CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030876363	0	30	-1.0	-49.92	295.70	-0.97	-50.89
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030876364	0	36	-1.0	-51.84	326.86	-0.71	-52.55
CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876365	0	32	-1.0	-58.95	298.02	-0.79	-59.74
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030876366	0	27	-1.0	-47.51	288.89	-0.99	-48.50
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C)O2)=C1	REAL300030876367	0	33	-1.0	-55.21	311.79	-1.31	-56.52
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030876368	0	30	-1.0	-52.20	281.60	-0.88	-53.08
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030876369	0	33	-1.0	-51.15	295.18	-1.25	-52.40
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030876370	0	31	-1.0	-48.10	302.97	-2.17	-50.27
CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030876371	0	27	-1.0	-51.63	284.02	-1.07	-52.70
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030876372	0	27	-1.0	-47.70	279.57	-1.39	-49.09
COC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C)O2)=C1	REAL300030876373	0	31	-1.0	-51.69	303.15	-2.11	-53.80
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Br)=CC=C3OC2)O1	REAL300030876374	0	30	-1.0	-46.55	300.16	-1.55	-48.10
CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030876375	0	27	-1.0	-46.98	290.44	-0.96	-47.94
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C)O2)C=C1	REAL300030876376	0	33	-1.0	-50.60	311.78	-1.29	-51.89
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030876377	0	27	-1.0	-49.42	283.59	-1.30	-50.72
CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030876378	0	27	-1.0	-50.63	279.02	-1.43	-52.06
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030876379	0	27	-1.0	-47.54	279.57	-1.40	-48.94
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030876380	0	27	-1.0	-48.03	278.26	-1.34	-49.37
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2Br)O1	REAL300030876381	0	27	-1.0	-47.22	290.34	-0.90	-48.12
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030876382	0	27	-1.0	-51.02	273.76	-1.41	-52.43
CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030876383	0	30	-1.0	-48.46	295.20	-0.67	-49.13
CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030876384	0	27	-1.0	-53.58	275.67	-1.49	-55.07
CC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030876385	0	27	-1.0	-46.21	274.95	-1.84	-48.05
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C)O2)C=C1	REAL300030876386	0	36	-1.0	-50.34	333.64	-0.37	-50.71
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030876387	0	27	-1.0	-47.51	283.98	-1.29	-48.80
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030876388	0	33	-1.0	-62.00	317.66	-4.46	-66.46
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C)O3)CCC2=C1	REAL300030876389	0	36	-1.0	-50.72	317.07	-0.99	-51.71
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030876390	0	30	-1.0	-51.18	289.15	-1.09	-52.27
CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030876391	0	30	-1.0	-50.42	294.67	-0.74	-51.16
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C)O1	REAL300030876392	0	37	-1.0	-52.12	322.52	-1.28	-53.40
CC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030876393	0	30	-1.0	-47.52	295.20	-0.66	-48.18
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2Cl)O1	REAL300030876394	0	27	-1.0	-47.52	291.68	-0.90	-48.42
CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2Br)O1	REAL300030876395	0	27	-1.0	-48.27	290.40	-0.90	-49.17
COC(CS(=O)(=O)[N-]C1=NN=C(C)O1)C1CCOCC1	REAL300030876396	0	38	-1.0	-51.85	315.69	-4.07	-55.92
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Br)=C2C)O1	REAL300030876397	0	30	-1.0	-49.13	290.86	-0.88	-50.01
CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030876398	0	24	-1.0	-46.15	279.39	-1.87	-48.02
CC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030876399	0	27	-1.0	-48.39	280.08	-1.34	-49.73
CC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030876400	0	27	-1.0	-49.01	276.84	-1.46	-50.47
COC(CS(=O)(=O)[N-]C1=NN=C(C)O1)C1=CC=C(F)C=C1	REAL300030876401	0	34	-1.0	-49.64	315.03	-1.57	-51.21
COC(CS(=O)(=O)[N-]C1=NN=C(C)O1)C1CCCCC1	REAL300030876402	0	40	-1.0	-48.13	324.10	-1.87	-50.00
CC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC=C2Br)O1	REAL300030876403	0	30	-1.0	-50.91	295.09	-0.74	-51.65
COC1=CC=CC(Br)=C1CS(=O)(=O)[N-]C1=NN=C(C)O1	REAL300030876404	0	31	-1.0	-54.93	301.84	-2.03	-56.96
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C)O1	REAL300030876405	0	37	-1.0	-52.91	330.62	-0.72	-53.63
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030876406	0	27	-1.0	-47.65	276.76	-1.46	-49.11
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030876407	0	43	-1.0	-50.44	358.83	1.85	-48.59
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C)O1	REAL300030876408	0	31	-1.0	-53.13	291.55	-2.54	-55.67
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2Br)O1	REAL300030876409	0	27	-1.0	-50.04	288.62	-0.97	-51.01
CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030876410	0	27	-1.0	-50.63	279.49	-1.38	-52.01
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030876411	0	34	-1.0	-53.91	315.33	-0.76	-54.67
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2C)O1	REAL300030876412	0	30	-1.0	-48.00	292.60	-0.70	-48.70
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030876413	0	30	-1.0	-44.69	301.35	-1.55	-46.24
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030876414	0	35	-1.0	-52.32	301.81	0.39	-51.93
CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030876415	0	30	-1.0	-46.73	295.59	-1.66	-48.39
CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030876416	0	28	-1.0	-50.34	283.31	-0.99	-51.33
CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030876417	0	28	-1.0	-47.27	286.34	-0.89	-48.16
CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030876418	0	28	-1.0	-46.57	286.33	-0.88	-47.45
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C)O2)C=C1	REAL300030876419	0	35	-1.0	-49.44	310.77	-1.56	-51.00
CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030876420	0	27	-1.0	-47.13	280.00	-1.34	-48.47
CC1=NN=C([N-]S(=O)(=O)CC2=CC(C3=CC=C(C)C=C3)=NO2)O1	REAL300030876421	0	36	-1.0	-51.51	333.34	-0.16	-51.67
CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030876422	0	28	-1.0	-46.56	296.01	-0.56	-47.12
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030876423	0	36	-1.0	-50.31	338.01	0.39	-49.92
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030876424	0	42	-1.0	-52.24	369.17	0.66	-51.58
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030876425	0	38	-1.0	-51.49	329.93	1.08	-50.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876426	0	38	-1.0	-59.46	340.32	0.57	-58.89
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876427	0	35	-1.0	-60.40	317.07	0.49	-59.91
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030876428	0	33	-1.0	-47.74	331.19	0.37	-47.37
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030876429	0	33	-1.0	-49.80	311.00	-0.50	-50.30
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)=C1	REAL300030876430	0	39	-1.0	-55.66	354.09	0.06	-55.60
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030876431	0	36	-1.0	-52.72	323.91	0.48	-52.24
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030876432	0	39	-1.0	-51.67	336.53	0.14	-51.53
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030876433	0	37	-1.0	-48.45	345.27	-0.81	-49.26
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030876434	0	33	-1.0	-51.97	326.32	0.29	-51.68
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030876435	0	33	-1.0	-47.91	321.87	-0.03	-47.94
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C=C1F	REAL300030876436	0	36	-1.0	-50.67	326.00	0.11	-50.56
COC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)=C1	REAL300030876437	0	37	-1.0	-52.17	345.45	-0.75	-52.92
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)=C1	REAL300030876438	0	39	-1.0	-52.17	342.09	0.71	-51.46
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030876439	0	33	-1.0	-47.28	332.74	0.40	-46.88
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C=C1	REAL300030876440	0	39	-1.0	-50.87	354.08	0.06	-50.81
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030876441	0	33	-1.0	-49.79	325.89	0.06	-49.73
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030876442	0	33	-1.0	-51.86	312.86	-0.17	-52.03
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030876443	0	33	-1.0	-50.87	321.32	-0.07	-50.94
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030876444	0	33	-1.0	-47.94	321.87	-0.04	-47.98
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030876445	0	33	-1.0	-48.43	320.57	0.02	-48.41
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C(F)=C1	REAL300030876446	0	36	-1.0	-53.72	326.00	0.11	-53.61
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030876447	0	33	-1.0	-55.70	309.90	-0.54	-56.24
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2Br)O1	REAL300030876448	0	33	-1.0	-47.55	332.71	0.47	-47.08
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030876449	0	36	-1.0	-50.47	321.14	-0.81	-51.28
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030876450	0	33	-1.0	-51.36	316.09	-0.05	-51.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030876451	0	36	-1.0	-48.90	337.51	0.69	-48.21
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C=C1	REAL300030876452	0	40	-1.0	-50.00	350.28	-0.53	-50.53
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030876453	0	33	-1.0	-53.91	318.09	-0.13	-54.04
CC(C)C1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030876454	0	33	-1.0	-46.43	317.25	-0.49	-46.92
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C=C1	REAL300030876455	0	42	-1.0	-50.55	375.94	0.98	-49.57
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030876456	0	33	-1.0	-47.87	326.29	0.07	-47.80
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030876457	0	39	-1.0	-62.46	359.97	-3.10	-65.56
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C(C)C)O3)CCC2=C1	REAL300030876458	0	42	-1.0	-51.16	359.37	0.38	-50.78
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030876459	0	36	-1.0	-51.57	331.46	0.26	-51.31
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1=CC=CC=C1	REAL300030876460	0	40	-1.0	-51.72	350.90	-0.29	-52.01
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030876461	0	36	-1.0	-50.86	336.97	0.63	-50.23
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876462	0	39	-1.0	-51.53	329.24	0.63	-50.90
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030876463	0	33	-1.0	-50.01	316.01	-0.09	-50.10
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876464	0	43	-1.0	-52.53	364.83	0.07	-52.46
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876465	0	42	-1.0	-53.97	346.63	-1.10	-55.07
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030876466	0	36	-1.0	-47.81	337.51	0.70	-47.11
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2Cl)O1	REAL300030876467	0	33	-1.0	-47.95	334.05	0.46	-47.49
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2Br)O1	REAL300030876468	0	33	-1.0	-48.57	332.71	0.46	-48.11
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030876469	0	37	-1.0	-55.54	341.52	0.57	-54.97
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1CCOCC1	REAL300030876470	0	44	-1.0	-52.42	357.99	-2.71	-55.13
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876471	0	36	-1.0	-49.56	333.15	0.48	-49.08
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030876472	0	30	-1.0	-46.61	321.70	-0.50	-47.11
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030876473	0	33	-1.0	-48.52	316.00	-0.09	-48.61
CC(C)C1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030876474	0	43	-1.0	-49.98	354.19	-1.26	-51.24
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030876475	0	36	-1.0	-52.08	326.34	0.21	-51.87
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1CCOC1	REAL300030876476	0	41	-1.0	-48.84	340.86	-3.58	-52.42
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030876477	0	33	-1.0	-48.71	322.38	0.02	-48.69
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030876478	0	33	-1.0	-49.24	319.15	-0.09	-49.33
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1=CC=C(F)C=C1	REAL300030876479	0	40	-1.0	-49.95	357.33	-0.22	-50.17
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1CCCC1	REAL300030876480	0	43	-1.0	-50.42	352.88	-0.99	-51.41
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1CCCCC1	REAL300030876481	0	46	-1.0	-48.60	366.40	-0.51	-49.11
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)=C1	REAL300030876482	0	36	-1.0	-51.30	337.40	0.62	-50.68
COC1=CC=CC(Br)=C1CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876483	0	37	-1.0	-55.52	344.14	-0.67	-56.19
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876484	0	43	-1.0	-53.29	372.93	0.65	-52.64
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030876485	0	33	-1.0	-47.97	319.15	-0.08	-48.05
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030876486	0	49	-1.0	-50.93	401.13	3.21	-47.72
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876487	0	37	-1.0	-53.60	333.86	-1.17	-54.77
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030876488	0	34	-1.0	-47.88	324.08	0.38	-47.50
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2Br)O1	REAL300030876489	0	33	-1.0	-50.43	330.82	0.40	-50.03
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030876490	0	33	-1.0	-50.93	321.70	0.00	-50.93
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030876491	0	40	-1.0	-54.27	357.63	0.61	-53.66
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030876492	0	36	-1.0	-48.42	334.90	0.65	-47.77
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030876493	0	34	-1.0	-50.97	321.59	0.28	-50.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030876494	0	36	-1.0	-49.29	327.19	0.25	-49.04
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030876495	0	36	-1.0	-44.96	343.68	-0.19	-45.15
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030876496	0	41	-1.0	-52.71	345.07	1.72	-50.99
CC(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030876497	0	36	-1.0	-47.05	337.90	-0.29	-47.34
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030876498	0	34	-1.0	-50.80	325.61	0.36	-50.44
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030876499	0	34	-1.0	-47.45	313.76	-0.08	-47.53
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030876500	0	34	-1.0	-47.79	328.65	0.47	-47.32
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030876501	0	34	-1.0	-46.93	328.64	0.47	-46.46
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C=C1	REAL300030876502	0	41	-1.0	-49.88	353.08	-0.21	-50.09
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030876503	0	33	-1.0	-47.48	322.38	0.03	-47.45
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C(C)C)O3)=C2)C=C1	REAL300030876504	0	42	-1.0	-51.79	375.64	1.22	-50.57
CC(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030876505	0	34	-1.0	-47.02	338.31	0.79	-46.23
CC(C)C1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030876506	0	42	-1.0	-50.52	346.12	0.30	-50.22
CC(C)C1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030876507	0	35	-1.0	-53.73	322.47	-3.61	-57.34
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876508	0	34	-1.0	-51.03	327.09	0.68	-50.35
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300030876509	0	40	-1.0	-52.83	358.25	0.95	-51.88
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030876510	0	36	-1.0	-52.24	319.01	1.38	-50.86
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876511	0	36	-1.0	-60.17	329.40	0.87	-59.30
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876512	0	33	-1.0	-61.22	306.15	0.79	-60.43
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876513	0	31	-1.0	-48.48	320.27	0.66	-47.82
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CC2)O1	REAL300030876514	0	31	-1.0	-50.58	300.08	-0.20	-50.78
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)=C1	REAL300030876515	0	37	-1.0	-56.37	343.17	0.34	-56.03
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(C2CC2)O1	REAL300030876516	0	34	-1.0	-53.52	312.98	0.79	-52.73
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030876517	0	37	-1.0	-52.21	326.57	0.42	-51.79
O=S(=O)(CC1=CC=C(OC(F)(F)F)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876518	0	35	-1.0	-49.14	334.36	-0.51	-49.65
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876519	0	31	-1.0	-52.74	315.40	0.59	-52.15
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876520	0	31	-1.0	-48.69	310.95	0.26	-48.43
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1F	REAL300030876521	0	34	-1.0	-51.44	315.08	0.40	-51.04
COC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)=C1	REAL300030876522	0	35	-1.0	-52.96	334.54	-0.44	-53.40
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC(Br)=CC=C2OC1	REAL300030876523	0	34	-1.0	-47.55	331.54	0.12	-47.43
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)=CC(C)=C1	REAL300030876524	0	37	-1.0	-53.02	331.18	1.02	-52.00
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876525	0	31	-1.0	-48.03	321.82	0.71	-47.32
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1	REAL300030876526	0	37	-1.0	-51.59	343.17	0.37	-51.22
O=S(=O)(CC1=CC=C(Br)C=C1F)[N-]C1=NN=C(C2CC2)O1	REAL300030876527	0	31	-1.0	-50.54	314.97	0.36	-50.18
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876528	0	31	-1.0	-52.65	301.91	0.14	-52.51
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(C2CC2)O1	REAL300030876529	0	31	-1.0	-51.68	310.40	0.24	-51.44
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876530	0	31	-1.0	-48.63	310.95	0.25	-48.38
O=S(=O)(CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876531	0	31	-1.0	-49.17	309.65	0.32	-48.85
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C(F)=C1	REAL300030876532	0	34	-1.0	-54.54	315.08	0.41	-54.13
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CC2)O1	REAL300030876533	0	31	-1.0	-56.58	298.98	-0.24	-56.82
O=S(=O)(CC1=CC=C(Cl)C=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876534	0	31	-1.0	-48.27	321.80	0.77	-47.50
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030876535	0	34	-1.0	-51.13	310.25	-0.51	-51.64
O=S(=O)(CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876536	0	31	-1.0	-52.16	305.15	0.26	-51.90
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876537	0	34	-1.0	-49.62	326.59	0.99	-48.63
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1	REAL300030876538	0	38	-1.0	-50.74	339.36	-0.22	-50.96
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876539	0	31	-1.0	-54.70	307.15	0.18	-54.52
CC1(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1(Cl)Cl	REAL300030876540	0	31	-1.0	-47.18	306.34	-0.18	-47.36
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1	REAL300030876541	0	40	-1.0	-51.35	365.03	1.29	-50.06
O=S(=O)(CC1=CC=C(Br)C(F)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876542	0	31	-1.0	-48.58	315.37	0.36	-48.22
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)=C1	REAL300030876543	0	37	-1.0	-63.24	349.05	-2.80	-66.04
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CC4)O3)CCC2=C1	REAL300030876544	0	40	-1.0	-51.87	348.46	0.69	-51.18
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876545	0	34	-1.0	-52.50	322.53	0.63	-51.87
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1=CC=CC=C1	REAL300030876546	0	38	-1.0	-52.48	340.00	0.02	-52.46
O=S(=O)(CCC1=CC=CC=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876547	0	34	-1.0	-51.61	326.06	0.93	-50.68
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876548	0	37	-1.0	-52.42	318.50	0.92	-51.50
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876549	0	31	-1.0	-50.79	305.09	0.20	-50.59
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876550	0	41	-1.0	-53.31	353.91	0.38	-52.93
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876551	0	40	-1.0	-52.43	336.73	-1.18	-53.61
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876552	0	34	-1.0	-48.62	326.59	1.00	-47.62
O=S(=O)(CC1=CC=C(Br)C=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876553	0	31	-1.0	-48.65	323.14	0.76	-47.89
O=S(=O)(CC1=CC(Cl)=CC=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876554	0	31	-1.0	-49.34	321.79	0.77	-48.57
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1	REAL300030876555	0	35	-1.0	-56.17	330.60	0.87	-55.30
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCOCC1	REAL300030876556	0	42	-1.0	-53.15	347.07	-2.41	-55.56
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876557	0	34	-1.0	-50.34	322.23	0.79	-49.55
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876558	0	28	-1.0	-47.28	310.78	-0.21	-47.49
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876559	0	31	-1.0	-49.28	305.09	0.22	-49.06
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030876560	0	41	-1.0	-50.71	343.28	-0.97	-51.68
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CC2)O1	REAL300030876561	0	34	-1.0	-52.73	315.42	0.51	-52.22
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCOC1	REAL300030876562	0	39	-1.0	-49.48	329.94	-3.28	-52.76
O=S(=O)(CC1=CC(F)=CC=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876563	0	31	-1.0	-49.51	311.46	0.33	-49.18
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876564	0	31	-1.0	-50.06	308.23	0.21	-49.85
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1=CC=C(F)C=C1	REAL300030876565	0	38	-1.0	-50.69	346.41	0.09	-50.60
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCCC1	REAL300030876566	0	41	-1.0	-48.94	338.90	-0.74	-49.68
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCCCC1	REAL300030876567	0	44	-1.0	-49.36	355.49	-0.21	-49.57
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)=C1	REAL300030876568	0	34	-1.0	-52.16	326.48	0.93	-51.23
COC1=CC=CC(Br)=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876569	0	35	-1.0	-56.26	333.22	-0.37	-56.63
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876570	0	41	-1.0	-51.80	369.20	0.45	-51.35
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876571	0	31	-1.0	-48.73	308.24	0.22	-48.51
O=S(=O)(CC1=CC=C(C2CCCCC2)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876572	0	47	-1.0	-51.66	390.21	3.51	-48.15
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876573	0	35	-1.0	-54.33	322.93	-0.87	-55.20
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876574	0	32	-1.0	-48.51	313.16	0.67	-47.84
O=S(=O)(CC1=CC=CC(Cl)=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876575	0	31	-1.0	-51.18	319.90	0.71	-50.47
O=S(=O)(CC1=CC=CC(F)=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876576	0	31	-1.0	-51.73	310.77	0.30	-51.43
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876577	0	38	-1.0	-54.94	346.72	0.91	-54.03
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030876578	0	34	-1.0	-49.16	324.00	0.96	-48.20
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876579	0	32	-1.0	-51.73	310.67	0.59	-51.14
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876580	0	34	-1.0	-50.02	316.27	0.55	-49.47
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300030876581	0	34	-1.0	-45.62	332.75	0.12	-45.50
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030876582	0	39	-1.0	-53.38	334.15	2.02	-51.36
O=S(=O)([N-]C1=NN=C(C2CC2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030876583	0	34	-1.0	-47.71	326.98	0.02	-47.69
O=S(=O)(C=CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876584	0	32	-1.0	-51.55	314.69	0.67	-50.88
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876585	0	32	-1.0	-48.13	302.84	0.23	-47.90
O=S(=O)(C=CC1=CC=CC(Br)=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876586	0	32	-1.0	-48.44	317.72	0.77	-47.67
O=S(=O)(C=CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030876587	0	32	-1.0	-47.58	317.72	0.78	-46.80
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C=C1	REAL300030876588	0	39	-1.0	-50.46	342.15	0.09	-50.37
O=S(=O)(CC1=CC=C(F)C=C1Br)[N-]C1=NN=C(C2CC2)O1	REAL300030876589	0	31	-1.0	-48.27	311.47	0.33	-47.94
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C4CC4)O3)=C2)C=C1	REAL300030876590	0	40	-1.0	-52.50	364.72	1.52	-50.98
O=S(=O)(C=CC1=CC=C(Cl)C=C1Cl)[N-]C1=NN=C(C2CC2)O1	REAL300030876591	0	32	-1.0	-47.72	327.40	1.10	-46.62
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CC2)O1	REAL300030876592	0	33	-1.0	-54.49	311.54	-3.32	-57.81
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030876593	0	36	-1.0	-49.72	338.69	0.56	-49.16
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030876594	0	42	-1.0	-51.52	369.84	0.82	-50.70
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030876595	0	38	-1.0	-50.80	330.60	1.25	-49.55
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876596	0	38	-1.0	-58.69	341.00	0.74	-57.95
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876597	0	35	-1.0	-58.33	320.65	0.72	-57.61
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030876598	0	33	-1.0	-47.13	331.87	0.52	-46.61
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030876599	0	33	-1.0	-49.22	311.69	-0.34	-49.56
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(=O)OC)=C2)O1	REAL300030876600	0	39	-1.0	-54.88	354.77	0.22	-54.66
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030876601	0	36	-1.0	-52.01	324.59	0.65	-51.36
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030876602	0	39	-1.0	-50.98	337.20	0.30	-50.68
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030876603	0	37	-1.0	-47.76	345.95	-0.64	-48.40
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030876604	0	33	-1.0	-51.31	327.00	0.45	-50.86
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030876605	0	33	-1.0	-47.31	322.55	0.12	-47.19
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C(F)=C2)O1	REAL300030876606	0	36	-1.0	-50.09	326.68	0.27	-49.82
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(OC)=CC=C2Br)O1	REAL300030876607	0	37	-1.0	-51.59	346.13	-0.57	-52.16
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)O1	REAL300030876608	0	39	-1.0	-51.56	342.77	0.88	-50.68
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030876609	0	33	-1.0	-46.66	333.42	0.56	-46.10
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OC)C=C2)O1	REAL300030876610	0	39	-1.0	-50.25	354.76	0.23	-50.02
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030876611	0	33	-1.0	-49.17	326.58	0.22	-48.95
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030876612	0	33	-1.0	-51.25	313.35	0.01	-51.24
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030876613	0	33	-1.0	-50.26	322.00	0.11	-50.15
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030876614	0	33	-1.0	-47.26	322.55	0.11	-47.15
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030876615	0	33	-1.0	-47.79	321.25	0.19	-47.60
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C=C2F)O1	REAL300030876616	0	36	-1.0	-53.01	326.68	0.27	-52.74
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030876617	0	33	-1.0	-55.09	310.58	-0.38	-55.47
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2Br)O1	REAL300030876618	0	33	-1.0	-46.95	333.32	0.62	-46.33
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030876619	0	36	-1.0	-49.79	321.82	-0.65	-50.44
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030876620	0	33	-1.0	-50.72	316.57	0.12	-50.60
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030876621	0	36	-1.0	-48.19	338.18	0.85	-47.34
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(OC)C=C2)O1	REAL300030876622	0	40	-1.0	-49.33	350.95	-0.36	-49.69
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030876623	0	33	-1.0	-53.26	318.77	0.03	-53.23
CCCC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030876624	0	33	-1.0	-45.81	317.93	-0.33	-46.14
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OCC)C=C2)O1	REAL300030876625	0	42	-1.0	-49.94	376.62	1.16	-48.78
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030876626	0	33	-1.0	-47.17	326.96	0.22	-46.95
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030876627	0	39	-1.0	-61.84	360.65	-2.92	-64.76
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC)C=C3CC2)O1	REAL300030876628	0	42	-1.0	-50.48	360.05	0.54	-49.94
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030876629	0	36	-1.0	-50.96	332.13	0.43	-50.53
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=CC=C2)O1	REAL300030876630	0	40	-1.0	-51.03	351.58	-0.12	-51.15
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030876631	0	36	-1.0	-50.15	337.64	0.79	-49.36
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(C)C=CC=C2C)O1	REAL300030876632	0	39	-1.0	-50.94	329.91	0.80	-50.14
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030876633	0	33	-1.0	-49.39	316.68	0.06	-49.33
CCCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=CC=C2)OC)O1	REAL300030876634	0	43	-1.0	-51.84	365.50	0.24	-51.60
CCCC1=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O1	REAL300030876635	0	42	-1.0	-53.32	347.30	-0.93	-54.25
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030876636	0	36	-1.0	-47.16	338.18	0.86	-46.30
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2Cl)O1	REAL300030876637	0	33	-1.0	-47.29	334.66	0.62	-46.67
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2Br)O1	REAL300030876638	0	33	-1.0	-47.99	333.39	0.64	-47.35
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030876639	0	37	-1.0	-54.74	342.22	0.73	-54.01
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOCC2)O1	REAL300030876640	0	44	-1.0	-51.68	358.68	-2.55	-54.23
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Br)=C2C)O1	REAL300030876641	0	36	-1.0	-48.97	333.84	0.65	-48.32
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030876642	0	30	-1.0	-46.02	322.37	-0.33	-46.35
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030876643	0	33	-1.0	-47.89	316.68	0.08	-47.81
CCCC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030876644	0	43	-1.0	-49.21	354.87	-1.10	-50.31
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030876645	0	36	-1.0	-51.30	327.01	0.38	-50.92
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOC2)O1	REAL300030876646	0	41	-1.0	-48.18	341.54	-3.41	-51.59
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030876647	0	33	-1.0	-48.10	323.05	0.19	-47.91
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030876648	0	33	-1.0	-48.68	319.83	0.08	-48.60
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=C(F)C=C2)O1	REAL300030876649	0	40	-1.0	-49.17	359.11	-0.45	-49.62
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCC2)O1	REAL300030876650	0	43	-1.0	-49.81	353.56	-0.82	-50.63
CCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCCC2)O1	REAL300030876651	0	46	-1.0	-47.98	367.08	-0.34	-48.32
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC=C2Br)O1	REAL300030876652	0	36	-1.0	-50.65	338.08	0.78	-49.87
CCCC1=NN=C([N-]S(=O)(=O)CC2=C(Br)C=CC=C2OC)O1	REAL300030876653	0	37	-1.0	-54.83	344.82	-0.51	-55.34
CCCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=C(F)C=C2)OC)O1	REAL300030876654	0	43	-1.0	-52.53	373.61	0.81	-51.72
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030876655	0	33	-1.0	-47.37	319.74	0.07	-47.30
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030876656	0	49	-1.0	-50.19	401.81	3.37	-46.82
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2OC)O1	REAL300030876657	0	37	-1.0	-52.95	334.53	-1.02	-53.97
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030876658	0	34	-1.0	-47.08	324.76	0.54	-46.54
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2Br)O1	REAL300030876659	0	33	-1.0	-49.82	331.50	0.56	-49.26
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030876660	0	33	-1.0	-50.36	322.38	0.16	-50.20
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030876661	0	40	-1.0	-53.48	358.31	0.77	-52.71
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2C)O1	REAL300030876662	0	36	-1.0	-47.80	335.58	0.82	-46.98
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030876663	0	34	-1.0	-50.32	322.27	0.44	-49.88
CCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030876664	0	36	-1.0	-48.60	327.86	0.41	-48.19
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030876665	0	36	-1.0	-44.36	344.36	-0.03	-44.39
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030876666	0	41	-1.0	-52.05	344.79	1.92	-50.13
CCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030876667	0	36	-1.0	-46.31	338.55	-0.12	-46.43
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030876668	0	34	-1.0	-50.13	326.28	0.53	-49.60
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030876669	0	34	-1.0	-46.78	314.44	0.08	-46.70
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030876670	0	34	-1.0	-47.03	329.32	0.64	-46.39
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030876671	0	34	-1.0	-46.23	329.31	0.64	-45.59
CCCC1=NN=C([N-]S(=O)(=O)C(C)=CC2=CC=C(OC)C=C2)O1	REAL300030876672	0	41	-1.0	-49.12	353.74	-0.10	-49.22
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030876673	0	33	-1.0	-46.88	322.98	0.18	-46.70
CCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C3=CC=C(C)C=C3)=NO2)O1	REAL300030876674	0	42	-1.0	-51.12	376.32	1.38	-49.74
CCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030876675	0	34	-1.0	-46.34	338.98	0.95	-45.39
CCCC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030876676	0	42	-1.0	-49.87	346.80	0.46	-49.41
CCCC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030876677	0	35	-1.0	-53.15	323.15	-3.45	-56.60
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876678	0	28	-1.0	-39.80	284.50	-1.06	-40.86
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876679	0	30	-1.0	-40.66	315.15	-0.53	-41.19
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC=CC=C2CC1	REAL300030876680	0	32	-1.0	-41.09	307.07	0.15	-40.94
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876681	0	27	-1.0	-39.12	282.83	-1.46	-40.58
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876682	0	30	-1.0	-39.67	297.92	-0.74	-40.41
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876683	0	27	-1.0	-40.76	282.83	-1.46	-42.22
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876684	0	27	-1.0	-43.90	281.73	-1.50	-45.40
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)=C1	REAL300030876685	0	30	-1.0	-41.72	297.83	-0.87	-42.59
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876686	0	32	-1.0	-48.96	317.47	-0.35	-49.31
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876687	0	27	-1.0	-41.56	276.41	-1.52	-43.08
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876688	0	29	-1.0	-50.22	294.22	-0.44	-50.66
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876689	0	27	-1.0	-38.40	308.34	-0.55	-38.95
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876690	0	30	-1.0	-41.43	290.76	-0.88	-42.31
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876691	0	27	-1.0	-40.20	288.16	-1.43	-41.63
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)=C1	REAL300030876692	0	33	-1.0	-45.78	331.24	-0.87	-46.65
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876693	0	30	-1.0	-42.73	301.05	-0.44	-43.17
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC=CC=C2OCC1	REAL300030876694	0	33	-1.0	-41.24	314.64	-0.81	-42.05
O=S(=O)(CC1=CC=C(OC(F)(F)F)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876695	0	31	-1.0	-38.98	322.42	-1.74	-40.72
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876696	0	27	-1.0	-42.10	303.47	-0.63	-42.73
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876697	0	27	-1.0	-38.69	299.02	-0.95	-39.64
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1F	REAL300030876698	0	30	-1.0	-40.89	303.15	-0.81	-41.70
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)=C1	REAL300030876699	0	33	-1.0	-42.09	319.24	-0.21	-42.30
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876700	0	35	-1.0	-39.07	324.00	-0.64	-39.71
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876701	0	32	-1.0	-39.18	298.57	-1.70	-40.88
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876702	0	27	-1.0	-37.85	309.89	-0.52	-38.37
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1	REAL300030876703	0	33	-1.0	-41.48	331.23	-0.87	-42.35
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876704	0	27	-1.0	-42.00	290.00	-1.09	-43.09
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876705	0	27	-1.0	-41.10	298.47	-0.99	-42.09
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876706	0	27	-1.0	-38.61	299.02	-0.96	-39.57
O=S(=O)(CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876707	0	27	-1.0	-38.79	297.72	-0.91	-39.70
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C(F)=C1	REAL300030876708	0	30	-1.0	-43.57	303.15	-0.81	-44.38
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876709	0	27	-1.0	-45.52	287.05	-1.47	-46.99
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876710	0	30	-1.0	-49.59	288.04	-4.28	-53.87
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC=CC=C2OC1	REAL300030876711	0	30	-1.0	-40.42	298.32	-1.74	-42.16
O=S(=O)(CC1=CC=CC=C1Br)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876712	0	27	-1.0	-41.59	293.23	-0.97	-42.56
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876713	0	30	-1.0	-39.22	314.65	-0.23	-39.45
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1	REAL300030876714	0	34	-1.0	-40.36	327.43	-1.44	-41.80
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876715	0	27	-1.0	-43.84	295.13	-1.05	-44.89
CC1(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)CC1(Cl)Cl	REAL300030876716	0	27	-1.0	-36.98	294.40	-1.42	-38.40
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1	REAL300030876717	0	36	-1.0	-41.15	353.09	0.06	-41.09
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)=C1	REAL300030876718	0	33	-1.0	-52.33	337.12	-4.01	-56.34
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C(F)(F)F)O3)CCC2=C1	REAL300030876719	0	36	-1.0	-41.01	336.52	-0.55	-41.56
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876720	0	30	-1.0	-41.80	308.60	-0.66	-42.46
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1=CC=CC=C1	REAL300030876721	0	34	-1.0	-39.88	323.91	-1.74	-41.62
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876722	0	33	-1.0	-41.38	306.39	-0.29	-41.67
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876723	0	27	-1.0	-40.35	293.15	-1.02	-41.37
CCC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)OC	REAL300030876724	0	30	-1.0	-41.15	285.62	-3.63	-44.78
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876725	0	37	-1.0	-42.57	341.98	-0.85	-43.42
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876726	0	36	-1.0	-41.15	322.70	-2.40	-43.55
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876727	0	31	-1.0	-37.38	303.71	-2.93	-40.31
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876728	0	30	-1.0	-38.34	314.65	-0.22	-38.56
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1	REAL300030876729	0	31	-1.0	-45.75	318.67	-0.36	-46.11
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1CC1	REAL300030876730	0	31	-1.0	-40.85	294.89	-2.90	-43.75
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1CCOCC1	REAL300030876731	0	38	-1.0	-42.28	335.14	-3.63	-45.91
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C(C)C	REAL300030876732	0	33	-1.0	-41.51	302.80	-3.09	-44.60
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876733	0	24	-1.0	-36.98	298.84	-1.43	-38.41
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876734	0	27	-1.0	-38.98	293.15	-1.01	-39.99
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876735	0	37	-1.0	-40.24	331.34	-2.19	-42.43
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876736	0	30	-1.0	-41.96	303.49	-0.71	-42.67
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1CCOC1	REAL300030876737	0	35	-1.0	-41.21	317.33	-4.73	-45.94
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876738	0	27	-1.0	-39.69	296.30	-1.02	-40.71
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1=CC=C(F)C=C1	REAL300030876739	0	34	-1.0	-40.22	334.48	-1.13	-41.35
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1CCCC1	REAL300030876740	0	37	-1.0	-38.21	326.96	-1.96	-40.17
COC(CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1)C1CCCCC1	REAL300030876741	0	40	-1.0	-38.53	343.56	-1.44	-39.97
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876742	0	37	-1.0	-43.41	350.08	-0.28	-43.69
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876743	0	27	-1.0	-38.53	296.22	-1.02	-39.55
O=S(=O)(CC1=CC=C(C2CCCCC2)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876744	0	43	-1.0	-40.91	378.28	2.29	-38.62
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876745	0	31	-1.0	-43.50	311.00	-2.10	-45.60
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876746	0	28	-1.0	-37.88	301.23	-0.54	-38.42
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876747	0	34	-1.0	-44.57	334.78	-0.32	-44.89
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876748	0	28	-1.0	-40.81	298.74	-0.63	-41.44
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876749	0	26	-1.0	-38.78	270.63	-2.84	-41.62
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876750	0	30	-1.0	-39.61	304.33	-0.67	-40.28
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300030876751	0	30	-1.0	-35.50	320.81	-1.12	-36.62
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC=CC=C2CCC1	REAL300030876752	0	35	-1.0	-42.17	321.26	0.83	-41.34
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030876753	0	30	-1.0	-37.20	315.04	-1.22	-38.42
O=S(=O)(C=CC1=CC=CC=C1Br)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876754	0	28	-1.0	-40.63	302.76	-0.55	-41.18
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876755	0	28	-1.0	-37.67	290.90	-1.00	-38.67
O=S(=O)(C=CC1=CC=CC(Br)=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876756	0	28	-1.0	-37.81	305.79	-0.45	-38.26
O=S(=O)(C=CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876757	0	28	-1.0	-37.26	305.79	-0.44	-37.70
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C=C1	REAL300030876758	0	35	-1.0	-39.87	330.22	-1.14	-41.01
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C(F)(F)F)O3)=C2)C=C1	REAL300030876759	0	36	-1.0	-42.40	352.79	0.28	-42.12
O=S(=O)(C=CC1=CC=C(Cl)C=C1Cl)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876760	0	28	-1.0	-37.19	315.46	-0.12	-37.31
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876761	0	29	-1.0	-39.30	272.91	-2.28	-41.58
O=S(=O)([N-]C1=NN=C(C(F)(F)F)O1)C1(C(F)F)CC1	REAL300030876762	0	24	-1.0	-40.04	252.98	-2.32	-42.36
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876763	0	27	-1.0	-39.68	271.39	-2.37	-42.05
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C1	REAL300030876764	0	33	-1.0	-40.32	299.13	-1.26	-41.58
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C(F)(F)F)O2)C1	REAL300030876765	0	36	-1.0	-40.40	323.27	-0.63	-41.03
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C(F)(F)F)O1	REAL300030876766	0	29	-1.0	-43.80	299.62	-4.53	-48.33
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C=CC3=CC=CC=C3)O2)=C1	REAL300030876767	0	42	-1.0	-52.08	375.96	1.56	-50.52
COCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876768	0	38	-1.0	-48.99	341.64	-2.86	-51.85
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C3CCCCC3)O2)=C1	REAL300030876769	0	44	-1.0	-53.01	369.40	0.80	-52.21
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C3=CC4=CC=CC=C4CC3)O2)=C1	REAL300030876770	0	46	-1.0	-53.60	398.52	2.79	-50.81
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(F)C=C3)O2)=C1	REAL300030876771	0	41	-1.0	-50.79	374.28	1.16	-49.63
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCC3=CC=CC=C3)O2)=C1	REAL300030876772	0	44	-1.0	-51.72	389.37	1.88	-49.84
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC(F)=C3)O2)=C1	REAL300030876773	0	41	-1.0	-52.56	374.29	1.16	-51.40
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3F)O2)=C1	REAL300030876774	0	41	-1.0	-56.17	373.18	1.13	-55.04
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC(C)=C3)O2)=C1	REAL300030876775	0	44	-1.0	-54.07	389.28	1.76	-52.31
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCC3CC3)O2)=C1	REAL300030876776	0	41	-1.0	-51.18	361.08	0.42	-50.76
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3)O2)=C1	REAL300030876777	0	41	-1.0	-53.68	367.87	1.10	-52.58
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3C)O2)=C1	REAL300030876778	0	44	-1.0	-53.76	382.21	1.74	-52.02
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(F)C=C3F)O2)=C1	REAL300030876779	0	41	-1.0	-51.98	379.60	1.20	-50.78
CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876780	0	37	-1.0	-51.25	329.47	-1.15	-52.40
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(C)C(F)=C3)O2)=C1	REAL300030876781	0	44	-1.0	-52.97	394.60	1.81	-51.16
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC(C)=CC(C)=C3)O2)=C1	REAL300030876782	0	47	-1.0	-54.46	410.69	2.42	-52.04
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876783	0	49	-1.0	-51.16	415.46	1.98	-49.18
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCCC(C)C)O2)=C1	REAL300030876784	0	46	-1.0	-51.41	390.03	0.92	-50.49
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3Cl)O2)=C1	REAL300030876785	0	41	-1.0	-54.10	381.47	1.54	-52.56
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(C)C=C3F)O2)=C1	REAL300030876786	0	44	-1.0	-55.92	394.60	1.81	-54.11
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=C(F)C=CC=C3F)O2)=C1	REAL300030876787	0	41	-1.0	-57.91	378.50	1.15	-56.76
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O2)=C1	REAL300030876788	0	44	-1.0	-62.21	380.16	-1.65	-63.86
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C3=CC4=CC=CC=C4OC3)O2)=C1	REAL300030876789	0	44	-1.0	-52.68	389.77	0.89	-51.79
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCCCF)O2)=C1	REAL300030876790	0	40	-1.0	-50.93	357.55	-0.23	-51.16
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(C)OC)O2)=C1	REAL300030876791	0	41	-1.0	-53.76	360.75	-1.90	-55.66
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=C(C)C=CC=C3C)O2)=C1	REAL300030876792	0	47	-1.0	-53.75	398.02	2.32	-51.43
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=CC(Cl)=C3)O2)=C1	REAL300030876793	0	41	-1.0	-52.26	384.61	1.61	-50.65
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876794	0	39	-1.0	-52.74	356.75	0.15	-52.59
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876795	0	41	-1.0	-51.29	363.78	0.19	-51.10
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1)OC	REAL300030876796	0	44	-1.0	-53.37	377.08	-1.01	-54.38
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O2)=C1	REAL300030876797	0	50	-1.0	-53.50	414.15	0.23	-53.27
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCOCC3CC3)O2)=C1	REAL300030876798	0	45	-1.0	-49.06	395.16	-0.31	-49.37
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(CC#N)C=C3)O2)=C1	REAL300030876799	0	45	-1.0	-57.64	410.14	2.27	-55.37
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(OC)C3CC3)O2)=C1	REAL300030876800	0	45	-1.0	-53.11	386.35	-0.27	-53.38
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(OC)C(C)C)O2)=C1	REAL300030876801	0	47	-1.0	-56.04	390.98	-0.15	-56.19
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=CC=C(Cl)C=C3)O2)=C1	REAL300030876802	0	41	-1.0	-50.79	384.61	1.62	-49.17
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCCC3CCOCC3)O2)=C1	REAL300030876803	0	51	-1.0	-52.17	422.80	0.43	-51.74
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCC3=CC=CC=C3F)O2)=C1	REAL300030876804	0	44	-1.0	-54.20	394.94	1.91	-52.29
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(OC)C3CCOC3)O2)=C1	REAL300030876805	0	49	-1.0	-50.98	409.46	-1.87	-52.85
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(OC)C3CCCC3)O2)=C1	REAL300030876806	0	51	-1.0	-50.48	418.41	0.65	-49.83
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O2)=C1	REAL300030876807	0	40	-1.0	-50.39	362.08	-0.23	-50.62
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3(F)CC3)O2)=C1	REAL300030876808	0	38	-1.0	-55.63	344.88	-0.32	-55.95
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CCC3=CC=CC(F)=C3)O2)=C1	REAL300030876809	0	44	-1.0	-51.54	395.79	1.94	-49.60
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C=CC3=CC=C(F)C=C3)O2)=C1	REAL300030876810	0	42	-1.0	-49.55	382.36	1.62	-47.93
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876811	0	41	-1.0	-49.00	363.50	-1.90	-50.90
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3CC3)O2)=C1	REAL300030876812	0	38	-1.0	-52.17	339.55	-0.37	-52.54
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2=CC=CC(OC)=C2)O1	REAL300030876813	0	38	-1.0	-49.59	344.53	-0.67	-50.26
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(C)C3CC3)O2)=C1	REAL300030876814	0	44	-1.0	-51.55	374.86	1.06	-50.49
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O2)=C1	REAL300030876815	0	43	-1.0	-51.17	364.36	0.34	-50.83
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)C3(C(F)F)CC3)O2)=C1	REAL300030876816	0	38	-1.0	-57.85	346.24	0.36	-57.49
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3CC(F)C3)O2)=C1	REAL300030876817	0	41	-1.0	-54.23	362.81	0.25	-53.98
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3(C)CC(C)C3)O2)=C1	REAL300030876818	0	47	-1.0	-52.64	390.59	1.36	-51.28
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3CC(C(C)C)C3)O2)=C1	REAL300030876819	0	50	-1.0	-52.76	414.72	2.00	-50.76
COC1=CC=CC(CC2=NN=C([N-]S(=O)(=O)CC3=NOC(C4CC4)=N3)O2)=C1	REAL300030876820	0	43	-1.0	-56.07	391.06	-1.91	-57.98
COCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876821	0	38	-1.0	-46.15	355.24	-2.24	-48.39
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)C2CCCCC2)O1	REAL300030876822	0	44	-1.0	-50.05	383.00	1.41	-48.64
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CCC2CC2)O1	REAL300030876823	0	41	-1.0	-48.37	374.68	1.03	-47.34
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL300030876824	0	41	-1.0	-50.88	381.47	1.72	-49.16
CCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876825	0	34	-1.0	-48.43	321.57	-1.32	-49.75
CCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876826	0	37	-1.0	-48.45	343.07	-0.53	-48.98
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(C)(=O)=O)O1	REAL300030876827	0	31	-1.0	-49.61	300.09	-2.23	-51.84
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876828	0	46	-1.0	-48.56	403.63	1.54	-47.02
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CCCCF)O1	REAL300030876829	0	40	-1.0	-48.16	371.16	0.39	-47.77
COC(C)CS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876830	0	41	-1.0	-51.08	373.90	-1.06	-52.14
C#CCCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876831	0	39	-1.0	-49.94	370.35	0.77	-49.17
C=CCCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876832	0	41	-1.0	-48.49	377.38	0.81	-47.68
CCC(CS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1)OC	REAL300030876833	0	44	-1.0	-52.75	389.06	-0.14	-52.89
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O1	REAL300030876834	0	40	-1.0	-47.73	375.68	0.40	-47.33
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC2(F)CC2)O1	REAL300030876835	0	38	-1.0	-52.76	358.49	0.30	-52.46
CCOCCS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876836	0	41	-1.0	-46.37	377.10	-1.28	-47.65
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC2CC2)O1	REAL300030876837	0	38	-1.0	-49.28	353.15	0.25	-49.03
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1	REAL300030876838	0	38	-1.0	-47.14	358.13	-0.05	-47.19
CC(CS(=O)(=O)[N-]C1=NN=C(C(C)OC2=CC=CC(Cl)=C2)O1)C1CC1	REAL300030876839	0	44	-1.0	-48.61	388.46	1.67	-46.94
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O1	REAL300030876840	0	43	-1.0	-48.30	377.97	0.96	-47.34
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL300030876841	0	38	-1.0	-50.86	358.03	0.93	-49.93
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1	REAL300030876842	0	41	-1.0	-48.67	376.44	0.87	-47.80
CC(OC1=CC=CC(Cl)=C1)C1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1	REAL300030876843	0	47	-1.0	-49.76	404.19	1.98	-47.78
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876844	0	44	-1.0	-52.42	388.88	4.40	-48.02
COCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876845	0	40	-1.0	-49.16	354.58	-0.02	-49.18
O=S(=O)([N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)C1CCCCC1	REAL300030876846	0	46	-1.0	-53.19	382.34	3.64	-49.55
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876847	0	43	-1.0	-50.94	387.21	4.01	-46.93
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876848	0	46	-1.0	-51.97	402.30	4.72	-47.25
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876849	0	43	-1.0	-52.79	387.22	4.01	-48.78
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876850	0	43	-1.0	-56.52	386.12	3.97	-52.55
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC4=CC=CC=C43)O2)=C1	REAL300030876851	0	46	-1.0	-54.32	402.22	4.61	-49.71
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876852	0	43	-1.0	-51.36	374.01	3.26	-48.10
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876853	0	43	-1.0	-53.99	380.79	3.94	-50.05
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876854	0	46	-1.0	-54.05	395.13	4.59	-49.46
CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876855	0	36	-1.0	-51.36	320.91	0.91	-50.45
CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876856	0	39	-1.0	-51.45	342.41	1.69	-49.76
CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876857	0	33	-1.0	-50.63	299.43	0.01	-50.62
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876858	0	51	-1.0	-51.28	428.40	4.82	-46.46
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876859	0	48	-1.0	-51.54	402.97	3.76	-47.78
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876860	0	46	-1.0	-62.35	392.43	1.18	-61.17
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876861	0	42	-1.0	-51.07	370.50	2.61	-48.46
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876862	0	43	-1.0	-54.27	373.24	1.16	-53.11
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876863	0	41	-1.0	-52.89	369.69	2.99	-49.90
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876864	0	43	-1.0	-51.42	376.72	3.04	-48.38
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)OC	REAL300030876865	0	46	-1.0	-53.72	390.02	1.83	-51.89
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876866	0	47	-1.0	-49.29	408.09	2.53	-46.76
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)C1CC1	REAL300030876867	0	47	-1.0	-53.08	402.58	2.50	-50.58
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)C(C)C	REAL300030876868	0	49	-1.0	-49.98	406.31	2.16	-47.82
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876869	0	42	-1.0	-50.75	375.02	2.62	-48.13
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876870	0	40	-1.0	-55.75	357.82	2.52	-53.23
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876871	0	43	-1.0	-49.32	376.43	0.95	-48.37
O=S(=O)(CC1CC1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876872	0	40	-1.0	-52.37	352.48	2.47	-49.90
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876873	0	40	-1.0	-49.77	357.08	2.18	-47.59
CC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)C1CC1	REAL300030876874	0	46	-1.0	-51.80	387.79	3.90	-47.90
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876875	0	45	-1.0	-51.39	377.30	3.18	-48.21
O=S(=O)([N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1)C1(C(F)F)CC1	REAL300030876876	0	40	-1.0	-48.01	360.41	2.82	-45.19
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2=CC=CC3=CC=CC=C32)O1	REAL300030876877	0	43	-1.0	-54.34	375.73	3.10	-51.24
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC4=CC=CC=C43)O2)C1	REAL300030876878	0	49	-1.0	-53.03	403.52	4.20	-48.83
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC4=CC=CC=C43)O2)C1	REAL300030876879	0	52	-1.0	-53.03	427.66	4.84	-48.19
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030876880	0	37	-1.0	-49.11	329.53	0.79	-48.32
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030876881	0	39	-1.0	-49.56	360.18	1.34	-48.22
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030876882	0	45	-1.0	-51.44	391.34	1.60	-49.84
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030876883	0	41	-1.0	-50.70	352.10	2.02	-48.68
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030876884	0	36	-1.0	-47.80	327.86	0.40	-47.40
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030876885	0	39	-1.0	-48.74	342.95	1.12	-47.62
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030876886	0	36	-1.0	-49.60	327.86	0.40	-49.20
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030876887	0	36	-1.0	-53.24	326.75	0.37	-52.87
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C)=C2)O1	REAL300030876888	0	39	-1.0	-51.08	342.86	1.01	-50.07
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876889	0	41	-1.0	-58.60	362.50	1.52	-57.08
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030876890	0	38	-1.0	-59.57	339.25	1.42	-58.15
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030876891	0	36	-1.0	-47.03	353.37	1.30	-45.73
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C)O1	REAL300030876892	0	39	-1.0	-50.78	335.78	0.99	-49.79
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030876893	0	36	-1.0	-49.03	333.18	0.44	-48.59
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(=O)OC)=C2)O1	REAL300030876894	0	42	-1.0	-54.75	376.27	0.99	-53.76
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030876895	0	39	-1.0	-51.99	346.08	1.43	-50.56
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030876896	0	42	-1.0	-50.76	359.67	1.05	-49.71
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030876897	0	40	-1.0	-47.55	367.45	0.13	-47.42
CCCCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030876898	0	36	-1.0	-51.23	348.50	1.22	-50.01
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030876899	0	36	-1.0	-47.20	344.05	0.90	-46.30
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C(F)=C2)O1	REAL300030876900	0	39	-1.0	-50.00	348.17	1.04	-48.96
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)O1	REAL300030876901	0	42	-1.0	-51.43	364.27	1.66	-49.77
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CCCC)O1	REAL300030876902	0	44	-1.0	-48.02	369.03	1.21	-46.81
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030876903	0	36	-1.0	-46.52	354.92	1.35	-45.17
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OC)C=C2)O1	REAL300030876904	0	42	-1.0	-50.08	376.26	1.00	-49.08
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030876905	0	36	-1.0	-48.93	348.06	0.99	-47.94
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030876906	0	36	-1.0	-51.18	335.01	0.77	-50.41
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030876907	0	36	-1.0	-50.14	343.49	0.88	-49.26
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030876908	0	36	-1.0	-47.12	344.05	0.89	-46.23
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030876909	0	36	-1.0	-47.58	342.74	0.96	-46.62
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C=C2F)O1	REAL300030876910	0	39	-1.0	-52.90	348.17	1.04	-51.86
CCCCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030876911	0	36	-1.0	-54.98	332.07	0.39	-54.59
CCCCC1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1	REAL300030876912	0	39	-1.0	-59.19	333.08	-2.43	-61.62
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030876913	0	39	-1.0	-49.70	343.35	0.13	-49.57
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030876914	0	36	-1.0	-50.68	338.24	0.89	-49.79
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030876915	0	39	-1.0	-48.07	359.68	1.62	-46.45
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(OC)C=C2)O1	REAL300030876916	0	43	-1.0	-49.29	372.45	0.41	-48.88
CCCCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030876917	0	36	-1.0	-53.12	340.23	0.81	-52.31
CCCCC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030876918	0	36	-1.0	-45.67	339.43	0.45	-45.22
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OCC)C=C2)O1	REAL300030876919	0	45	-1.0	-49.92	398.12	1.93	-47.99
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030876920	0	36	-1.0	-47.06	348.46	1.00	-46.06
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030876921	0	42	-1.0	-61.65	382.14	-2.15	-63.80
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC)C=C3CC2)O1	REAL300030876922	0	45	-1.0	-50.40	381.55	1.32	-49.08
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030876923	0	39	-1.0	-50.85	353.63	1.20	-49.65
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=CC=C2)O1	REAL300030876924	0	43	-1.0	-50.92	373.08	0.66	-50.26
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030876925	0	39	-1.0	-50.03	359.15	1.56	-48.47
CCCCC1=NN=C([N-]S(=O)(=O)CC2=C(C)C=CC=C2C)O1	REAL300030876926	0	42	-1.0	-50.75	351.60	1.57	-49.18
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030876927	0	36	-1.0	-49.24	338.18	0.84	-48.40
CCCCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=CC=C2)OC)O1	REAL300030876928	0	46	-1.0	-51.70	387.01	1.01	-50.69
CCCCC1=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O1	REAL300030876929	0	45	-1.0	-52.77	367.56	-0.20	-52.97
CCCCC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030876930	0	40	-1.0	-46.08	348.74	-1.08	-47.16
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030876931	0	39	-1.0	-47.06	359.68	1.64	-45.42
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030876932	0	40	-1.0	-54.65	363.71	1.51	-53.14
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CC2)O1	REAL300030876933	0	40	-1.0	-50.14	339.92	-1.04	-51.18
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOCC2)O1	REAL300030876934	0	47	-1.0	-51.56	380.17	-1.77	-53.33
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Br)=C2C)O1	REAL300030876935	0	39	-1.0	-48.81	355.34	1.42	-47.39
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C(C)C)O1	REAL300030876936	0	42	-1.0	-50.87	347.82	-1.21	-52.08
CCCCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030876937	0	33	-1.0	-45.87	343.87	0.44	-45.43
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030876938	0	36	-1.0	-47.75	338.18	0.85	-46.90
CCCCC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030876939	0	46	-1.0	-49.09	376.37	-0.33	-49.42
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030876940	0	39	-1.0	-51.20	348.52	1.15	-50.05
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOC2)O1	REAL300030876941	0	44	-1.0	-48.06	363.04	-2.63	-50.69
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030876942	0	36	-1.0	-47.97	344.54	0.97	-47.00
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030876943	0	36	-1.0	-48.53	341.32	0.85	-47.68
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=C(F)C=C2)O1	REAL300030876944	0	43	-1.0	-49.15	379.51	0.73	-48.42
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCC2)O1	REAL300030876945	0	46	-1.0	-47.51	371.99	-0.11	-47.62
CCCCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCCC2)O1	REAL300030876946	0	49	-1.0	-47.84	388.58	0.43	-47.41
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC=C2Br)O1	REAL300030876947	0	39	-1.0	-50.58	359.57	1.56	-49.02
CCCCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=C(F)C=C2)OC)O1	REAL300030876948	0	46	-1.0	-52.41	395.10	1.59	-50.82
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030876949	0	36	-1.0	-47.22	341.33	0.85	-46.37
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030876950	0	52	-1.0	-50.16	423.31	4.15	-46.01
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2OC)O1	REAL300030876951	0	40	-1.0	-52.86	356.03	-0.24	-53.10
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030876952	0	37	-1.0	-47.02	346.26	1.32	-45.70
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030876953	0	36	-1.0	-50.26	343.97	0.92	-49.34
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030876954	0	43	-1.0	-53.41	379.81	1.54	-51.87
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2C)O1	REAL300030876955	0	39	-1.0	-47.59	357.09	1.59	-46.00
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030876956	0	37	-1.0	-50.19	343.77	1.22	-48.97
CCCCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030876957	0	39	-1.0	-48.51	349.36	1.18	-47.33
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030876958	0	39	-1.0	-44.28	365.83	0.75	-43.53
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030876959	0	44	-1.0	-51.91	367.25	2.66	-49.25
CCCCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030876960	0	39	-1.0	-46.23	360.08	0.65	-45.58
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030876961	0	37	-1.0	-49.97	347.79	1.31	-48.66
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030876962	0	37	-1.0	-46.67	335.94	0.86	-45.81
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030876963	0	37	-1.0	-46.95	350.82	1.42	-45.53
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030876964	0	37	-1.0	-46.21	350.82	1.42	-44.79
CCCCC1=NN=C([N-]S(=O)(=O)C(C)=CC2=CC=C(OC)C=C2)O1	REAL300030876965	0	44	-1.0	-49.12	375.25	0.73	-48.39
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030876966	0	36	-1.0	-46.74	344.56	0.97	-45.77
CCCCC1=NN=C([N-]S(=O)(=O)CC2=CC(C3=CC=C(C)C=C3)=NO2)O1	REAL300030876967	0	45	-1.0	-51.14	397.82	2.15	-48.99
CCCCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030876968	0	37	-1.0	-46.26	360.48	1.73	-44.53
CCCCC1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1	REAL300030876969	0	42	-1.0	-49.72	344.16	0.60	-49.12
CCCCC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030876970	0	45	-1.0	-49.77	368.30	1.25	-48.52
CCCCC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030876971	0	38	-1.0	-53.01	344.64	-2.67	-55.68
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876972	0	38	-1.0	-48.68	352.85	2.32	-46.36
COCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876973	0	34	-1.0	-45.60	318.54	-2.09	-47.69
O=S(=O)([N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CCCCC1	REAL300030876974	0	40	-1.0	-49.33	346.30	1.58	-47.75
O=S(=O)([N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1=CC2=CC=CC=C2CC1	REAL300030876975	0	42	-1.0	-50.16	375.43	3.55	-46.61
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876976	0	37	-1.0	-47.36	351.19	1.93	-45.43
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876977	0	40	-1.0	-48.22	366.27	2.64	-45.58
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876978	0	37	-1.0	-49.06	351.19	1.93	-47.13
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876979	0	37	-1.0	-52.70	350.08	1.90	-50.80
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)=C1	REAL300030876980	0	40	-1.0	-50.47	366.18	2.53	-47.94
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876981	0	37	-1.0	-47.61	337.98	1.20	-46.41
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876982	0	37	-1.0	-50.19	344.77	1.86	-48.33
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876983	0	39	-1.0	-58.81	362.57	2.95	-55.86
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876984	0	40	-1.0	-50.22	359.11	2.52	-47.70
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876985	0	37	-1.0	-48.49	356.50	1.97	-46.52
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876986	0	37	-1.0	-46.71	367.37	2.43	-44.28
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C=C1F	REAL300030876987	0	40	-1.0	-49.52	371.50	2.57	-46.95
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)=CC(C)=C1	REAL300030876988	0	43	-1.0	-50.95	387.59	3.19	-47.76
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876989	0	45	-1.0	-47.52	392.36	2.74	-44.78
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876990	0	42	-1.0	-47.74	366.93	1.69	-46.05
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876991	0	37	-1.0	-50.67	358.36	2.31	-48.36
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876992	0	37	-1.0	-49.56	366.82	2.41	-47.15
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876993	0	37	-1.0	-46.68	367.37	2.42	-44.26
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C(F)=C1	REAL300030876994	0	40	-1.0	-52.33	371.50	2.57	-49.76
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876995	0	37	-1.0	-54.38	355.40	1.92	-52.46
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876996	0	40	-1.0	-58.73	357.17	-0.89	-59.62
O=S(=O)([N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1=CC2=CC=CC=C2OC1	REAL300030876997	0	40	-1.0	-49.40	366.67	1.66	-47.74
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876998	0	40	-1.0	-47.61	383.01	3.16	-44.45
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030876999	0	36	-1.0	-47.41	334.45	0.54	-46.87
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C=C1	REAL300030877000	0	44	-1.0	-48.80	395.78	1.94	-46.86
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877001	0	37	-1.0	-50.51	337.20	-0.91	-51.42
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877002	0	37	-1.0	-52.60	363.66	2.34	-50.26
CC1(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)CC1(Cl)Cl	REAL300030877003	0	37	-1.0	-45.18	362.75	1.98	-43.20
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877004	0	40	-1.0	-50.32	376.96	2.73	-47.59
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1=CC=CC=C1	REAL300030877005	0	44	-1.0	-50.41	396.42	2.19	-48.22
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877006	0	43	-1.0	-50.21	374.92	3.10	-47.11
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877007	0	37	-1.0	-48.73	361.51	2.37	-46.36
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877008	0	35	-1.0	-49.17	333.64	0.92	-48.25
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877009	0	37	-1.0	-47.72	340.67	0.96	-46.76
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)OC	REAL300030877010	0	40	-1.0	-51.99	352.18	0.04	-51.95
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877011	0	46	-1.0	-52.19	390.88	1.34	-50.85
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877012	0	41	-1.0	-45.66	372.07	0.45	-45.21
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877013	0	40	-1.0	-46.55	383.00	3.17	-43.38
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C=C1	REAL300030877014	0	41	-1.0	-54.09	387.02	3.04	-51.05
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CC1	REAL300030877015	0	41	-1.0	-49.55	363.25	0.49	-49.06
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CCOCC1	REAL300030877016	0	48	-1.0	-51.05	403.49	-0.23	-51.28
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C(C)C	REAL300030877017	0	43	-1.0	-52.31	367.87	0.62	-51.69
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877018	0	37	-1.0	-47.27	361.51	2.39	-44.88
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877019	0	47	-1.0	-48.61	399.70	1.20	-47.41
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877020	0	40	-1.0	-50.57	371.84	2.68	-47.89
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CCOC1	REAL300030877021	0	45	-1.0	-49.86	385.69	-1.34	-51.20
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877022	0	37	-1.0	-48.05	364.66	2.38	-45.67
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CCCC1	REAL300030877023	0	47	-1.0	-47.02	395.32	1.42	-45.60
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CCCCC1	REAL300030877024	0	50	-1.0	-47.41	411.91	1.97	-45.44
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877025	0	37	-1.0	-46.65	364.65	2.38	-44.27
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877026	0	41	-1.0	-52.29	379.35	1.29	-51.00
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877027	0	38	-1.0	-46.64	369.58	2.85	-43.79
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877028	0	38	-1.0	-49.76	367.09	2.75	-47.01
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877029	0	36	-1.0	-47.05	338.98	0.54	-46.51
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877030	0	34	-1.0	-52.02	321.79	0.45	-51.57
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877031	0	40	-1.0	-48.05	372.69	2.71	-45.34
O=S(=O)([N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877032	0	45	-1.0	-51.40	390.57	4.19	-47.21
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877033	0	38	-1.0	-46.19	359.26	2.39	-43.80
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877034	0	37	-1.0	-45.62	340.39	-1.13	-46.75
O=S(=O)(CC1CC1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877035	0	34	-1.0	-48.62	316.45	0.39	-48.23
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877036	0	34	-1.0	-46.14	321.43	0.10	-46.04
CC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1CC1	REAL300030877037	0	40	-1.0	-48.02	351.76	1.83	-46.19
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877038	0	39	-1.0	-47.64	341.26	1.11	-46.53
O=S(=O)([N-]C1=NN=C(CC2=CC=C(F)C=C2)O1)C1(C(F)F)CC1	REAL300030877039	0	34	-1.0	-54.36	323.15	1.13	-53.23
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877040	0	37	-1.0	-47.98	339.74	1.02	-46.96
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C1	REAL300030877041	0	43	-1.0	-49.14	367.49	2.14	-47.00
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(F)C=C3)O2)C1	REAL300030877042	0	46	-1.0	-49.11	391.63	2.77	-46.34
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CC2=CC=C(F)C=C2)O1	REAL300030877043	0	39	-1.0	-52.63	367.96	-1.15	-53.78
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877044	0	44	-1.0	-51.66	392.56	4.51	-47.15
COCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877045	0	40	-1.0	-48.59	358.24	0.10	-48.49
O=S(=O)([N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)C1CCCCC1	REAL300030877046	0	46	-1.0	-52.51	386.01	3.76	-48.75
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877047	0	43	-1.0	-50.35	390.89	4.12	-46.23
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877048	0	46	-1.0	-51.35	405.98	4.84	-46.51
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877049	0	43	-1.0	-52.13	390.89	4.12	-48.01
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877050	0	43	-1.0	-55.83	389.79	4.09	-51.74
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC4=CC=CC=C4C=C3)O2)=C1	REAL300030877051	0	46	-1.0	-53.59	405.89	4.73	-48.86
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877052	0	43	-1.0	-50.69	377.69	3.38	-47.31
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877053	0	43	-1.0	-53.27	384.47	4.06	-49.21
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877054	0	46	-1.0	-53.29	398.82	4.71	-48.58
CCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877055	0	36	-1.0	-50.83	324.57	1.03	-49.80
CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877056	0	39	-1.0	-50.79	346.07	1.82	-48.97
CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877057	0	33	-1.0	-50.04	303.11	0.13	-49.91
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877058	0	51	-1.0	-50.72	432.07	4.94	-45.78
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877059	0	48	-1.0	-50.86	406.63	3.89	-46.97
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877060	0	46	-1.0	-61.53	396.47	1.33	-60.20
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877061	0	42	-1.0	-50.50	374.16	2.74	-47.76
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877062	0	43	-1.0	-53.25	377.36	1.07	-52.18
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877063	0	41	-1.0	-52.30	373.35	3.12	-49.18
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877064	0	43	-1.0	-50.81	380.38	3.16	-47.65
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)OC	REAL300030877065	0	46	-1.0	-53.00	393.69	1.96	-51.04
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877066	0	47	-1.0	-48.71	411.77	2.65	-46.06
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)C1CC1	REAL300030877067	0	47	-1.0	-52.65	402.96	2.68	-49.97
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)C(C)C	REAL300030877068	0	49	-1.0	-49.18	409.98	2.28	-46.90
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877069	0	42	-1.0	-50.13	378.69	2.74	-47.39
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877070	0	40	-1.0	-55.20	361.49	2.64	-52.56
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877071	0	43	-1.0	-48.64	380.10	1.07	-47.57
O=S(=O)(CC1CC1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877072	0	40	-1.0	-51.71	356.16	2.58	-49.13
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877073	0	40	-1.0	-49.20	361.13	2.29	-46.91
CC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)C1CC1	REAL300030877074	0	46	-1.0	-51.06	391.47	4.02	-47.04
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877075	0	45	-1.0	-50.69	380.97	3.31	-47.38
O=S(=O)([N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1)C1(C(F)F)CC1	REAL300030877076	0	40	-1.0	-51.50	361.04	3.27	-48.23
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2=CC3=CC=CC=C3C=C2)O1	REAL300030877077	0	43	-1.0	-53.73	379.42	3.21	-50.52
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3=CC4=CC=CC=C4C=C3)O2)C1	REAL300030877078	0	49	-1.0	-52.22	407.20	4.32	-47.90
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC4=CC=CC=C4C=C3)O2)C1	REAL300030877079	0	52	-1.0	-52.27	431.33	4.96	-47.31
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877080	0	38	-1.0	-48.18	363.17	2.78	-45.40
COCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877081	0	34	-1.0	-45.08	328.86	-1.64	-46.72
O=S(=O)([N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C1CCCCC1	REAL300030877082	0	40	-1.0	-48.83	356.62	2.03	-46.80
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877083	0	37	-1.0	-46.84	361.51	2.39	-44.45
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877084	0	40	-1.0	-47.74	376.59	3.10	-44.64
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877085	0	37	-1.0	-48.64	361.51	2.39	-46.25
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877086	0	37	-1.0	-52.18	360.40	2.36	-49.82
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)=C1	REAL300030877087	0	40	-1.0	-50.01	376.50	2.99	-47.02
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877088	0	37	-1.0	-47.16	348.30	1.65	-45.51
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877089	0	37	-1.0	-49.71	355.09	2.33	-47.38
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877090	0	40	-1.0	-49.74	369.43	2.97	-46.77
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877091	0	37	-1.0	-48.04	366.82	2.43	-45.61
CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877092	0	30	-1.0	-47.24	295.19	-0.72	-47.96
CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877093	0	33	-1.0	-47.22	316.69	0.07	-47.15
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)C=C1F	REAL300030877094	0	40	-1.0	-49.09	381.82	3.04	-46.05
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)=CC(C)=C1	REAL300030877095	0	43	-1.0	-50.42	397.92	3.65	-46.77
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877096	0	45	-1.0	-47.15	402.68	3.20	-43.95
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877097	0	42	-1.0	-47.32	377.25	2.14	-45.18
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877098	0	37	-1.0	-50.09	368.65	2.77	-47.32
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)C(F)=C1	REAL300030877099	0	40	-1.0	-51.89	381.82	3.04	-48.85
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CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877101	0	40	-1.0	-58.26	367.49	-0.44	-58.70
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877102	0	36	-1.0	-46.96	344.78	0.99	-45.97
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877103	0	37	-1.0	-50.03	347.52	-0.46	-50.49
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877104	0	43	-1.0	-49.70	385.25	3.54	-46.16
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877105	0	37	-1.0	-48.24	371.83	2.84	-45.40
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877106	0	35	-1.0	-48.73	343.97	1.37	-47.36
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877107	0	37	-1.0	-47.29	351.00	1.41	-45.88
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)OC	REAL300030877108	0	40	-1.0	-51.52	362.50	0.49	-51.03
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877109	0	46	-1.0	-52.16	402.45	1.84	-50.32
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877110	0	41	-1.0	-45.27	382.38	0.91	-44.36
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C1CC1	REAL300030877111	0	41	-1.0	-48.79	376.88	0.88	-47.91
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C(C)C	REAL300030877112	0	43	-1.0	-51.89	378.19	1.08	-50.81
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877113	0	37	-1.0	-46.81	371.83	2.85	-43.96
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877114	0	47	-1.0	-48.19	410.02	1.65	-46.54
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877115	0	40	-1.0	-50.20	382.16	3.14	-47.06
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C1CCCC1	REAL300030877116	0	47	-1.0	-46.50	405.64	1.88	-44.62
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877117	0	36	-1.0	-46.60	349.30	1.00	-45.60
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877118	0	34	-1.0	-51.58	332.11	0.91	-50.67
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877119	0	40	-1.0	-47.59	383.01	3.17	-44.42
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877120	0	38	-1.0	-45.75	369.58	2.84	-42.91
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877121	0	37	-1.0	-45.19	350.72	-0.68	-45.87
O=S(=O)(CC1CC1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877122	0	34	-1.0	-48.16	326.77	0.85	-47.31
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877123	0	34	-1.0	-45.69	331.75	0.55	-45.14
CC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C1CC1	REAL300030877124	0	40	-1.0	-47.51	362.08	2.29	-45.22
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877125	0	39	-1.0	-47.19	351.58	1.56	-45.63
O=S(=O)([N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1)C1(C(F)F)CC1	REAL300030877126	0	34	-1.0	-53.79	333.47	1.59	-52.20
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877127	0	37	-1.0	-47.55	350.06	1.48	-46.07
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)C1	REAL300030877128	0	43	-1.0	-48.66	377.81	2.59	-46.07
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=C(Cl)C=C3)O2)C1	REAL300030877129	0	46	-1.0	-48.72	401.95	3.23	-45.49
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CC2=CC=C(Cl)C=C2)O1	REAL300030877130	0	39	-1.0	-52.20	378.29	-0.68	-52.88
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877131	0	40	-1.0	-52.17	359.98	1.46	-50.71
COCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877132	0	36	-1.0	-49.06	325.67	-2.96	-52.02
O=S(=O)([N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1CCCCC1	REAL300030877133	0	42	-1.0	-53.09	353.43	0.71	-52.38
O=S(=O)([N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1=CC2=CC=CC=C2CC1	REAL300030877134	0	44	-1.0	-53.17	383.11	2.66	-50.51
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877135	0	39	-1.0	-50.95	358.31	1.07	-49.88
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877136	0	42	-1.0	-51.81	373.40	1.78	-50.03
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877137	0	39	-1.0	-52.79	358.32	1.07	-51.72
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877138	0	39	-1.0	-56.13	357.21	1.03	-55.10
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)=C1	REAL300030877139	0	42	-1.0	-54.12	373.31	1.67	-52.45
O=S(=O)(CCC1CC1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877140	0	39	-1.0	-51.24	345.11	0.33	-50.91
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877141	0	39	-1.0	-53.78	351.90	1.00	-52.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877142	0	42	-1.0	-53.34	368.15	1.56	-51.78
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877143	0	39	-1.0	-52.25	363.63	1.10	-51.15
CCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877144	0	35	-1.0	-51.40	313.49	-1.24	-52.64
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)C=C1F	REAL300030877145	0	42	-1.0	-52.78	379.19	1.69	-51.09
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)=C1	REAL300030877146	0	45	-1.0	-54.56	394.72	2.33	-52.23
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877147	0	47	-1.0	-51.20	399.49	1.88	-49.32
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877148	0	44	-1.0	-51.44	374.06	0.83	-50.61
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877149	0	39	-1.0	-54.08	365.49	1.44	-52.64
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)C(F)=C1	REAL300030877150	0	42	-1.0	-56.16	378.63	1.71	-54.45
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877151	0	39	-1.0	-57.97	362.53	1.06	-56.91
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877152	0	42	-1.0	-61.96	364.40	-1.33	-63.29
O=S(=O)([N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1=CC2=CC=CC=C2OC1	REAL300030877153	0	42	-1.0	-52.64	373.80	0.80	-51.84
O=S(=O)(CCCCF)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877154	0	38	-1.0	-51.04	341.58	-0.32	-51.36
COC(C)CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877155	0	39	-1.0	-53.95	344.78	-1.99	-55.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877156	0	45	-1.0	-53.87	382.03	2.22	-51.65
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877157	0	39	-1.0	-52.46	368.64	1.51	-50.95
C#CCCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877158	0	37	-1.0	-52.85	340.77	0.06	-52.79
C=CCCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877159	0	39	-1.0	-51.33	347.80	0.10	-51.23
CCC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)OC	REAL300030877160	0	42	-1.0	-53.44	361.11	-1.10	-54.54
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877161	0	48	-1.0	-55.93	398.01	0.46	-55.47
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877162	0	43	-1.0	-49.12	379.19	-0.41	-49.53
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)C=C1	REAL300030877163	0	43	-1.0	-57.71	394.15	2.18	-55.53
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1CC1	REAL300030877164	0	43	-1.0	-53.26	370.38	-0.36	-53.62
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C(C)C	REAL300030877165	0	45	-1.0	-56.06	375.02	-0.24	-56.30
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877166	0	39	-1.0	-50.85	368.63	1.52	-49.33
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877167	0	49	-1.0	-52.18	406.82	0.34	-51.84
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877168	0	42	-1.0	-54.33	378.97	1.82	-52.51
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1CCOC1	REAL300030877169	0	47	-1.0	-53.39	392.82	-2.19	-55.58
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1CCCC1	REAL300030877170	0	49	-1.0	-50.49	402.44	0.56	-49.93
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877171	0	38	-1.0	-50.57	346.11	-0.32	-50.89
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877172	0	36	-1.0	-55.80	328.92	-0.41	-56.21
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877173	0	42	-1.0	-51.50	379.82	1.85	-49.65
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877174	0	40	-1.0	-49.71	366.39	1.53	-48.18
CCOCCS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877175	0	39	-1.0	-49.10	347.52	-1.99	-51.09
O=S(=O)(CC1CC1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877176	0	36	-1.0	-51.82	324.13	-0.50	-52.32
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877177	0	36	-1.0	-50.08	328.55	-0.76	-50.84
CC(CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1CC1	REAL300030877178	0	42	-1.0	-51.54	358.89	0.97	-50.57
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877179	0	41	-1.0	-51.40	348.39	0.25	-51.15
O=S(=O)([N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1)C1(C(F)F)CC1	REAL300030877180	0	36	-1.0	-47.98	331.52	-0.11	-48.09
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877181	0	39	-1.0	-51.29	347.42	0.12	-51.17
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)C1	REAL300030877182	0	45	-1.0	-52.88	374.62	1.26	-51.62
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CC4=CC=CC=C4O3)O2)C1	REAL300030877183	0	48	-1.0	-52.87	398.75	1.91	-50.96
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CC3=CC=CC=C3O2)O1	REAL300030877184	0	41	-1.0	-55.74	375.65	-2.04	-57.78
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)C=CC3=CC=CC=C3)O2)C=C1	REAL300030877185	0	45	-1.0	-49.93	397.44	2.35	-47.58
COCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=C(OC)C=C2)O1	REAL300030877186	0	41	-1.0	-46.86	363.13	-2.07	-48.93
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)C3CCCCC3)O2)C=C1	REAL300030877187	0	47	-1.0	-50.72	390.90	1.59	-49.13
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=C(F)C=C3)O2)C=C1	REAL300030877188	0	44	-1.0	-48.58	395.78	1.95	-46.63
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CCC3=CC=CC=C3)O2)C=C1	REAL300030877189	0	47	-1.0	-49.53	410.86	2.67	-46.86
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=CC(F)=C3)O2)C=C1	REAL300030877190	0	44	-1.0	-50.47	395.78	1.95	-48.52
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3F)O2)C=C1	REAL300030877191	0	44	-1.0	-53.96	394.68	1.92	-52.04
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=CC(C)=C3)O2)C=C1	REAL300030877192	0	47	-1.0	-51.81	410.77	2.55	-49.26
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CCC3CC3)O2)C=C1	REAL300030877193	0	44	-1.0	-48.97	382.57	1.21	-47.76
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3)O2)C=C1	REAL300030877194	0	44	-1.0	-51.54	389.36	1.89	-49.65
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3=CC=CC=C3C)O2)C=C1	REAL300030877195	0	47	-1.0	-51.53	403.70	2.53	-49.00
CCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=C(OC)C=C2)O1	REAL300030877196	0	37	-1.0	-49.03	329.46	-1.15	-50.18
CCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=C(OC)C=C2)O1	REAL300030877197	0	40	-1.0	-49.09	350.96	-0.36	-49.45
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COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CCCC(C)C)O2)C=C1	REAL300030877199	0	49	-1.0	-49.15	411.52	1.71	-47.44
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O2)C=C1	REAL300030877200	0	47	-1.0	-59.96	401.77	-0.88	-60.84
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CCC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=C(OC)C=C2)O1)OC	REAL300030877205	0	47	-1.0	-53.34	396.77	0.05	-53.29
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O2)C=C1	REAL300030877206	0	53	-1.0	-54.01	436.72	1.39	-52.62
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CCOCC3CC3)O2)C=C1	REAL300030877207	0	48	-1.0	-46.95	416.66	0.47	-46.48
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC(OC)C3CC3)O2)C=C1	REAL300030877208	0	48	-1.0	-50.72	411.15	0.44	-50.28
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC(OC)C(C)C)O2)C=C1	REAL300030877209	0	50	-1.0	-53.78	412.47	0.64	-53.14
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O2)C=C1	REAL300030877210	0	43	-1.0	-48.42	383.57	0.57	-47.85
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3(F)CC3)O2)C=C1	REAL300030877211	0	41	-1.0	-53.36	366.38	0.46	-52.90
CCOCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=C(OC)C=C2)O1	REAL300030877212	0	44	-1.0	-46.92	384.99	-1.11	-48.03
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COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC(C)C3CC3)O2)C=C1	REAL300030877215	0	47	-1.0	-49.33	396.35	1.84	-47.49
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O2)C=C1	REAL300030877216	0	46	-1.0	-49.09	385.85	1.13	-47.96
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)C3(C(F)F)CC3)O2)C=C1	REAL300030877217	0	41	-1.0	-45.77	368.98	0.76	-45.01
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3CC(F)C3)O2)C=C1	REAL300030877218	0	44	-1.0	-49.36	384.34	1.03	-48.33
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3(C)CC(C)C3)O2)C=C1	REAL300030877219	0	50	-1.0	-50.51	412.08	2.15	-48.36
COC1=CC=C(CCC2=NN=C([N-]S(=O)(=O)CC3CC(C(C)C)C3)O2)C=C1	REAL300030877220	0	53	-1.0	-50.62	436.22	2.78	-47.84
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COCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877222	0	37	-1.0	-46.49	334.96	-3.68	-50.17
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O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877225	0	43	-1.0	-49.18	382.69	1.06	-48.12
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CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3COC4=CC=CC=C4O3)O2)=C1	REAL300030877228	0	43	-1.0	-51.34	382.60	0.95	-50.39
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CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877231	0	43	-1.0	-51.03	376.89	0.86	-50.17
CCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877232	0	33	-1.0	-48.77	301.28	-2.75	-51.52
CCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877233	0	36	-1.0	-48.69	322.78	-1.97	-50.66
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877234	0	48	-1.0	-48.65	408.78	1.16	-47.49
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877235	0	45	-1.0	-48.81	383.35	0.10	-48.71
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877236	0	43	-1.0	-58.82	373.27	-2.05	-60.87
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COC(C)CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877238	0	40	-1.0	-51.38	353.61	-2.50	-53.88
C#CCCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877239	0	38	-1.0	-50.22	350.06	-0.67	-50.89
C=CCCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877240	0	40	-1.0	-48.74	357.09	-0.62	-49.36
CCC(CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1)OC	REAL300030877241	0	43	-1.0	-50.27	373.19	-1.94	-52.21
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877242	0	49	-1.0	-50.95	407.47	-0.60	-51.55
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COC(CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1)C1CC1	REAL300030877244	0	44	-1.0	-52.71	379.31	-0.68	-53.39
COC(CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1)C(C)C	REAL300030877245	0	46	-1.0	-51.36	387.58	-1.29	-52.65
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877246	0	39	-1.0	-48.00	355.40	-1.04	-49.04
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877247	0	37	-1.0	-52.89	338.21	-1.14	-54.03
CCOCCS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877248	0	40	-1.0	-46.56	356.81	-2.71	-49.27
O=S(=O)(CC1CC1)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877249	0	37	-1.0	-49.56	332.87	-1.19	-50.75
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877250	0	37	-1.0	-47.17	337.85	-1.49	-48.66
CC(CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1)C1CC1	REAL300030877251	0	43	-1.0	-48.85	368.18	0.23	-48.62
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877252	0	42	-1.0	-48.60	357.68	-0.48	-49.08
O=S(=O)([N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1)C1(C(F)F)CC1	REAL300030877253	0	37	-1.0	-45.37	340.80	-0.85	-46.22
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2COC3=CC=CC=C3O2)O1	REAL300030877254	0	40	-1.0	-51.63	356.09	-0.57	-52.20
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3COC4=CC=CC=C4O3)O2)C1	REAL300030877255	0	46	-1.0	-50.00	383.91	0.54	-49.46
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3COC4=CC=CC=C4O3)O2)C1	REAL300030877256	0	49	-1.0	-50.10	408.04	1.18	-48.92
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877257	0	41	-1.0	-48.83	367.94	3.05	-45.78
COCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877258	0	37	-1.0	-45.72	333.62	-1.37	-47.09
O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CCCCC1	REAL300030877259	0	43	-1.0	-49.56	361.39	2.29	-47.27
O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2CC1	REAL300030877260	0	45	-1.0	-50.33	390.51	4.27	-46.06
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877261	0	40	-1.0	-47.55	366.27	2.66	-44.89
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877262	0	43	-1.0	-48.43	381.35	3.37	-45.06
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877263	0	40	-1.0	-49.31	366.27	2.66	-46.65
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877264	0	40	-1.0	-52.85	365.16	2.62	-50.23
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)=C1	REAL300030877265	0	43	-1.0	-50.65	381.26	3.25	-47.40
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877266	0	40	-1.0	-47.84	353.06	1.91	-45.93
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877267	0	40	-1.0	-50.39	359.85	2.59	-47.80
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877268	0	42	-1.0	-59.21	377.65	3.68	-55.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877269	0	43	-1.0	-50.38	374.20	3.23	-47.15
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O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030877271	0	46	-1.0	-50.49	397.11	3.33	-47.16
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CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C=C1F	REAL300030877273	0	43	-1.0	-49.66	386.59	3.30	-46.36
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)=CC(C)=C1	REAL300030877274	0	46	-1.0	-51.04	402.68	3.90	-47.14
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877275	0	48	-1.0	-47.92	407.44	3.47	-44.45
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877276	0	45	-1.0	-48.00	382.01	2.41	-45.59
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877277	0	40	-1.0	-50.73	373.41	3.03	-47.70
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877278	0	40	-1.0	-49.88	381.90	3.13	-46.75
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877279	0	40	-1.0	-46.86	382.46	3.15	-43.71
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C(F)=C1	REAL300030877280	0	43	-1.0	-52.66	386.58	3.30	-49.36
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877281	0	40	-1.0	-54.60	370.48	2.64	-51.96
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877282	0	43	-1.0	-58.81	372.26	-0.18	-58.99
O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2OC1	REAL300030877283	0	43	-1.0	-49.41	381.73	2.37	-47.04
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877284	0	43	-1.0	-47.79	398.09	3.88	-43.91
O=S(=O)(CCCCF)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877285	0	39	-1.0	-47.57	349.54	1.26	-46.31
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C=C1	REAL300030877286	0	47	-1.0	-49.09	410.86	2.67	-46.42
COC(C)CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877287	0	40	-1.0	-50.38	352.73	-0.41	-50.79
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CC1(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)CC1(Cl)Cl	REAL300030877289	0	40	-1.0	-45.41	377.84	2.69	-42.72
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COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030877291	0	47	-1.0	-50.63	411.49	2.90	-47.73
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877292	0	46	-1.0	-50.44	389.82	3.81	-46.63
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C#CCCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877294	0	38	-1.0	-49.40	348.73	1.64	-47.76
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CCC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)OC	REAL300030877296	0	43	-1.0	-52.19	367.26	0.75	-51.44
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877297	0	49	-1.0	-52.51	405.97	2.05	-50.46
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COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CC1	REAL300030877301	0	44	-1.0	-49.57	381.64	1.14	-48.43
COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CCOCC1	REAL300030877302	0	51	-1.0	-51.27	418.58	0.48	-50.79
COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C(C)C	REAL300030877303	0	46	-1.0	-50.57	386.24	1.01	-49.56
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877304	0	40	-1.0	-47.50	376.59	3.11	-44.39
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877305	0	50	-1.0	-48.87	414.78	1.92	-46.95
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877306	0	43	-1.0	-50.89	386.92	3.40	-47.49
COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CCOC1	REAL300030877307	0	48	-1.0	-47.78	401.44	-0.38	-48.16
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877308	0	40	-1.0	-48.22	379.74	3.10	-45.12
COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CCCC1	REAL300030877309	0	50	-1.0	-49.35	413.47	2.20	-47.15
COC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CCCCC1	REAL300030877310	0	53	-1.0	-49.92	428.76	3.05	-46.87
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877311	0	40	-1.0	-46.94	379.66	3.09	-43.85
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877312	0	44	-1.0	-52.48	394.44	2.01	-50.47
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877313	0	41	-1.0	-46.76	384.66	3.57	-43.19
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877314	0	41	-1.0	-49.89	382.18	3.47	-46.42
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877315	0	39	-1.0	-47.23	354.06	1.27	-45.96
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877316	0	37	-1.0	-52.21	336.87	1.16	-51.05
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877317	0	43	-1.0	-48.21	387.77	3.44	-44.77
O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877318	0	48	-1.0	-51.46	405.65	4.90	-46.56
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877319	0	41	-1.0	-46.35	374.34	3.10	-43.25
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C=C1	REAL300030877320	0	48	-1.0	-48.87	413.64	2.93	-45.94
CCOCCS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877321	0	40	-1.0	-45.83	355.48	-0.41	-46.24
O=S(=O)(CC1CC1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877322	0	37	-1.0	-48.78	331.53	1.12	-47.66
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877323	0	37	-1.0	-46.48	336.51	0.82	-45.66
CC(CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1CC1	REAL300030877324	0	43	-1.0	-48.15	366.84	2.54	-45.61
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877325	0	42	-1.0	-47.76	356.34	1.83	-45.93
O=S(=O)([N-]C1=NN=C(CCC2=CC=CC=C2)O1)C1(C(F)F)CC1	REAL300030877326	0	37	-1.0	-44.64	339.47	1.46	-43.18
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877327	0	40	-1.0	-48.21	354.83	1.73	-46.48
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C1	REAL300030877328	0	46	-1.0	-49.23	382.57	2.85	-46.38
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CCC3=CC=CC=C3)O2)C1	REAL300030877329	0	49	-1.0	-49.42	406.71	3.48	-45.94
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CCC2=CC=CC=C2)O1	REAL300030877330	0	42	-1.0	-52.75	383.06	-0.42	-53.17
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877331	0	31	-1.0	-47.69	305.53	-0.36	-48.05
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877332	0	33	-1.0	-48.05	336.19	0.18	-47.87
O=S(=O)([N-]C1=NN=C(CC(F)(F)F)O1)C1=CC2=CC=CC=C2CC1	REAL300030877333	0	35	-1.0	-49.13	328.11	0.87	-48.26
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877334	0	33	-1.0	-47.27	318.95	-0.03	-47.30
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877335	0	30	-1.0	-48.09	303.87	-0.74	-48.83
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877336	0	30	-1.0	-51.75	302.78	-0.79	-52.54
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877337	0	30	-1.0	-47.83	309.19	-0.72	-48.55
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)=C1	REAL300030877338	0	36	-1.0	-53.18	352.27	-0.16	-53.34
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877339	0	33	-1.0	-50.25	322.09	0.27	-49.98
O=S(=O)([N-]C1=NN=C(CC(F)(F)F)O1)C1=CC2=CC=CC=C2OCC1	REAL300030877340	0	36	-1.0	-49.22	335.67	-0.11	-49.33
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877341	0	30	-1.0	-49.71	324.51	0.08	-49.63
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877342	0	30	-1.0	-45.82	320.06	-0.25	-46.07
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C=C1F	REAL300030877343	0	33	-1.0	-48.68	324.19	-0.10	-48.78
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C=C1	REAL300030877344	0	36	-1.0	-48.72	352.27	-0.14	-48.86
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877345	0	30	-1.0	-48.63	319.50	-0.27	-48.90
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877346	0	30	-1.0	-45.82	320.06	-0.26	-46.08
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C(F)=C1	REAL300030877347	0	33	-1.0	-51.26	324.18	-0.10	-51.36
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877348	0	30	-1.0	-53.44	308.08	-0.76	-54.20
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877349	0	33	-1.0	-57.56	309.86	-3.57	-61.13
O=S(=O)([N-]C1=NN=C(CC(F)(F)F)O1)C1=CC2=CC=CC=C2OC1	REAL300030877350	0	33	-1.0	-48.39	319.32	-1.03	-49.42
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877351	0	33	-1.0	-46.71	335.69	0.48	-46.23
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C=C1	REAL300030877352	0	37	-1.0	-47.83	348.46	-0.74	-48.57
CC1(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)CC1(Cl)Cl	REAL300030877353	0	30	-1.0	-44.43	315.44	-0.70	-45.13
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CC(F)(F)F)O3)CCC2=C1	REAL300030877354	0	39	-1.0	-48.93	357.55	0.17	-48.76
COC(CS(=O)(=O)[N-]C1=NN=C(CC(F)(F)F)O1)C1=CC=CC=C1	REAL300030877355	0	37	-1.0	-49.52	349.09	-0.50	-50.02
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877356	0	33	-1.0	-45.69	335.69	0.49	-45.20
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877357	0	33	-1.0	-49.63	324.52	0.00	-49.63
COC(CS(=O)(=O)[N-]C1=NN=C(CC(F)(F)F)O1)C1=CC=C(F)C=C1	REAL300030877358	0	37	-1.0	-47.87	355.51	-0.42	-48.29
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877359	0	31	-1.0	-45.72	322.26	0.17	-45.55
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877360	0	31	-1.0	-48.82	319.77	0.07	-48.75
O=S(=O)([N-]C1=NN=C(CC(F)(F)F)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877361	0	38	-1.0	-50.32	342.30	1.54	-48.78
O=S(=O)([N-]C1=NN=C(CC(F)(F)F)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030877362	0	33	-1.0	-44.99	336.06	-0.50	-45.49
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC(F)(F)F)O1	REAL300030877363	0	31	-1.0	-45.33	311.94	-0.28	-45.61
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C=C1	REAL300030877364	0	38	-1.0	-47.60	351.26	-0.42	-48.02
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC(F)(F)F)O2)C1	REAL300030877365	0	39	-1.0	-48.22	344.30	0.08	-48.14
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030877366	0	37	-1.0	-50.17	326.46	0.57	-49.60
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030877367	0	39	-1.0	-50.50	357.07	1.10	-49.40
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030877368	0	45	-1.0	-52.37	388.22	1.38	-50.99
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030877369	0	41	-1.0	-51.72	349.03	1.80	-49.92
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030877370	0	36	-1.0	-48.50	324.61	0.32	-48.18
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030877371	0	39	-1.0	-49.43	339.69	1.03	-48.40
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030877372	0	36	-1.0	-50.27	324.61	0.32	-49.95
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030877373	0	36	-1.0	-53.99	323.51	0.28	-53.71
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)=C1	REAL300030877374	0	39	-1.0	-52.02	339.74	0.78	-51.24
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877375	0	41	-1.0	-59.30	359.25	1.43	-57.87
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877376	0	38	-1.0	-60.32	336.00	1.33	-58.99
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030877377	0	36	-1.0	-47.89	350.30	1.08	-46.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877378	0	39	-1.0	-51.84	332.66	0.77	-51.07
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030877379	0	36	-1.0	-49.96	330.10	0.21	-49.75
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)=C1	REAL300030877380	0	42	-1.0	-55.45	373.01	0.91	-54.54
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030877381	0	39	-1.0	-52.65	342.83	1.33	-51.32
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030877382	0	42	-1.0	-51.43	356.42	0.97	-50.46
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030877383	0	40	-1.0	-48.29	364.20	0.05	-48.24
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030877384	0	36	-1.0	-52.25	345.43	1.00	-51.25
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030877385	0	36	-1.0	-48.09	340.98	0.68	-47.41
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C=C1F	REAL300030877386	0	39	-1.0	-50.94	345.06	0.82	-50.12
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)=C1	REAL300030877387	0	42	-1.0	-52.16	361.02	1.56	-50.60
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877388	0	44	-1.0	-48.67	365.78	1.13	-47.54
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030877389	0	36	-1.0	-47.47	351.84	1.12	-46.35
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C=C1	REAL300030877390	0	42	-1.0	-50.99	373.19	0.78	-50.21
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030877391	0	36	-1.0	-49.65	344.82	0.91	-48.74
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030877392	0	36	-1.0	-51.88	331.79	0.69	-51.19
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030877393	0	36	-1.0	-50.80	340.24	0.79	-50.01
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030877394	0	36	-1.0	-47.76	340.80	0.81	-46.95
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030877395	0	36	-1.0	-48.34	339.50	0.88	-47.46
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C(F)=C1	REAL300030877396	0	39	-1.0	-53.71	344.92	0.96	-52.75
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030877397	0	36	-1.0	-56.06	329.00	0.17	-55.89
CC(C)CC1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1	REAL300030877398	0	39	-1.0	-59.82	330.60	-2.50	-62.32
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030877399	0	39	-1.0	-50.38	340.10	0.05	-50.33
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030877400	0	36	-1.0	-51.37	335.00	0.81	-50.56
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030877401	0	39	-1.0	-49.01	356.61	1.40	-47.61
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C=C1	REAL300030877402	0	43	-1.0	-49.87	369.21	0.33	-49.54
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030877403	0	36	-1.0	-54.16	337.14	0.59	-53.57
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030877404	0	36	-1.0	-46.62	336.36	0.23	-46.39
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C=C1	REAL300030877405	0	45	-1.0	-50.47	394.87	1.85	-48.62
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030877406	0	36	-1.0	-47.98	345.39	0.78	-47.20
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030877407	0	42	-1.0	-62.69	379.03	-2.37	-65.06
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CC(C)C)O3)CCC2=C1	REAL300030877408	0	45	-1.0	-51.35	378.48	1.10	-50.25
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030877409	0	39	-1.0	-51.77	350.56	0.98	-50.79
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1=CC=CC=C1	REAL300030877410	0	43	-1.0	-51.98	369.96	0.44	-51.54
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030877411	0	39	-1.0	-50.75	355.89	1.48	-49.27
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877412	0	42	-1.0	-51.83	348.52	1.33	-50.50
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030877413	0	36	-1.0	-49.95	334.93	0.76	-49.19
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877414	0	46	-1.0	-52.71	383.94	0.79	-51.92
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877415	0	45	-1.0	-53.60	364.31	-0.30	-53.90
CC(C)CC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030877416	0	40	-1.0	-46.79	345.49	-1.16	-47.95
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030877417	0	39	-1.0	-47.72	356.44	1.55	-46.17
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030877418	0	40	-1.0	-55.36	360.45	1.42	-53.94
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1CC1	REAL300030877419	0	40	-1.0	-50.55	339.98	-1.20	-51.75
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1CCOCC1	REAL300030877420	0	47	-1.0	-52.57	377.06	-1.99	-54.56
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877421	0	39	-1.0	-49.84	352.24	1.20	-48.64
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C(C)C	REAL300030877422	0	42	-1.0	-51.66	344.58	-1.33	-52.99
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030877423	0	33	-1.0	-46.81	340.78	0.22	-46.59
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030877424	0	36	-1.0	-48.44	334.94	0.77	-47.67
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030877425	0	46	-1.0	-50.12	373.30	-0.55	-50.67
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030877426	0	39	-1.0	-51.93	345.26	1.07	-50.86
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1CCOC1	REAL300030877427	0	44	-1.0	-51.42	359.24	-3.09	-54.51
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030877428	0	36	-1.0	-48.68	341.30	0.88	-47.80
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030877429	0	36	-1.0	-49.21	338.08	0.77	-48.44
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1=CC=C(F)C=C1	REAL300030877430	0	43	-1.0	-49.88	376.26	0.64	-49.24
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1CCCC1	REAL300030877431	0	46	-1.0	-48.51	368.92	-0.33	-48.84
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1)C1CCCCC1	REAL300030877432	0	49	-1.0	-48.92	385.53	0.21	-48.71
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)=C1	REAL300030877433	0	39	-1.0	-51.66	356.49	1.34	-50.32
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877434	0	46	-1.0	-53.09	391.85	1.50	-51.59
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030877435	0	36	-1.0	-47.89	338.08	0.77	-47.12
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030877436	0	52	-1.0	-51.07	420.19	3.92	-47.15
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877437	0	40	-1.0	-53.82	352.94	-0.46	-54.28
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030877438	0	37	-1.0	-48.03	343.15	1.09	-46.94
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030877439	0	36	-1.0	-51.23	340.87	0.70	-50.53
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030877440	0	43	-1.0	-54.06	376.56	1.46	-52.60
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030877441	0	39	-1.0	-48.34	353.83	1.51	-46.83
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030877442	0	37	-1.0	-51.19	340.69	1.00	-50.19
CC(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030877443	0	39	-1.0	-49.50	346.29	0.96	-48.54
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030877444	0	39	-1.0	-45.15	362.74	0.53	-44.62
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030877445	0	44	-1.0	-53.01	363.17	2.47	-50.54
CC(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030877446	0	39	-1.0	-47.12	357.00	0.43	-46.69
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030877447	0	37	-1.0	-51.02	344.71	1.09	-49.93
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030877448	0	37	-1.0	-47.64	332.86	0.64	-47.00
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030877449	0	37	-1.0	-47.92	347.71	1.19	-46.73
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030877450	0	37	-1.0	-47.05	347.74	1.20	-45.85
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C=C1	REAL300030877451	0	44	-1.0	-49.71	372.00	0.64	-49.07
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030877452	0	36	-1.0	-47.40	341.31	0.88	-46.52
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(CC(C)C)O3)=C2)C=C1	REAL300030877453	0	45	-1.0	-51.72	394.57	2.07	-49.65
CC(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030877454	0	37	-1.0	-47.21	357.36	1.51	-45.70
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1	REAL300030877455	0	42	-1.0	-50.69	341.05	0.37	-50.32
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030877456	0	45	-1.0	-50.79	365.22	1.02	-49.77
CC(C)CC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030877457	0	38	-1.0	-53.79	341.40	-2.76	-56.55
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030877458	0	40	-1.0	-50.82	343.28	1.14	-49.68
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030877459	0	42	-1.0	-51.10	373.87	1.67	-49.43
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2CCCCC2)O1	REAL300030877460	0	42	-1.0	-51.64	336.72	0.38	-51.26
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030877461	0	44	-1.0	-52.42	365.84	2.36	-50.06
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030877462	0	39	-1.0	-49.38	341.61	0.75	-48.63
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030877463	0	42	-1.0	-50.37	356.64	1.46	-48.91
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030877464	0	39	-1.0	-51.17	341.61	0.75	-50.42
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030877465	0	39	-1.0	-54.96	340.47	0.71	-54.25
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)=C1	REAL300030877466	0	42	-1.0	-52.71	356.55	1.34	-51.37
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877467	0	44	-1.0	-60.29	376.19	1.85	-58.44
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL300030877468	0	39	-1.0	-52.41	335.19	0.68	-51.73
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877469	0	41	-1.0	-61.23	352.97	1.77	-59.46
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030877470	0	39	-1.0	-48.53	367.11	1.65	-46.88
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877471	0	42	-1.0	-52.49	349.47	1.33	-51.16
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030877472	0	39	-1.0	-50.76	346.89	0.78	-49.98
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)=C1	REAL300030877473	0	45	-1.0	-56.37	390.01	1.33	-55.04
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030877474	0	42	-1.0	-53.62	359.77	1.76	-51.86
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030877475	0	45	-1.0	-52.43	373.41	1.39	-51.04
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030877476	0	43	-1.0	-49.16	381.20	0.47	-48.69
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030877477	0	39	-1.0	-52.87	362.23	1.57	-51.30
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030877478	0	39	-1.0	-48.67	357.79	1.25	-47.42
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C=C1F	REAL300030877479	0	42	-1.0	-51.61	361.87	1.39	-50.22
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)=C1	REAL300030877480	0	45	-1.0	-53.14	377.96	2.00	-51.14
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877481	0	47	-1.0	-49.61	382.73	1.56	-48.05
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877482	0	44	-1.0	-50.01	357.35	0.50	-49.51
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030877483	0	39	-1.0	-48.02	368.66	1.69	-46.33
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C=C1	REAL300030877484	0	45	-1.0	-51.60	390.00	1.35	-50.25
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030877485	0	39	-1.0	-52.79	348.71	1.12	-51.67
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030877486	0	39	-1.0	-51.82	357.24	1.22	-50.60
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030877487	0	39	-1.0	-48.56	357.79	1.24	-47.32
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030877488	0	39	-1.0	-49.23	356.49	1.30	-47.93
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C(F)=C1	REAL300030877489	0	42	-1.0	-54.68	361.89	1.39	-53.29
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030877490	0	39	-1.0	-56.75	345.82	0.73	-56.02
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877491	0	42	-1.0	-60.58	347.47	-2.07	-62.65
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030877492	0	42	-1.0	-51.38	357.01	0.47	-50.91
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030877493	0	39	-1.0	-52.32	351.97	1.24	-51.08
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030877494	0	42	-1.0	-49.66	373.38	1.97	-47.69
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C=C1	REAL300030877495	0	46	-1.0	-50.77	386.20	0.76	-50.01
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030877496	0	39	-1.0	-54.95	353.95	1.16	-53.79
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030877497	0	39	-1.0	-47.18	353.17	0.80	-46.38
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C=C1	REAL300030877498	0	48	-1.0	-51.36	411.87	2.27	-49.09
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030877499	0	45	-1.0	-63.33	395.83	-1.81	-65.14
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CC(C)(C)C)O3)CCC2=C1	REAL300030877500	0	48	-1.0	-52.04	395.29	1.66	-50.38
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030877501	0	42	-1.0	-52.49	367.38	1.55	-50.94
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1=CC=CC=C1	REAL300030877502	0	46	-1.0	-52.66	386.77	1.00	-51.66
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877503	0	45	-1.0	-52.52	365.32	1.90	-50.62
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030877504	0	39	-1.0	-50.87	351.93	1.19	-49.68
CCC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)OC	REAL300030877505	0	42	-1.0	-51.57	347.15	-1.54	-53.11
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877506	0	49	-1.0	-53.40	400.75	1.36	-52.04
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877507	0	48	-1.0	-54.55	381.24	0.14	-54.41
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030877508	0	43	-1.0	-47.68	362.48	-0.73	-48.41
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030877509	0	42	-1.0	-48.56	373.43	1.98	-46.58
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030877510	0	43	-1.0	-56.23	377.39	1.85	-54.38
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CC1	REAL300030877511	0	43	-1.0	-51.82	353.64	-0.69	-52.51
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CCOCC1	REAL300030877512	0	50	-1.0	-53.32	393.86	-1.42	-54.74
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C(C)C	REAL300030877513	0	45	-1.0	-48.42	360.69	-1.10	-49.52
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030877514	0	36	-1.0	-47.46	357.56	0.78	-46.68
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030877515	0	39	-1.0	-49.29	351.93	1.20	-48.09
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030877516	0	49	-1.0	-50.72	390.12	0.01	-50.71
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030877517	0	42	-1.0	-52.87	362.26	1.49	-51.38
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CCOC1	REAL300030877518	0	47	-1.0	-52.13	376.06	-2.52	-54.65
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030877519	0	39	-1.0	-50.18	355.08	1.19	-48.99
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1=CC=C(F)C=C1	REAL300030877520	0	46	-1.0	-50.79	393.25	1.07	-49.72
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CCCC1	REAL300030877521	0	49	-1.0	-49.18	385.74	0.24	-48.94
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CCCCC1	REAL300030877522	0	52	-1.0	-49.65	402.32	0.77	-48.88
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877523	0	49	-1.0	-54.05	408.80	1.92	-52.13
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030877524	0	39	-1.0	-48.90	354.93	1.19	-47.71
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030877525	0	55	-1.0	-51.80	437.00	4.49	-47.31
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030877526	0	43	-1.0	-54.60	369.72	0.11	-54.49
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030877527	0	40	-1.0	-48.59	359.95	1.66	-46.93
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030877528	0	46	-1.0	-54.96	393.55	1.88	-53.08
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030877529	0	40	-1.0	-51.92	357.51	1.57	-50.35
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O1	REAL300030877530	0	38	-1.0	-49.07	329.35	-0.64	-49.71
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030877531	0	42	-1.0	-50.06	363.06	1.53	-48.53
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030877532	0	47	-1.0	-53.76	379.98	3.04	-50.72
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030877533	0	42	-1.0	-47.84	373.79	0.99	-46.85
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030877534	0	40	-1.0	-48.24	349.68	1.21	-47.03
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C=C1	REAL300030877535	0	47	-1.0	-50.66	389.00	1.07	-49.59
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(CC(C)(C)C)O3)=C2)C=C1	REAL300030877536	0	48	-1.0	-52.61	411.53	2.49	-50.12
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030877537	0	40	-1.0	-47.87	374.17	2.08	-45.79
CC(CS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1)C1CC1	REAL300030877538	0	42	-1.0	-50.20	342.13	0.64	-49.56
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O1	REAL300030877539	0	41	-1.0	-49.78	331.63	-0.08	-49.86
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL300030877540	0	36	-1.0	-46.40	314.78	-0.44	-46.84
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1	REAL300030877541	0	39	-1.0	-50.10	330.16	-0.16	-50.26
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C1	REAL300030877542	0	45	-1.0	-51.41	357.86	0.94	-50.47
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)(C)C)O2)C1	REAL300030877543	0	48	-1.0	-51.51	382.04	1.58	-49.93
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030877544	0	41	-1.0	-54.76	358.35	-2.33	-57.09
CC(C)CCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030877545	0	40	-1.0	-48.86	347.10	1.32	-47.54
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030877546	0	42	-1.0	-49.36	377.75	1.84	-47.52
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2CCCCC2)O1	REAL300030877547	0	42	-1.0	-49.78	340.54	0.57	-49.21
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030877548	0	44	-1.0	-50.50	369.67	2.54	-47.96
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030877549	0	39	-1.0	-47.57	345.42	0.93	-46.64
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030877550	0	42	-1.0	-48.50	360.51	1.64	-46.86
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030877551	0	39	-1.0	-49.41	345.43	0.92	-48.49
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030877552	0	39	-1.0	-53.10	344.34	0.88	-52.22
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)=C1	REAL300030877553	0	42	-1.0	-50.85	360.42	1.52	-49.33
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877554	0	44	-1.0	-58.36	380.07	2.04	-56.32
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL300030877555	0	39	-1.0	-50.48	339.01	0.86	-49.62
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030877556	0	41	-1.0	-59.29	356.82	1.94	-57.35
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030877557	0	39	-1.0	-46.85	370.94	1.82	-45.03
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877558	0	42	-1.0	-50.59	353.35	1.50	-49.09
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030877559	0	39	-1.0	-48.91	350.76	0.95	-47.96
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)=C1	REAL300030877560	0	45	-1.0	-54.43	393.83	1.51	-52.92
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030877561	0	42	-1.0	-51.77	363.65	1.94	-49.83
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030877562	0	45	-1.0	-50.71	376.27	1.60	-49.11
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030877563	0	43	-1.0	-47.39	385.02	0.65	-46.74
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030877564	0	39	-1.0	-51.03	366.07	1.75	-49.28
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030877565	0	39	-1.0	-46.97	361.62	1.42	-45.55
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C=C1F	REAL300030877566	0	42	-1.0	-49.80	365.74	1.56	-48.24
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)=C1	REAL300030877567	0	45	-1.0	-51.20	381.84	2.17	-49.03
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877568	0	47	-1.0	-47.89	386.60	1.74	-46.15
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877569	0	44	-1.0	-48.11	361.17	0.68	-47.43
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030877570	0	39	-1.0	-46.26	372.49	1.86	-44.40
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C=C1	REAL300030877571	0	45	-1.0	-49.93	393.83	1.53	-48.40
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030877572	0	39	-1.0	-50.95	352.42	1.31	-49.64
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030877573	0	39	-1.0	-49.94	361.06	1.40	-48.54
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030877574	0	39	-1.0	-46.93	361.61	1.41	-45.52
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030877575	0	39	-1.0	-47.36	360.31	1.49	-45.87
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C(F)=C1	REAL300030877576	0	42	-1.0	-52.73	365.74	1.57	-51.16
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030877577	0	39	-1.0	-54.77	349.64	0.92	-53.85
CC(C)CCC1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1	REAL300030877578	0	42	-1.0	-58.98	350.65	-1.91	-60.89
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030877579	0	42	-1.0	-49.49	360.88	0.65	-48.84
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030877580	0	39	-1.0	-50.44	355.63	1.42	-49.02
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030877581	0	42	-1.0	-47.85	377.25	2.15	-45.70
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C=C1	REAL300030877582	0	46	-1.0	-49.10	390.02	0.94	-48.16
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030877583	0	39	-1.0	-52.94	357.83	1.33	-51.61
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030877584	0	39	-1.0	-45.45	357.00	0.97	-44.48
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C=C1	REAL300030877585	0	48	-1.0	-49.68	415.69	2.45	-47.23
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030877586	0	45	-1.0	-61.40	399.71	-1.64	-63.04
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CCC(C)C)O3)CCC2=C1	REAL300030877587	0	48	-1.0	-50.26	399.11	1.84	-48.42
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030877588	0	42	-1.0	-50.60	371.20	1.73	-48.87
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1=CC=CC=C1	REAL300030877589	0	46	-1.0	-50.75	390.65	1.17	-49.58
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877590	0	45	-1.0	-50.54	368.98	2.09	-48.45
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030877591	0	39	-1.0	-49.00	355.75	1.36	-47.64
CCC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)OC	REAL300030877592	0	42	-1.0	-52.30	346.42	-0.98	-53.28
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877593	0	49	-1.0	-51.47	404.58	1.54	-49.93
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877594	0	48	-1.0	-52.60	385.13	0.32	-52.28
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030877595	0	43	-1.0	-45.88	366.31	-0.56	-46.44
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030877596	0	42	-1.0	-46.86	377.25	2.16	-44.70
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030877597	0	43	-1.0	-54.43	381.26	2.02	-52.41
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1CC1	REAL300030877598	0	43	-1.0	-49.56	360.80	-0.58	-50.14
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1CCOCC1	REAL300030877599	0	50	-1.0	-51.37	397.74	-1.25	-52.62
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C(C)C	REAL300030877600	0	45	-1.0	-50.66	365.40	-0.70	-51.36
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030877601	0	36	-1.0	-45.66	361.44	0.96	-44.70
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030877602	0	39	-1.0	-47.50	355.75	1.38	-46.12
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030877603	0	49	-1.0	-48.89	393.94	0.20	-48.69
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030877604	0	42	-1.0	-51.00	366.08	1.67	-49.33
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1CCOC1	REAL300030877605	0	47	-1.0	-47.80	380.60	-2.12	-49.92
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030877606	0	39	-1.0	-48.37	358.90	1.38	-46.99
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1=CC=C(F)C=C1	REAL300030877607	0	46	-1.0	-48.94	397.07	1.25	-47.69
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1CCCC1	REAL300030877608	0	49	-1.0	-49.45	392.63	0.47	-48.98
COC(CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1)C1CCCCC1	REAL300030877609	0	52	-1.0	-47.68	406.15	0.95	-46.73
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877610	0	49	-1.0	-52.10	412.67	2.11	-49.99
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030877611	0	39	-1.0	-47.07	358.81	1.36	-45.71
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030877612	0	55	-1.0	-49.95	440.88	4.67	-45.28
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030877613	0	43	-1.0	-52.68	373.60	0.28	-52.40
CC(C)CCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030877614	0	40	-1.0	-46.79	363.83	1.84	-44.95
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030877615	0	46	-1.0	-53.15	397.38	2.07	-51.08
CC(C)CCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030877616	0	40	-1.0	-50.00	361.34	1.74	-48.26
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O1	REAL300030877617	0	38	-1.0	-47.28	333.22	-0.46	-47.74
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030877618	0	42	-1.0	-48.32	366.93	1.71	-46.61
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030877619	0	47	-1.0	-51.77	383.86	3.21	-48.56
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030877620	0	42	-1.0	-46.01	377.62	1.18	-44.83
CC(C)CCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030877621	0	40	-1.0	-46.44	353.50	1.38	-45.06
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CCC(C)C)O2)C=C1	REAL300030877622	0	47	-1.0	-48.86	392.82	1.25	-47.61
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(CCC(C)C)O3)=C2)C=C1	REAL300030877623	0	48	-1.0	-50.91	415.38	2.68	-48.23
CC(C)CCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030877624	0	40	-1.0	-46.06	378.05	2.25	-43.81
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC(C)C2CC2)O1	REAL300030877625	0	42	-1.0	-48.35	346.00	0.81	-47.54
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O1	REAL300030877626	0	41	-1.0	-48.03	335.50	0.10	-47.93
CC(C)CCC1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL300030877627	0	36	-1.0	-44.69	318.63	-0.26	-44.95
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1	REAL300030877628	0	39	-1.0	-48.28	333.99	0.02	-48.26
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1	REAL300030877629	0	45	-1.0	-49.49	361.73	1.12	-48.37
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030877630	0	48	-1.0	-49.54	385.87	1.77	-47.77
CC(C)CCC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030877631	0	41	-1.0	-52.82	362.20	-2.15	-54.97
CC(CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1)CC(C)(C)C	REAL300030877632	0	49	-1.0	-49.77	396.62	2.97	-46.80
COCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877633	0	45	-1.0	-46.60	362.30	-1.45	-48.05
CC(CC1=NN=C([N-]S(=O)(=O)C2CCCCC2)O1)CC(C)(C)C	REAL300030877634	0	51	-1.0	-50.66	390.06	2.21	-48.45
CC(CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1)CC(C)(C)C	REAL300030877635	0	53	-1.0	-51.39	419.19	4.20	-47.19
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1)CC(C)(C)C	REAL300030877636	0	48	-1.0	-48.41	394.95	2.58	-45.83
CC(CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1)CC(C)(C)C	REAL300030877637	0	51	-1.0	-49.44	410.03	3.29	-46.15
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1)CC(C)(C)C	REAL300030877638	0	48	-1.0	-50.16	394.95	2.57	-47.59
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1)CC(C)(C)C	REAL300030877639	0	48	-1.0	-54.02	393.87	2.54	-51.48
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)CC(C)(C)C)O2)=C1	REAL300030877640	0	51	-1.0	-51.70	409.94	3.17	-48.53
CC(CC1=NN=C([N-]S(=O)(=O)CCC2CC2)O1)CC(C)(C)C	REAL300030877641	0	48	-1.0	-48.77	381.75	1.83	-46.94
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1)CC(C)(C)C	REAL300030877642	0	48	-1.0	-51.40	388.53	2.50	-48.90
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1)CC(C)(C)C	REAL300030877643	0	50	-1.0	-58.76	408.45	3.70	-55.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877644	0	51	-1.0	-51.47	402.88	3.16	-48.31
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1)CC(C)(C)C	REAL300030877645	0	48	-1.0	-49.80	400.27	2.60	-47.20
CCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877646	0	44	-1.0	-48.89	350.13	0.27	-48.62
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)CC(C)(C)C)O2)C=C1F	REAL300030877647	0	51	-1.0	-50.65	415.27	3.22	-47.43
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC(C)CC(C)(C)C)O2)=CC(C)=C1	REAL300030877648	0	54	-1.0	-52.13	431.36	3.84	-48.29
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877649	0	56	-1.0	-48.78	436.12	3.39	-45.39
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877650	0	53	-1.0	-49.01	410.69	2.34	-46.67
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1)CC(C)(C)C	REAL300030877651	0	48	-1.0	-51.86	401.94	2.96	-48.90
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC(C)CC(C)(C)C)O2)C(F)=C1	REAL300030877652	0	51	-1.0	-53.58	415.26	3.21	-50.37
CC(CC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1)CC(C)(C)C	REAL300030877653	0	48	-1.0	-55.73	399.16	2.57	-53.16
CC(CC1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1)CC(C)(C)C	REAL300030877654	0	51	-1.0	-59.81	400.95	-0.24	-60.05
CC(CC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1)CC(C)(C)C	REAL300030877655	0	51	-1.0	-50.36	410.41	2.31	-48.05
CC(CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1)CC(C)(C)C	REAL300030877656	0	51	-1.0	-48.72	426.77	3.80	-44.92
CC(CC1=NN=C([N-]S(=O)(=O)CCCCF)O1)CC(C)(C)C	REAL300030877657	0	47	-1.0	-48.51	378.22	1.19	-47.32
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC(C)CC(C)(C)C)O2)C=C1	REAL300030877658	0	55	-1.0	-49.98	439.54	2.59	-47.39
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877659	0	48	-1.0	-51.37	381.41	-0.48	-51.85
CC(CC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1)CC(C)(C)C	REAL300030877660	0	48	-1.0	-46.30	406.52	2.63	-43.67
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)C1=CC=CC=C1	REAL300030877661	0	55	-1.0	-51.68	440.17	2.83	-48.85
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877662	0	54	-1.0	-51.38	418.50	3.73	-47.65
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1)CC(C)(C)C	REAL300030877663	0	48	-1.0	-49.85	405.27	3.01	-46.84
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877664	0	46	-1.0	-50.26	377.41	1.57	-48.69
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877665	0	48	-1.0	-48.90	384.44	1.61	-47.29
CCC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)OC	REAL300030877666	0	51	-1.0	-53.17	396.01	0.62	-52.55
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877667	0	57	-1.0	-53.89	436.20	2.00	-51.89
CC(CC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1)CC(C)(C)C	REAL300030877668	0	52	-1.0	-46.76	415.83	1.09	-45.67
CC(CC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1)CC(C)(C)C	REAL300030877669	0	51	-1.0	-47.73	426.77	3.81	-43.92
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1)CC(C)(C)C	REAL300030877670	0	52	-1.0	-55.29	430.78	3.69	-51.60
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)C1CC1	REAL300030877671	0	52	-1.0	-51.03	406.99	0.97	-50.06
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)C(C)C	REAL300030877672	0	54	-1.0	-51.58	414.93	0.92	-50.66
CC(CC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1)CC(C)(C)C	REAL300030877673	0	48	-1.0	-48.34	405.27	3.03	-45.31
CC(CC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1)CC(C)(C)C	REAL300030877674	0	58	-1.0	-49.82	443.46	1.85	-47.97
CC(CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1)CC(C)(C)C	REAL300030877675	0	51	-1.0	-51.87	415.60	3.33	-48.54
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)C1CCOC1	REAL300030877676	0	56	-1.0	-51.12	429.67	-0.72	-51.84
COC(CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1)C1CCCC1	REAL300030877677	0	58	-1.0	-50.21	439.93	2.16	-48.05
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877678	0	52	-1.0	-53.52	423.12	1.93	-51.59
CC(CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1)CC(C)(C)C	REAL300030877679	0	49	-1.0	-47.71	413.34	3.48	-44.23
CC(CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1)CC(C)(C)C	REAL300030877680	0	49	-1.0	-50.93	410.86	3.39	-47.54
CC(CC1=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O1)CC(C)(C)C	REAL300030877681	0	47	-1.0	-48.15	382.74	1.19	-46.96
CC(CC1=NN=C([N-]S(=O)(=O)CC2(F)CC2)O1)CC(C)(C)C	REAL300030877682	0	45	-1.0	-53.19	365.55	1.10	-52.09
CC(CC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1)CC(C)(C)C	REAL300030877683	0	51	-1.0	-49.17	416.45	3.36	-45.81
CC(CC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1)CC(C)(C)C	REAL300030877684	0	49	-1.0	-47.22	403.02	3.04	-44.18
CCOCCS(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877685	0	48	-1.0	-46.74	384.16	-0.48	-47.22
CC(CC1=NN=C([N-]S(=O)(=O)CC2CC2)O1)CC(C)(C)C	REAL300030877686	0	45	-1.0	-49.76	360.21	1.03	-48.73
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC(C)CC(C)(C)C)O1	REAL300030877687	0	45	-1.0	-47.18	365.19	0.74	-46.44
CC(CC1=NN=C([N-]S(=O)(=O)CC(C)C2CC2)O1)CC(C)(C)C	REAL300030877688	0	51	-1.0	-49.13	395.52	2.48	-46.65
CC(CC1=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O1)CC(C)(C)C	REAL300030877689	0	50	-1.0	-48.68	385.02	1.76	-46.92
CC(CC1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1)CC(C)(C)C	REAL300030877690	0	45	-1.0	-45.40	368.15	1.40	-44.00
CC(CC1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1)CC(C)(C)C	REAL300030877691	0	48	-1.0	-49.07	383.51	1.67	-47.40
CC(CC1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1)CC(C)(C)C	REAL300030877692	0	54	-1.0	-50.28	411.25	2.77	-47.51
CC(CC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1)CC(C)(C)C	REAL300030877693	0	57	-1.0	-50.40	435.39	3.42	-46.98
CC(CC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1)CC(C)(C)C	REAL300030877694	0	50	-1.0	-53.78	411.73	-0.50	-54.28
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877695	0	36	-1.0	-52.39	321.99	-1.27	-53.66
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877696	0	38	-1.0	-52.93	352.65	-0.75	-53.68
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1CCCCC1	REAL300030877697	0	38	-1.0	-53.44	315.44	-2.03	-55.47
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1=CC2=CC=CC=C2CC1	REAL300030877698	0	40	-1.0	-54.01	344.56	-0.06	-54.07
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877699	0	35	-1.0	-51.24	320.33	-1.67	-52.91
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877700	0	38	-1.0	-52.19	335.41	-0.95	-53.14
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877701	0	35	-1.0	-53.00	320.33	-1.67	-54.67
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877702	0	35	-1.0	-56.70	319.22	-1.71	-58.41
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)=C1	REAL300030877703	0	38	-1.0	-54.50	335.32	-1.07	-55.57
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877704	0	40	-1.0	-61.90	354.96	-0.55	-62.45
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877705	0	35	-1.0	-54.21	313.91	-1.73	-55.94
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877706	0	37	-1.0	-62.91	331.71	-0.65	-63.56
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877707	0	35	-1.0	-50.39	345.83	-0.76	-51.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877708	0	38	-1.0	-54.16	329.61	-1.15	-55.31
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877709	0	35	-1.0	-52.41	325.64	-1.64	-54.05
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)=C1	REAL300030877710	0	41	-1.0	-58.05	368.73	-1.08	-59.13
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877711	0	38	-1.0	-55.33	338.55	-0.66	-55.99
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030877712	0	41	-1.0	-54.05	352.13	-1.02	-55.07
O=S(=O)(CC1=CC=C(OC(F)(F)F)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877713	0	39	-1.0	-51.06	359.91	-1.94	-53.00
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877714	0	35	-1.0	-54.31	341.13	-0.87	-55.18
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877715	0	35	-1.0	-50.60	336.51	-1.16	-51.76
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1F	REAL300030877716	0	38	-1.0	-53.45	340.64	-1.02	-54.47
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)=CC(C)=C1	REAL300030877717	0	41	-1.0	-54.86	356.73	-0.41	-55.27
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877718	0	43	-1.0	-51.20	361.68	-0.87	-52.07
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877719	0	40	-1.0	-51.54	336.25	-1.93	-53.47
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877720	0	35	-1.0	-49.94	347.38	-0.72	-50.66
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1	REAL300030877721	0	41	-1.0	-53.53	368.72	-1.07	-54.60
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877722	0	35	-1.0	-54.60	327.50	-1.30	-55.90
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877723	0	35	-1.0	-53.58	335.96	-1.20	-54.78
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877724	0	35	-1.0	-50.53	336.51	-1.17	-51.70
O=S(=O)(CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877725	0	35	-1.0	-51.10	335.21	-1.11	-52.21
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C(F)=C1	REAL300030877726	0	38	-1.0	-56.35	340.64	-1.03	-57.38
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877727	0	35	-1.0	-58.04	324.72	-1.70	-59.74
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877728	0	38	-1.0	-61.80	326.17	-4.08	-65.88
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1=CC2=CC=CC=C2OC1	REAL300030877729	0	38	-1.0	-53.03	335.78	-1.94	-54.97
O=S(=O)(CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877730	0	35	-1.0	-54.08	330.72	-1.18	-55.26
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877731	0	38	-1.0	-51.49	352.15	-0.45	-51.94
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1	REAL300030877732	0	42	-1.0	-52.66	364.92	-1.65	-54.31
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877733	0	35	-1.0	-56.57	332.71	-1.26	-57.83
CC1(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)CC1(Cl)Cl	REAL300030877734	0	35	-1.0	-49.01	331.89	-1.62	-50.63
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1	REAL300030877735	0	44	-1.0	-53.25	390.59	-0.15	-53.40
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)=C1	REAL300030877736	0	41	-1.0	-65.14	374.61	-4.23	-69.37
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CCCO4)O3)CCC2=C1	REAL300030877737	0	44	-1.0	-53.67	374.01	-0.75	-54.42
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877738	0	38	-1.0	-54.35	348.08	-0.81	-55.16
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1=CC=CC=C1	REAL300030877739	0	42	-1.0	-52.45	361.41	-1.94	-54.39
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877740	0	41	-1.0	-54.24	343.88	-0.50	-54.74
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877741	0	35	-1.0	-52.64	330.65	-1.23	-53.87
CCC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)OC	REAL300030877742	0	38	-1.0	-55.82	321.51	-3.58	-59.40
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877743	0	45	-1.0	-55.24	379.47	-1.06	-56.30
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877744	0	44	-1.0	-53.71	360.38	-2.61	-56.32
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877745	0	39	-1.0	-49.42	341.21	-3.15	-52.57
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877746	0	38	-1.0	-50.39	352.15	-0.43	-50.82
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1	REAL300030877747	0	39	-1.0	-58.01	356.16	-0.56	-58.57
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CC1	REAL300030877748	0	39	-1.0	-53.58	332.39	-3.11	-56.69
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CCOCC1	REAL300030877749	0	46	-1.0	-54.67	372.82	-3.86	-58.53
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C(C)C	REAL300030877750	0	41	-1.0	-54.05	340.48	-3.32	-57.37
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877751	0	32	-1.0	-49.30	336.34	-1.64	-50.94
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877752	0	35	-1.0	-51.22	330.65	-1.22	-52.44
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877753	0	45	-1.0	-52.58	368.84	-2.39	-54.97
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877754	0	38	-1.0	-54.55	340.98	-0.92	-55.47
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CCOC1	REAL300030877755	0	43	-1.0	-51.55	355.50	-4.70	-56.25
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877756	0	35	-1.0	-51.93	333.79	-1.22	-53.15
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1=CC=C(F)C=C1	REAL300030877757	0	42	-1.0	-52.65	371.97	-1.34	-53.99
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CCCC1	REAL300030877758	0	45	-1.0	-53.26	367.53	-2.13	-55.39
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CCCCC1	REAL300030877759	0	48	-1.0	-50.92	381.23	-1.65	-52.57
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877760	0	45	-1.0	-56.07	387.57	-0.48	-56.55
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877761	0	35	-1.0	-50.62	333.80	-1.22	-51.84
O=S(=O)(CC1=CC=C(C2CCCCC2)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877762	0	51	-1.0	-53.60	415.76	2.08	-51.52
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877763	0	39	-1.0	-56.29	348.49	-2.31	-58.60
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877764	0	36	-1.0	-50.31	338.72	-0.75	-51.06
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877765	0	42	-1.0	-56.83	372.27	-0.52	-57.35
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877766	0	36	-1.0	-53.54	336.23	-0.85	-54.39
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877767	0	34	-1.0	-50.52	308.30	-3.07	-53.59
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877768	0	38	-1.0	-52.00	341.83	-0.89	-52.89
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877769	0	43	-1.0	-55.31	358.75	0.61	-54.70
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030877770	0	38	-1.0	-49.14	352.72	-1.44	-50.58
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877771	0	36	-1.0	-49.87	328.40	-1.21	-51.08
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C=C1	REAL300030877772	0	43	-1.0	-52.32	367.72	-1.35	-53.67
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C4CCCO4)O3)=C2)C=C1	REAL300030877773	0	44	-1.0	-54.58	390.28	0.08	-54.50
O=S(=O)(C=CC1=CC=C(Cl)C=C1Cl)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877774	0	36	-1.0	-49.49	352.95	-0.33	-49.82
CC(CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1)C1CC1	REAL300030877775	0	38	-1.0	-51.93	320.90	-1.78	-53.71
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877776	0	37	-1.0	-51.43	310.58	-2.51	-53.94
O=S(=O)([N-]C1=NN=C(C2CCCO2)O1)C1(C(F)F)CC1	REAL300030877777	0	32	-1.0	-48.02	293.71	-2.87	-50.89
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877778	0	35	-1.0	-54.69	308.85	-2.58	-57.27
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C1	REAL300030877779	0	41	-1.0	-52.89	336.81	-1.49	-54.38
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)C1	REAL300030877780	0	44	-1.0	-53.28	360.76	-0.83	-54.11
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030877781	0	37	-1.0	-56.42	337.12	-4.74	-61.16
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877782	0	44	-1.0	-50.36	367.91	2.59	-47.77
COCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877783	0	40	-1.0	-47.18	333.59	-1.82	-49.00
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1CCCCC1	REAL300030877784	0	46	-1.0	-51.26	361.36	1.85	-49.41
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030877785	0	48	-1.0	-52.00	390.48	3.82	-48.18
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877786	0	43	-1.0	-49.25	366.41	2.07	-47.18
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877787	0	46	-1.0	-49.93	381.32	2.92	-47.01
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877788	0	43	-1.0	-50.79	366.24	2.20	-48.59
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877789	0	43	-1.0	-54.61	365.15	2.17	-52.44
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)=C1	REAL300030877790	0	46	-1.0	-52.30	381.23	2.81	-49.49
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877791	0	43	-1.0	-49.42	353.03	1.47	-47.95
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877792	0	48	-1.0	-59.84	400.87	3.32	-56.52
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877793	0	43	-1.0	-51.94	359.82	2.13	-49.81
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877794	0	45	-1.0	-59.59	380.52	3.30	-56.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877795	0	46	-1.0	-52.00	374.16	2.79	-49.21
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877796	0	43	-1.0	-50.40	371.57	2.24	-48.16
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)=C1	REAL300030877797	0	49	-1.0	-55.90	414.64	2.79	-53.11
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030877798	0	49	-1.0	-52.17	397.08	2.88	-49.29
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877799	0	43	-1.0	-48.31	382.43	2.71	-45.60
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C=C1F	REAL300030877800	0	46	-1.0	-51.23	386.55	2.85	-48.38
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)=CC(C)=C1	REAL300030877801	0	49	-1.0	-52.74	402.65	3.46	-49.28
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877802	0	51	-1.0	-49.30	407.41	3.02	-46.28
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877803	0	48	-1.0	-49.58	381.98	1.97	-47.61
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C=C1	REAL300030877804	0	49	-1.0	-51.49	414.81	2.67	-48.82
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877805	0	43	-1.0	-52.49	373.23	2.59	-49.90
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877806	0	43	-1.0	-51.39	381.87	2.69	-48.70
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877807	0	43	-1.0	-48.25	382.42	2.70	-45.55
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C(F)=C1	REAL300030877808	0	46	-1.0	-54.14	386.56	2.84	-51.30
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877809	0	43	-1.0	-56.36	370.45	2.19	-54.17
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877810	0	46	-1.0	-60.68	372.64	-0.62	-61.30
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030877811	0	46	-1.0	-50.94	381.70	1.93	-49.01
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877812	0	46	-1.0	-49.26	398.06	3.43	-45.83
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877813	0	42	-1.0	-49.10	349.51	0.82	-48.28
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C=C1	REAL300030877814	0	50	-1.0	-50.44	410.83	2.21	-48.23
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877815	0	43	-1.0	-52.04	352.70	-0.85	-52.89
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877816	0	43	-1.0	-54.46	378.64	2.61	-51.85
CC1(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)CC1(Cl)Cl	REAL300030877817	0	43	-1.0	-46.75	377.81	2.25	-44.50
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877818	0	46	-1.0	-52.04	392.01	3.01	-49.03
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1=CC=CC=C1	REAL300030877819	0	50	-1.0	-58.27	400.16	2.66	-55.61
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877820	0	49	-1.0	-51.99	389.79	3.37	-48.62
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877821	0	43	-1.0	-50.45	376.56	2.64	-47.81
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877822	0	41	-1.0	-50.90	348.70	1.20	-49.70
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877823	0	43	-1.0	-49.50	355.73	1.24	-48.26
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)OC	REAL300030877824	0	46	-1.0	-53.83	367.23	0.31	-53.52
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877825	0	53	-1.0	-53.35	425.56	2.68	-50.67
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877826	0	52	-1.0	-54.49	407.18	1.65	-52.84
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877827	0	47	-1.0	-47.28	387.12	0.72	-46.56
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877828	0	46	-1.0	-48.26	398.06	3.43	-44.83
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C=C1	REAL300030877829	0	47	-1.0	-55.78	402.07	3.31	-52.47
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CC1	REAL300030877830	0	47	-1.0	-51.35	381.79	0.56	-50.79
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CCOCC1	REAL300030877831	0	54	-1.0	-52.90	418.54	0.03	-52.87
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C(C)C	REAL300030877832	0	49	-1.0	-51.75	387.02	0.37	-51.38
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877833	0	43	-1.0	-49.22	376.73	2.53	-46.69
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877834	0	53	-1.0	-50.34	414.75	1.48	-48.86
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877835	0	46	-1.0	-52.43	386.89	2.96	-49.47
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CCOC1	REAL300030877836	0	51	-1.0	-51.66	400.73	-1.07	-52.73
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877837	0	43	-1.0	-49.84	379.71	2.66	-47.18
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1=CC=C(F)C=C1	REAL300030877838	0	50	-1.0	-50.46	417.88	2.53	-47.93
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CCCC1	REAL300030877839	0	53	-1.0	-48.74	410.37	1.70	-47.04
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CCCCC1	REAL300030877840	0	56	-1.0	-49.16	426.96	2.24	-46.92
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877841	0	43	-1.0	-48.51	379.62	2.65	-45.86
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877842	0	47	-1.0	-54.22	394.41	1.57	-52.65
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877843	0	44	-1.0	-48.19	384.64	3.12	-45.07
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877844	0	44	-1.0	-51.45	382.15	3.02	-48.43
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877845	0	42	-1.0	-48.72	354.03	0.82	-47.90
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877846	0	40	-1.0	-53.77	336.83	0.72	-53.05
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877847	0	46	-1.0	-49.71	387.74	2.99	-46.72
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877848	0	51	-1.0	-53.29	404.66	4.50	-48.79
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877849	0	44	-1.0	-47.80	374.31	2.66	-45.14
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C=C1	REAL300030877850	0	51	-1.0	-50.30	413.63	2.53	-47.77
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877851	0	43	-1.0	-47.23	355.45	-0.85	-48.08
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877852	0	40	-1.0	-47.95	336.09	0.38	-47.57
CC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1)C1CC1	REAL300030877853	0	46	-1.0	-49.82	366.81	2.10	-47.72
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877854	0	45	-1.0	-49.43	356.31	1.39	-48.04
O=S(=O)([N-]C1=NN=C(CC2CCCCC2)O1)C1(C(F)F)CC1	REAL300030877855	0	40	-1.0	-45.97	339.44	1.02	-44.95
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877856	0	43	-1.0	-49.73	354.79	1.29	-48.44
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C1	REAL300030877857	0	49	-1.0	-50.99	382.54	2.40	-48.59
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCCC3)O2)C1	REAL300030877858	0	52	-1.0	-51.35	406.85	2.91	-48.44
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030877859	0	45	-1.0	-54.28	383.03	-0.87	-55.15
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877860	0	41	-1.0	-50.02	351.52	1.86	-48.16
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877861	0	43	-1.0	-50.35	382.17	2.41	-47.94
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1CCCCC1	REAL300030877862	0	43	-1.0	-50.90	344.96	1.11	-49.79
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030877863	0	45	-1.0	-51.63	374.09	3.09	-48.54
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877864	0	40	-1.0	-48.76	350.66	1.51	-47.25
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877865	0	43	-1.0	-49.64	364.93	2.20	-47.44
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877866	0	40	-1.0	-50.43	349.85	1.48	-48.95
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877867	0	40	-1.0	-54.23	348.76	1.44	-52.79
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)=C1	REAL300030877868	0	43	-1.0	-51.94	364.84	2.08	-49.86
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877869	0	45	-1.0	-59.49	384.49	2.59	-56.90
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877870	0	40	-1.0	-51.59	343.43	1.41	-50.18
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877871	0	42	-1.0	-59.17	364.13	2.58	-56.59
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877872	0	40	-1.0	-47.79	375.36	2.38	-45.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877873	0	43	-1.0	-51.73	357.77	2.06	-49.67
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877874	0	40	-1.0	-50.00	355.17	1.51	-48.49
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)=C1	REAL300030877875	0	46	-1.0	-55.61	398.25	2.07	-53.54
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877876	0	43	-1.0	-52.82	368.07	2.50	-50.32
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030877877	0	46	-1.0	-51.72	382.47	2.15	-49.57
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877878	0	40	-1.0	-52.23	371.29	2.33	-49.90
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877879	0	40	-1.0	-48.00	366.03	1.98	-46.02
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1F	REAL300030877880	0	43	-1.0	-50.88	370.17	2.12	-48.76
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)=CC(C)=C1	REAL300030877881	0	46	-1.0	-52.35	386.26	2.73	-49.62
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877882	0	48	-1.0	-48.92	391.02	2.29	-46.63
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877883	0	45	-1.0	-49.21	365.59	1.24	-47.97
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877884	0	40	-1.0	-47.28	376.90	2.42	-44.86
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1	REAL300030877885	0	46	-1.0	-51.04	399.06	2.10	-48.94
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877886	0	40	-1.0	-52.13	356.84	1.86	-50.27
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877887	0	40	-1.0	-51.04	365.48	1.96	-49.08
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877888	0	40	-1.0	-47.94	366.03	1.97	-45.97
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C(F)=C1	REAL300030877889	0	43	-1.0	-53.91	370.97	2.15	-51.76
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877890	0	40	-1.0	-56.06	354.87	1.49	-54.57
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877891	0	43	-1.0	-59.87	355.71	-1.34	-61.21
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030877892	0	43	-1.0	-50.64	365.30	1.20	-49.44
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877893	0	43	-1.0	-48.92	381.67	2.71	-46.21
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877894	0	39	-1.0	-48.71	333.12	0.09	-48.62
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1	REAL300030877895	0	47	-1.0	-50.18	394.44	1.49	-48.69
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877896	0	40	-1.0	-51.68	336.31	-1.58	-53.26
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877897	0	40	-1.0	-54.17	362.24	1.89	-52.28
CC1(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)CC1(Cl)Cl	REAL300030877898	0	40	-1.0	-46.49	361.42	1.52	-44.97
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1	REAL300030877899	0	49	-1.0	-50.84	420.92	3.03	-47.81
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)=C1	REAL300030877900	0	46	-1.0	-62.55	404.13	-1.07	-63.62
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CC4CCCC4)O3)CCC2=C1	REAL300030877901	0	49	-1.0	-51.37	403.54	2.40	-48.97
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877902	0	43	-1.0	-51.74	376.43	2.31	-49.43
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1=CC=CC=C1	REAL300030877903	0	47	-1.0	-57.92	383.77	1.93	-55.99
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877904	0	46	-1.0	-51.68	373.40	2.64	-49.04
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877905	0	40	-1.0	-50.06	360.17	1.93	-48.13
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)OC	REAL300030877906	0	43	-1.0	-53.50	350.84	-0.42	-53.92
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877907	0	50	-1.0	-52.73	409.80	2.11	-50.62
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877908	0	49	-1.0	-54.10	390.79	0.92	-53.18
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877909	0	44	-1.0	-46.98	370.73	-0.01	-46.99
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877910	0	43	-1.0	-47.92	381.67	2.71	-45.21
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1	REAL300030877911	0	44	-1.0	-55.46	385.68	2.58	-52.88
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CC1	REAL300030877912	0	44	-1.0	-51.00	361.91	0.04	-50.96
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CCOCC1	REAL300030877913	0	51	-1.0	-52.57	402.15	-0.70	-53.27
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C(C)C	REAL300030877914	0	46	-1.0	-47.57	368.94	-0.37	-47.94
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877915	0	37	-1.0	-46.74	365.86	1.52	-45.22
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877916	0	40	-1.0	-48.68	360.98	1.96	-46.72
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877917	0	50	-1.0	-49.95	398.36	0.75	-49.20
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877918	0	43	-1.0	-52.03	370.50	2.23	-49.80
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CCOC1	REAL300030877919	0	48	-1.0	-51.32	384.35	-1.80	-53.12
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877920	0	40	-1.0	-49.43	363.32	1.93	-47.50
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1=CC=C(F)C=C1	REAL300030877921	0	47	-1.0	-50.03	401.49	1.80	-48.23
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CCCC1	REAL300030877922	0	50	-1.0	-48.44	393.98	0.97	-47.47
COC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CCCCC1	REAL300030877923	0	53	-1.0	-48.80	410.57	1.51	-47.29
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877924	0	50	-1.0	-53.36	417.89	2.68	-50.68
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877925	0	40	-1.0	-48.18	363.23	1.92	-46.26
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877926	0	44	-1.0	-53.78	378.02	0.83	-52.95
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877927	0	41	-1.0	-47.86	368.24	2.39	-45.47
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877928	0	47	-1.0	-54.28	401.80	2.62	-51.66
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877929	0	41	-1.0	-51.09	365.76	2.29	-48.80
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877930	0	39	-1.0	-48.37	337.64	0.09	-48.28
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877931	0	37	-1.0	-53.42	320.45	-0.01	-53.43
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877932	0	43	-1.0	-49.37	371.35	2.26	-47.11
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030877933	0	48	-1.0	-52.95	388.28	3.77	-49.18
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030877934	0	43	-1.0	-47.13	382.87	1.75	-45.38
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877935	0	41	-1.0	-47.46	357.92	1.93	-45.53
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C=C1	REAL300030877936	0	48	-1.0	-50.04	397.24	1.80	-48.24
CCOCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877937	0	40	-1.0	-46.91	339.06	-1.58	-48.49
CC(CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1)C1CC1	REAL300030877938	0	43	-1.0	-49.46	350.42	1.37	-48.09
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877939	0	42	-1.0	-49.15	339.92	0.66	-48.49
O=S(=O)([N-]C1=NN=C(CC2CCCC2)O1)C1(C(F)F)CC1	REAL300030877940	0	37	-1.0	-45.68	323.05	0.29	-45.39
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877941	0	40	-1.0	-49.39	338.40	0.56	-48.83
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C1	REAL300030877942	0	46	-1.0	-50.69	366.15	1.67	-49.02
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3CCCC3)O2)C1	REAL300030877943	0	49	-1.0	-50.63	390.28	2.31	-48.32
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030877944	0	42	-1.0	-53.85	366.64	-1.60	-55.45
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877945	0	41	-1.0	-50.49	379.67	2.91	-47.58
COCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877946	0	37	-1.0	-47.37	345.35	-1.50	-48.87
O=S(=O)([N-]C1=NN=C(CCCC2=CC=CS2)O1)C1CCCCC1	REAL300030877947	0	43	-1.0	-51.32	373.12	2.17	-49.15
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877948	0	40	-1.0	-49.20	378.00	2.53	-46.67
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877949	0	43	-1.0	-50.15	393.09	3.24	-46.91
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877950	0	40	-1.0	-50.98	378.00	2.53	-48.45
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877951	0	40	-1.0	-54.61	376.91	2.48	-52.13
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)=C1	REAL300030877952	0	43	-1.0	-52.39	393.00	3.13	-49.26
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877953	0	40	-1.0	-49.50	364.79	1.78	-47.72
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877954	0	40	-1.0	-52.00	371.58	2.46	-49.54
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877955	0	43	-1.0	-52.12	385.93	3.10	-49.02
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877956	0	40	-1.0	-50.47	383.33	2.55	-47.92
CCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877957	0	33	-1.0	-49.57	311.68	-0.58	-50.15
CCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877958	0	36	-1.0	-49.61	333.18	0.22	-49.39
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)C=C1F	REAL300030877959	0	43	-1.0	-51.34	398.32	3.17	-48.17
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)=C1	REAL300030877960	0	46	-1.0	-52.75	414.41	3.77	-48.98
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877961	0	48	-1.0	-49.52	419.17	3.34	-46.18
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877962	0	45	-1.0	-49.72	393.75	2.28	-47.44
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877963	0	40	-1.0	-52.45	384.99	2.90	-49.55
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)C(F)=C1	REAL300030877964	0	43	-1.0	-54.30	398.31	3.17	-51.13
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877965	0	40	-1.0	-56.27	382.21	2.51	-53.76
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877966	0	43	-1.0	-60.68	383.99	-0.30	-60.98
O=S(=O)(CCCCF)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877967	0	39	-1.0	-49.32	361.27	1.14	-48.18
COC(C)CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877968	0	40	-1.0	-52.32	364.01	-0.32	-52.64
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877969	0	46	-1.0	-52.08	401.74	3.68	-48.40
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877970	0	40	-1.0	-50.58	388.32	2.97	-47.61
C#CCCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877971	0	38	-1.0	-51.04	360.46	1.52	-49.52
C=CCCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877972	0	40	-1.0	-49.60	367.49	1.56	-48.04
CCC(CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1)OC	REAL300030877973	0	43	-1.0	-53.87	379.00	0.63	-53.24
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877974	0	49	-1.0	-54.56	418.94	1.96	-52.60
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877975	0	44	-1.0	-47.44	398.88	1.05	-46.39
COC(CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1)C1CC1	REAL300030877976	0	44	-1.0	-51.23	393.37	1.02	-50.21
COC(CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1)C(C)C	REAL300030877977	0	46	-1.0	-52.22	397.97	0.91	-51.31
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877978	0	40	-1.0	-49.13	388.32	2.98	-46.15
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877979	0	50	-1.0	-50.53	426.51	1.80	-48.73
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877980	0	43	-1.0	-52.53	398.65	3.27	-49.26
COC(CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1)C1CCCC1	REAL300030877981	0	50	-1.0	-48.86	422.13	2.01	-46.85
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877982	0	39	-1.0	-48.86	365.80	1.14	-47.72
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877983	0	37	-1.0	-53.95	348.60	1.03	-52.92
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877984	0	43	-1.0	-49.95	399.50	3.31	-46.64
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877985	0	41	-1.0	-48.04	386.07	2.98	-45.06
CCOCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877986	0	40	-1.0	-47.46	367.21	-0.53	-47.99
O=S(=O)(CC1CC1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877987	0	37	-1.0	-50.44	343.26	0.98	-49.46
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877988	0	37	-1.0	-47.95	348.24	0.69	-47.26
CC(CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1)C1CC1	REAL300030877989	0	43	-1.0	-49.87	378.57	2.41	-47.46
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877990	0	42	-1.0	-49.50	368.08	1.70	-47.80
O=S(=O)([N-]C1=NN=C(CCCC2=CC=CS2)O1)C1(C(F)F)CC1	REAL300030877991	0	37	-1.0	-50.31	348.15	1.67	-48.64
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877992	0	40	-1.0	-49.83	366.56	1.61	-48.22
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)C1	REAL300030877993	0	46	-1.0	-50.98	394.30	2.72	-48.26
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CCCC3=CC=CS3)O2)C1	REAL300030877994	0	49	-1.0	-51.06	418.44	3.36	-47.70
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030877995	0	42	-1.0	-54.52	394.79	-0.55	-55.07
CC(C)(C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030877996	0	44	-1.0	-54.97	378.30	3.43	-51.54
COCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030877997	0	40	-1.0	-51.67	343.99	-0.99	-52.66
CC(C)(C1=NN=C([N-]S(=O)(=O)C2CCCCC2)O1)C1=CC=CC=C1	REAL300030877998	0	46	-1.0	-55.92	371.76	2.67	-53.25
CC(C)(C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1)C1=CC=CC=C1	REAL300030877999	0	48	-1.0	-56.66	400.88	4.65	-52.01
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1)C1=CC=CC=C1	REAL300030878000	0	43	-1.0	-53.48	376.63	3.03	-50.45
CC(C)(C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030878001	0	46	-1.0	-54.59	391.72	3.75	-50.84
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1)C1=CC=CC=C1	REAL300030878002	0	43	-1.0	-55.57	376.63	3.03	-52.54
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1)C1=CC=CC=C1	REAL300030878003	0	43	-1.0	-59.09	375.53	3.00	-56.09
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C3=CC=CC=C3)O2)=C1	REAL300030878004	0	46	-1.0	-57.01	391.63	3.63	-53.38
CC(C)(C1=NN=C([N-]S(=O)(=O)CCC2CC2)O1)C1=CC=CC=C1	REAL300030878005	0	43	-1.0	-54.05	363.43	2.29	-51.76
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030878006	0	43	-1.0	-56.72	370.22	2.97	-53.75
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878007	0	46	-1.0	-56.72	384.56	3.62	-53.10
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1)C1=CC=CC=C1	REAL300030878008	0	43	-1.0	-54.94	381.95	3.07	-51.87
CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878009	0	39	-1.0	-54.18	331.81	0.72	-53.46
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C3=CC=CC=C3)O2)C=C1F	REAL300030878010	0	46	-1.0	-55.66	396.95	3.68	-51.98
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C3=CC=CC=C3)O2)=C1	REAL300030878011	0	49	-1.0	-57.48	413.04	4.29	-53.19
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878012	0	51	-1.0	-54.03	417.81	3.85	-50.18
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878013	0	48	-1.0	-54.20	392.38	2.79	-51.41
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1)C1=CC=CC=C1	REAL300030878014	0	43	-1.0	-57.00	383.81	3.41	-53.59
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C3=CC=CC=C3)O2)C(F)=C1	REAL300030878015	0	46	-1.0	-59.16	396.95	3.68	-55.48
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1)C1=CC=CC=C1	REAL300030878016	0	43	-1.0	-61.06	380.85	3.02	-58.04
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878017	0	46	-1.0	-64.76	382.21	0.23	-64.53
CC(C)(C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1)C1=CC=CC=C1	REAL300030878018	0	46	-1.0	-55.38	392.12	2.76	-52.62
CC(C)(C1=NN=C([N-]S(=O)(=O)CCCCF)O1)C1=CC=CC=C1	REAL300030878019	0	42	-1.0	-53.61	359.90	1.64	-51.97
COC(C)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878020	0	43	-1.0	-56.85	363.10	-0.03	-56.88
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878021	0	49	-1.0	-56.73	400.19	4.19	-52.54
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1)C1=CC=CC=C1	REAL300030878022	0	43	-1.0	-55.08	386.96	3.48	-51.60
C#CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878023	0	41	-1.0	-55.44	359.09	2.02	-53.42
C=CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878024	0	43	-1.0	-54.16	366.12	2.06	-52.10
CCC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)OC	REAL300030878025	0	46	-1.0	-58.58	377.63	1.14	-57.44
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878026	0	52	-1.0	-58.89	416.33	2.43	-56.46
CC(C)(C1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1)C1=CC=CC=C1	REAL300030878027	0	47	-1.0	-51.75	397.51	1.56	-50.19
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1)C1=CC=CC=C1	REAL300030878028	0	47	-1.0	-60.37	412.46	4.14	-56.23
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)C1CC1	REAL300030878029	0	47	-1.0	-55.87	392.01	1.53	-54.34
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)C(C)C	REAL300030878030	0	49	-1.0	-58.99	393.32	1.72	-57.27
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1)C1=CC=CC=C1	REAL300030878031	0	43	-1.0	-53.49	386.95	3.49	-50.00
CC(C)(C1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1)C1=CC=CC=C1	REAL300030878032	0	53	-1.0	-54.98	425.14	2.30	-52.68
CC(C)(C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1)C1=CC=CC=C1	REAL300030878033	0	46	-1.0	-57.28	397.29	3.78	-53.50
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)C1CCOC1	REAL300030878034	0	51	-1.0	-53.75	411.81	0.00	-53.75
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)C1CCCC1	REAL300030878035	0	53	-1.0	-55.63	423.83	2.58	-53.05
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878036	0	42	-1.0	-53.22	364.43	1.64	-51.58
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2(F)CC2)O1)C1=CC=CC=C1	REAL300030878037	0	40	-1.0	-58.61	347.24	1.55	-57.06
CC(C)(C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1)C1=CC=CC=C1	REAL300030878038	0	46	-1.0	-54.19	398.13	3.81	-50.38
CC(C)(C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1)C1=CC=CC=C1	REAL300030878039	0	44	-1.0	-52.26	384.71	3.49	-48.77
CCOCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878040	0	43	-1.0	-51.76	365.84	-0.03	-51.79
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2CC2)O1)C1=CC=CC=C1	REAL300030878041	0	40	-1.0	-55.11	341.91	1.50	-53.61
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878042	0	40	-1.0	-52.58	346.87	1.20	-51.38
CC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1)C1CC1	REAL300030878043	0	46	-1.0	-54.50	377.21	2.93	-51.57
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C2=CC=CC=C2)O1	REAL300030878044	0	45	-1.0	-54.03	366.71	2.21	-51.82
CC(C)(C1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1)C1=CC=CC=C1	REAL300030878045	0	40	-1.0	-50.61	349.84	1.85	-48.76
CC(C)(C1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1)C1=CC=CC=C1	REAL300030878046	0	43	-1.0	-54.24	365.20	2.12	-52.12
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CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878063	0	40	-1.0	-61.32	356.09	-0.91	-62.23
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2F)O1)C1=CC2=CC=CC=C2OC1	REAL300030878064	0	40	-1.0	-52.62	365.72	1.63	-50.99
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878065	0	40	-1.0	-50.87	382.05	3.13	-47.74
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3F)O2)C=C1	REAL300030878066	0	44	-1.0	-52.06	394.82	1.93	-50.13
CC1(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3F)O2)CC1(Cl)Cl	REAL300030878067	0	37	-1.0	-48.58	361.80	1.96	-46.62
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2F)O1)C1=CC=CC=C1	REAL300030878068	0	44	-1.0	-51.97	391.31	1.64	-50.33
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878069	0	40	-1.0	-49.87	382.05	3.15	-46.72
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878070	0	40	-1.0	-54.12	370.88	2.66	-51.46
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878071	0	38	-1.0	-49.86	368.63	2.82	-47.04
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878072	0	38	-1.0	-53.11	366.14	2.74	-50.37
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2F)O1)C1=CC2=CC=CC=C2CCC1	REAL300030878073	0	45	-1.0	-54.92	389.62	4.17	-50.75
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878074	0	38	-1.0	-49.60	358.30	2.38	-47.22
O=S(=O)(CC1CC1)[N-]C1=NN=C(CC2=CC=CC=C2F)O1	REAL300030878075	0	34	-1.0	-51.94	315.50	0.38	-51.56
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3F)O2)C1	REAL300030878076	0	46	-1.0	-53.88	390.79	2.75	-51.13
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878077	0	42	-1.0	-48.29	376.41	1.85	-46.44
COCCS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878078	0	38	-1.0	-45.21	342.10	-2.55	-47.76
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O=S(=O)([N-]C1=NN=C(CCOC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2CC1	REAL300030878080	0	46	-1.0	-49.59	398.98	3.08	-46.51
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878081	0	41	-1.0	-46.97	374.74	1.46	-45.51
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878082	0	44	-1.0	-47.81	389.83	2.18	-45.63
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878083	0	41	-1.0	-48.73	374.75	1.47	-47.26
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CCC(CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1)OC	REAL300030878106	0	44	-1.0	-48.93	380.33	-0.82	-49.75
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COC(CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1)C(C)C	REAL300030878111	0	47	-1.0	-49.94	394.71	-0.16	-50.10
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COC(CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1)C1CCOC1	REAL300030878115	0	49	-1.0	-49.54	409.25	-1.80	-51.34
COC(CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1)C1CCCC1	REAL300030878116	0	51	-1.0	-46.60	418.88	0.95	-45.65
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878117	0	40	-1.0	-46.73	362.54	0.08	-46.65
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CCC(C#N)S(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878123	0	38	-1.0	-45.99	344.99	-0.37	-46.36
CC(CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1)C1CC1	REAL300030878124	0	44	-1.0	-47.52	375.32	1.36	-46.16
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CCOC2=CC=CC=C2)O1	REAL300030878125	0	43	-1.0	-47.24	364.82	0.65	-46.59
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CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CCOC3=CC=CC=C3)O2)C1	REAL300030878129	0	50	-1.0	-48.74	415.18	2.31	-46.43
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CCC(C1=NN=C([N-]S(=O)(=O)CCOC)O1)C1=CC=CC=C1	REAL300030878132	0	40	-1.0	-48.32	348.48	-0.76	-49.08
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CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1)C1=CC=CC=C1	REAL300030878138	0	43	-1.0	-54.71	379.63	3.23	-51.48
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CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030878141	0	43	-1.0	-53.18	374.71	3.19	-49.99
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C)O1)C1=CC=CC=C1	REAL300030878142	0	46	-1.0	-52.31	388.66	3.85	-48.46
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1)C1=CC=CC=C1	REAL300030878143	0	43	-1.0	-50.47	386.06	3.30	-47.17
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CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C(F)=C2)O1)C1=CC=CC=C1	REAL300030878145	0	46	-1.0	-51.41	401.05	3.90	-47.51
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)O1)C1=CC=CC=C1	REAL300030878146	0	49	-1.0	-52.98	417.14	4.52	-48.46
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CCC(C1=NN=C([N-]S(=O)(=O)CCCC(C)C)O1)C1=CC=CC=C1	REAL300030878148	0	48	-1.0	-50.75	396.87	3.03	-47.72
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1)C1=CC=CC=C1	REAL300030878149	0	43	-1.0	-52.56	387.90	3.63	-48.93
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C=C2F)O1)C1=CC=CC=C1	REAL300030878150	0	46	-1.0	-54.55	401.06	3.91	-50.64
CCC(C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1)C1=CC=CC=C1	REAL300030878151	0	43	-1.0	-56.56	384.95	3.26	-53.30
CCC(C1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1)C1=CC=CC=C1	REAL300030878152	0	46	-1.0	-61.28	386.71	0.47	-60.81
CCC(C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1)C1=CC=CC=C1	REAL300030878153	0	46	-1.0	-51.17	396.22	2.99	-48.18
CCC(C1=NN=C([N-]S(=O)(=O)CCCCF)O1)C1=CC=CC=C1	REAL300030878154	0	42	-1.0	-50.15	364.39	1.88	-48.27
CCC(C1=NN=C([N-]S(=O)(=O)CC(C)OC)O1)C1=CC=CC=C1	REAL300030878155	0	43	-1.0	-53.16	367.59	0.21	-52.95
CCC(C1=NN=C([N-]S(=O)(=O)CC2=C(C)C=CC=C2C)O1)C1=CC=CC=C1	REAL300030878156	0	49	-1.0	-52.37	404.46	4.42	-47.95
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1)C1=CC=CC=C1	REAL300030878157	0	43	-1.0	-50.75	391.05	3.70	-47.05
C#CCCCS(=O)(=O)[N-]C1=NN=C(C(CC)C2=CC=CC=C2)O1	REAL300030878158	0	41	-1.0	-52.05	363.59	2.26	-49.79
C=CCCCS(=O)(=O)[N-]C1=NN=C(C(CC)C2=CC=CC=C2)O1	REAL300030878159	0	43	-1.0	-50.59	370.61	2.30	-48.29
CCC(CS(=O)(=O)[N-]C1=NN=C(C(CC)C2=CC=CC=C2)O1)OC	REAL300030878160	0	46	-1.0	-52.37	386.71	0.98	-51.39
CCC(C1=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O1)C1=CC=CC=C1	REAL300030878161	0	52	-1.0	-55.68	422.07	2.71	-52.97
CCC(C1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1)C1=CC=CC=C1	REAL300030878162	0	47	-1.0	-48.33	402.00	1.78	-46.55
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1)C1=CC=CC=C1	REAL300030878163	0	47	-1.0	-56.02	416.57	4.38	-51.64
CCC(C1=NN=C([N-]S(=O)(=O)CC(OC)C2CC2)O1)C1=CC=CC=C1	REAL300030878164	0	47	-1.0	-51.61	392.80	1.82	-49.79
CCC(C1=NN=C([N-]S(=O)(=O)CC(OC)C(C)C)O1)C1=CC=CC=C1	REAL300030878165	0	49	-1.0	-53.32	401.09	1.65	-51.67
CCC(C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1)C1=CC=CC=C1	REAL300030878166	0	43	-1.0	-49.13	391.06	3.72	-45.41
CCC(C1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1)C1=CC=CC=C1	REAL300030878167	0	53	-1.0	-51.47	429.63	2.54	-48.93
CCC(C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1)C1=CC=CC=C1	REAL300030878168	0	46	-1.0	-52.72	401.39	4.01	-48.71
CCC(C1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOC2)O1)C1=CC=CC=C1	REAL300030878169	0	51	-1.0	-51.89	415.24	-0.00	-51.89
CCC(C1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCC2)O1)C1=CC=CC=C1	REAL300030878170	0	53	-1.0	-49.90	425.26	2.75	-47.15
CCC(C1=NN=C([N-]S(=O)(=O)CCC(C)(F)F)O1)C1=CC=CC=C1	REAL300030878171	0	42	-1.0	-49.72	368.92	1.88	-47.84
CCC(C1=NN=C([N-]S(=O)(=O)CC2(F)CC2)O1)C1=CC=CC=C1	REAL300030878172	0	40	-1.0	-55.01	351.73	1.78	-53.23
CCC(C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1)C1=CC=CC=C1	REAL300030878173	0	46	-1.0	-49.90	402.23	4.04	-45.86
CCC(C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1)C1=CC=CC=C1	REAL300030878174	0	44	-1.0	-48.02	388.81	3.72	-44.30
CCOCCS(=O)(=O)[N-]C1=NN=C(C(CC)C2=CC=CC=C2)O1	REAL300030878175	0	43	-1.0	-48.34	370.33	0.21	-48.13
CCC(C1=NN=C([N-]S(=O)(=O)CC2CC2)O1)C1=CC=CC=C1	REAL300030878176	0	40	-1.0	-51.57	346.39	1.73	-49.84
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C(CC)C2=CC=CC=C2)O1	REAL300030878177	0	40	-1.0	-48.85	351.37	1.44	-47.41
CCC(C1=NN=C([N-]S(=O)(=O)CC(C)C2CC2)O1)C1=CC=CC=C1	REAL300030878178	0	46	-1.0	-50.08	381.30	3.16	-46.92
CCC(C1=NN=C([N-]S(=O)(=O)CC(C)(C)CF)O1)C1=CC=CC=C1	REAL300030878179	0	45	-1.0	-50.60	371.20	2.45	-48.15
CCC(C1=NN=C([N-]S(=O)(=O)C2(C(F)F)CC2)O1)C1=CC=CC=C1	REAL300030878180	0	40	-1.0	-46.33	353.93	2.08	-44.25
CCC(C1=NN=C([N-]S(=O)(=O)CC2CC(F)C2)O1)C1=CC=CC=C1	REAL300030878181	0	43	-1.0	-50.00	369.29	2.35	-47.65
CCC(C1=NN=C([N-]S(=O)(=O)CC2(C)CC(C)C2)O1)C1=CC=CC=C1	REAL300030878182	0	49	-1.0	-52.15	397.43	3.46	-48.69
CCC(C1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1)C1=CC=CC=C1	REAL300030878183	0	52	-1.0	-51.23	421.17	4.10	-47.13
CCC(C1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1)C1=CC=CC=C1	REAL300030878184	0	45	-1.0	-54.43	397.53	0.19	-54.24
CCOCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030878185	0	35	-1.0	-50.32	320.56	-1.50	-51.82
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030878186	0	37	-1.0	-50.85	351.22	-0.96	-51.81
CCOCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030878187	0	39	-1.0	-51.97	343.13	-0.27	-52.24
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030878188	0	34	-1.0	-49.20	318.89	-1.89	-51.09
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030878189	0	37	-1.0	-50.08	333.98	-1.17	-51.25
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030878190	0	34	-1.0	-50.90	318.89	-1.88	-52.78
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030878191	0	34	-1.0	-54.66	317.79	-1.92	-56.58
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C)=C2)O1	REAL300030878192	0	37	-1.0	-52.38	333.89	-1.29	-53.67
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878193	0	39	-1.0	-60.04	353.48	-0.77	-60.81
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878194	0	36	-1.0	-60.68	330.27	-0.87	-61.55
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030878195	0	34	-1.0	-48.36	344.40	-0.99	-49.35
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C)O1	REAL300030878196	0	37	-1.0	-52.11	326.82	-1.30	-53.41
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030878197	0	34	-1.0	-50.30	324.21	-1.85	-52.15
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(=O)OC)=C2)O1	REAL300030878198	0	40	-1.0	-56.03	367.30	-1.29	-57.32
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030878199	0	37	-1.0	-53.22	337.12	-0.86	-54.08
CCOCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030878200	0	40	-1.0	-51.97	350.70	-1.24	-53.21
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030878201	0	38	-1.0	-48.98	358.48	-2.16	-51.14
CCOCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030878202	0	34	-1.0	-52.57	339.54	-1.07	-53.64
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030878203	0	34	-1.0	-48.49	335.08	-1.39	-49.88
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C(F)=C2)O1	REAL300030878204	0	37	-1.0	-51.39	339.21	-1.25	-52.64
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)O1	REAL300030878205	0	40	-1.0	-52.77	355.30	-0.63	-53.40
CCCCCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030878206	0	42	-1.0	-49.41	360.07	-1.08	-50.49
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030878207	0	34	-1.0	-47.90	345.95	-0.94	-48.84
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OC)C=C2)O1	REAL300030878208	0	40	-1.0	-51.43	367.29	-1.29	-52.72
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030878209	0	34	-1.0	-50.18	339.10	-1.30	-51.48
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030878210	0	34	-1.0	-52.51	326.03	-1.52	-54.03
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030878211	0	34	-1.0	-51.46	334.53	-1.40	-52.86
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030878212	0	34	-1.0	-48.43	335.08	-1.40	-49.83
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030878213	0	34	-1.0	-49.00	333.78	-1.33	-50.33
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C=C2F)O1	REAL300030878214	0	37	-1.0	-54.20	339.21	-1.25	-55.45
CCOCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030878215	0	34	-1.0	-56.28	323.11	-1.90	-58.18
CCOCC1=NN=C([N-]S(=O)(=O)C(C)C(=O)N(C)C)O1	REAL300030878216	0	37	-1.0	-60.57	325.28	-4.71	-65.28
CCOCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030878217	0	37	-1.0	-51.01	334.38	-2.16	-53.17
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030878218	0	34	-1.0	-52.01	329.27	-1.40	-53.41
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030878219	0	37	-1.0	-49.50	350.72	-0.66	-50.16
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(OC)C=C2)O1	REAL300030878220	0	41	-1.0	-50.64	363.49	-1.87	-52.51
CCOCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030878221	0	34	-1.0	-54.55	331.30	-1.47	-56.02
CCOCC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030878222	0	34	-1.0	-47.03	330.46	-1.84	-48.87
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OCC)C=C2)O1	REAL300030878223	0	43	-1.0	-51.21	389.15	-0.36	-51.57
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030878224	0	34	-1.0	-48.35	339.50	-1.29	-49.64
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030878225	0	40	-1.0	-62.87	373.18	-4.44	-67.31
CCOCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC)C=C3CC2)O1	REAL300030878226	0	43	-1.0	-51.69	372.58	-0.97	-52.66
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030878227	0	37	-1.0	-52.21	344.67	-1.08	-53.29
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=CC=C2)O1	REAL300030878228	0	41	-1.0	-58.24	352.81	-1.43	-59.67
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030878229	0	37	-1.0	-51.30	350.17	-0.73	-52.03
CCOCC1=NN=C([N-]S(=O)(=O)CC2=C(C)C=CC=C2C)O1	REAL300030878230	0	40	-1.0	-52.15	342.62	-0.73	-52.88
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030878231	0	34	-1.0	-50.56	329.21	-1.44	-52.00
CCOCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=CC=C2)OC)O1	REAL300030878232	0	44	-1.0	-53.07	378.03	-1.28	-54.35
CCOCC1=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O1	REAL300030878233	0	43	-1.0	-54.18	358.59	-2.48	-56.66
CCOCC1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030878234	0	38	-1.0	-47.45	339.77	-3.37	-50.82
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030878235	0	37	-1.0	-48.38	350.71	-0.65	-49.03
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030878236	0	38	-1.0	-55.97	354.73	-0.78	-56.75
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CC2)O1	REAL300030878237	0	38	-1.0	-51.36	330.96	-3.33	-54.69
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOCC2)O1	REAL300030878238	0	45	-1.0	-52.95	371.21	-4.06	-57.01
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Br)=C2C)O1	REAL300030878239	0	37	-1.0	-50.14	346.36	-0.87	-51.01
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C(C)C)O1	REAL300030878240	0	40	-1.0	-52.24	338.87	-3.53	-55.77
CCOCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030878241	0	31	-1.0	-47.26	334.91	-1.84	-49.10
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030878242	0	34	-1.0	-49.05	329.21	-1.43	-50.48
CCOCC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030878243	0	44	-1.0	-50.48	367.40	-2.62	-53.10
CCOCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030878244	0	37	-1.0	-52.39	339.55	-1.14	-53.53
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOC2)O1	REAL300030878245	0	42	-1.0	-51.78	353.40	-5.16	-56.94
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030878246	0	34	-1.0	-49.37	335.59	-1.31	-50.68
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030878247	0	34	-1.0	-49.92	332.37	-1.43	-51.35
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=C(F)C=C2)O1	REAL300030878248	0	41	-1.0	-50.52	370.53	-1.56	-52.08
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCC2)O1	REAL300030878249	0	44	-1.0	-48.83	363.02	-2.40	-51.23
CCOCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCCC2)O1	REAL300030878250	0	47	-1.0	-49.22	379.61	-1.85	-51.07
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC=C2Br)O1	REAL300030878251	0	37	-1.0	-51.89	350.61	-0.72	-52.61
CCOCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=C(F)C=C2)OC)O1	REAL300030878252	0	44	-1.0	-53.78	386.14	-0.71	-54.49
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030878253	0	34	-1.0	-48.53	332.38	-1.44	-49.97
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030878254	0	50	-1.0	-51.43	414.33	1.85	-49.58
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2OC)O1	REAL300030878255	0	38	-1.0	-54.16	347.06	-2.53	-56.69
CCOCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030878256	0	35	-1.0	-48.34	337.29	-0.98	-49.32
CCOCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030878257	0	34	-1.0	-51.73	335.00	-1.36	-53.09
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COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2Cl)O1)C1CCCC1	REAL300030878312	0	47	-1.0	-51.10	406.21	1.84	-49.26
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2Cl)O1	REAL300030878313	0	36	-1.0	-49.01	346.81	0.91	-48.10
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CCOCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2Cl)O1	REAL300030878317	0	37	-1.0	-47.49	348.22	-0.76	-48.25
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CC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2Cl)O1)C1CC1	REAL300030878320	0	40	-1.0	-49.89	359.58	2.19	-47.70
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2Cl)O1	REAL300030878321	0	39	-1.0	-49.41	349.09	1.47	-47.94
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CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3Cl)O2)C1	REAL300030878325	0	46	-1.0	-51.85	397.57	3.29	-48.56
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CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C=C1F	REAL300030878347	0	43	-1.0	-50.61	367.63	2.01	-48.60
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COC(C)CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878363	0	40	-1.0	-51.71	333.32	-1.48	-53.19
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878364	0	40	-1.0	-53.91	359.61	1.77	-52.14
CC1(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)CC1(Cl)Cl	REAL300030878365	0	40	-1.0	-46.33	358.88	1.42	-44.91
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C=C1	REAL300030878366	0	49	-1.0	-50.51	417.57	2.89	-47.62
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)=C1	REAL300030878367	0	46	-1.0	-62.35	401.60	-1.19	-63.54
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CCCCC4)O3)CCC2=C1	REAL300030878368	0	49	-1.0	-51.06	401.00	2.28	-48.78
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878369	0	43	-1.0	-51.52	373.09	2.17	-49.35
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1=CC=CC=C1	REAL300030878370	0	47	-1.0	-51.64	392.55	1.62	-50.02
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878371	0	46	-1.0	-51.50	371.04	2.52	-48.98
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878372	0	40	-1.0	-49.93	357.64	1.80	-48.13
CCC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)OC	REAL300030878373	0	43	-1.0	-50.60	352.90	-0.91	-51.51
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878374	0	50	-1.0	-52.41	406.45	1.98	-50.43
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878375	0	49	-1.0	-53.92	388.26	0.80	-53.12
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878376	0	44	-1.0	-46.70	368.20	-0.12	-46.82
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878377	0	43	-1.0	-47.70	379.13	2.60	-45.10
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C=C1	REAL300030878378	0	44	-1.0	-55.34	383.15	2.48	-52.86
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CC1	REAL300030878379	0	44	-1.0	-51.22	360.58	-0.08	-51.30
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CCOCC1	REAL300030878380	0	51	-1.0	-52.37	399.62	-0.81	-53.18
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C(C)C	REAL300030878381	0	46	-1.0	-51.36	367.69	-0.48	-51.84
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878382	0	37	-1.0	-46.52	363.32	1.40	-45.12
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878383	0	40	-1.0	-48.39	357.63	1.81	-46.58
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878384	0	50	-1.0	-49.81	395.82	0.64	-49.17
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878385	0	43	-1.0	-51.90	367.96	2.11	-49.79
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CCOC1	REAL300030878386	0	48	-1.0	-51.09	381.82	-1.90	-52.99
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878387	0	40	-1.0	-49.26	360.78	1.82	-47.44
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1=CC=C(F)C=C1	REAL300030878388	0	47	-1.0	-49.82	398.96	1.69	-48.13
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CCCC1	REAL300030878389	0	50	-1.0	-48.13	391.44	0.86	-47.27
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CCCCC1	REAL300030878390	0	53	-1.0	-48.59	408.04	1.39	-47.20
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878391	0	50	-1.0	-53.06	414.56	2.55	-50.51
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878392	0	40	-1.0	-47.88	360.79	1.82	-46.06
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878393	0	44	-1.0	-53.57	375.49	0.72	-52.85
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878394	0	41	-1.0	-47.63	365.71	2.28	-45.35
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878395	0	47	-1.0	-54.12	399.26	2.50	-51.62
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878396	0	41	-1.0	-50.79	363.22	2.18	-48.61
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878397	0	39	-1.0	-48.15	335.10	-0.02	-48.17
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878398	0	37	-1.0	-53.22	317.91	-0.12	-53.34
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878399	0	43	-1.0	-49.18	368.81	2.15	-47.03
O=S(=O)([N-]C1=NN=C(C2CCCCC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030878400	0	48	-1.0	-52.71	385.74	3.65	-49.06
O=S(=O)([N-]C1=NN=C(C2CCCCC2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030878401	0	43	-1.0	-46.80	379.51	1.62	-45.18
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878402	0	41	-1.0	-47.25	355.39	1.83	-45.42
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C=C1	REAL300030878403	0	48	-1.0	-49.69	394.70	1.69	-48.00
CCOCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878404	0	40	-1.0	-46.68	336.52	-1.69	-48.37
CC(CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1)C1CC1	REAL300030878405	0	43	-1.0	-49.25	347.89	1.26	-47.99
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878406	0	42	-1.0	-48.93	337.38	0.55	-48.38
O=S(=O)([N-]C1=NN=C(C2CCCCC2)O1)C1(C(F)F)CC1	REAL300030878407	0	37	-1.0	-49.73	317.46	0.51	-49.22
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878408	0	40	-1.0	-49.19	335.86	0.45	-48.74
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C1	REAL300030878409	0	46	-1.0	-50.55	363.62	1.56	-48.99
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCCC3)O2)C1	REAL300030878410	0	49	-1.0	-50.49	387.75	2.20	-48.29
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030878411	0	42	-1.0	-53.65	364.09	-1.71	-55.36
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2)O1	REAL300030878412	0	37	-1.0	-50.82	326.89	0.39	-50.43
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030878413	0	39	-1.0	-51.10	357.54	0.93	-50.17
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030878414	0	45	-1.0	-53.10	388.70	1.20	-51.90
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030878415	0	41	-1.0	-52.31	349.46	1.62	-50.69
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030878416	0	36	-1.0	-49.37	325.22	-0.00	-49.37
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL300030878417	0	39	-1.0	-50.36	340.30	0.72	-49.64
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030878418	0	36	-1.0	-51.15	325.22	0.00	-51.15
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030878419	0	36	-1.0	-54.85	324.13	-0.03	-54.88
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)=C1	REAL300030878420	0	39	-1.0	-52.66	340.21	0.60	-52.06
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878421	0	41	-1.0	-60.34	359.86	1.11	-59.23
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878422	0	38	-1.0	-59.76	339.51	1.11	-58.65
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030878423	0	36	-1.0	-48.55	350.73	0.90	-47.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878424	0	39	-1.0	-52.38	333.15	0.59	-51.79
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030878425	0	36	-1.0	-50.64	330.55	0.04	-50.60
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)=C1	REAL300030878426	0	42	-1.0	-56.49	373.62	0.59	-55.90
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030878427	0	39	-1.0	-53.57	343.44	1.02	-52.55
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030878428	0	42	-1.0	-52.38	357.02	0.65	-51.73
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030878429	0	40	-1.0	-49.26	364.81	-0.27	-49.53
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030878430	0	36	-1.0	-52.80	345.86	0.82	-51.98
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030878431	0	36	-1.0	-48.72	341.41	0.51	-48.21
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C=C1F	REAL300030878432	0	39	-1.0	-51.59	345.53	0.65	-50.94
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)=C1	REAL300030878433	0	42	-1.0	-53.12	361.63	1.26	-51.86
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878434	0	44	-1.0	-49.77	366.39	0.81	-48.96
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030878435	0	36	-1.0	-48.04	352.28	0.95	-47.09
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C=C1	REAL300030878436	0	42	-1.0	-51.70	373.62	0.60	-51.10
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030878437	0	36	-1.0	-50.57	345.43	0.59	-49.98
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030878438	0	36	-1.0	-52.72	332.21	0.38	-52.34
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030878439	0	36	-1.0	-51.75	340.85	0.48	-51.27
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030878440	0	36	-1.0	-48.69	341.41	0.50	-48.19
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030878441	0	36	-1.0	-49.18	340.10	0.56	-48.62
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C(F)=C1	REAL300030878442	0	39	-1.0	-54.67	345.53	0.65	-54.02
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030878443	0	36	-1.0	-56.68	329.43	-0.01	-56.69
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878444	0	39	-1.0	-60.52	331.08	-2.81	-63.33
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030878445	0	39	-1.0	-51.22	340.67	-0.27	-51.49
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030878446	0	36	-1.0	-52.21	335.42	0.51	-51.70
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030878447	0	39	-1.0	-49.75	357.04	1.23	-48.52
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C=C1	REAL300030878448	0	43	-1.0	-50.86	369.82	0.02	-50.84
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030878449	0	36	-1.0	-54.76	337.62	0.42	-54.34
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030878450	0	36	-1.0	-47.23	336.79	0.05	-47.18
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C=C1	REAL300030878451	0	45	-1.0	-51.45	395.48	1.53	-49.92
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030878452	0	36	-1.0	-48.59	345.82	0.60	-47.99
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030878453	0	42	-1.0	-63.34	379.50	-2.55	-65.89
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C(C)(C)C)O3)CCC2=C1	REAL300030878454	0	45	-1.0	-52.07	378.91	0.92	-51.15
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030878455	0	39	-1.0	-52.44	350.99	0.81	-51.63
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1=CC=CC=C1	REAL300030878456	0	43	-1.0	-50.72	366.30	-0.28	-51.00
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030878457	0	39	-1.0	-51.69	356.50	1.16	-50.53
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878458	0	42	-1.0	-52.38	348.77	1.16	-51.22
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030878459	0	36	-1.0	-50.82	335.54	0.45	-50.37
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878460	0	46	-1.0	-53.45	384.37	0.61	-52.84
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878461	0	45	-1.0	-52.48	367.18	-0.93	-53.41
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030878462	0	40	-1.0	-47.65	346.10	-1.47	-49.12
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030878463	0	39	-1.0	-48.68	357.04	1.24	-47.44
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030878464	0	40	-1.0	-56.27	361.05	1.11	-55.16
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CC1	REAL300030878465	0	40	-1.0	-51.52	336.87	-1.32	-52.84
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CCOCC1	REAL300030878466	0	47	-1.0	-53.16	377.53	-2.17	-55.33
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878467	0	39	-1.0	-50.36	352.68	1.02	-49.34
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C(C)C	REAL300030878468	0	42	-1.0	-54.63	341.90	-1.31	-55.94
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030878469	0	33	-1.0	-47.42	341.23	0.04	-47.38
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030878470	0	36	-1.0	-49.33	335.54	0.46	-48.87
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030878471	0	46	-1.0	-50.81	373.73	-0.73	-51.54
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030878472	0	39	-1.0	-52.93	345.87	0.75	-52.18
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CCOC1	REAL300030878473	0	44	-1.0	-49.61	360.39	-3.04	-52.65
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030878474	0	36	-1.0	-49.51	341.92	0.57	-48.94
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030878475	0	36	-1.0	-50.11	338.68	0.45	-49.66
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1=CC=C(F)C=C1	REAL300030878476	0	43	-1.0	-50.81	376.87	0.33	-50.48
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CCCC1	REAL300030878477	0	46	-1.0	-49.06	369.35	-0.51	-49.57
COC(CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CCCCC1	REAL300030878478	0	49	-1.0	-49.52	385.95	0.03	-49.49
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)=C1	REAL300030878479	0	39	-1.0	-52.26	356.94	1.17	-51.09
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878480	0	46	-1.0	-54.15	392.46	1.18	-52.97
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030878481	0	36	-1.0	-48.77	338.60	0.45	-48.32
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030878482	0	52	-1.0	-51.83	420.67	3.75	-48.08
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878483	0	40	-1.0	-54.49	353.39	-0.64	-55.13
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030878484	0	37	-1.0	-48.64	343.61	0.91	-47.73
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030878485	0	36	-1.0	-51.79	341.32	0.53	-51.26
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030878486	0	43	-1.0	-55.07	377.17	1.14	-53.93
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030878487	0	39	-1.0	-49.25	354.45	1.20	-48.05
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030878488	0	37	-1.0	-51.82	341.13	0.82	-51.00
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030878489	0	39	-1.0	-50.11	346.72	0.78	-49.33
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030878490	0	39	-1.0	-45.74	363.22	0.35	-45.39
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030878491	0	44	-1.0	-53.62	363.65	2.30	-51.32
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030878492	0	39	-1.0	-47.81	357.41	0.25	-47.56
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030878493	0	37	-1.0	-51.62	345.14	0.91	-50.71
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030878494	0	37	-1.0	-48.27	333.29	0.46	-47.81
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030878495	0	37	-1.0	-48.57	348.18	1.01	-47.56
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030878496	0	37	-1.0	-47.77	348.18	1.02	-46.75
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C=C1	REAL300030878497	0	44	-1.0	-50.69	372.61	0.32	-50.37
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030878498	0	36	-1.0	-48.22	341.84	0.56	-47.66
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C(C)(C)C)O3)=C2)C=C1	REAL300030878499	0	45	-1.0	-52.60	395.18	1.75	-50.85
CC(C)(C)C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030878500	0	37	-1.0	-47.85	357.84	1.33	-46.52
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030878501	0	42	-1.0	-51.32	341.52	0.20	-51.12
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030878502	0	45	-1.0	-51.47	365.66	0.84	-50.63
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030878503	0	38	-1.0	-54.60	342.00	-3.07	-57.67
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878504	0	38	-1.0	-50.01	346.44	2.26	-47.75
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878505	0	40	-1.0	-50.44	377.09	2.79	-47.65
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CCCCC1	REAL300030878506	0	40	-1.0	-50.76	339.89	1.50	-49.26
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2CC1	REAL300030878507	0	42	-1.0	-51.61	369.01	3.49	-48.12
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878508	0	37	-1.0	-48.61	344.77	1.86	-46.75
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878509	0	40	-1.0	-49.58	359.85	2.59	-46.99
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878510	0	37	-1.0	-50.49	344.77	1.86	-48.63
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878511	0	37	-1.0	-54.06	343.67	1.83	-52.23
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)=C1	REAL300030878512	0	40	-1.0	-51.92	359.77	2.46	-49.46
O=S(=O)(CCC1CC1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878513	0	37	-1.0	-48.98	331.57	1.12	-47.86
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878514	0	42	-1.0	-59.46	379.41	2.98	-56.48
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878515	0	37	-1.0	-51.55	338.36	1.80	-49.75
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878516	0	39	-1.0	-60.49	356.16	2.90	-57.59
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878517	0	37	-1.0	-47.83	370.28	2.76	-45.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878518	0	40	-1.0	-51.65	352.70	2.45	-49.20
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878519	0	37	-1.0	-49.93	350.09	1.90	-48.03
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)=C1	REAL300030878520	0	43	-1.0	-55.64	393.18	2.45	-53.19
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878521	0	40	-1.0	-52.85	362.99	2.89	-49.96
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030878522	0	43	-1.0	-51.59	376.58	2.52	-49.07
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878523	0	37	-1.0	-52.09	365.41	2.69	-49.40
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878524	0	37	-1.0	-48.02	360.96	2.37	-45.65
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)C=C1F	REAL300030878525	0	40	-1.0	-50.83	365.09	2.52	-48.31
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)=CC(C)=C1	REAL300030878526	0	43	-1.0	-52.35	381.18	3.12	-49.23
CCCCCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878527	0	45	-1.0	-48.86	385.94	2.68	-46.18
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878528	0	42	-1.0	-49.18	360.51	1.63	-47.55
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878529	0	37	-1.0	-47.40	371.83	2.81	-44.59
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)C=C1	REAL300030878530	0	43	-1.0	-50.94	393.17	2.46	-48.48
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878531	0	37	-1.0	-51.96	351.95	2.24	-49.72
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CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)C(F)=C1	REAL300030878534	0	40	-1.0	-53.90	365.09	2.51	-51.39
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878535	0	37	-1.0	-55.86	348.98	1.86	-54.00
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878536	0	40	-1.0	-59.99	350.76	-0.95	-60.94
O=S(=O)([N-]C1=NN=C(CC2=CC=CC=C2)O1)C1=CC2=CC=CC=C2OC1	REAL300030878537	0	40	-1.0	-50.60	360.26	1.59	-49.01
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878538	0	40	-1.0	-48.92	376.59	3.10	-45.82
O=S(=O)(CCCCF)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878539	0	36	-1.0	-48.73	328.04	0.48	-48.25
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)C=C1	REAL300030878540	0	44	-1.0	-50.04	389.37	1.89	-48.15
COC(C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878541	0	37	-1.0	-51.84	330.78	-0.97	-52.81
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878542	0	37	-1.0	-54.03	357.07	2.27	-51.76
CC1(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)CC1(Cl)Cl	REAL300030878543	0	37	-1.0	-46.60	356.34	1.91	-44.69
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(CC4=CC=CC=C4)O3)CCC2=C1	REAL300030878544	0	46	-1.0	-51.23	398.46	2.78	-48.45
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878545	0	40	-1.0	-51.66	370.54	2.67	-48.99
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300030878546	0	44	-1.0	-51.76	389.99	2.12	-49.64
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878547	0	43	-1.0	-51.71	368.51	3.04	-48.67
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878548	0	37	-1.0	-50.10	355.09	2.31	-47.79
C#CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878549	0	35	-1.0	-50.57	327.23	0.86	-49.71
C=CCCCS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878550	0	37	-1.0	-49.11	334.26	0.90	-48.21
CCC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)OC	REAL300030878551	0	40	-1.0	-53.42	345.77	-0.03	-53.45
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878552	0	47	-1.0	-52.50	403.92	2.48	-50.02
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878553	0	46	-1.0	-54.01	385.71	1.30	-52.71
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878554	0	41	-1.0	-46.94	365.65	0.40	-46.54
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878555	0	40	-1.0	-47.83	376.59	3.11	-44.72
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(CC3=CC=CC=C3)O2)C=C1	REAL300030878556	0	41	-1.0	-55.48	380.61	2.97	-52.51
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CC1	REAL300030878557	0	41	-1.0	-50.96	356.83	0.43	-50.53
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CCOCC1	REAL300030878558	0	48	-1.0	-52.46	397.08	-0.31	-52.77
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C(C)C	REAL300030878559	0	43	-1.0	-51.74	364.75	0.23	-51.51
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878560	0	37	-1.0	-48.62	355.09	2.32	-46.30
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878561	0	47	-1.0	-49.95	393.28	1.14	-48.81
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878562	0	40	-1.0	-52.06	365.43	2.61	-49.45
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CCOC1	REAL300030878563	0	45	-1.0	-48.94	379.94	-1.17	-50.11
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878564	0	37	-1.0	-49.47	358.24	2.32	-47.15
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1=CC=C(F)C=C1	REAL300030878565	0	44	-1.0	-50.02	396.42	2.20	-47.82
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CCCC1	REAL300030878566	0	47	-1.0	-48.34	388.90	1.36	-46.98
COC(CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1)C1CCCCC1	REAL300030878567	0	50	-1.0	-48.80	405.50	1.89	-46.91
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878568	0	37	-1.0	-48.10	358.25	2.31	-45.79
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(CC2=CC=CC=C2)O1	REAL300030878569	0	41	-1.0	-53.75	372.94	1.23	-52.52
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CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030878678	0	34	-1.0	-55.29	312.14	0.51	-54.78
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)=C1	REAL300030878679	0	37	-1.0	-53.10	328.25	1.14	-51.96
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878680	0	39	-1.0	-60.67	347.84	1.66	-59.01
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030878681	0	36	-1.0	-61.77	324.64	1.56	-60.21
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030878682	0	34	-1.0	-48.94	338.77	1.45	-47.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878683	0	37	-1.0	-52.89	321.17	1.12	-51.77
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030878684	0	34	-1.0	-51.10	318.58	0.57	-50.53
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)=C1	REAL300030878685	0	40	-1.0	-56.83	361.66	1.13	-55.70
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030878686	0	37	-1.0	-53.96	331.48	1.56	-52.40
CC1CC1C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030878687	0	40	-1.0	-52.92	344.10	1.22	-51.70
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030878688	0	38	-1.0	-49.58	352.84	0.26	-49.32
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030878689	0	34	-1.0	-53.25	333.89	1.36	-51.89
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030878690	0	34	-1.0	-49.09	329.45	1.05	-48.04
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C=C1F	REAL300030878691	0	37	-1.0	-51.92	333.57	1.19	-50.73
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)=C1	REAL300030878692	0	40	-1.0	-53.49	349.66	1.79	-51.70
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878693	0	42	-1.0	-50.07	354.43	1.35	-48.72
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030878694	0	34	-1.0	-48.45	340.31	1.49	-46.96
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C=C1	REAL300030878695	0	40	-1.0	-52.04	361.66	1.14	-50.90
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030878696	0	34	-1.0	-51.00	333.47	1.14	-49.86
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030878697	0	34	-1.0	-53.18	320.42	0.92	-52.26
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030878698	0	34	-1.0	-52.18	328.89	1.02	-51.16
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030878699	0	34	-1.0	-49.06	329.45	1.04	-48.02
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030878700	0	34	-1.0	-49.59	328.13	1.09	-48.50
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C(F)=C1	REAL300030878701	0	37	-1.0	-55.10	333.56	1.19	-53.91
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030878702	0	34	-1.0	-57.14	317.46	0.52	-56.62
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878703	0	37	-1.0	-60.89	319.12	-2.28	-63.17
CC1CC1C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030878704	0	37	-1.0	-51.67	328.71	0.26	-51.41
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030878705	0	34	-1.0	-52.64	323.65	1.04	-51.60
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030878706	0	37	-1.0	-50.11	345.07	1.76	-48.35
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C=C1	REAL300030878707	0	41	-1.0	-51.24	357.85	0.55	-50.69
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030878708	0	34	-1.0	-55.21	325.73	0.95	-54.26
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030878709	0	34	-1.0	-47.62	324.82	0.59	-47.03
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C=C1	REAL300030878710	0	43	-1.0	-51.80	383.52	2.06	-49.74
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030878711	0	34	-1.0	-48.95	333.86	1.15	-47.80
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030878712	0	40	-1.0	-63.72	367.54	-2.02	-65.74
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CC4C)O3)CCC2=C1	REAL300030878713	0	43	-1.0	-52.39	366.93	1.46	-50.93
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030878714	0	37	-1.0	-52.83	339.02	1.34	-51.49
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1=CC=CC=C1	REAL300030878715	0	41	-1.0	-51.11	354.34	0.26	-50.85
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030878716	0	37	-1.0	-52.15	344.53	1.69	-50.46
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878717	0	40	-1.0	-52.83	336.80	1.71	-51.12
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030878718	0	34	-1.0	-51.27	323.58	0.99	-50.28
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878719	0	44	-1.0	-53.75	372.40	1.15	-52.60
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878720	0	43	-1.0	-52.93	355.21	-0.39	-53.32
CC1CC1C1=NN=C([N-]S(=O)(=O)CCOCC2CC2)O1	REAL300030878721	0	38	-1.0	-48.05	334.14	-0.93	-48.98
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030878722	0	37	-1.0	-48.98	345.08	1.78	-47.20
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030878723	0	38	-1.0	-56.66	349.09	1.64	-55.02
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1CC1	REAL300030878724	0	38	-1.0	-51.88	328.62	-0.97	-52.85
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1CCOCC1	REAL300030878725	0	45	-1.0	-53.68	365.56	-1.63	-55.31
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878726	0	37	-1.0	-50.82	340.73	1.57	-49.25
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C(C)C	REAL300030878727	0	40	-1.0	-48.64	332.35	-1.30	-49.94
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030878728	0	31	-1.0	-47.84	329.26	0.58	-47.26
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030878729	0	34	-1.0	-49.73	323.57	0.99	-48.74
CC1CC1C1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030878730	0	44	-1.0	-51.15	361.76	-0.20	-51.35
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030878731	0	37	-1.0	-53.25	333.90	1.28	-51.97
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1CCOC1	REAL300030878732	0	42	-1.0	-52.43	347.76	-2.72	-55.15
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030878733	0	34	-1.0	-49.97	329.95	1.11	-48.86
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030878734	0	34	-1.0	-50.59	326.72	0.99	-49.60
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1=CC=C(F)C=C1	REAL300030878735	0	41	-1.0	-51.23	364.91	0.86	-50.37
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1CCCC1	REAL300030878736	0	44	-1.0	-49.47	357.39	0.04	-49.43
COC(CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1)C1CCCCC1	REAL300030878737	0	47	-1.0	-49.87	373.98	0.56	-49.31
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)=C1	REAL300030878738	0	37	-1.0	-52.64	344.97	1.70	-50.94
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878739	0	44	-1.0	-54.42	380.49	1.72	-52.70
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030878740	0	34	-1.0	-49.23	326.64	0.98	-48.25
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030878741	0	50	-1.0	-52.18	408.70	4.29	-47.89
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878742	0	38	-1.0	-54.90	341.42	-0.10	-55.00
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030878743	0	35	-1.0	-48.95	331.65	1.46	-47.49
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030878744	0	34	-1.0	-52.19	329.37	1.07	-51.12
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030878745	0	41	-1.0	-55.38	365.20	1.67	-53.71
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CC2C)O1	REAL300030878746	0	37	-1.0	-49.63	342.47	1.74	-47.89
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030878747	0	35	-1.0	-52.23	329.16	1.36	-50.87
CC1CC1C1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030878748	0	37	-1.0	-50.48	334.75	1.32	-49.16
CC1CC1C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030878749	0	37	-1.0	-46.12	351.24	0.89	-45.23
CC1CC1C1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030878750	0	42	-1.0	-53.97	352.63	2.81	-51.16
CC1CC1C1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030878751	0	37	-1.0	-48.16	345.46	0.79	-47.37
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030878752	0	35	-1.0	-52.10	333.17	1.44	-50.66
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030878753	0	35	-1.0	-48.65	321.32	1.00	-47.65
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030878754	0	35	-1.0	-48.91	336.21	1.55	-47.36
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030878755	0	35	-1.0	-48.07	336.20	1.55	-46.52
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C=C1	REAL300030878756	0	42	-1.0	-51.00	360.65	0.87	-50.13
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030878757	0	34	-1.0	-48.68	329.87	1.10	-47.58
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C4CC4C)O3)=C2)C=C1	REAL300030878758	0	43	-1.0	-52.95	383.21	2.29	-50.66
CC1CC1C1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030878759	0	35	-1.0	-48.19	345.87	1.87	-46.32
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CC3C)O2)C1	REAL300030878760	0	43	-1.0	-51.84	353.69	1.38	-50.46
CC1CC1C1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030878761	0	36	-1.0	-55.02	330.05	-2.53	-57.55
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878762	0	38	-1.0	-50.64	330.41	1.15	-49.49
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878763	0	40	-1.0	-51.16	361.07	1.68	-49.48
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030878764	0	42	-1.0	-52.24	352.98	2.37	-49.87
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878765	0	37	-1.0	-49.37	328.74	0.76	-48.61
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878766	0	40	-1.0	-50.29	343.83	1.47	-48.82
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878767	0	37	-1.0	-51.19	328.74	0.75	-50.44
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878768	0	37	-1.0	-54.85	327.65	0.71	-54.14
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)=C1	REAL300030878769	0	40	-1.0	-52.66	343.74	1.36	-51.30
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878770	0	42	-1.0	-60.26	363.38	1.87	-58.39
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878771	0	37	-1.0	-52.33	322.33	0.69	-51.64
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878772	0	39	-1.0	-59.71	343.03	1.85	-57.86
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878773	0	37	-1.0	-48.51	354.25	1.66	-46.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878774	0	40	-1.0	-52.40	336.67	1.34	-51.06
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878775	0	37	-1.0	-50.60	334.06	0.79	-49.81
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)=C1	REAL300030878776	0	43	-1.0	-56.37	377.15	1.34	-55.03
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878777	0	40	-1.0	-53.62	346.96	1.77	-51.85
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030878778	0	43	-1.0	-52.28	360.55	1.41	-50.87
O=S(=O)(CC1=CC=C(OC(F)(F)F)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878779	0	41	-1.0	-49.11	368.33	0.48	-48.63
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878780	0	37	-1.0	-52.86	349.38	1.58	-51.28
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878781	0	37	-1.0	-48.70	344.93	1.26	-47.44
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1F	REAL300030878782	0	40	-1.0	-51.47	349.06	1.40	-50.07
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)=CC(C)=C1	REAL300030878783	0	43	-1.0	-53.00	365.15	2.00	-51.00
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878784	0	45	-1.0	-49.59	369.92	1.57	-48.02
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878785	0	42	-1.0	-49.90	344.48	0.51	-49.39
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878786	0	37	-1.0	-47.94	355.80	1.69	-46.25
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1	REAL300030878787	0	43	-1.0	-51.57	377.14	1.36	-50.21
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878788	0	37	-1.0	-52.68	335.73	1.14	-51.54
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878789	0	37	-1.0	-51.78	344.38	1.22	-50.56
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878790	0	37	-1.0	-48.64	344.93	1.25	-47.39
O=S(=O)(CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878791	0	37	-1.0	-49.14	343.63	1.32	-47.82
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C(F)=C1	REAL300030878792	0	40	-1.0	-54.65	349.06	1.40	-53.25
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878793	0	37	-1.0	-56.61	332.96	0.75	-55.86
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878794	0	40	-1.0	-60.40	334.32	-2.05	-62.45
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030878795	0	40	-1.0	-51.19	344.20	0.48	-50.71
O=S(=O)(CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878796	0	37	-1.0	-52.20	338.94	1.25	-50.95
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878797	0	40	-1.0	-49.60	360.56	1.98	-47.62
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1	REAL300030878798	0	44	-1.0	-50.74	373.34	0.77	-49.97
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878799	0	37	-1.0	-54.74	341.04	1.16	-53.58
CC1(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)CC1(Cl)Cl	REAL300030878800	0	37	-1.0	-47.15	340.31	0.81	-46.34
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1	REAL300030878801	0	46	-1.0	-51.33	399.00	2.29	-49.04
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)=C1	REAL300030878802	0	43	-1.0	-63.33	383.03	-1.80	-65.13
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CCCC4)O3)CCC2=C1	REAL300030878803	0	46	-1.0	-51.85	382.43	1.67	-50.18
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878804	0	40	-1.0	-52.38	354.51	1.56	-50.82
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1=CC=CC=C1	REAL300030878805	0	44	-1.0	-52.49	373.96	1.01	-51.48
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878806	0	43	-1.0	-52.49	352.48	1.91	-50.58
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878807	0	37	-1.0	-50.77	339.06	1.19	-49.58
CCC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)OC	REAL300030878808	0	40	-1.0	-51.52	334.33	-1.52	-53.04
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878809	0	47	-1.0	-53.25	387.89	1.37	-51.88
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878810	0	46	-1.0	-54.81	369.69	0.19	-54.62
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878811	0	41	-1.0	-47.56	349.62	-0.73	-48.29
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878812	0	40	-1.0	-48.49	360.56	1.99	-46.50
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1	REAL300030878813	0	41	-1.0	-56.15	364.58	1.87	-54.28
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1CC1	REAL300030878814	0	41	-1.0	-52.11	342.01	-0.70	-52.81
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1CCOCC1	REAL300030878815	0	48	-1.0	-53.17	381.05	-1.41	-54.58
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C(C)C	REAL300030878816	0	43	-1.0	-52.12	349.52	-1.09	-53.21
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878817	0	34	-1.0	-47.36	344.76	0.79	-46.57
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878818	0	37	-1.0	-49.28	339.06	1.21	-48.07
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878819	0	47	-1.0	-50.67	377.25	0.03	-50.64
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878820	0	40	-1.0	-52.79	349.40	1.50	-51.29
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1CCOC1	REAL300030878821	0	45	-1.0	-52.02	363.24	-2.52	-54.54
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878822	0	37	-1.0	-50.09	342.21	1.20	-48.89
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1=CC=C(F)C=C1	REAL300030878823	0	44	-1.0	-50.63	380.39	1.08	-49.55
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1CCCC1	REAL300030878824	0	47	-1.0	-49.04	372.87	0.25	-48.79
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1)C1CCCCC1	REAL300030878825	0	50	-1.0	-49.46	389.47	0.78	-48.68
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878826	0	47	-1.0	-54.04	395.99	1.94	-52.10
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878827	0	37	-1.0	-48.80	342.21	1.21	-47.59
O=S(=O)(CC1=CC=C(C2CCCCC2)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878828	0	53	-1.0	-51.69	424.19	4.50	-47.19
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878829	0	41	-1.0	-54.48	356.91	0.11	-54.37
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878830	0	38	-1.0	-48.49	347.14	1.67	-46.82
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878831	0	44	-1.0	-54.94	380.69	1.89	-53.05
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878832	0	38	-1.0	-51.70	344.65	1.57	-50.13
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878833	0	36	-1.0	-48.99	316.54	-0.63	-49.62
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878834	0	40	-1.0	-49.98	350.24	1.54	-48.44
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300030878835	0	40	-1.0	-45.57	366.72	1.10	-44.47
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030878836	0	45	-1.0	-53.56	367.17	3.04	-50.52
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030878837	0	40	-1.0	-47.60	360.94	1.01	-46.59
O=S(=O)(C=CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878838	0	38	-1.0	-51.47	348.67	1.65	-49.82
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878839	0	38	-1.0	-48.10	336.82	1.21	-46.89
O=S(=O)(C=CC1=CC=CC(Br)=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878840	0	38	-1.0	-48.43	351.70	1.76	-46.67
O=S(=O)(C=CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878841	0	38	-1.0	-47.57	351.70	1.77	-45.80
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C=C1	REAL300030878842	0	45	-1.0	-50.50	376.13	1.08	-49.42
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C4CCCC4)O3)=C2)C=C1	REAL300030878843	0	46	-1.0	-52.41	398.70	2.50	-49.91
O=S(=O)(C=CC1=CC=C(Cl)C=C1Cl)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878844	0	38	-1.0	-47.65	361.37	2.08	-45.57
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878845	0	39	-1.0	-49.72	318.82	-0.06	-49.78
O=S(=O)([N-]C1=NN=C(C2CCCC2)O1)C1(C(F)F)CC1	REAL300030878846	0	34	-1.0	-50.57	298.89	-0.10	-50.67
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878847	0	37	-1.0	-50.03	317.30	-0.16	-50.19
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C1	REAL300030878848	0	43	-1.0	-51.33	345.04	0.94	-50.39
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CCCC3)O2)C1	REAL300030878849	0	46	-1.0	-51.42	369.18	1.59	-49.83
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CCCC2)O1	REAL300030878850	0	39	-1.0	-54.52	345.53	-2.32	-56.84
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878851	0	35	-1.0	-50.43	312.97	0.65	-49.78
O=S(=O)(CC1=CC=CC(C(F)(F)F)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878852	0	37	-1.0	-50.87	343.63	1.19	-49.68
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300030878853	0	43	-1.0	-52.71	374.79	1.47	-51.24
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030878854	0	39	-1.0	-52.02	335.54	1.87	-50.15
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878855	0	34	-1.0	-49.07	311.30	0.27	-48.80
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878856	0	37	-1.0	-50.06	326.39	0.97	-49.09
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878857	0	34	-1.0	-50.96	311.30	0.27	-50.69
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878858	0	34	-1.0	-54.52	310.20	0.23	-54.29
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)=C1	REAL300030878859	0	37	-1.0	-52.42	326.30	0.87	-51.55
O=[N+]([O-])C1=CC=CC=C1CCS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878860	0	39	-1.0	-60.00	345.94	1.37	-58.63
O=[N+]([O-])C1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878861	0	36	-1.0	-61.11	322.69	1.29	-59.82
O=S(=O)(CC1=CC=C(Cl)C(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878862	0	34	-1.0	-48.22	336.81	1.16	-47.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878863	0	37	-1.0	-52.13	319.23	0.85	-51.28
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878864	0	34	-1.0	-50.35	316.63	0.30	-50.05
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)=C1	REAL300030878865	0	40	-1.0	-56.10	359.71	0.86	-55.24
O=S(=O)(CC1=CC=CC=C1C(F)(F)F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878866	0	37	-1.0	-53.28	329.52	1.27	-52.01
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC=CC=C2OCC1	REAL300030878867	0	40	-1.0	-52.03	343.11	0.91	-51.12
O=S(=O)(CC1=CC=C(OC(F)(F)F)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878868	0	38	-1.0	-48.89	350.89	-0.01	-48.90
O=S(=O)(CC1=C(Cl)C=CC=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878869	0	34	-1.0	-52.55	331.94	1.08	-51.47
O=S(=O)(CC1=CC=C(Cl)C(F)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878870	0	34	-1.0	-48.46	327.49	0.76	-47.70
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1F	REAL300030878871	0	37	-1.0	-51.23	331.62	0.91	-50.32
CC1=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)=CC(C)=C1	REAL300030878872	0	40	-1.0	-52.77	347.71	1.52	-51.25
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878873	0	42	-1.0	-49.34	352.48	1.07	-48.27
O=S(=O)(CC1=CC(Cl)=CC(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878874	0	34	-1.0	-47.79	338.36	1.20	-46.59
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1	REAL300030878875	0	40	-1.0	-51.34	359.70	0.87	-50.47
O=S(=O)(CC1=CC=C(Br)C=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878876	0	34	-1.0	-50.28	331.52	0.86	-49.42
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878877	0	34	-1.0	-52.44	318.47	0.64	-51.80
O=S(=O)(CC1=CC(Cl)=CC=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878878	0	34	-1.0	-51.47	326.94	0.73	-50.74
O=S(=O)(CC1=CC=C(F)C(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878879	0	34	-1.0	-48.38	327.49	0.75	-47.63
O=S(=O)(CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878880	0	34	-1.0	-48.93	326.19	0.83	-48.10
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C(F)=C1	REAL300030878881	0	37	-1.0	-54.39	331.62	0.91	-53.48
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878882	0	34	-1.0	-56.37	315.52	0.25	-56.12
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878883	0	37	-1.0	-60.18	316.88	-2.55	-62.73
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030878884	0	37	-1.0	-50.98	326.76	-0.01	-50.99
O=S(=O)(CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878885	0	34	-1.0	-51.98	321.68	0.76	-51.22
O=S(=O)(CCC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878886	0	37	-1.0	-49.35	343.12	1.49	-47.86
COC1=CC=C(CCS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1	REAL300030878887	0	41	-1.0	-50.45	355.90	0.27	-50.18
O=S(=O)(CC1=C(F)C=CC=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878888	0	34	-1.0	-54.45	323.70	0.67	-53.78
CC1(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)CC1(Cl)Cl	REAL300030878889	0	34	-1.0	-46.92	322.87	0.31	-46.61
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1	REAL300030878890	0	43	-1.0	-51.03	381.56	1.79	-49.24
O=S(=O)(CC1=CC=C(Br)C(F)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878891	0	34	-1.0	-48.32	331.91	0.86	-47.46
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)=C1	REAL300030878892	0	40	-1.0	-63.08	365.59	-2.30	-65.38
COC1=CC=C2C=C(S(=O)(=O)[N-]C3=NN=C(C4CCC4)O3)CCC2=C1	REAL300030878893	0	43	-1.0	-51.63	364.99	1.17	-50.46
O=S(=O)(CC1=CC=C(C(F)F)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878894	0	37	-1.0	-52.14	337.08	1.07	-51.07
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1=CC=CC=C1	REAL300030878895	0	41	-1.0	-50.32	352.39	-0.01	-50.33
O=S(=O)(CCC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878896	0	37	-1.0	-51.37	342.58	1.43	-49.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878897	0	40	-1.0	-52.20	335.03	1.41	-50.79
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878898	0	34	-1.0	-50.58	321.63	0.70	-49.88
COC(CC1=CC=CC=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878899	0	44	-1.0	-53.02	370.45	0.87	-52.15
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878900	0	43	-1.0	-51.82	351.17	-0.67	-52.49
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878901	0	38	-1.0	-47.29	332.18	-1.22	-48.51
O=S(=O)(CCC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878902	0	37	-1.0	-48.27	343.13	1.49	-46.78
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1	REAL300030878903	0	38	-1.0	-55.89	347.14	1.37	-54.52
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1CC1	REAL300030878904	0	38	-1.0	-51.89	324.57	-1.19	-53.08
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1CCOCC1	REAL300030878905	0	45	-1.0	-52.94	363.61	-1.90	-54.84
CC1=C(Br)C=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878906	0	37	-1.0	-50.13	338.77	1.28	-48.85
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C(C)C	REAL300030878907	0	40	-1.0	-52.23	331.28	-1.37	-53.60
O=S(=O)(CC1=C(Cl)SC(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878908	0	31	-1.0	-47.15	327.31	0.29	-46.86
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878909	0	34	-1.0	-49.00	321.62	0.72	-48.28
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878910	0	44	-1.0	-50.47	359.81	-0.47	-50.94
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CCC2)O1	REAL300030878911	0	37	-1.0	-52.60	331.96	1.01	-51.59
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1CCOC1	REAL300030878912	0	42	-1.0	-49.32	346.48	-2.77	-52.09
O=S(=O)(CC1=CC(F)=CC=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878913	0	34	-1.0	-49.28	328.00	0.82	-48.46
O=S(=O)(CC1=CC(F)=CC=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878914	0	34	-1.0	-49.83	324.77	0.71	-49.12
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1=CC=C(F)C=C1	REAL300030878915	0	41	-1.0	-50.41	362.95	0.58	-49.83
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1CCCC1	REAL300030878916	0	44	-1.0	-48.80	355.44	-0.25	-49.05
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1)C1CCCCC1	REAL300030878917	0	47	-1.0	-49.18	372.02	0.30	-48.88
CC1=CC=C(Br)C(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)=C1	REAL300030878918	0	37	-1.0	-51.89	343.02	1.42	-50.47
COC(CC1=CC=C(F)C=C1)CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878919	0	44	-1.0	-53.73	378.55	1.45	-52.28
O=S(=O)(CC1=CC=C(F)C=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878920	0	34	-1.0	-48.50	324.69	0.70	-47.80
O=S(=O)(CC1=CC=C(C2CCCCC2)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878921	0	50	-1.0	-51.42	406.75	4.01	-47.41
COC1=CC=C(F)C=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878922	0	38	-1.0	-54.19	339.47	-0.37	-54.56
O=S(=O)(C=CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878923	0	35	-1.0	-48.25	329.70	1.18	-47.07
O=S(=O)(CC1=CC=CC(F)=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878924	0	34	-1.0	-51.55	327.31	0.81	-50.74
O=S(=O)(CC1=CC=C(N2C=CC=N2)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878925	0	41	-1.0	-54.73	363.25	1.40	-53.33
CC1=CC(Br)=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC2)O1	REAL300030878926	0	37	-1.0	-48.97	340.53	1.46	-47.51
O=S(=O)(C=CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878927	0	35	-1.0	-51.46	327.21	1.08	-50.38
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878928	0	37	-1.0	-49.78	332.80	1.05	-48.73
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300030878929	0	37	-1.0	-45.38	349.28	0.61	-44.77
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC=CC=C2CCC1	REAL300030878930	0	42	-1.0	-53.30	349.73	2.55	-50.75
O=S(=O)([N-]C1=NN=C(C2CCC2)O1)C1=CC2=CC(Cl)=CC=C2OC1	REAL300030878931	0	37	-1.0	-47.41	343.52	0.51	-46.90
O=S(=O)(C=CC1=CC=CC=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878932	0	35	-1.0	-51.32	331.23	1.16	-50.16
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878933	0	35	-1.0	-47.87	319.38	0.72	-47.15
O=S(=O)(C=CC1=CC=CC(Br)=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878934	0	35	-1.0	-48.17	334.26	1.27	-46.90
O=S(=O)(C=CC1=CC=C(Br)C=C1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878935	0	35	-1.0	-47.41	334.26	1.27	-46.14
COC1=CC=C(C=C(C)S(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C=C1	REAL300030878936	0	42	-1.0	-50.28	358.70	0.59	-49.69
O=S(=O)(CC1=CC=C(F)C=C1Br)[N-]C1=NN=C(C2CCC2)O1	REAL300030878937	0	34	-1.0	-47.98	327.93	0.82	-47.16
CC1=CC=C(C2=NOC(CS(=O)(=O)[N-]C3=NN=C(C4CCC4)O3)=C2)C=C1	REAL300030878938	0	43	-1.0	-52.22	381.26	2.01	-50.21
O=S(=O)(C=CC1=CC=C(Cl)C=C1Cl)[N-]C1=NN=C(C2CCC2)O1	REAL300030878939	0	35	-1.0	-47.45	343.93	1.59	-45.86
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC3)O2)C1	REAL300030878940	0	43	-1.0	-51.10	351.74	1.09	-50.01
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CCC2)O1	REAL300030878941	0	36	-1.0	-54.30	328.09	-2.82	-57.12
O=S(=O)(C=CC1=CC=CC=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878942	0	41	-1.0	-49.86	360.09	1.86	-48.00
COCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878943	0	37	-1.0	-46.81	325.78	-2.55	-49.36
O=S(=O)([N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1CCCCC1	REAL300030878944	0	43	-1.0	-50.67	353.55	1.12	-49.55
O=S(=O)([N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1=CC2=CC=CC=C2CC1	REAL300030878945	0	45	-1.0	-51.41	382.68	3.10	-48.31
O=S(=O)(CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878946	0	40	-1.0	-48.65	358.43	1.49	-47.16
O=S(=O)(CCC1=CC=CC=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878947	0	43	-1.0	-49.58	373.51	2.18	-47.40
O=S(=O)(CC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878948	0	40	-1.0	-50.42	358.43	1.47	-48.95
O=S(=O)(CC1=CC=CC=C1F)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878949	0	40	-1.0	-53.96	357.34	1.44	-52.52
CC1=CC=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)=C1	REAL300030878950	0	43	-1.0	-51.86	373.43	2.09	-49.77
O=S(=O)(CCC1CC1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878951	0	40	-1.0	-48.97	345.22	0.74	-48.23
O=S(=O)(CC1=CC=CC=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878952	0	40	-1.0	-51.45	352.01	1.41	-50.04
CC1=CC=CC=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878953	0	43	-1.0	-51.47	366.36	2.07	-49.40
O=S(=O)(CC1=CC=C(F)C=C1F)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878954	0	40	-1.0	-49.91	363.75	1.52	-48.39
CCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878955	0	36	-1.0	-49.05	313.60	-0.84	-49.89
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)C=C1F	REAL300030878956	0	43	-1.0	-50.76	378.74	2.12	-48.64
CC1=CC(C)=CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)=C1	REAL300030878957	0	46	-1.0	-52.19	394.84	2.73	-49.46
CCCCCCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878958	0	48	-1.0	-48.95	399.60	2.28	-46.67
CC(C)CCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878959	0	45	-1.0	-49.17	374.17	1.23	-47.94
O=S(=O)(CC1=CC=CC=C1Cl)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878960	0	40	-1.0	-51.84	365.42	1.86	-49.98
CC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)C(F)=C1	REAL300030878961	0	43	-1.0	-53.71	378.75	2.12	-51.59
O=S(=O)(CC1=C(F)C=CC=C1F)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878962	0	40	-1.0	-55.68	362.64	1.46	-54.22
CC(C(=O)N(C)C)S(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878963	0	43	-1.0	-60.20	364.41	-1.35	-61.55
O=S(=O)([N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1=CC2=CC=CC=C2OC1	REAL300030878964	0	43	-1.0	-50.52	373.88	1.20	-49.32
O=S(=O)(CCCCF)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878965	0	39	-1.0	-48.80	341.69	0.08	-48.72
COC(C)CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878966	0	40	-1.0	-51.75	344.44	-1.37	-53.12
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878967	0	46	-1.0	-51.43	381.99	2.65	-48.78
O=S(=O)(CC1=CC=CC(Cl)=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878968	0	40	-1.0	-50.09	368.76	1.92	-48.17
C#CCCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878969	0	38	-1.0	-50.64	340.88	0.46	-50.18
C=CCCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878970	0	40	-1.0	-49.06	347.91	0.50	-48.56
CCC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)OC	REAL300030878971	0	43	-1.0	-53.29	359.42	-0.41	-53.70
COC(CC(C)C)CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878972	0	49	-1.0	-53.95	399.38	0.91	-53.04
O=S(=O)(CCOCC1CC1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878973	0	44	-1.0	-46.95	379.30	-0.01	-46.96
N#CCC1=CC=C(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)C=C1	REAL300030878974	0	44	-1.0	-55.47	394.27	2.59	-52.88
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1CC1	REAL300030878975	0	44	-1.0	-50.64	373.81	-0.03	-50.67
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C(C)C	REAL300030878976	0	46	-1.0	-51.57	378.40	-0.15	-51.72
O=S(=O)(CC1=CC=C(Cl)C=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878977	0	40	-1.0	-48.60	368.76	1.94	-46.66
O=S(=O)(CCCC1CCOCC1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878978	0	50	-1.0	-50.00	406.93	0.74	-49.26
O=S(=O)(CCC1=CC=CC=C1F)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878979	0	43	-1.0	-52.02	379.08	2.23	-49.79
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1CCOC1	REAL300030878980	0	48	-1.0	-48.89	393.61	-1.56	-50.45
COC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1CCCC1	REAL300030878981	0	50	-1.0	-50.47	405.63	1.04	-49.43
CC(F)(F)CCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878982	0	39	-1.0	-48.28	346.22	0.08	-48.20
O=S(=O)(CC1(F)CC1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878983	0	37	-1.0	-53.45	329.04	0.00	-53.45
O=S(=O)(CCC1=CC=CC(F)=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878984	0	43	-1.0	-49.35	379.92	2.25	-47.10
O=S(=O)(C=CC1=CC=C(F)C=C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878985	0	41	-1.0	-47.43	366.50	1.93	-45.50
CCOCCS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878986	0	40	-1.0	-46.90	347.63	-1.59	-48.49
O=S(=O)(CC1CC1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878987	0	37	-1.0	-49.95	323.70	-0.06	-50.01
CCC(C#N)S(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878988	0	37	-1.0	-47.47	328.67	-0.36	-47.83
CC(CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1CC1	REAL300030878989	0	43	-1.0	-49.29	359.01	1.38	-47.91
CC(C)(CF)CS(=O)(=O)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878990	0	42	-1.0	-49.11	348.50	0.65	-48.46
O=S(=O)([N-]C1=NN=C(C2CCC(F)(F)CC2)O1)C1(C(F)F)CC1	REAL300030878991	0	37	-1.0	-49.60	328.57	0.62	-48.98
O=S(=O)(CC1CC(F)C1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878992	0	40	-1.0	-49.31	346.98	0.57	-48.74
CC1CC(C)(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)C1	REAL300030878993	0	46	-1.0	-50.45	374.74	1.68	-48.77
CC(C)C1CC(CS(=O)(=O)[N-]C2=NN=C(C3CCC(F)(F)CC3)O2)C1	REAL300030878994	0	49	-1.0	-50.58	398.86	2.32	-48.26
O=S(=O)(CC1=NOC(C2CC2)=N1)[N-]C1=NN=C(C2CCC(F)(F)CC2)O1	REAL300030878995	0	42	-1.0	-53.88	375.23	-1.59	-55.47
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)O1	REAL300030878996	0	34	-1.0	-50.77	329.36	-1.92	-52.69
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)O1	REAL300030878997	0	40	-1.0	-52.60	360.52	-1.66	-54.26
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)O1	REAL300030878998	0	36	-1.0	-51.80	321.28	-1.23	-53.03
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL300030878999	0	31	-1.0	-49.12	297.04	-2.84	-51.96
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300030879000	0	31	-1.0	-50.77	297.04	-2.84	-53.61
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2F)O1	REAL300030879001	0	31	-1.0	-54.51	295.95	-2.89	-57.40
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030879002	0	36	-1.0	-59.59	331.68	-1.74	-61.33
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300030879003	0	33	-1.0	-59.52	311.33	-1.75	-61.27
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)O1	REAL300030879004	0	31	-1.0	-48.26	322.55	-1.94	-50.20
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2F)O1	REAL300030879005	0	31	-1.0	-50.45	302.37	-2.82	-53.27
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(C(=O)OC)=C2)O1	REAL300030879006	0	37	-1.0	-55.91	345.44	-2.26	-58.17
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)O1	REAL300030879007	0	34	-1.0	-53.16	315.26	-1.83	-54.99
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OCC2)O1	REAL300030879008	0	37	-1.0	-51.98	327.88	-2.17	-54.15
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)O1	REAL300030879009	0	35	-1.0	-48.89	336.63	-3.12	-52.01
COCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)O1	REAL300030879010	0	31	-1.0	-52.43	317.68	-2.02	-54.45
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C(F)=C2)O1	REAL300030879011	0	31	-1.0	-48.46	313.23	-2.34	-50.80
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C(F)=C2)O1	REAL300030879012	0	34	-1.0	-51.27	317.36	-2.20	-53.47
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(OC)=CC=C2Br)O1	REAL300030879013	0	35	-1.0	-52.68	336.81	-3.05	-55.73
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)O1	REAL300030879014	0	37	-1.0	-52.59	333.45	-1.60	-54.19
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)O1	REAL300030879015	0	31	-1.0	-47.82	324.10	-1.90	-49.72
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(=O)OC)C=C2)O1	REAL300030879016	0	37	-1.0	-51.39	345.44	-2.24	-53.63
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2F)O1	REAL300030879017	0	31	-1.0	-50.38	317.25	-2.25	-52.63
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Cl)O1	REAL300030879018	0	31	-1.0	-52.40	304.03	-2.47	-54.87
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2F)O1	REAL300030879019	0	31	-1.0	-51.34	312.67	-2.37	-53.71
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)O1	REAL300030879020	0	31	-1.0	-48.37	313.23	-2.35	-50.72
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2)O1	REAL300030879021	0	31	-1.0	-48.94	311.92	-2.29	-51.23
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C)C=C2F)O1	REAL300030879022	0	34	-1.0	-54.03	317.35	-2.20	-56.23
COCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2F)O1	REAL300030879023	0	31	-1.0	-56.16	301.25	-2.86	-59.02
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2Br)O1	REAL300030879024	0	31	-1.0	-48.13	324.00	-1.85	-49.98
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3OC2)O1	REAL300030879025	0	34	-1.0	-50.93	312.50	-3.13	-54.06
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC=C2Br)O1	REAL300030879026	0	31	-1.0	-51.93	307.24	-2.35	-54.28
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(Cl)=C2)O1	REAL300030879027	0	34	-1.0	-49.38	328.86	-1.62	-51.00
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(OC)C=C2)O1	REAL300030879028	0	38	-1.0	-50.45	341.63	-2.83	-53.28
COCC1=NN=C([N-]S(=O)(=O)CC2=C(F)C=CC=C2Cl)O1	REAL300030879029	0	31	-1.0	-54.36	309.44	-2.44	-56.80
COCC1=NN=C([N-]S(=O)(=O)CC2(C)CC2(Cl)Cl)O1	REAL300030879030	0	31	-1.0	-47.02	308.61	-2.81	-49.83
CCOC(=O)C1=CC=C(CS(=O)(=O)[N-]C2=NN=C(COC)O2)C=C1	REAL300030879031	0	40	-1.0	-51.06	367.30	-1.32	-52.38
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C(F)=C2)O1	REAL300030879032	0	31	-1.0	-48.28	317.64	-2.24	-50.52
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)O1	REAL300030879033	0	37	-1.0	-62.88	351.32	-5.41	-68.29
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=C(OC)C=C3CC2)O1	REAL300030879034	0	40	-1.0	-51.55	350.72	-1.93	-53.48
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C(F)F)C=C2)O1	REAL300030879035	0	34	-1.0	-52.09	322.81	-2.04	-54.13
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=CC=C2)O1	REAL300030879036	0	38	-1.0	-52.20	342.26	-2.60	-54.80
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2Br)O1	REAL300030879037	0	34	-1.0	-51.22	328.32	-1.69	-52.91
COCC1=NN=C([N-]S(=O)(=O)CC2=C(C)C=CC=C2C)O1	REAL300030879038	0	37	-1.0	-52.03	320.59	-1.67	-53.70
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)O1	REAL300030879039	0	31	-1.0	-50.46	307.36	-2.40	-52.86
COCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=CC=C2)OC)O1	REAL300030879040	0	41	-1.0	-52.98	356.18	-2.23	-55.21
COCC1=NN=C([N-]S(=O)(=O)CC(CC(C)C)OC)O1	REAL300030879041	0	40	-1.0	-54.09	336.73	-3.46	-57.55
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=C(Cl)C=C2)O1	REAL300030879042	0	34	-1.0	-48.28	328.86	-1.61	-49.89
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2Cl)O1	REAL300030879043	0	31	-1.0	-48.53	325.34	-1.85	-50.38
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(Cl)=CC=C2Br)O1	REAL300030879044	0	31	-1.0	-49.16	324.07	-1.84	-51.00
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(CC#N)C=C2)O1	REAL300030879045	0	35	-1.0	-55.91	332.86	-1.74	-57.65
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOCC2)O1	REAL300030879046	0	42	-1.0	-52.90	349.35	-5.02	-57.92
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Br)=C2C)O1	REAL300030879047	0	34	-1.0	-50.06	324.51	-1.82	-51.88
COCC1=NN=C([N-]S(=O)(=O)CC2=C(Cl)SC(Cl)=C2)O1	REAL300030879048	0	28	-1.0	-46.98	313.05	-2.81	-49.79
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)O1	REAL300030879049	0	31	-1.0	-49.00	307.36	-2.39	-51.39
COCC1=NN=C([N-]S(=O)(=O)CCCC2CCOCC2)O1	REAL300030879050	0	41	-1.0	-50.41	345.55	-3.58	-53.99
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC=C2F)O1	REAL300030879051	0	34	-1.0	-52.34	317.69	-2.10	-54.44
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCOC2)O1	REAL300030879052	0	39	-1.0	-51.74	331.54	-6.13	-57.87
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Br)O1	REAL300030879053	0	31	-1.0	-49.25	313.73	-2.28	-51.53
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2Cl)O1	REAL300030879054	0	31	-1.0	-49.77	310.51	-2.40	-52.17
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2=CC=C(F)C=C2)O1	REAL300030879055	0	38	-1.0	-50.32	349.78	-2.93	-53.25
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCC2)O1	REAL300030879056	0	41	-1.0	-50.97	344.24	-3.30	-54.27
COCC1=NN=C([N-]S(=O)(=O)CC(OC)C2CCCCC2)O1	REAL300030879057	0	44	-1.0	-49.14	357.76	-2.83	-51.97
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(C)=CC=C2Br)O1	REAL300030879058	0	34	-1.0	-51.84	328.76	-1.68	-53.52
COCC1=NN=C([N-]S(=O)(=O)CC2=C(Br)C=CC=C2OC)O1	REAL300030879059	0	35	-1.0	-55.86	335.49	-2.98	-58.84
COCC1=NN=C([N-]S(=O)(=O)CC(CC2=CC=C(F)C=C2)OC)O1	REAL300030879060	0	41	-1.0	-53.73	364.28	-1.67	-55.40
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Cl)O1	REAL300030879061	0	31	-1.0	-48.63	310.42	-2.41	-51.04
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(C3CCCCC3)C=C2)O1	REAL300030879062	0	47	-1.0	-51.33	392.49	0.90	-50.43
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(F)=CC=C2OC)O1	REAL300030879063	0	35	-1.0	-54.04	325.21	-3.48	-57.52
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Cl)=C2)O1	REAL300030879064	0	32	-1.0	-48.25	315.44	-1.93	-50.18
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(Cl)=C2Br)O1	REAL300030879065	0	31	-1.0	-51.07	322.27	-1.91	-52.98
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=CC(F)=C2Br)O1	REAL300030879066	0	31	-1.0	-51.64	313.15	-2.32	-53.96
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(N3C=CC=N3)C=C2)O1	REAL300030879067	0	38	-1.0	-54.58	348.99	-1.71	-56.29
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(Br)C=C2C)O1	REAL300030879068	0	34	-1.0	-48.92	326.26	-1.65	-50.57
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Cl)O1	REAL300030879069	0	32	-1.0	-51.40	312.95	-2.03	-53.43
COCC1=NN=C([N-]S(=O)(=O)CCC2=CC=CC(F)=C2)O1	REAL300030879070	0	34	-1.0	-49.81	318.54	-2.06	-51.87
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)O1	REAL300030879071	0	34	-1.0	-45.53	335.04	-2.51	-48.04
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC=CC=C3CCC2)O1	REAL300030879072	0	39	-1.0	-53.02	335.47	-0.56	-53.58
COCC1=NN=C([N-]S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)O1	REAL300030879073	0	34	-1.0	-47.43	329.23	-2.60	-50.03
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC=C2Br)O1	REAL300030879074	0	32	-1.0	-51.21	316.96	-1.95	-53.16
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(F)C=C2)O1	REAL300030879075	0	32	-1.0	-47.83	305.12	-2.39	-50.22
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=CC(Br)=C2)O1	REAL300030879076	0	32	-1.0	-48.15	320.00	-1.84	-49.99
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Br)C=C2)O1	REAL300030879077	0	32	-1.0	-47.29	319.99	-1.84	-49.13
COCC1=NN=C([N-]S(=O)(=O)C(C)=CC2=CC=C(OC)C=C2)O1	REAL300030879078	0	39	-1.0	-50.18	344.41	-2.57	-52.75
COCC1=NN=C([N-]S(=O)(=O)CC2=CC=C(F)C=C2Br)O1	REAL300030879079	0	31	-1.0	-48.13	313.66	-2.29	-50.42
COCC1=NN=C([N-]S(=O)(=O)CC2=CC(C3=CC=C(C)C=C3)=NO2)O1	REAL300030879080	0	40	-1.0	-52.41	367.00	-1.10	-53.51
COCC1=NN=C([N-]S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)O1	REAL300030879081	0	32	-1.0	-47.46	329.66	-1.52	-48.98
COCC1=NN=C([N-]S(=O)(=O)CC2CC(C(C)C)C2)O1	REAL300030879082	0	40	-1.0	-50.98	337.48	-2.02	-53.00
COCC1=NN=C([N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)O1	REAL300030879083	0	33	-1.0	-54.27	313.82	-5.93	-60.20
O=S(=O)(CCCS(=O)(=O)NCC1=CC=CO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879084	0	42	-1.0	-61.64	390.62	-4.32	-65.96
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879085	0	42	-1.0	-58.82	383.32	-6.36	-65.18
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879086	0	44	-1.0	-58.30	389.32	-3.97	-62.27
O=S(=O)(CCCS(=O)(=O)NC1CCCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879087	0	48	-1.0	-57.74	408.03	-3.02	-60.76
COCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879088	0	45	-1.0	-59.97	405.13	-5.62	-65.59
C[NH+](C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879089	0	47	0.0	-86.33	407.90	-4.16	-90.49
CN(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879089	1	46	-1.0	-58.74	405.40	-6.64	-65.38
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879090	0	44	-1.0	-58.22	389.81	-4.00	-62.22
O=S(=O)(CCCS(=O)(=O)NC1CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879091	0	45	-1.0	-57.91	393.09	-3.47	-61.38
CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879092	0	47	-1.0	-58.17	407.76	-3.33	-61.50
CC(C)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879093	0	47	-1.0	-58.02	398.68	-3.69	-61.71
O=S(=O)(CCCS(=O)(=O)NCC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879094	0	42	-1.0	-58.54	381.43	-3.89	-62.43
CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879095	0	45	-1.0	-58.68	405.17	-5.40	-64.08
CC(C#N)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879096	0	42	-1.0	-63.19	390.31	-4.34	-67.53
CC(C)(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879097	0	45	-1.0	-58.86	400.15	-7.22	-66.08
O=S(=O)(CCCS(=O)(=O)NCC1=NOC=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879098	0	41	-1.0	-64.70	384.85	-5.15	-69.85
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879099	0	38	-1.0	-58.43	347.88	-4.46	-62.89
O=S(=O)(CCCS(=O)(=O)N1CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879100	0	42	-1.0	-58.55	374.15	-3.34	-61.89
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879101	0	47	-1.0	-57.60	410.26	-2.09	-59.69
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879102	0	44	-1.0	-58.04	388.44	-2.72	-60.76
C=C(C)CN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879103	0	48	-1.0	-57.22	418.78	-1.61	-58.83
O=S(=O)(CCCS(=O)(=O)N1CCCCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879104	0	48	-1.0	-58.76	403.27	-1.56	-60.32
COCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879105	0	45	-1.0	-57.06	397.58	-4.43	-61.49
C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879106	0	46	-1.0	-57.95	415.26	-1.61	-59.56
O=S(=O)(CCCS(=O)(=O)NCC1CC12CC2)[N-]C1=NN=C(C2CC2)O1	REAL300030879107	0	46	-1.0	-58.25	413.92	-2.41	-60.66
CN(CCC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879108	0	45	-1.0	-65.74	404.95	-6.82	-72.56
O=S(=O)(CCCS(=O)(=O)N(CCO)CCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879109	0	46	-1.0	-59.30	404.55	-9.13	-68.43
CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879110	0	45	-1.0	-58.76	396.61	-5.91	-64.67
CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879111	0	44	-1.0	-58.09	386.32	-3.09	-61.18
CCCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879112	0	50	-1.0	-57.86	431.43	-1.19	-59.05
CN(CC(C)(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879113	0	50	-1.0	-58.26	418.66	-1.54	-59.80
CC1(C)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879114	0	45	-1.0	-59.57	399.69	-3.06	-62.63
CCC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879115	0	50	-1.0	-58.63	423.55	-1.74	-60.37
O=C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CCN1	REAL300030879116	0	43	-1.0	-63.66	386.22	-6.43	-70.09
CC(C)C(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879117	0	50	-1.0	-57.65	416.52	-1.78	-59.43
O=S(=O)(CCCS(=O)(=O)N1CCC[C@H]1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879118	0	46	-1.0	-58.15	400.45	-5.99	-64.14
O=S(=O)(CCCS(=O)(=O)N1CCCC1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879119	0	46	-1.0	-58.12	400.52	-5.99	-64.11
CC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879120	0	45	-1.0	-58.06	395.40	-2.75	-60.81
CCC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879121	0	48	-1.0	-58.62	411.94	-2.02	-60.64
CCCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879122	0	50	-1.0	-57.55	420.72	-1.70	-59.25
CN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879123	0	42	-1.0	-57.91	376.08	-3.01	-60.92
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879124	0	43	-1.0	-60.28	394.68	-2.22	-62.50
CCN(CC(C)O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879125	0	48	-1.0	-59.31	415.54	-3.89	-63.20
CC(O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879126	0	45	-1.0	-59.96	397.48	-5.18	-65.14
CN(CC(F)F)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879127	0	41	-1.0	-58.63	372.45	-3.55	-62.18
COCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879128	0	48	-1.0	-58.75	422.44	-3.80	-62.55
C=CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879129	0	48	-1.0	-57.28	413.31	-1.85	-59.13
CC(C)N(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879130	0	48	-1.0	-57.54	406.92	-1.49	-59.03
COC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879131	0	44	-1.0	-58.00	401.26	-3.37	-61.37
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879132	0	47	-1.0	-57.54	402.78	-2.44	-59.98
CNC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879133	0	45	-1.0	-60.31	405.39	-5.80	-66.11
O=S(=O)(CCCS(=O)(=O)N1CC[C@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879134	0	43	-1.0	-59.73	386.06	-6.76	-66.49
O=S(=O)(CCCS(=O)(=O)N1C2CCC1CC2)[N-]C1=NN=C(C2CC2)O1	REAL300030879135	0	46	-1.0	-59.16	399.15	-2.09	-61.25
O=S(=O)(CCCS(=O)(=O)N1CC=CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879136	0	43	-1.0	-58.33	381.22	-2.57	-60.90
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879137	0	44	-1.0	-57.75	388.76	-2.87	-60.62
O=S(=O)(CCCS(=O)(=O)NCCCC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879138	0	48	-1.0	-58.68	424.57	-2.35	-61.03
O=S(=O)(CCCS(=O)(=O)N1CCC(CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879139	0	46	-1.0	-60.16	406.19	-6.07	-66.23
CN(C1CCCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879140	0	48	-1.0	-57.75	409.49	-1.89	-59.64
CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879141	0	45	-1.0	-57.66	392.87	-2.33	-59.99
CCCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879142	0	50	-1.0	-58.21	428.27	-1.37	-59.58
CC(C#N)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879143	0	45	-1.0	-61.38	404.88	-2.72	-64.10
CN(CC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879144	0	42	-1.0	-60.36	383.47	-7.28	-67.64
O=S(=O)(CCCS(=O)(=O)N1CC[C@@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879145	0	43	-1.0	-60.56	386.05	-6.75	-67.31
CC(C1CC1)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879146	0	48	-1.0	-57.47	411.56	-1.70	-59.17
O=S(=O)(CCCS(=O)(=O)N1CCCOCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879147	0	46	-1.0	-57.81	396.91	-4.05	-61.86
CN(C1CCOC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879148	0	46	-1.0	-58.61	399.69	-4.39	-63.00
CC(CC#N)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879149	0	45	-1.0	-69.66	406.61	-2.54	-72.20
CN(CC[NH+](C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879150	0	50	0.0	-85.35	425.22	-2.32	-87.67
CN(C)CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879150	1	49	-1.0	-58.24	422.72	-4.80	-63.04
O=S(=O)(CCCS(=O)(=O)N1CCSC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879151	0	40	-1.0	-58.51	374.26	-3.65	-62.16
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879152	0	40	-1.0	-57.38	375.40	-3.03	-60.41
O=S(=O)(CCCS(=O)(=O)N1CCC[C@@H]1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879153	0	46	-1.0	-59.90	400.11	-5.70	-65.60
O=S(=O)(CCCS(=O)(=O)N1CCSCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879154	0	43	-1.0	-57.34	389.18	-2.65	-59.99
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879155	0	41	-1.0	-57.99	367.27	-3.62	-61.61
CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879156	0	47	-1.0	-57.66	399.21	-2.46	-60.12
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879157	0	42	-1.0	-57.54	380.80	-3.04	-60.58
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879158	0	47	-1.0	-57.83	409.93	-1.97	-59.80
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879159	0	44	-1.0	-57.75	388.76	-2.87	-60.62
CCN(CCC#N)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879160	0	45	-1.0	-61.10	409.29	-2.23	-63.33
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879161	0	47	-1.0	-57.54	402.78	-2.44	-59.98
CCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879162	0	47	-1.0	-58.14	406.77	-2.14	-60.28
CN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879163	0	45	-1.0	-57.59	401.30	-1.98	-59.57
O=S(=O)(CCCS(=O)(=O)N1CC[C@@H](F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879164	0	42	-1.0	-58.18	381.21	-3.30	-61.48
O=S(=O)(CCCS(=O)(=O)N1CC[C@H](F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879165	0	42	-1.0	-57.93	380.66	-3.25	-61.18
CC(C)CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879166	0	50	-1.0	-57.54	427.83	-1.58	-59.12
CN(CC(C)(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879167	0	50	-1.0	-58.26	418.66	-1.54	-59.80
CN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879168	0	45	-1.0	-57.59	401.30	-1.98	-59.57
CN1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879169	0	47	-1.0	-57.99	405.07	-4.98	-62.97
CN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879170	0	42	-1.0	-58.29	375.33	-6.83	-65.12
CCCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879171	0	50	-1.0	-57.71	431.43	-1.22	-58.93
CSCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879172	0	45	-1.0	-58.84	412.00	-2.42	-61.26
C=CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879173	0	46	-1.0	-58.38	410.14	-5.33	-63.71
COC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879174	0	43	-1.0	-58.17	391.75	-5.30	-63.47
CN(CC(C)(C)O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879175	0	48	-1.0	-60.28	409.74	-4.36	-64.64
O=S(=O)(CCCS(=O)(=O)N1CC2CCCC21)[N-]C1=NN=C(C2CC2)O1	REAL300030879176	0	46	-1.0	-60.53	397.54	-2.09	-62.62
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879177	0	43	-1.0	-57.00	393.68	-2.57	-59.57
CN(C)C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879178	0	47	-1.0	-58.07	414.87	-5.41	-63.48
C[NH+](C)C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879178	1	48	0.0	-88.07	417.60	-3.10	-91.17
N#CC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879179	0	40	-1.0	-64.26	378.87	-3.90	-68.16
CC(CCO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879180	0	48	-1.0	-58.52	410.45	-5.66	-64.18
CN(CCF)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879181	0	41	-1.0	-59.32	373.86	-3.49	-62.81
COC1(C)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879182	0	46	-1.0	-59.22	408.51	-4.85	-64.07
CC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1O	REAL300030879183	0	46	-1.0	-59.18	404.92	-5.99	-65.17
CCOC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879184	0	46	-1.0	-58.16	413.60	-4.32	-62.48
COC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879185	0	48	-1.0	-61.13	419.88	-2.99	-64.12
CC1(C)CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879186	0	48	-1.0	-58.16	406.82	-2.02	-60.18
O=S(=O)(CCCS(=O)(=O)N1CCC(CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879187	0	46	-1.0	-60.16	406.19	-6.07	-66.23
CN(C1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879188	0	45	-1.0	-57.87	390.96	-2.53	-60.40
CC1(C)CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879189	0	48	-1.0	-58.10	414.02	-2.32	-60.42
CCN(CC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879190	0	45	-1.0	-60.17	404.63	-6.36	-66.53
CC(C(N)=O)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879191	0	45	-1.0	-65.88	399.72	-6.94	-72.82
O=S(=O)(CCCS(=O)(=O)N1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879192	0	40	-1.0	-58.83	365.65	-6.37	-65.20
O=S(=O)(CCCS(=O)(=O)N1CCCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879193	0	43	-1.0	-60.45	379.86	-5.29	-65.74
C#CC(C)(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879194	0	46	-1.0	-58.38	404.51	-2.12	-60.50
CO[C@H]1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879195	0	46	-1.0	-60.36	407.29	-4.35	-64.71
O=S(=O)(CCCS(=O)(=O)N1CC(CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879196	0	43	-1.0	-62.11	390.53	-6.99	-69.10
CC(O)CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879197	0	48	-1.0	-59.60	420.57	-5.38	-64.98
CC1=CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879198	0	46	-1.0	-56.97	402.49	-1.96	-58.93
CO[C@@H]1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879199	0	46	-1.0	-59.27	408.08	-4.39	-63.66
CCN([C@@H](C)CO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879200	0	48	-1.0	-58.98	405.25	-5.15	-64.13
C[C@H](CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879201	0	45	-1.0	-58.29	392.91	-5.95	-64.24
CC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1C	REAL300030879202	0	48	-1.0	-58.13	410.96	-2.30	-60.43
CC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1C	REAL300030879203	0	45	-1.0	-59.44	395.41	-3.06	-62.50
O=S(=O)(CCCS(=O)(=O)N1CCC1C1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879204	0	46	-1.0	-59.85	410.43	-2.08	-61.93
CN(CCCCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879205	0	48	-1.0	-60.18	421.69	-5.42	-65.60
O=S(=O)(CCCS(=O)(=O)NCC1=COC=C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879206	0	42	-1.0	-60.05	390.60	-4.49	-64.54
O=S(=O)(CCCS(=O)(=O)NC1CCCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879207	0	48	-1.0	-57.74	408.03	-3.02	-60.76
COC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879208	0	41	-1.0	-62.40	383.37	-5.34	-67.74
COC(=O)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879209	0	44	-1.0	-62.20	400.01	-4.77	-66.97
CCCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879210	0	50	-1.0	-58.00	424.27	-2.48	-60.48
O=S(=O)(CCCS(=O)(=O)NC(CO)C1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879211	0	46	-1.0	-59.25	410.23	-6.53	-65.78
CCC(CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)OC	REAL300030879212	0	48	-1.0	-60.05	421.39	-4.73	-64.78
COC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879213	0	45	-1.0	-61.12	403.72	-5.65	-66.77
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879214	0	42	-1.0	-58.27	379.20	-4.37	-62.64
O=S(=O)(CCCS(=O)(=O)NCCC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879215	0	45	-1.0	-58.25	403.06	-3.14	-61.39
CC(CCCO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879216	0	48	-1.0	-60.69	422.24	-6.53	-67.22
N#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879217	0	42	-1.0	-65.55	392.31	-4.18	-69.73
COC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879218	0	46	-1.0	-59.99	411.04	-5.12	-65.11
C#CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)C	REAL300030879219	0	46	-1.0	-60.14	414.88	-2.97	-63.11
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879220	0	43	-1.0	-57.19	395.82	-3.51	-60.70
C#CC(CCC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879221	0	46	-1.0	-57.03	417.32	-2.74	-59.77
O=S(=O)(CCCS(=O)(=O)NC1CCC2CC21)[N-]C1=NN=C(C2CC2)O1	REAL300030879222	0	46	-1.0	-58.06	400.01	-2.69	-60.75
C[C@H]1[C@@H](O)CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879223	0	46	-1.0	-59.15	401.21	-5.93	-65.08
C#CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879224	0	44	-1.0	-56.97	402.51	-1.70	-58.67
CCC(CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879225	0	48	-1.0	-58.83	414.18	-5.06	-63.89
COC(=O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879226	0	44	-1.0	-62.55	405.42	-4.68	-67.23
CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879227	0	45	-1.0	-57.83	394.25	-3.45	-61.28
O=S(=O)(CCCS(=O)(=O)NC1CCOCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879228	0	46	-1.0	-58.77	399.21	-5.42	-64.19
CCC(CC#N)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879229	0	45	-1.0	-69.53	403.59	-3.62	-73.15
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)O	REAL300030879230	0	48	-1.0	-59.76	412.15	-6.41	-66.17
N#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879231	0	39	-1.0	-64.64	370.81	-4.95	-69.59
C#CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879232	0	46	-1.0	-60.45	420.23	-2.62	-63.07
COC[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879233	0	45	-1.0	-58.24	398.27	-5.70	-63.94
CC[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879234	0	45	-1.0	-59.87	402.94	-7.20	-67.07
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(N)=O	REAL300030879235	0	45	-1.0	-60.64	402.69	-7.84	-68.48
O=S(=O)(CCCS(=O)(=O)NC1C=CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879236	0	46	-1.0	-57.77	400.59	-3.07	-60.84
O=S(=O)(CCCS(=O)(=O)NCCCF)[N-]C1=NN=C(C2CC2)O1	REAL300030879237	0	41	-1.0	-60.17	378.05	-4.55	-64.72
CC(C)(C#N)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879238	0	45	-1.0	-62.23	406.75	-3.74	-65.97
CC(C)CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879239	0	50	-1.0	-57.85	424.44	-2.80	-60.65
C[C@@H](C[NH+](C)C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879240	0	50	0.0	-89.79	419.80	-3.46	-93.25
C[C@@H](CN(C)C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879240	1	49	-1.0	-57.95	422.45	-5.80	-63.75
CNC(=O)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879241	0	45	-1.0	-65.41	403.02	-7.24	-72.65
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879242	0	43	-1.0	-60.40	398.73	-3.40	-63.80
C=CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879243	0	48	-1.0	-58.33	416.12	-2.94	-61.27
C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879244	0	45	-1.0	-58.31	396.23	-3.44	-61.75
CC(CCO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879245	0	48	-1.0	-60.70	420.65	-6.71	-67.41
CCC(CCO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879246	0	48	-1.0	-58.98	414.19	-6.57	-65.55
COC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879247	0	48	-1.0	-58.21	415.07	-5.14	-63.35
CCC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879248	0	50	-1.0	-58.15	421.69	-2.86	-61.01
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879249	0	45	-1.0	-58.57	405.88	-3.47	-62.04
COC[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879250	0	46	-1.0	-61.29	409.01	-7.51	-68.80
O=S(=O)(CCCS(=O)(=O)NCCN1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879251	0	47	-1.0	-58.18	412.68	-7.00	-65.18
O=S(=O)(CCCS(=O)(=O)NCC[NH+]1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879251	1	48	0.0	-84.89	417.38	-3.72	-88.61
NC(=O)C1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879252	0	43	-1.0	-61.17	392.49	-7.99	-69.16
CC(C)(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879253	0	48	-1.0	-57.66	400.45	-3.08	-60.74
CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879254	0	45	-1.0	-58.04	397.44	-3.52	-61.56
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879255	0	45	-1.0	-57.85	394.26	-3.45	-61.30
COCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879256	0	46	-1.0	-59.95	406.79	-7.60	-67.55
O=S(=O)(CCCS(=O)(=O)NCCCCF)[N-]C1=NN=C(C2CC2)O1	REAL300030879257	0	44	-1.0	-60.14	399.54	-3.78	-63.92
CCOC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879258	0	48	-1.0	-59.69	422.42	-4.64	-64.33
O=S(=O)(CCCS(=O)(=O)NC1CC2CC2C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879259	0	46	-1.0	-57.98	401.48	-2.88	-60.86
COC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879260	0	48	-1.0	-58.38	424.67	-4.86	-63.24
CCN(C1COC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879261	0	46	-1.0	-59.19	399.02	-4.62	-63.81
CN(C)C(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879262	0	45	-1.0	-64.67	404.88	-5.89	-70.56
CC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879263	0	42	-1.0	-60.92	378.31	-8.01	-68.93
O=S(=O)(CCCS(=O)(=O)NCC(O)C1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879264	0	46	-1.0	-59.57	413.87	-6.44	-66.01
COC(=O)[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879265	0	44	-1.0	-59.38	402.29	-4.68	-64.06
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879266	0	45	-1.0	-58.32	405.53	-3.28	-61.60
CC1OCCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879267	0	46	-1.0	-58.84	401.95	-4.98	-63.82
CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CO1	REAL300030879268	0	46	-1.0	-59.52	405.46	-5.33	-64.85
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CCC1	REAL300030879269	0	48	-1.0	-57.57	403.34	-2.81	-60.38
C[C@@H](CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)[NH+](C)C	REAL300030879270	0	50	0.0	-81.05	420.11	-3.32	-84.37
C[C@@H](CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)N(C)C	REAL300030879270	1	49	-1.0	-58.09	418.32	-5.69	-63.78
C#CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879271	0	44	-1.0	-60.82	410.96	-4.86	-65.68
O=S(=O)(CCCS(=O)(=O)NC1(CCO)CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879272	0	46	-1.0	-59.19	405.99	-6.80	-65.99
N#CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879273	0	43	-1.0	-63.16	399.70	-3.67	-66.83
COCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879274	0	45	-1.0	-59.68	400.56	-5.60	-65.28
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879275	0	45	-1.0	-58.40	405.86	-3.49	-61.89
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879276	0	41	-1.0	-58.25	366.41	-4.90	-63.15
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879277	0	47	-1.0	-58.36	414.45	-3.14	-61.50
O=S(=O)(CCCS(=O)(=O)NCC1CCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879278	0	46	-1.0	-58.91	406.87	-5.15	-64.06
O=S(=O)(CCCS(=O)(=O)NCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879279	0	39	-1.0	-59.69	361.07	-8.78	-68.47
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879280	0	44	-1.0	-58.32	392.95	-3.92	-62.24
CC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879281	0	47	-1.0	-58.12	410.52	-3.40	-61.52
CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879282	0	45	-1.0	-59.56	399.42	-7.23	-66.79
CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879283	0	50	-1.0	-58.50	435.95	-2.35	-60.85
CC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879284	0	42	-1.0	-62.04	382.35	-8.00	-70.04
CCOCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879285	0	48	-1.0	-59.91	426.98	-4.65	-64.56
CCC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879286	0	47	-1.0	-58.07	389.89	-3.87	-61.94
O=S(=O)(CCCS(=O)(=O)NCCOCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879287	0	46	-1.0	-61.00	416.55	-8.51	-69.51
O=S(=O)(CCCS(=O)(=O)NCC1CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879288	0	48	-1.0	-58.46	415.28	-2.80	-61.26
CNC(=O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879289	0	45	-1.0	-65.26	409.57	-7.17	-72.43
O=S(=O)(CCCS(=O)(=O)NC1CCCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879290	0	46	-1.0	-59.59	401.40	-5.31	-64.90
O=S(=O)(CCCS(=O)(=O)NC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879291	0	43	-1.0	-60.38	384.45	-6.08	-66.46
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879292	0	45	-1.0	-58.13	402.60	-3.45	-61.58
CC1(C)CCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879293	0	48	-1.0	-58.28	414.48	-2.86	-61.14
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCC1	REAL300030879294	0	48	-1.0	-57.90	416.76	-2.76	-60.66
O=S(=O)(CCCS(=O)(=O)NCC1(F)CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879295	0	45	-1.0	-58.64	404.02	-3.33	-61.97
CC(=O)NCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879296	0	45	-1.0	-65.51	410.74	-7.11	-72.62
O=S(=O)(CCCS(=O)(=O)NCC1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879297	0	45	-1.0	-58.19	398.19	-3.40	-61.59
CC(C)(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879298	0	50	-1.0	-58.00	426.69	-3.02	-61.02
N#CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879299	0	45	-1.0	-65.44	413.81	-3.40	-68.84
CC(C)[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879300	0	48	-1.0	-59.09	414.30	-6.76	-65.85
C[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879301	0	42	-1.0	-60.92	378.31	-8.01	-68.93
CC[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879302	0	45	-1.0	-59.31	397.20	-7.33	-66.64
CC[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879303	0	45	-1.0	-59.56	399.42	-7.23	-66.79
C[C@@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879304	0	42	-1.0	-60.13	382.31	-8.00	-68.13
C[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879305	0	42	-1.0	-59.07	382.22	-8.00	-67.07
CSCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879306	0	45	-1.0	-58.38	413.02	-3.55	-61.93
C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCC1	REAL300030879307	0	48	-1.0	-58.16	413.20	-2.92	-61.08
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879308	0	45	-1.0	-57.91	393.74	-3.46	-61.37
CC1(F)CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879309	0	45	-1.0	-59.77	403.77	-3.51	-63.28
CC1(CCNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879310	0	48	-1.0	-58.07	419.41	-2.79	-60.86
CCN([C@H](C)CO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879311	0	48	-1.0	-58.98	408.94	-5.21	-64.19
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879312	0	37	-1.0	-59.84	355.73	-4.97	-64.81
CN(C)C(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879313	0	45	-1.0	-64.67	404.88	-5.89	-70.56
CC1CCCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879314	0	48	-1.0	-57.91	414.59	-2.84	-60.75
CC(C)=CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879315	0	48	-1.0	-58.59	422.90	-2.73	-61.32
O=S(=O)(CCCS(=O)(=O)N[C@@H]1C[C@H]1C1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879316	0	46	-1.0	-58.39	414.94	-2.39	-60.78
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879317	0	39	-1.0	-59.21	359.66	-4.40	-63.61
O=S(=O)(CCCS(=O)(=O)N1CCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879318	0	40	-1.0	-60.20	366.43	-4.35	-64.55
O=S(=O)(CCCS(=O)(=O)N1CCCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879319	0	43	-1.0	-59.07	382.56	-3.16	-62.23
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879320	0	47	-1.0	-58.22	410.82	-3.20	-61.42
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879321	0	45	-1.0	-58.13	404.14	-3.20	-61.33
CCCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879322	0	48	-1.0	-57.86	416.29	-1.49	-59.35
CN(C1CC(O)C1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879323	0	46	-1.0	-58.80	402.95	-5.97	-64.77
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879324	0	43	-1.0	-57.39	397.23	-2.07	-59.46
CCN(CCOC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879325	0	48	-1.0	-58.33	418.86	-3.51	-61.84
CC1=CCCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879326	0	46	-1.0	-56.90	402.38	-1.99	-58.89
CCON(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879327	0	48	-1.0	-58.39	417.21	-2.19	-60.58
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879328	0	32	-1.0	-61.02	306.67	-7.53	-68.55
COC(=O)N(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879329	0	43	-1.0	-57.67	395.42	-5.75	-63.42
CC(C)C(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879330	0	50	-1.0	-58.04	404.64	-3.33	-61.37
O=S(=O)(CCCS(=O)(=O)NCC1=COC=N1)[N-]C1=NN=C(C2CC2)O1	REAL300030879331	0	41	-1.0	-65.41	385.28	-7.86	-73.27
C=CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879332	0	46	-1.0	-59.64	410.52	-6.81	-66.45
O=S(=O)(CCCS(=O)(=O)NC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879333	0	43	-1.0	-60.38	384.45	-6.08	-66.46
CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879334	0	45	-1.0	-58.34	402.61	-3.38	-61.72
CC(C)(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879335	0	48	-1.0	-59.78	419.85	-6.67	-66.45
CC1(CO)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879336	0	46	-1.0	-60.54	409.78	-6.24	-66.78
CCOCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879337	0	48	-1.0	-59.68	422.42	-4.64	-64.32
CC(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879338	0	45	-1.0	-60.43	401.68	-7.30	-67.73
COC(=O)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879339	0	44	-1.0	-62.25	399.99	-4.78	-67.03
O=S(=O)(CCCS(=O)(=O)NC1CCSC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879340	0	43	-1.0	-59.54	390.75	-3.85	-63.39
O=S(=O)(CCCS(=O)(=O)NC1CC=CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879341	0	43	-1.0	-58.08	386.67	-3.55	-61.63
CCC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879342	0	48	-1.0	-57.83	415.79	-2.05	-59.88
CCN(C1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879343	0	48	-1.0	-58.18	408.22	-1.79	-59.97
CCOCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879344	0	48	-1.0	-56.83	419.44	-3.46	-60.29
CC(CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879345	0	45	-1.0	-58.36	393.51	-6.07	-64.43
O=S(=O)(CCCS(=O)(=O)NCCCCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879346	0	48	-1.0	-61.01	425.87	-6.48	-67.49
O=S(=O)(CCCS(=O)(=O)NC1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879347	0	42	-1.0	-58.24	377.66	-4.10	-62.34
CCOC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879348	0	44	-1.0	-62.18	405.23	-4.42	-66.60
O=S(=O)(CCCS(=O)(=O)NCC1(O)CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879349	0	46	-1.0	-59.05	406.60	-6.46	-65.51
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(N)=O	REAL300030879350	0	42	-1.0	-62.54	383.37	-8.63	-71.17
O=S(=O)(CCCS(=O)(=O)NCC1=CC=NO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879351	0	41	-1.0	-63.77	384.83	-4.89	-68.66
O=S(=O)(CCCS(=O)(=O)NC1CCCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879352	0	46	-1.0	-59.59	401.40	-5.31	-64.90
O=S(=O)(CCCS(=O)(=O)NCC1(CO)CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879353	0	46	-1.0	-60.90	414.19	-6.72	-67.62
CCC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879354	0	48	-1.0	-58.24	421.43	-2.71	-60.95
CC[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(N)=O	REAL300030879355	0	45	-1.0	-68.45	405.85	-7.86	-76.31
CC1CC(C)N(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879356	0	48	-1.0	-57.84	411.37	-1.89	-59.73
CCC(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879357	0	50	-1.0	-57.91	422.26	-2.83	-60.74
CCC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879358	0	48	-1.0	-59.17	421.68	-4.83	-64.00
CC(F)(F)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879359	0	41	-1.0	-61.09	383.61	-4.50	-65.59
CC(F)(F)C[N-]S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879359	1	40	-2.0	-102.52	381.87	-4.88	-107.40
CSCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879360	0	45	-1.0	-60.01	416.19	-3.46	-63.47
CC(C)(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879361	0	48	-1.0	-60.08	416.81	-6.53	-66.61
O=S(=O)(CCCS(=O)(=O)NCCCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879362	0	45	-1.0	-60.86	404.37	-7.25	-68.11
CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879363	0	47	-1.0	-58.16	407.46	-3.34	-61.50
CC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879364	0	45	-1.0	-59.00	403.30	-7.21	-66.21
CCCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879365	0	48	-1.0	-59.94	424.45	-6.41	-66.35
CC(F)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879366	0	44	-1.0	-61.08	398.81	-3.85	-64.93
C[C@@H](O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879367	0	45	-1.0	-61.37	400.51	-6.10	-67.47
CC1(C#N)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879368	0	43	-1.0	-69.49	399.20	-3.42	-72.91
CCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879369	0	45	-1.0	-59.86	403.08	-7.18	-67.04
CC(CC#N)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879370	0	42	-1.0	-64.23	389.17	-4.30	-68.53
C=CC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879371	0	46	-1.0	-59.48	415.13	-5.13	-64.61
O=S(=O)(CCCS(=O)(=O)NCC=CC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879372	0	46	-1.0	-58.47	416.45	-2.46	-60.93
O=S(=O)(CCCS(=O)(=O)NC[C@H]1CCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879373	0	46	-1.0	-61.57	406.81	-5.18	-66.75
CN(CCC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879374	0	48	-1.0	-58.24	422.16	-1.23	-59.47
CCN(CCCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879375	0	48	-1.0	-61.26	421.36	-5.30	-66.56
O=S(=O)(CCCS(=O)(=O)NCC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879376	0	46	-1.0	-59.45	405.42	-5.34	-64.79
CC(CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879377	0	48	-1.0	-58.20	419.48	-2.56	-60.76
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)C	REAL300030879378	0	50	-1.0	-57.75	419.29	-2.69	-60.44
CC1(C)CC1CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879379	0	48	-1.0	-58.07	421.65	-2.78	-60.85
CO[C@H]1C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879380	0	46	-1.0	-59.11	411.13	-5.14	-64.25
CC[C@@H]1C[C@H]1CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879381	0	48	-1.0	-58.24	424.21	-2.45	-60.69
O=S(=O)(CCCS(=O)(=O)N[C@@H]1COC[C@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030879382	0	44	-1.0	-61.98	395.57	-9.44	-71.42
CC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879383	0	43	-1.0	-63.91	390.44	-7.06	-70.97
CC1CC(O)CN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879384	0	46	-1.0	-58.43	399.79	-6.08	-64.51
COCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879385	0	46	-1.0	-62.29	406.84	-4.26	-66.55
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879386	0	40	-1.0	-59.66	377.23	-4.17	-63.83
CC(C)=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879387	0	45	-1.0	-58.27	401.86	-3.48	-61.75
C=CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879388	0	48	-1.0	-58.91	427.26	-2.57	-61.48
O=S(=O)(CCCS(=O)(=O)NCC1=CC=CN1)[N-]C1=NN=C(C2CC2)O1	REAL300030879389	0	43	-1.0	-59.96	394.60	-4.68	-64.64
C[C@@]1(O)C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879390	0	46	-1.0	-59.94	406.75	-6.59	-66.53
O=S(=O)(CCCS(=O)(=O)N[C@@H]1CCC[C@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030879391	0	46	-1.0	-61.05	404.34	-6.82	-67.87
O=S(=O)(CCCS(=O)(=O)NC1(CF)CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879392	0	45	-1.0	-57.75	390.12	-3.59	-61.34
CC(C)[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879393	0	48	-1.0	-58.08	423.21	-2.66	-60.74
CC1(F)CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879394	0	45	-1.0	-58.11	401.87	-2.71	-60.82
O=S(=O)(CCCS(=O)(=O)N1CCC=C(F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879395	0	43	-1.0	-58.97	387.54	-2.51	-61.48
C=CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879396	0	46	-1.0	-57.41	405.53	-1.77	-59.18
CN(C1(CO)CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879397	0	46	-1.0	-60.53	404.65	-5.74	-66.27
CC(O)CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879398	0	48	-1.0	-60.27	424.76	-6.42	-66.69
C=CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879399	0	48	-1.0	-58.65	417.23	-2.75	-61.40
CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CCC1	REAL300030879400	0	48	-1.0	-57.97	416.72	-2.78	-60.75
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879401	0	40	-1.0	-59.58	372.14	-4.43	-64.01
COC[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879402	0	46	-1.0	-62.10	415.81	-8.71	-70.81
CSC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879403	0	45	-1.0	-58.41	411.28	-3.58	-61.99
CC(C)C1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879404	0	48	-1.0	-59.76	409.08	-2.30	-62.06
CCC1(C)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879405	0	48	-1.0	-58.61	416.96	-2.42	-61.03
CCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879406	0	45	-1.0	-59.97	396.98	-2.76	-62.73
COCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879407	0	48	-1.0	-60.30	426.63	-4.85	-65.15
CC(C)CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879408	0	50	-1.0	-58.40	432.02	-2.62	-61.02
COCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879409	0	48	-1.0	-59.03	423.00	-4.91	-63.94
CCC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879410	0	48	-1.0	-60.21	424.03	-6.38	-66.59
CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CCC1	REAL300030879411	0	45	-1.0	-58.05	386.60	-3.76	-61.81
O=S(=O)(CCCS(=O)(=O)NC1CC=CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879412	0	46	-1.0	-58.06	400.39	-3.08	-61.14
CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879413	0	42	-1.0	-58.63	374.78	-4.37	-63.00
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879414	0	45	-1.0	-58.17	401.58	-2.30	-60.47
O=S(=O)(CCCS(=O)(=O)N1CC2CCC2C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879415	0	46	-1.0	-57.81	399.72	-2.17	-59.98
CCNC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879416	0	45	-1.0	-64.72	409.01	-6.96	-71.68
O=S(=O)(CCCS(=O)(=O)NC1C=CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879417	0	43	-1.0	-59.26	386.03	-3.65	-62.91
CC(C)(F)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879418	0	47	-1.0	-61.02	415.46	-3.40	-64.42
O=S(=O)(CCCS(=O)(=O)NCC=CCO)[N-]C1=NN=C(C2CC2)O1	REAL300030879419	0	43	-1.0	-60.32	395.55	-7.40	-67.72
CON(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879420	0	47	-1.0	-60.30	419.19	-6.32	-66.62
CCC(C)N(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879421	0	50	-1.0	-57.38	410.70	-1.81	-59.19
CSCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879422	0	42	-1.0	-59.34	394.69	-4.24	-63.58
O=S(=O)(CCCS(=O)(=O)NC12CC(C1)C2)[N-]C1=NN=C(C2CC2)O1	REAL300030879423	0	43	-1.0	-58.29	380.38	-3.81	-62.10
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030879424	0	48	-1.0	-57.50	414.38	-2.49	-59.99
O=S(=O)(CCCS(=O)(=O)N(C1CC1)C1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879425	0	46	-1.0	-57.53	398.48	-1.75	-59.28
O=S(=O)(CCCS(=O)(=O)NCC1=CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879426	0	46	-1.0	-58.56	408.96	-2.80	-61.36
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879427	0	45	-1.0	-58.66	401.77	-2.31	-60.97
CC1(C)CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879428	0	48	-1.0	-57.70	410.18	-2.81	-60.51
CC1(C)CC1(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879429	0	48	-1.0	-57.64	411.43	-2.94	-60.58
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879430	0	43	-1.0	-58.80	382.92	-7.48	-66.28
CC12CC(C1)CN2S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879431	0	46	-1.0	-58.85	400.19	-2.15	-61.00
C[C@H](O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879432	0	45	-1.0	-60.25	403.26	-7.21	-67.46
O=S(=O)(CCCS(=O)(=O)NC1CC(CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879433	0	46	-1.0	-59.95	409.65	-6.80	-66.75
O=S(=O)(CCCS(=O)(=O)N1C[C@H](O)[C@@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879434	0	44	-1.0	-61.18	396.55	-10.09	-71.27
O=C1NCC[C@@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879435	0	43	-1.0	-61.50	386.06	-7.79	-69.29
CC(C)OCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879436	0	48	-1.0	-58.68	425.44	-4.64	-63.32
CO[C@H]1C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879437	0	46	-1.0	-58.87	410.79	-5.13	-64.00
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879438	0	42	-1.0	-58.23	382.75	-3.97	-62.20
CCON(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879439	0	45	-1.0	-58.87	402.09	-2.62	-61.49
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879440	0	42	-1.0	-58.23	382.75	-3.97	-62.20
O=S(=O)(CCCS(=O)(=O)NC1CC2(CC2)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879441	0	46	-1.0	-58.04	410.04	-2.71	-60.75
O=S(=O)(CCCS(=O)(=O)N[C@@H]1COC[C@@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030879442	0	44	-1.0	-60.58	392.28	-9.12	-69.70
O=S(=O)(CCCS(=O)(=O)NCC1CC(O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879443	0	46	-1.0	-61.14	409.56	-6.81	-67.95
O=S(=O)(CCCS(=O)(=O)NC[C@@H]1C[C@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879444	0	46	-1.0	-61.14	409.55	-6.81	-67.95
O=S(=O)(CCCS(=O)(=O)N[C@H]1C[C@@H](CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879445	0	46	-1.0	-60.03	409.94	-6.81	-66.84
O=S(=O)(CCCS(=O)(=O)NCC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879446	0	46	-1.0	-59.45	405.42	-5.34	-64.79
O=S(=O)(CCCS(=O)(=O)N[C@H]1CCC[C@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030879447	0	46	-1.0	-59.57	402.69	-6.46	-66.03
COC[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879448	0	48	-1.0	-57.55	415.78	-3.57	-61.12
O=S(=O)(CCCS(=O)(=O)N1CC2C=CC1C2)[N-]C1=NN=C(C2CC2)O1	REAL300030879449	0	44	-1.0	-59.66	390.99	-2.25	-61.91
O=S(=O)(CCCS(=O)(=O)N1CC=CC1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879450	0	44	-1.0	-59.87	393.30	-5.93	-65.80
COC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879451	0	45	-1.0	-59.70	400.56	-5.60	-65.30
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879452	0	41	-1.0	-59.67	383.60	-3.55	-63.22
O=S(=O)(CCCS(=O)(=O)N1CCC12CCC2)[N-]C1=NN=C(C2CC2)O1	REAL300030879453	0	46	-1.0	-60.50	406.36	-2.47	-62.97
CC1CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879454	0	48	-1.0	-57.99	414.66	-2.93	-60.92
O=S(=O)(CCCS(=O)(=O)N[C@]12C[C@H]1COC2)[N-]C1=NN=C(C2CC2)O1	REAL300030879455	0	44	-1.0	-59.98	391.33	-5.71	-65.69
CN(CCCF)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879456	0	44	-1.0	-59.09	395.36	-2.73	-61.82
CC1COCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879457	0	46	-1.0	-59.32	400.58	-5.23	-64.55
C#CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879458	0	46	-1.0	-56.87	409.76	-1.84	-58.71
O=S(=O)(CCCS(=O)(=O)N[C@H]1C[C@H](CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879459	0	46	-1.0	-59.96	409.58	-6.81	-66.77
C#CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879460	0	44	-1.0	-59.52	406.13	-2.81	-62.33
O=S(=O)(CCCS(=O)(=O)N1CCC1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879461	0	43	-1.0	-59.67	385.82	-6.66	-66.33
O=S(=O)(CCCS(=O)(=O)N[C@@H]1CC[C@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030879462	0	43	-1.0	-60.04	388.73	-7.49	-67.53
CCC1(C)CC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879463	0	48	-1.0	-58.16	418.51	-2.69	-60.85
CC1CCOCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879464	0	46	-1.0	-59.76	390.54	-4.64	-64.40
CN(CC1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879465	0	48	-1.0	-58.88	418.41	-1.53	-60.41
CCC(O)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879466	0	48	-1.0	-59.62	412.83	-6.52	-66.14
C#CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879467	0	44	-1.0	-58.05	404.75	-5.31	-63.36
C[C@]12C[C@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C3CC3)O1)C2	REAL300030879468	0	46	-1.0	-57.30	406.67	-1.96	-59.26
C#CC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879469	0	42	-1.0	-59.42	396.38	-6.50	-65.92
C#CC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879470	0	44	-1.0	-61.17	398.81	-2.14	-63.31
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879471	0	45	-1.0	-57.89	385.08	-3.63	-61.52
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)(C)O	REAL300030879472	0	48	-1.0	-59.39	413.04	-6.49	-65.88
COC[C@@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879473	0	46	-1.0	-61.89	415.94	-8.71	-70.60
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879474	0	43	-1.0	-58.38	387.51	-2.88	-61.26
C=CCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879475	0	48	-1.0	-57.55	423.47	-1.39	-58.94
CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)(C)C	REAL300030879476	0	50	-1.0	-57.77	419.42	-2.97	-60.74
O=C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CN1	REAL300030879477	0	40	-1.0	-61.13	371.54	-6.87	-68.00
O=S(=O)(CCCS(=O)(=O)N1CCOCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879478	0	44	-1.0	-58.32	388.87	-4.49	-62.81
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C[C@H]1O	REAL300030879479	0	46	-1.0	-59.60	406.61	-6.16	-65.76
CC12CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C3=NN=C(C4CC4)O3)(C1)C2	REAL300030879480	0	46	-1.0	-57.82	402.53	-3.29	-61.11
O=S(=O)(CCCS(=O)(=O)N1C[C@H]2OCC[C@H]21)[N-]C1=NN=C(C2CC2)O1	REAL300030879481	0	44	-1.0	-63.57	389.40	-4.64	-68.21
O=S(=O)(CCCS(=O)(=O)N1C[C@@H](O)[C@H](F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879482	0	43	-1.0	-60.91	392.45	-6.65	-67.56
O=S(=O)(CCCS(=O)(=O)N1CCC(O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879483	0	43	-1.0	-59.48	385.95	-6.73	-66.21
CN(CC1(O)CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879484	0	46	-1.0	-58.12	406.82	-4.86	-62.98
CC1(O)CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879485	0	44	-1.0	-63.25	397.98	-7.09	-70.34
CC1CC(C)(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879486	0	48	-1.0	-57.36	409.06	-2.96	-60.32
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879487	0	41	-1.0	-59.55	379.65	-3.88	-63.43
O=S(=O)(CCCS(=O)(=O)NCC(O)CF)[N-]C1=NN=C(C2CC2)O1	REAL300030879488	0	42	-1.0	-62.61	388.77	-7.87	-70.48
O=S(=O)(CCCS(=O)(=O)N1CC2(CC2)CO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879489	0	44	-1.0	-59.51	398.34	-3.03	-62.54
C[C@H](CF)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879490	0	41	-1.0	-61.54	372.89	-4.75	-66.29
CCC(C)(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879491	0	50	-1.0	-57.85	407.41	-3.05	-60.90
CN(O)C(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879492	0	43	-1.0	-64.24	398.21	-8.40	-72.64
O=S(=O)(CCCS(=O)(=O)NCC1CC(F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879493	0	45	-1.0	-59.53	404.75	-3.30	-62.83
CC(C)[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879494	0	48	-1.0	-59.22	416.36	-6.71	-65.93
O=S(=O)(CCCS(=O)(=O)N1CC2CC1C2)[N-]C1=NN=C(C2CC2)O1	REAL300030879495	0	43	-1.0	-59.05	382.59	-2.76	-61.81
CO[C@@H]1CC[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879496	0	46	-1.0	-60.76	411.12	-5.14	-65.90
O=S(=O)(CCCS(=O)(=O)N[C@@H]1COC[C@@H]1F)[N-]C1=NN=C(C2CC2)O1	REAL300030879497	0	43	-1.0	-60.05	389.63	-5.84	-65.89
C=C1COCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879498	0	44	-1.0	-59.36	398.67	-5.60	-64.96
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C[C@@H]1F	REAL300030879499	0	45	-1.0	-62.08	399.62	-2.70	-64.78
O=C1NCCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879500	0	43	-1.0	-61.48	386.07	-7.78	-69.26
C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(C)(C)C	REAL300030879501	0	50	-1.0	-58.11	417.13	-3.08	-61.19
CC(C)C[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879502	0	50	-1.0	-58.23	425.74	-2.76	-60.99
C#CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879503	0	44	-1.0	-60.10	404.28	-2.99	-63.09
CCC(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879504	0	48	-1.0	-59.77	417.38	-6.17	-65.94
O=S(=O)(CCCS(=O)(=O)N1CCCC12CC2)[N-]C1=NN=C(C2CC2)O1	REAL300030879505	0	46	-1.0	-58.56	398.84	-1.92	-60.48
CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)COC1	REAL300030879506	0	46	-1.0	-60.20	406.15	-5.53	-65.73
O=S(=O)(CCCS(=O)(=O)N1CCC(O)CO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879507	0	44	-1.0	-59.83	393.41	-6.49	-66.32
CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC(F)C1	REAL300030879508	0	45	-1.0	-58.65	393.25	-3.58	-62.23
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1(O)CC1	REAL300030879509	0	46	-1.0	-59.65	410.03	-6.58	-66.23
CC(C)C[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879510	0	50	-1.0	-57.85	424.44	-2.80	-60.65
CN1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1=O	REAL300030879511	0	43	-1.0	-60.96	393.26	-4.59	-65.55
O=S(=O)(CCCS(=O)(=O)NCC[C@@H](O)CO)[N-]C1=NN=C(C2CC2)O1	REAL300030879512	0	46	-1.0	-63.31	414.63	-10.29	-73.60
C[C@@]1(O)CC[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879513	0	46	-1.0	-60.04	406.32	-6.70	-66.74
CC[C@@H](COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879514	0	48	-1.0	-58.58	424.31	-4.76	-63.34
C#CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879515	0	44	-1.0	-59.75	408.22	-1.65	-61.40
COC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879516	0	46	-1.0	-61.04	407.92	-4.36	-65.40
CC[C@H](COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879517	0	48	-1.0	-59.16	421.68	-4.83	-63.99
C=CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030879518	0	46	-1.0	-57.73	405.63	-2.98	-60.71
C[C@H]1[C@@H](O)CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879519	0	46	-1.0	-59.15	401.21	-5.93	-65.08
CC(C)C(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879520	0	48	-1.0	-59.40	417.01	-6.48	-65.88
O=S(=O)(CCCS(=O)(=O)N1C[C@@H](O)[C@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879521	0	44	-1.0	-61.01	396.56	-10.10	-71.11
O=S(=O)(CCCS(=O)(=O)N1CC(O)CCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030879522	0	44	-1.0	-60.96	393.70	-6.54	-67.50
CC1CC(O)CN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879523	0	46	-1.0	-58.43	399.79	-6.08	-64.51
C=C1CC(N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879524	0	46	-1.0	-57.90	404.52	-2.02	-59.92
C[C@@H]1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C[C@H]1O	REAL300030879525	0	46	-1.0	-59.60	406.61	-6.16	-65.76
C[C@@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879526	0	45	-1.0	-58.18	390.59	-2.49	-60.67
CCC(C)(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879527	0	48	-1.0	-59.72	416.98	-6.52	-66.24
O=S(=O)(CCCS(=O)(=O)NCC1C2CCC12)[N-]C1=NN=C(C2CC2)O1	REAL300030879528	0	46	-1.0	-58.77	408.71	-2.51	-61.28
CCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879529	0	50	-1.0	-58.22	432.32	-2.41	-60.63
CCC(O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879530	0	48	-1.0	-58.45	417.12	-5.23	-63.68
CC1(C)C=CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879531	0	46	-1.0	-57.96	400.68	-2.15	-60.11
C[C@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879532	0	45	-1.0	-58.19	390.59	-2.50	-60.69
C[C@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879533	0	45	-1.0	-58.19	390.59	-2.50	-60.69
O=S(=O)(CCCS(=O)(=O)N[C@H]1C[C@@H](CF)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030879534	0	45	-1.0	-60.14	405.04	-3.33	-63.47
CO[C@@H](C)[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879535	0	48	-1.0	-59.39	419.60	-4.78	-64.17
CC1CC(CO)N1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879536	0	46	-1.0	-59.64	405.92	-5.97	-65.61
CO[C@H](C)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879537	0	48	-1.0	-58.22	416.89	-4.84	-63.06
CC#CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030879538	0	46	-1.0	-58.72	417.42	-2.55	-61.27
N#CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030879539	0	43	-1.0	-63.52	397.64	-3.77	-67.29
O=S(=O)(CCCS(=O)(=O)N[C@@H]1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030879540	0	43	-1.0	-60.52	384.55	-6.11	-66.63
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CO2)O1	REAL300030879541	0	44	-1.0	-60.24	402.20	-4.46	-64.70
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC)O1	REAL300030879542	0	44	-1.0	-57.32	394.91	-6.50	-63.82
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC)O1	REAL300030879543	0	46	-1.0	-56.84	400.91	-4.11	-60.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030879544	0	50	-1.0	-56.34	419.63	-3.15	-59.49
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCOC)O1	REAL300030879545	0	47	-1.0	-58.54	416.72	-5.75	-64.29
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030879546	0	49	0.0	-85.05	419.50	-4.30	-89.35
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C)O1	REAL300030879546	1	48	-1.0	-57.23	416.99	-6.77	-64.00
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C)O1	REAL300030879547	0	46	-1.0	-56.76	401.40	-4.13	-60.89
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030879548	0	47	-1.0	-56.50	404.67	-3.61	-60.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CC)O1	REAL300030879549	0	49	-1.0	-56.58	414.37	-3.36	-59.94
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030879550	0	49	-1.0	-56.60	410.27	-3.83	-60.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030879551	0	44	-1.0	-57.09	393.02	-4.03	-61.12
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOCC)O1	REAL300030879552	0	47	-1.0	-57.23	416.76	-5.53	-62.76
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C#N)O1	REAL300030879553	0	44	-1.0	-61.71	401.89	-4.47	-66.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030879554	0	47	-1.0	-58.67	411.39	-7.41	-66.08
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NOC=C2)O1	REAL300030879555	0	43	-1.0	-63.36	396.44	-5.29	-68.65
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030879556	0	40	-1.0	-56.95	359.47	-4.60	-61.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030879557	0	44	-1.0	-57.14	385.75	-3.47	-60.61
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879558	0	49	-1.0	-56.16	421.86	-2.22	-58.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC)O1	REAL300030879559	0	46	-1.0	-56.60	400.03	-2.86	-59.46
C=C(C)CN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879560	0	50	-1.0	-55.68	431.56	-1.77	-57.45
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCCC2)O1	REAL300030879561	0	50	-1.0	-57.37	414.87	-1.70	-59.07
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCOC)O1	REAL300030879562	0	47	-1.0	-55.71	409.18	-4.56	-60.27
C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879563	0	48	-1.0	-56.55	426.85	-1.74	-58.29
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC23CC3)O1	REAL300030879564	0	48	-1.0	-56.83	425.52	-2.55	-59.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(N)=O)O1	REAL300030879565	0	47	-1.0	-64.35	416.54	-6.96	-71.31
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCO)O1	REAL300030879566	0	47	-1.0	-57.34	408.20	-6.05	-63.39
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030879567	0	46	-1.0	-56.69	397.92	-3.23	-59.92
CCCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879568	0	52	-1.0	-56.45	443.03	-1.33	-57.78
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030879569	0	52	-1.0	-56.89	430.25	-1.66	-58.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030879570	0	47	-1.0	-57.47	411.43	-3.11	-60.58
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)CC)O1	REAL300030879571	0	52	-1.0	-57.22	435.14	-1.86	-59.08
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCNC(=O)C2)O1	REAL300030879572	0	45	-1.0	-62.23	397.81	-6.56	-68.79
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(C)C)O1	REAL300030879573	0	52	-1.0	-56.16	428.12	-1.91	-58.07
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2CO)O1	REAL300030879574	0	48	-1.0	-56.69	412.06	-6.12	-62.81
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CO)O1	REAL300030879575	0	48	-1.0	-56.75	412.12	-6.12	-62.87
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030879576	0	47	-1.0	-56.68	406.99	-2.89	-59.57
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CC)O1	REAL300030879577	0	50	-1.0	-57.16	423.69	-2.14	-59.30
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCC)C(C)C)O1	REAL300030879578	0	52	-1.0	-56.15	432.32	-1.83	-57.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030879579	0	44	-1.0	-56.45	387.68	-3.15	-59.60
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879580	0	45	-1.0	-58.87	406.27	-2.35	-61.22
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(C)O)O1	REAL300030879581	0	50	-1.0	-57.85	427.13	-4.03	-61.88
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)O)O1	REAL300030879582	0	47	-1.0	-58.57	409.07	-5.33	-63.90
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(F)F)O1	REAL300030879583	0	43	-1.0	-57.21	384.04	-3.68	-60.89
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCOC)O1	REAL300030879584	0	50	-1.0	-57.35	434.04	-3.93	-61.28
C=CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879585	0	50	-1.0	-55.91	424.90	-1.99	-57.90
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C(C)C)C2CC2)O1	REAL300030879586	0	50	-1.0	-56.13	418.52	-1.61	-57.74
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC)O1	REAL300030879587	0	46	-1.0	-56.58	412.84	-3.51	-60.09
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030879588	0	49	-1.0	-57.17	417.16	-2.52	-59.69
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)NC)O1	REAL300030879589	0	47	-1.0	-58.94	416.98	-5.94	-64.88
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030879590	0	45	-1.0	-58.35	397.66	-6.88	-65.23
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C3CCC2CC3)O1	REAL300030879591	0	48	-1.0	-57.71	410.74	-2.22	-59.93
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030879592	0	45	-1.0	-56.91	392.78	-2.71	-59.62
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC)O1	REAL300030879593	0	46	-1.0	-56.24	400.36	-3.00	-59.24
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC2CC2)O1	REAL300030879594	0	50	-1.0	-57.25	436.16	-2.49	-59.74
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030879595	0	48	-1.0	-58.76	417.79	-6.21	-64.97
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCCC2)O1	REAL300030879596	0	50	-1.0	-56.36	421.09	-2.03	-58.39
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CC2)O1	REAL300030879597	0	47	-1.0	-56.53	406.41	-2.38	-58.91
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CCC)O1	REAL300030879598	0	52	-1.0	-56.75	439.86	-1.50	-58.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C#N)O1	REAL300030879599	0	47	-1.0	-59.94	416.49	-2.86	-62.80
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030879600	0	44	-1.0	-58.95	395.05	-7.41	-66.36
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030879601	0	45	-1.0	-59.15	397.65	-6.88	-66.03
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C2CC2)O1	REAL300030879602	0	50	-1.0	-56.04	423.15	-1.82	-57.86
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOCC2)O1	REAL300030879603	0	48	-1.0	-56.66	404.29	-4.21	-60.87
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCOC2)O1	REAL300030879604	0	48	-1.0	-56.58	412.06	-4.33	-60.91
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC#N)O1	REAL300030879605	0	47	-1.0	-68.28	418.21	-2.67	-70.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC[NH+](C)C)O1	REAL300030879606	0	52	0.0	-84.10	436.81	-2.46	-86.56
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCN(C)C)O1	REAL300030879606	1	51	-1.0	-55.97	434.31	-4.93	-60.90
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC2)O1	REAL300030879607	0	42	-1.0	-57.08	385.86	-3.79	-60.87
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879608	0	42	-1.0	-56.00	387.00	-3.17	-59.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2CO)O1	REAL300030879609	0	48	-1.0	-58.50	411.71	-5.84	-64.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSCC2)O1	REAL300030879610	0	45	-1.0	-56.80	401.12	-2.82	-59.62
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC)O1	REAL300030879611	0	43	-1.0	-56.47	378.86	-3.76	-60.23
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(C)C)O1	REAL300030879612	0	49	-1.0	-56.28	410.81	-2.60	-58.88
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879613	0	44	-1.0	-56.13	392.39	-3.18	-59.31
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCC)O1	REAL300030879614	0	49	-1.0	-56.40	421.53	-2.11	-58.51
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC)O1	REAL300030879615	0	46	-1.0	-56.24	400.36	-3.00	-59.24
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCC#N)O1	REAL300030879616	0	47	-1.0	-59.69	420.88	-2.37	-62.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030879617	0	49	-1.0	-57.17	417.16	-2.52	-59.69
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC)O1	REAL300030879618	0	49	-1.0	-56.71	418.36	-2.28	-58.99
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030879619	0	47	-1.0	-56.16	412.90	-2.12	-58.28
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030879620	0	44	-1.0	-56.80	392.81	-3.43	-60.23
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030879621	0	44	-1.0	-59.76	392.84	-3.43	-63.19
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(C)C)O1	REAL300030879622	0	52	-1.0	-56.06	439.43	-1.72	-57.78
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030879623	0	52	-1.0	-56.89	430.25	-1.66	-58.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030879624	0	47	-1.0	-56.16	412.90	-2.12	-58.28
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(C)CC2)O1	REAL300030879625	0	49	-1.0	-56.55	416.67	-5.12	-61.67
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030879626	0	44	-1.0	-56.86	386.93	-6.96	-63.82
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCC)CCC)O1	REAL300030879627	0	52	-1.0	-56.29	443.03	-1.35	-57.64
C=CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879628	0	48	-1.0	-57.00	421.74	-5.47	-62.47
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(OC)C2)O1	REAL300030879629	0	45	-1.0	-56.84	403.38	-5.33	-62.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)O)O1	REAL300030879630	0	50	-1.0	-58.87	421.34	-4.51	-63.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCCC32)O1	REAL300030879631	0	48	-1.0	-59.15	409.21	-2.15	-61.30
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879632	0	45	-1.0	-55.55	405.28	-2.71	-58.26
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(N(C)C)C2)O1	REAL300030879633	0	49	-1.0	-56.69	426.47	-5.55	-62.24
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC([NH+](C)C)C2)O1	REAL300030879633	1	50	0.0	-86.77	429.19	-3.25	-90.02
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030879634	0	42	-1.0	-62.83	390.46	-4.03	-66.86
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CCO)O1	REAL300030879635	0	50	-1.0	-57.12	422.05	-5.78	-62.90
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCF)O1	REAL300030879636	0	43	-1.0	-57.92	385.45	-3.62	-61.54
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(OC)C2)O1	REAL300030879637	0	48	-1.0	-57.77	420.10	-4.98	-62.75
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(O)C2)O1	REAL300030879638	0	48	-1.0	-57.70	416.49	-6.14	-63.84
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(OCC)C2)O1	REAL300030879639	0	48	-1.0	-56.72	425.20	-4.46	-61.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)OC)O1	REAL300030879640	0	50	-1.0	-59.70	431.48	-3.12	-62.82
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2(C)C)O1	REAL300030879641	0	50	-1.0	-56.82	418.41	-2.16	-58.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030879642	0	48	-1.0	-58.76	417.79	-6.21	-64.97
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030879643	0	47	-1.0	-56.44	402.55	-2.67	-59.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(C)C2)O1	REAL300030879644	0	50	-1.0	-56.61	425.62	-2.46	-59.07
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(N)=O)O1	REAL300030879645	0	47	-1.0	-58.82	416.22	-6.51	-65.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(N)=O)O1	REAL300030879646	0	47	-1.0	-64.59	411.31	-7.07	-71.66
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030879647	0	42	-1.0	-57.47	377.25	-6.51	-63.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030879648	0	45	-1.0	-59.04	391.46	-5.43	-64.47
C#CC(C)(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879649	0	48	-1.0	-57.04	416.10	-2.25	-59.29
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](OC)C2)O1	REAL300030879650	0	48	-1.0	-58.98	418.89	-4.48	-63.46
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030879651	0	45	-1.0	-60.64	402.12	-7.13	-67.77
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(C)O)O1	REAL300030879652	0	50	-1.0	-58.47	432.17	-5.51	-63.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=C(C)CC2)O1	REAL300030879653	0	48	-1.0	-55.51	413.95	-2.09	-57.60
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](OC)C2)O1	REAL300030879654	0	48	-1.0	-57.82	419.68	-4.52	-62.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)[C@@H](C)CO)O1	REAL300030879655	0	50	-1.0	-57.56	416.84	-5.27	-62.83
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030879656	0	47	-1.0	-56.89	405.11	-6.19	-63.08
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(C)C2)O1	REAL300030879657	0	50	-1.0	-56.67	422.55	-2.44	-59.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030879658	0	47	-1.0	-58.00	407.00	-3.22	-61.22
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C2CC2)O1	REAL300030879659	0	48	-1.0	-58.40	422.03	-2.22	-60.62
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCCO)O1	REAL300030879660	0	50	-1.0	-58.76	433.28	-5.56	-64.32
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=C2)O1	REAL300030879661	0	44	-1.0	-58.58	402.20	-4.63	-63.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030879662	0	50	-1.0	-56.34	419.63	-3.15	-59.49
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)OC)O1	REAL300030879663	0	43	-1.0	-61.01	394.96	-5.47	-66.48
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(=O)OC)O1	REAL300030879664	0	46	-1.0	-60.82	411.60	-4.91	-65.73
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CCC)O1	REAL300030879665	0	52	-1.0	-56.55	435.86	-2.61	-59.16
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)C2CC2)O1	REAL300030879666	0	48	-1.0	-57.86	421.82	-6.67	-64.53
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)OC)O1	REAL300030879667	0	50	-1.0	-58.61	432.99	-4.87	-63.48
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)OC)O1	REAL300030879668	0	47	-1.0	-59.78	415.31	-5.78	-65.56
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879669	0	44	-1.0	-56.83	390.80	-4.51	-61.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030879670	0	47	-1.0	-56.89	414.66	-3.28	-60.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCCO)O1	REAL300030879671	0	50	-1.0	-59.28	433.83	-6.67	-65.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030879672	0	44	-1.0	-64.19	403.94	-4.32	-68.51
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(OC)C2)O1	REAL300030879673	0	48	-1.0	-57.70	422.74	-5.28	-62.98
C#CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1)C(C)C	REAL300030879674	0	48	-1.0	-58.96	422.48	-3.22	-62.18
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879675	0	45	-1.0	-55.70	407.42	-3.65	-59.35
C#CC(CCC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879676	0	48	-1.0	-55.60	428.91	-2.88	-58.48
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC3CC32)O1	REAL300030879677	0	48	-1.0	-56.58	411.59	-2.83	-59.41
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030879678	0	48	-1.0	-57.79	412.83	-6.06	-63.85
C#CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879679	0	46	-1.0	-55.54	414.10	-1.83	-57.37
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(CC)CO)O1	REAL300030879680	0	50	-1.0	-57.38	425.77	-5.19	-62.57
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(=O)OC)O1	REAL300030879681	0	46	-1.0	-61.16	417.01	-4.82	-65.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030879682	0	47	-1.0	-56.49	405.84	-3.59	-60.08
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOCC2)O1	REAL300030879683	0	48	-1.0	-57.71	413.11	-5.47	-63.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CC#N)O1	REAL300030879684	0	47	-1.0	-68.10	415.16	-3.76	-71.86
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(C)O)O1	REAL300030879685	0	50	-1.0	-56.65	421.90	-6.34	-62.99
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030879686	0	41	-1.0	-63.19	382.38	-5.08	-68.27
C#CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879687	0	48	-1.0	-58.96	431.83	-2.75	-61.71
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)COC)O1	REAL300030879688	0	47	-1.0	-56.84	409.87	-5.84	-62.68
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](O)CC)O1	REAL300030879689	0	47	-1.0	-58.49	414.54	-7.33	-65.82
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(N)=O)O1	REAL300030879690	0	47	-1.0	-59.19	414.29	-7.98	-67.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCCC2)O1	REAL300030879691	0	48	-1.0	-56.27	412.17	-3.21	-59.48
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030879692	0	43	-1.0	-58.65	389.64	-4.68	-63.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C#N)O1	REAL300030879693	0	47	-1.0	-60.73	418.31	-3.87	-64.60
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(C)C)O1	REAL300030879694	0	52	-1.0	-56.46	436.03	-2.93	-59.39
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C[NH+](C)C)O1	REAL300030879695	0	52	0.0	-88.59	431.38	-3.59	-92.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CN(C)C)O1	REAL300030879695	1	51	-1.0	-56.44	430.44	-6.06	-62.50
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(=O)NC)O1	REAL300030879696	0	47	-1.0	-63.98	414.61	-7.38	-71.36
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879697	0	45	-1.0	-58.99	410.33	-3.53	-62.52
C=CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879698	0	50	-1.0	-56.86	427.72	-3.08	-59.94
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030879699	0	47	-1.0	-56.87	407.83	-3.58	-60.45
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CCO)O1	REAL300030879700	0	50	-1.0	-59.27	432.24	-6.84	-66.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CCO)O1	REAL300030879701	0	50	-1.0	-57.51	425.79	-6.70	-64.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)OC)O1	REAL300030879702	0	50	-1.0	-56.78	426.66	-5.28	-62.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CC)O1	REAL300030879703	0	52	-1.0	-56.63	433.28	-2.99	-59.62
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879704	0	47	-1.0	-57.10	417.47	-3.61	-60.71
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2CCC2)O1	REAL300030879705	0	49	-1.0	-56.77	424.28	-7.15	-63.92
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+]2CCC2)O1	REAL300030879705	1	50	0.0	-83.64	428.97	-3.86	-87.50
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(N)=O)CC2)O1	REAL300030879706	0	45	-1.0	-59.69	404.09	-8.15	-67.84
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C2CC2)O1	REAL300030879707	0	50	-1.0	-56.15	412.05	-3.23	-59.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030879708	0	47	-1.0	-56.87	410.08	-3.64	-60.51
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030879709	0	47	-1.0	-56.48	405.84	-3.59	-60.07
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCF)O1	REAL300030879710	0	46	-1.0	-58.67	411.13	-3.91	-62.58
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)COCC)O1	REAL300030879711	0	50	-1.0	-58.23	434.00	-4.77	-63.00
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3CC3C2)O1	REAL300030879712	0	48	-1.0	-56.77	415.96	-2.94	-59.71
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)OC)O1	REAL300030879713	0	50	-1.0	-56.85	436.26	-5.00	-61.85
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2COC2)O1	REAL300030879714	0	48	-1.0	-57.78	410.61	-4.76	-62.54
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030879715	0	47	-1.0	-63.41	416.88	-6.03	-69.44
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030879716	0	44	-1.0	-59.47	389.90	-8.14	-67.61
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C2CC2)O1	REAL300030879717	0	48	-1.0	-58.18	425.47	-6.59	-64.77
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(=O)OC)O1	REAL300030879718	0	46	-1.0	-57.94	413.88	-4.82	-62.76
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879719	0	47	-1.0	-56.91	417.12	-3.42	-60.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2C)O1	REAL300030879720	0	48	-1.0	-57.38	413.54	-5.12	-62.50
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COC(C)C2)O1	REAL300030879721	0	48	-1.0	-58.18	417.08	-5.47	-63.65
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CC)CCC2)O1	REAL300030879722	0	50	-1.0	-56.17	414.93	-2.94	-59.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)[NH+](C)C)O1	REAL300030879723	0	52	0.0	-79.75	431.71	-3.46	-83.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)N(C)C)O1	REAL300030879723	1	51	-1.0	-56.66	429.91	-5.86	-62.52
C#CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879724	0	46	-1.0	-59.34	422.55	-5.00	-64.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CCO)CC2)O1	REAL300030879725	0	48	-1.0	-57.72	417.59	-6.95	-64.67
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C#N)CC2)O1	REAL300030879726	0	45	-1.0	-61.67	411.24	-3.79	-65.46
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)COC)O1	REAL300030879727	0	47	-1.0	-58.26	412.15	-5.74	-64.00
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879728	0	47	-1.0	-56.93	417.46	-3.63	-60.56
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C)O1	REAL300030879729	0	43	-1.0	-56.83	378.00	-5.04	-61.87
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879730	0	49	-1.0	-56.95	426.05	-3.27	-60.22
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCO2)O1	REAL300030879731	0	48	-1.0	-57.46	418.46	-5.30	-62.76
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030879732	0	41	-1.0	-58.25	372.66	-8.91	-67.16
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879733	0	46	-1.0	-56.87	404.55	-4.05	-60.92
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)C)O1	REAL300030879734	0	49	-1.0	-56.67	422.11	-3.54	-60.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CO)O1	REAL300030879735	0	47	-1.0	-58.12	411.00	-7.37	-65.49
CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879736	0	52	-1.0	-57.08	447.54	-2.49	-59.57
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)O)O1	REAL300030879737	0	44	-1.0	-60.60	393.94	-8.13	-68.73
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCOCC)O1	REAL300030879738	0	50	-1.0	-58.50	438.57	-4.79	-63.29
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)CC)O1	REAL300030879739	0	49	-1.0	-56.68	401.49	-4.01	-60.69
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCC2)O1	REAL300030879740	0	50	-1.0	-56.98	426.86	-2.93	-59.91
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(=O)NC)O1	REAL300030879741	0	47	-1.0	-63.79	421.16	-7.31	-71.10
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030879742	0	48	-1.0	-58.18	412.99	-5.46	-63.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030879743	0	45	-1.0	-57.68	397.14	-6.13	-63.81
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879744	0	47	-1.0	-56.73	414.20	-3.58	-60.31
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2(C)C)O1	REAL300030879745	0	50	-1.0	-56.83	426.07	-3.00	-59.83
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CCC2)O1	REAL300030879746	0	50	-1.0	-56.54	428.35	-2.89	-59.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(F)CCC2)O1	REAL300030879747	0	47	-1.0	-57.16	415.62	-3.48	-60.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCNC(C)=O)O1	REAL300030879748	0	47	-1.0	-64.05	422.36	-7.25	-71.30
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030879749	0	47	-1.0	-56.77	409.79	-3.53	-60.30
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)C)O1	REAL300030879750	0	52	-1.0	-56.62	438.28	-3.16	-59.78
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCC#N)O1	REAL300030879751	0	47	-1.0	-63.96	425.36	-3.53	-67.49
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CO)C(C)C)O1	REAL300030879752	0	50	-1.0	-57.63	425.73	-6.93	-64.56
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030879753	0	44	-1.0	-59.47	389.90	-8.14	-67.61
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CC)CO)O1	REAL300030879754	0	47	-1.0	-57.90	408.80	-7.46	-65.36
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)CO)O1	REAL300030879755	0	47	-1.0	-58.14	411.00	-7.38	-65.52
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030879756	0	44	-1.0	-58.69	393.90	-8.14	-66.83
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030879757	0	44	-1.0	-58.63	393.77	-8.14	-66.77
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CCC2)O1	REAL300030879758	0	50	-1.0	-56.70	424.80	-3.05	-59.75
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CC)CC2)O1	REAL300030879759	0	47	-1.0	-56.44	405.34	-3.61	-60.05
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(F)C2)O1	REAL300030879760	0	47	-1.0	-58.32	415.37	-3.65	-61.97
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(C)CC2)O1	REAL300030879761	0	50	-1.0	-56.62	431.01	-2.92	-59.54
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)[C@H](C)CO)O1	REAL300030879762	0	50	-1.0	-57.61	420.53	-5.35	-62.96
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879763	0	39	-1.0	-58.35	367.32	-5.11	-63.46
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030879764	0	47	-1.0	-63.41	416.88	-6.03	-69.44
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2C)O1	REAL300030879765	0	50	-1.0	-56.42	422.77	-2.71	-59.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC=C(C)C)O1	REAL300030879766	0	50	-1.0	-57.16	435.26	-2.82	-59.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C2CC2)O1	REAL300030879767	0	48	-1.0	-57.01	426.53	-2.52	-59.53
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)OC)O1	REAL300030879768	0	41	-1.0	-57.80	371.25	-4.54	-62.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030879769	0	42	-1.0	-58.76	378.02	-4.49	-63.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030879770	0	45	-1.0	-57.62	394.15	-3.30	-60.92
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCC)O1	REAL300030879771	0	49	-1.0	-56.77	422.41	-3.33	-60.10
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2CC)O1	REAL300030879772	0	47	-1.0	-56.73	415.74	-3.33	-60.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCC)C2CC2)O1	REAL300030879773	0	50	-1.0	-56.44	427.89	-1.62	-58.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC(O)C2)O1	REAL300030879774	0	48	-1.0	-57.40	414.54	-6.10	-63.50
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879775	0	45	-1.0	-55.96	408.82	-2.21	-58.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCOC)O1	REAL300030879776	0	50	-1.0	-56.93	430.46	-3.65	-60.58
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC=C(C)C2)O1	REAL300030879777	0	48	-1.0	-55.44	413.98	-2.12	-57.56
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(OCC)C(C)C)O1	REAL300030879778	0	50	-1.0	-56.99	428.80	-2.32	-59.31
CCCC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030879779	0	34	-1.0	-59.58	318.27	-7.67	-67.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NN(C)C(=O)OC)O1	REAL300030879780	0	45	-1.0	-56.22	407.01	-5.89	-62.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(C)C)O1	REAL300030879781	0	52	-1.0	-56.55	416.24	-3.45	-60.00
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=N2)O1	REAL300030879782	0	43	-1.0	-64.01	396.88	-8.01	-72.02
C=CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879783	0	48	-1.0	-58.24	422.11	-6.94	-65.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030879784	0	45	-1.0	-57.68	397.14	-6.13	-63.81
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030879785	0	47	-1.0	-56.85	414.20	-3.53	-60.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)O)O1	REAL300030879786	0	50	-1.0	-58.33	431.44	-6.80	-65.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(CO)C2)O1	REAL300030879787	0	48	-1.0	-59.17	421.38	-6.38	-65.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)COCC)O1	REAL300030879788	0	50	-1.0	-58.23	434.00	-4.77	-63.00
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CO)O1	REAL300030879789	0	47	-1.0	-58.97	413.27	-7.44	-66.41
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(=O)OC)O1	REAL300030879790	0	46	-1.0	-60.82	411.59	-4.92	-65.74
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCSC2)O1	REAL300030879791	0	45	-1.0	-58.13	402.34	-4.00	-62.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030879792	0	45	-1.0	-56.68	398.26	-3.68	-60.36
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CC)C2)O1	REAL300030879793	0	50	-1.0	-56.46	427.38	-2.18	-58.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CCC2)O1	REAL300030879794	0	50	-1.0	-56.67	419.82	-1.92	-58.59
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCOCC)O1	REAL300030879795	0	50	-1.0	-55.42	431.03	-3.60	-59.02
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030879796	0	47	-1.0	-56.92	405.11	-6.20	-63.12
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCCO)O1	REAL300030879797	0	50	-1.0	-59.58	437.46	-6.60	-66.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030879798	0	44	-1.0	-56.82	389.25	-4.25	-61.07
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)OCC)O1	REAL300030879799	0	46	-1.0	-60.72	416.82	-4.55	-65.27
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(O)CCC2)O1	REAL300030879800	0	48	-1.0	-57.64	418.19	-6.60	-64.24
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030879801	0	44	-1.0	-61.12	394.96	-8.77	-69.89
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=NO2)O1	REAL300030879802	0	43	-1.0	-62.41	396.42	-5.03	-67.44
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030879803	0	48	-1.0	-58.18	412.99	-5.46	-63.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CO)CC2)O1	REAL300030879804	0	48	-1.0	-59.51	425.79	-6.86	-66.37
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CC)CC2)O1	REAL300030879805	0	50	-1.0	-56.79	433.02	-2.85	-59.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)C(N)=O)O1	REAL300030879806	0	47	-1.0	-67.02	417.44	-7.99	-75.01
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)CC2C)O1	REAL300030879807	0	50	-1.0	-56.41	422.96	-2.02	-58.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)CC)O1	REAL300030879808	0	52	-1.0	-56.50	433.86	-2.96	-59.46
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)COC)O1	REAL300030879809	0	50	-1.0	-57.71	433.27	-4.97	-62.68
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(F)F)O1	REAL300030879810	0	43	-1.0	-59.61	395.20	-4.64	-64.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)O1	REAL300030879810	1	42	-2.0	-100.91	393.47	-5.01	-105.92
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CO)O1	REAL300030879811	0	50	-1.0	-58.71	428.40	-6.67	-65.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCO)O1	REAL300030879812	0	47	-1.0	-59.38	415.96	-7.39	-66.77
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030879813	0	49	-1.0	-56.75	419.05	-3.48	-60.23
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)O)O1	REAL300030879814	0	47	-1.0	-58.79	414.85	-7.34	-66.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CCC)O1	REAL300030879815	0	50	-1.0	-58.45	436.04	-6.55	-65.00
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)F)O1	REAL300030879816	0	46	-1.0	-59.65	410.40	-3.98	-63.63
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030879817	0	47	-1.0	-58.48	408.43	-4.90	-63.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)O1	REAL300030879818	0	45	-1.0	-68.12	410.80	-3.56	-71.68
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CC)O1	REAL300030879819	0	47	-1.0	-58.41	414.67	-7.32	-65.73
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC#N)O1	REAL300030879820	0	44	-1.0	-62.88	400.82	-4.44	-67.32
C=CC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879821	0	48	-1.0	-58.02	426.73	-5.27	-63.29
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CC2CC2)O1	REAL300030879822	0	48	-1.0	-57.04	428.04	-2.60	-59.64
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2CCCO2)O1	REAL300030879823	0	48	-1.0	-60.10	418.41	-5.32	-65.42
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC2CC2)O1	REAL300030879824	0	50	-1.0	-56.82	433.75	-1.36	-58.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCCO)O1	REAL300030879825	0	50	-1.0	-59.81	432.95	-5.44	-65.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030879826	0	48	-1.0	-58.05	417.01	-5.48	-63.53
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C2CC2)O1	REAL300030879827	0	50	-1.0	-56.74	431.07	-2.69	-59.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(C)C)O1	REAL300030879828	0	52	-1.0	-56.37	430.90	-2.82	-59.19
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2(C)C)O1	REAL300030879829	0	50	-1.0	-56.67	433.24	-2.92	-59.59
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](OC)C2)O1	REAL300030879830	0	48	-1.0	-57.65	422.73	-5.27	-62.92
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H]2C[C@H]2CC)O1	REAL300030879831	0	50	-1.0	-56.84	435.80	-2.59	-59.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@H]2O)O1	REAL300030879832	0	46	-1.0	-60.52	407.15	-9.57	-70.09
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030879833	0	45	-1.0	-62.57	402.03	-7.20	-69.77
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030879834	0	48	-1.0	-56.98	411.39	-6.22	-63.20
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2COC)O1	REAL300030879835	0	48	-1.0	-60.83	418.44	-4.40	-65.23
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879836	0	42	-1.0	-58.24	388.83	-4.30	-62.54
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=C(C)C)O1	REAL300030879837	0	47	-1.0	-56.92	413.72	-3.62	-60.54
C=CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879838	0	50	-1.0	-57.44	438.86	-2.71	-60.15
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN2)O1	REAL300030879839	0	45	-1.0	-58.50	406.20	-4.83	-63.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@](C)(O)C2)O1	REAL300030879840	0	48	-1.0	-58.27	420.21	-7.07	-65.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCC[C@H]2O)O1	REAL300030879841	0	48	-1.0	-59.63	415.94	-6.95	-66.58
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CF)CCC2)O1	REAL300030879842	0	47	-1.0	-56.41	401.20	-3.74	-60.15
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C(C)C)O1	REAL300030879843	0	50	-1.0	-56.66	434.81	-2.80	-59.46
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(F)C2)O1	REAL300030879844	0	47	-1.0	-56.66	413.46	-2.85	-59.51
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC=C(F)C2)O1	REAL300030879845	0	45	-1.0	-57.54	399.14	-2.65	-60.19
C=CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879846	0	48	-1.0	-56.97	418.82	-1.84	-58.81
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2(CO)CC2)O1	REAL300030879847	0	48	-1.0	-61.03	415.95	-5.96	-66.99
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)O)O1	REAL300030879848	0	50	-1.0	-59.70	436.39	-6.56	-66.26
C=CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879849	0	50	-1.0	-57.16	428.82	-2.88	-60.04
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCC2)O1	REAL300030879850	0	50	-1.0	-56.71	426.00	-3.01	-59.72
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879851	0	42	-1.0	-58.20	383.74	-4.56	-62.76
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C(C)C)O1	REAL300030879852	0	50	-1.0	-58.29	420.68	-2.43	-60.72
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(CC)C2)O1	REAL300030879853	0	50	-1.0	-58.25	428.56	-2.50	-60.75
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CC)O1	REAL300030879854	0	47	-1.0	-58.52	408.58	-2.90	-61.42
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCOC)O1	REAL300030879855	0	50	-1.0	-58.85	438.22	-4.98	-63.83
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)C)O1	REAL300030879856	0	52	-1.0	-56.90	443.61	-2.76	-59.66
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCOC)O1	REAL300030879857	0	50	-1.0	-57.73	434.58	-5.05	-62.78
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(O)CC)O1	REAL300030879858	0	50	-1.0	-58.69	435.62	-6.52	-65.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030879859	0	47	-1.0	-56.63	398.20	-3.89	-60.52
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CCC2)O1	REAL300030879860	0	48	-1.0	-56.64	411.98	-3.23	-59.87
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030879861	0	44	-1.0	-57.14	386.38	-4.50	-61.64
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879862	0	47	-1.0	-56.69	413.17	-2.44	-59.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCC3C2)O1	REAL300030879863	0	48	-1.0	-56.48	410.47	-2.39	-58.87
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)NCC)O1	REAL300030879864	0	47	-1.0	-63.25	420.60	-7.10	-70.35
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030879865	0	45	-1.0	-57.77	397.62	-3.78	-61.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030879866	0	45	-1.0	-58.89	407.13	-7.54	-66.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)OC)O1	REAL300030879867	0	49	-1.0	-58.92	430.78	-6.46	-65.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(C)CC)O1	REAL300030879868	0	52	-1.0	-56.01	422.29	-1.94	-57.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCSC)O1	REAL300030879869	0	44	-1.0	-57.94	406.28	-4.38	-62.32
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030879870	0	45	-1.0	-56.82	391.90	-3.94	-60.76
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C2CC2)O1	REAL300030879871	0	50	-1.0	-56.09	425.98	-2.62	-58.71
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C2CC2)C2CC2)O1	REAL300030879872	0	48	-1.0	-56.10	410.08	-1.88	-57.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CCCC2)O1	REAL300030879873	0	48	-1.0	-57.15	420.55	-2.93	-60.08
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879874	0	47	-1.0	-57.23	413.36	-2.45	-59.68
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(C)C2)O1	REAL300030879875	0	50	-1.0	-56.26	421.77	-2.95	-59.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2(C)C)O1	REAL300030879876	0	50	-1.0	-56.25	423.03	-3.08	-59.33
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879877	0	45	-1.0	-57.38	394.51	-7.63	-65.01
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2(C)C3)O1	REAL300030879878	0	48	-1.0	-57.38	411.79	-2.29	-59.67
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030879879	0	47	-1.0	-58.79	414.85	-7.34	-66.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(CO)C2)O1	REAL300030879880	0	48	-1.0	-59.82	421.37	-7.02	-66.84
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H](O)[C@@H](O)C2)O1	REAL300030879881	0	46	-1.0	-59.74	408.16	-10.22	-69.96
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCNC2=O)O1	REAL300030879882	0	45	-1.0	-60.03	397.67	-7.92	-67.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC(C)C)O1	REAL300030879883	0	50	-1.0	-57.13	437.04	-4.78	-61.91
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](OC)C2)O1	REAL300030879884	0	48	-1.0	-58.54	422.64	-5.25	-63.79
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030879885	0	44	-1.0	-56.82	394.34	-4.11	-60.93
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)OCC)O1	REAL300030879886	0	47	-1.0	-57.49	413.68	-2.77	-60.26
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030879887	0	44	-1.0	-56.82	394.34	-4.11	-60.93
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3(CC3)C2)O1	REAL300030879888	0	48	-1.0	-56.55	421.62	-2.85	-59.40
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@@H]2O)O1	REAL300030879889	0	46	-1.0	-59.91	406.14	-9.23	-69.14
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(O)C2)O1	REAL300030879890	0	48	-1.0	-59.68	421.15	-6.94	-66.62
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2C[C@@H](O)C2)O1	REAL300030879891	0	48	-1.0	-59.69	421.18	-6.94	-66.63
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CO)C2)O1	REAL300030879892	0	48	-1.0	-58.55	421.58	-6.97	-65.52
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030879893	0	48	-1.0	-58.05	417.01	-5.48	-63.53
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCC[C@H]2O)O1	REAL300030879894	0	48	-1.0	-58.12	414.29	-6.60	-64.72
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)COC)O1	REAL300030879895	0	50	-1.0	-56.27	427.36	-3.79	-60.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3C=CC2C3)O1	REAL300030879896	0	46	-1.0	-58.26	402.59	-2.40	-60.66
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2CO)O1	REAL300030879897	0	46	-1.0	-58.47	404.90	-6.08	-64.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)COC)O1	REAL300030879898	0	47	-1.0	-58.27	412.15	-5.74	-64.01
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)CC1	REAL300030879899	0	43	-1.0	-58.23	395.19	-3.70	-61.93
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC23CCC3)O1	REAL300030879900	0	48	-1.0	-59.01	415.46	-2.54	-61.55
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(C)C2)O1	REAL300030879901	0	50	-1.0	-56.58	426.26	-3.07	-59.65
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@]23C[C@H]2COC3)O1	REAL300030879902	0	46	-1.0	-58.59	402.92	-5.84	-64.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCF)O1	REAL300030879903	0	46	-1.0	-57.64	406.95	-2.86	-60.50
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COCC2C)O1	REAL300030879904	0	48	-1.0	-57.92	412.17	-5.36	-63.28
C#CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879905	0	48	-1.0	-55.41	421.35	-1.97	-57.38
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](CO)C2)O1	REAL300030879906	0	48	-1.0	-60.26	420.97	-6.97	-67.23
C#CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)CC1	REAL300030879907	0	46	-1.0	-58.02	417.73	-2.94	-60.96
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030879908	0	45	-1.0	-58.22	397.42	-6.81	-65.03
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030879909	0	45	-1.0	-58.62	400.32	-7.63	-66.25
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC2(C)CC)O1	REAL300030879910	0	50	-1.0	-56.27	430.08	-2.86	-59.13
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2COCCC2C)O1	REAL300030879911	0	48	-1.0	-58.29	402.14	-4.77	-63.06
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CCC2)O1	REAL300030879912	0	50	-1.0	-56.91	425.05	-1.54	-58.45
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(O)CC)O1	REAL300030879913	0	50	-1.0	-58.17	424.42	-6.65	-64.82
C#CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879914	0	46	-1.0	-56.59	416.34	-5.45	-62.04
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H]3C[C@]3(C)C2)O1	REAL300030879915	0	48	-1.0	-55.87	418.27	-2.09	-57.96
C#CC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030879916	0	44	-1.0	-60.84	408.02	-6.61	-67.45
C#CC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879917	0	46	-1.0	-59.81	410.40	-2.28	-62.09
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879918	0	47	-1.0	-56.46	396.68	-3.76	-60.22
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(C)(C)O)O1	REAL300030879919	0	50	-1.0	-58.13	424.66	-6.54	-64.67
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030879920	0	45	-1.0	-56.92	399.11	-3.01	-59.93
C=CCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879921	0	50	-1.0	-56.08	435.06	-1.53	-57.61
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)(C)C)O1	REAL300030879922	0	52	-1.0	-56.32	431.01	-3.11	-59.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030879923	0	42	-1.0	-59.69	383.14	-7.02	-66.71
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCCO2)O1	REAL300030879924	0	46	-1.0	-56.91	400.47	-4.62	-61.53
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030879925	0	48	-1.0	-59.23	417.76	-6.24	-65.47
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C)(C2)C3)O1	REAL300030879926	0	48	-1.0	-56.36	414.57	-3.39	-59.75
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3OCC[C@H]32)O1	REAL300030879927	0	46	-1.0	-61.88	401.29	-4.64	-66.52
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030879928	0	45	-1.0	-58.11	397.55	-6.87	-64.98
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2(O)CC2)O1	REAL300030879929	0	48	-1.0	-56.74	418.42	-4.99	-61.73
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)CO2)O1	REAL300030879930	0	46	-1.0	-61.80	409.58	-7.23	-69.03
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(C)C2)O1	REAL300030879931	0	50	-1.0	-55.94	420.66	-3.08	-59.02
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030879932	0	43	-1.0	-58.13	391.25	-4.01	-62.14
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CF)O1	REAL300030879933	0	44	-1.0	-61.25	400.36	-8.01	-69.26
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3(CC3)CO2)O1	REAL300030879934	0	46	-1.0	-58.01	409.94	-3.17	-61.18
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030879935	0	43	-1.0	-60.19	384.48	-4.89	-65.08
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(CC)CC)O1	REAL300030879936	0	52	-1.0	-56.40	419.00	-3.19	-59.59
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)O)O1	REAL300030879937	0	45	-1.0	-62.56	409.43	-8.54	-71.10
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(F)C2)O1	REAL300030879938	0	47	-1.0	-58.16	416.35	-3.43	-61.59
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CO)C(C)C)O1	REAL300030879939	0	50	-1.0	-57.82	427.94	-6.85	-64.67
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030879940	0	45	-1.0	-57.62	394.18	-2.90	-60.52
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2OC)O1	REAL300030879941	0	48	-1.0	-59.35	422.72	-5.27	-64.62
C=C1COCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879942	0	46	-1.0	-57.90	410.26	-5.73	-63.63
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)O1	REAL300030879943	0	47	-1.0	-59.34	411.93	-2.87	-62.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCNC2=O)O1	REAL300030879944	0	45	-1.0	-60.04	397.66	-7.91	-67.95
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(C)(C)C)O1	REAL300030879945	0	52	-1.0	-56.61	428.73	-3.21	-59.82
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CC(C)C)O1	REAL300030879946	0	52	-1.0	-56.73	437.34	-2.92	-59.65
C#CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030879947	0	46	-1.0	-59.06	411.32	-3.03	-62.09
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)CO)O1	REAL300030879948	0	50	-1.0	-58.31	428.97	-6.31	-64.62
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC23CC3)O1	REAL300030879949	0	48	-1.0	-57.12	410.44	-2.05	-59.17
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)COC2)O1	REAL300030879950	0	48	-1.0	-58.78	417.74	-5.66	-64.44
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)CO2)O1	REAL300030879951	0	46	-1.0	-58.40	405.00	-6.62	-65.02
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(F)C2)O1	REAL300030879952	0	47	-1.0	-57.24	404.85	-3.72	-60.96
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2(O)CC2)O1	REAL300030879953	0	48	-1.0	-58.32	421.62	-6.72	-65.04
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CC(C)C)O1	REAL300030879954	0	52	-1.0	-56.47	436.03	-2.93	-59.40
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(=O)N(C)C2)O1	REAL300030879955	0	45	-1.0	-59.60	404.86	-4.73	-64.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@@]2(C)O)O1	REAL300030879956	0	48	-1.0	-58.60	417.92	-6.83	-65.43
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CC)COC)O1	REAL300030879957	0	50	-1.0	-57.16	435.91	-4.90	-62.06
C#CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879958	0	46	-1.0	-58.33	419.81	-1.78	-60.11
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(OC)C2)O1	REAL300030879959	0	48	-1.0	-59.60	419.51	-4.49	-64.09
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)COC)O1	REAL300030879960	0	50	-1.0	-57.72	433.27	-4.97	-62.69
C=CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)CC1	REAL300030879961	0	48	-1.0	-56.26	417.23	-3.11	-59.37
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030879962	0	48	-1.0	-57.79	412.83	-6.06	-63.85
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(C)C)O1	REAL300030879963	0	50	-1.0	-58.15	431.22	-6.81	-64.96
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)O1	REAL300030879964	0	46	-1.0	-59.55	408.17	-10.25	-69.80
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CCO2)O1	REAL300030879965	0	46	-1.0	-59.53	405.29	-6.68	-66.21
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030879966	0	48	-1.0	-56.98	411.39	-6.22	-63.20
C=C1CC(N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030879967	0	48	-1.0	-56.49	416.69	-2.17	-58.66
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030879968	0	48	-1.0	-59.23	417.76	-6.24	-65.47
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030879969	0	47	-1.0	-56.75	402.19	-2.64	-59.39
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(O)CC)O1	REAL300030879970	0	50	-1.0	-58.24	428.57	-6.66	-64.90
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2C3CCC23)O1	REAL300030879971	0	48	-1.0	-57.25	417.09	-2.77	-60.02
CCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879972	0	52	-1.0	-56.79	443.92	-2.55	-59.34
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(O)CC)O1	REAL300030879973	0	50	-1.0	-57.02	428.71	-5.37	-62.39
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2(C)C)O1	REAL300030879974	0	48	-1.0	-56.51	412.28	-2.29	-58.80
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030879975	0	47	-1.0	-56.84	401.33	-2.61	-59.45
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030879976	0	47	-1.0	-56.84	401.33	-2.61	-59.45
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CF)C2)O1	REAL300030879977	0	47	-1.0	-58.73	416.64	-3.46	-62.19
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)[C@H](C)OC)O1	REAL300030879978	0	50	-1.0	-57.89	431.19	-4.91	-62.80
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C(C)CC2CO)O1	REAL300030879979	0	48	-1.0	-58.21	417.52	-6.12	-64.33
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)[C@@H](C)OC)O1	REAL300030879980	0	50	-1.0	-56.78	428.47	-4.97	-61.75
CC#CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030879981	0	48	-1.0	-57.31	429.01	-2.68	-59.99
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C#N)C2)O1	REAL300030879982	0	45	-1.0	-62.14	409.24	-3.91	-66.05
CCCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030879983	0	45	-1.0	-59.09	396.15	-6.26	-65.35
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879984	0	47	-1.0	-58.15	413.34	-5.95	-64.10
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879985	0	49	-1.0	-57.72	419.35	-3.56	-61.28
COCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879986	0	50	-1.0	-59.36	435.15	-5.20	-64.56
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030879987	0	52	0.0	-85.62	437.93	-3.76	-89.38
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C)O1	REAL300030879987	1	51	-1.0	-57.83	435.24	-6.09	-63.92
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879988	0	49	-1.0	-57.55	419.83	-3.58	-61.13
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030879989	0	50	-1.0	-57.25	423.10	-3.06	-60.31
CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879990	0	52	-1.0	-57.34	437.60	-2.78	-60.12
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030879991	0	52	-1.0	-57.15	428.51	-3.14	-60.29
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030879992	0	47	-1.0	-57.66	411.26	-3.34	-61.00
CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879993	0	50	-1.0	-58.08	435.19	-4.98	-63.06
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C#N)O1	REAL300030879994	0	47	-1.0	-62.27	420.15	-3.79	-66.06
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030879995	0	50	-1.0	-59.14	429.64	-6.72	-65.86
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030879996	0	43	-1.0	-57.28	376.85	-3.87	-61.15
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030879997	0	47	-1.0	-57.95	404.18	-2.93	-60.88
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879998	0	52	-1.0	-56.73	440.11	-1.53	-58.26
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030879999	0	49	-1.0	-57.11	418.28	-2.17	-59.28
COCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880000	0	50	-1.0	-56.25	427.43	-3.87	-60.12
CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880001	0	50	-1.0	-57.92	426.45	-5.36	-63.28
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030880002	0	49	-1.0	-57.25	416.16	-2.54	-59.79
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030880003	0	50	-1.0	-58.76	429.53	-2.50	-61.26
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030880004	0	50	-1.0	-57.16	425.24	-2.20	-59.36
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030880005	0	47	-1.0	-57.27	406.06	-2.60	-59.87
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880006	0	48	-1.0	-59.64	424.66	-1.81	-61.45
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)O)O1	REAL300030880007	0	50	-1.0	-60.96	428.35	-4.67	-65.63
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880008	0	52	-1.0	-56.64	432.62	-1.89	-58.53
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030880009	0	48	-1.0	-59.16	416.09	-6.33	-65.49
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030880010	0	48	-1.0	-57.45	411.03	-2.02	-59.47
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880011	0	49	-1.0	-57.15	418.78	-2.45	-59.60
CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880012	0	50	-1.0	-57.07	424.66	-1.69	-58.76
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030880013	0	47	-1.0	-59.77	413.49	-6.86	-66.63
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030880014	0	48	-1.0	-59.89	416.07	-6.33	-66.22
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC2)O1	REAL300030880015	0	45	-1.0	-57.90	404.25	-3.24	-61.14
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880016	0	45	-1.0	-56.86	405.43	-2.62	-59.48
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880017	0	46	-1.0	-57.14	397.11	-3.07	-60.21
CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880018	0	52	-1.0	-56.81	429.06	-1.91	-58.72
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880019	0	47	-1.0	-56.97	410.82	-2.63	-59.60
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880020	0	52	-1.0	-57.26	439.92	-1.56	-58.82
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880021	0	49	-1.0	-57.15	418.78	-2.45	-59.60
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880022	0	52	-1.0	-56.64	432.62	-1.89	-58.53
CCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880023	0	52	-1.0	-57.52	436.75	-1.73	-59.25
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880024	0	50	-1.0	-56.93	431.29	-1.57	-58.50
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030880025	0	47	-1.0	-57.34	411.08	-2.74	-60.08
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030880026	0	47	-1.0	-60.58	411.24	-2.88	-63.46
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880027	0	50	-1.0	-56.93	431.29	-1.57	-58.50
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030880028	0	47	-1.0	-57.45	405.17	-6.28	-63.73
COC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C1	REAL300030880029	0	48	-1.0	-57.65	421.77	-4.78	-62.43
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880030	0	48	-1.0	-56.45	423.70	-2.16	-58.61
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030880031	0	45	-1.0	-63.65	408.85	-3.48	-67.13
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCF)O1	REAL300030880032	0	46	-1.0	-58.76	403.88	-3.08	-61.84
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030880033	0	50	-1.0	-57.30	420.94	-2.12	-59.42
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880034	0	45	-1.0	-57.94	395.50	-5.82	-63.76
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030880035	0	48	-1.0	-59.86	409.85	-4.88	-64.74
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030880036	0	48	-1.0	-61.21	420.37	-6.43	-67.64
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030880037	0	50	-1.0	-57.46	423.35	-5.50	-62.96
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030880038	0	50	-1.0	-58.55	425.24	-2.53	-61.08
COC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880039	0	46	-1.0	-61.78	413.39	-4.92	-66.70
COC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880040	0	50	-1.0	-60.33	433.56	-5.09	-65.42
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880041	0	47	-1.0	-57.39	409.04	-3.82	-61.21
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030880042	0	50	-1.0	-57.45	432.90	-2.59	-60.04
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030880043	0	47	-1.0	-64.84	422.33	-3.77	-68.61
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880044	0	48	-1.0	-56.51	425.80	-3.10	-59.61
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030880045	0	50	-1.0	-57.29	424.23	-3.04	-60.33
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880046	0	44	-1.0	-64.05	400.84	-4.54	-68.59
COC[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880047	0	50	-1.0	-57.39	428.12	-5.15	-62.54
CC[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880048	0	50	-1.0	-59.24	432.92	-6.77	-66.01
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030880049	0	46	-1.0	-59.25	407.89	-4.00	-63.25
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880050	0	48	-1.0	-59.77	428.75	-2.98	-62.75
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030880051	0	50	-1.0	-57.72	426.21	-3.02	-60.74
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880052	0	50	-1.0	-57.93	435.90	-3.06	-60.99
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030880053	0	50	-1.0	-57.68	428.46	-3.09	-60.77
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030880054	0	50	-1.0	-57.29	424.23	-3.04	-60.33
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030880055	0	47	-1.0	-60.01	408.15	-7.45	-67.46
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880056	0	50	-1.0	-57.71	435.55	-2.87	-60.58
COCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880057	0	50	-1.0	-58.99	430.59	-5.19	-64.18
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880058	0	50	-1.0	-57.79	435.88	-3.08	-60.87
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C)O1	REAL300030880059	0	46	-1.0	-57.69	398.55	-4.24	-61.93
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880060	0	52	-1.0	-57.78	444.47	-2.72	-60.50
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880061	0	44	-1.0	-58.76	390.90	-8.23	-66.99
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880062	0	49	-1.0	-57.70	422.97	-3.50	-61.20
CC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880063	0	52	-1.0	-57.51	440.54	-2.99	-60.50
CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880064	0	50	-1.0	-58.94	429.39	-6.82	-65.76
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)O)O1	REAL300030880065	0	47	-1.0	-61.42	412.36	-7.58	-69.00
CCC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880066	0	52	-1.0	-57.25	419.73	-3.33	-60.58
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880067	0	48	-1.0	-58.21	415.39	-5.45	-63.66
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880068	0	50	-1.0	-57.56	432.63	-3.04	-60.60
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030880069	0	50	-1.0	-57.29	428.04	-2.84	-60.13
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030880070	0	47	-1.0	-60.07	408.14	-7.46	-67.53
CC[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880071	0	50	-1.0	-58.72	427.18	-6.91	-65.63
CC[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880072	0	50	-1.0	-58.67	429.26	-6.69	-65.36
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030880073	0	47	-1.0	-59.49	412.28	-7.59	-67.08
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030880074	0	47	-1.0	-59.16	412.03	-7.46	-66.62
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)CC1	REAL300030880075	0	50	-1.0	-57.29	423.73	-3.05	-60.34
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880076	0	42	-1.0	-58.93	385.57	-4.42	-63.35
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880077	0	44	-1.0	-58.33	389.50	-3.84	-62.17
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880078	0	45	-1.0	-59.58	396.41	-3.94	-63.52
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030880079	0	48	-1.0	-58.44	412.58	-2.75	-61.19
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880080	0	52	-1.0	-57.60	440.80	-2.78	-60.38
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880081	0	50	-1.0	-57.51	434.15	-2.77	-60.28
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880082	0	48	-1.0	-56.81	427.25	-1.66	-58.47
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030880083	0	37	-1.0	-60.36	336.65	-7.12	-67.48
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880084	0	48	-1.0	-58.21	415.39	-5.45	-63.66
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030880085	0	50	-1.0	-57.70	432.58	-2.97	-60.67
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CO)O1	REAL300030880086	0	50	-1.0	-59.54	431.52	-6.75	-66.29
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030880087	0	48	-1.0	-57.48	416.65	-3.13	-60.61
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030880088	0	50	-1.0	-57.76	423.49	-5.65	-63.41
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030880089	0	47	-1.0	-57.64	407.64	-3.69	-61.33
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030880090	0	47	-1.0	-61.65	413.21	-8.08	-69.73
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCO)O1	REAL300030880091	0	50	-1.0	-59.98	434.21	-6.71	-66.69
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030880092	0	52	-1.0	-57.36	437.30	-2.79	-60.15
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)O)O1	REAL300030880093	0	50	-1.0	-59.34	433.11	-6.66	-66.00
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030880094	0	50	-1.0	-58.34	430.58	-5.67	-64.01
CCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880095	0	50	-1.0	-58.96	432.92	-6.63	-65.59
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC#N)O1	REAL300030880096	0	47	-1.0	-63.33	419.01	-3.75	-67.08
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030880097	0	48	-1.0	-63.06	420.28	-6.51	-69.57
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880098	0	45	-1.0	-59.08	407.25	-3.75	-62.83
CC(C)=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880099	0	50	-1.0	-57.46	431.97	-2.92	-60.38
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880100	0	45	-1.0	-58.74	401.98	-3.88	-62.62
CCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880101	0	50	-1.0	-59.10	426.83	-2.21	-61.31
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030880102	0	50	-1.0	-57.18	416.44	-3.20	-60.38
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030880103	0	47	-1.0	-57.73	404.63	-3.82	-61.55
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880104	0	50	-1.0	-57.22	431.42	-1.75	-58.97
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030880105	0	48	-1.0	-58.38	415.88	-3.09	-61.47
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030880106	0	48	-1.0	-59.43	425.39	-6.85	-66.28
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030880107	0	48	-1.0	-57.42	410.23	-3.26	-60.68
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880108	0	50	-1.0	-56.18	427.49	-1.96	-58.14
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880109	0	48	-1.0	-58.48	421.76	-7.00	-65.48
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030880110	0	50	-1.0	-59.38	433.09	-6.66	-66.04
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880111	0	47	-1.0	-57.62	412.75	-3.55	-61.17
CCON(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880112	0	50	-1.0	-58.25	432.07	-2.21	-60.46
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880113	0	47	-1.0	-57.62	412.75	-3.55	-61.17
COC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880114	0	50	-1.0	-58.98	430.54	-5.19	-64.17
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)CC1	REAL300030880115	0	46	-1.0	-59.09	413.57	-3.14	-62.23
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030880116	0	48	-1.0	-58.75	415.66	-6.12	-64.87
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030880117	0	48	-1.0	-59.42	418.75	-7.07	-66.49
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030880118	0	50	-1.0	-57.27	415.05	-3.20	-60.47
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C1	REAL300030880119	0	48	-1.0	-57.54	417.36	-2.32	-59.86
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030880120	0	45	-1.0	-60.21	401.39	-6.32	-66.53
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030880121	0	48	-1.0	-58.90	415.93	-6.32	-65.22
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC(C)C)O2)C1	REAL300030880122	0	46	-1.0	-58.65	409.50	-3.33	-61.98
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030880123	0	46	-1.0	-60.69	402.73	-4.20	-64.89
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030880124	0	48	-1.0	-58.48	412.56	-2.35	-60.83
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030880125	0	50	-1.0	-57.31	420.45	-1.94	-59.25
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030880126	0	50	-1.0	-57.31	420.42	-1.95	-59.26
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030880127	0	50	-1.0	-57.31	420.42	-1.95	-59.26
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030880128	0	48	-1.0	-59.82	414.56	-5.70	-65.52
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880129	0	50	-1.0	-58.79	430.10	-5.39	-64.18
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880130	0	52	-1.0	-58.29	436.11	-2.99	-61.28
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880131	0	52	-1.0	-58.46	437.78	-3.02	-61.48
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030880132	0	50	-1.0	-58.56	428.21	-2.91	-61.47
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880133	0	46	-1.0	-58.51	394.44	-3.50	-62.01
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030880134	0	50	-1.0	-58.59	421.00	-2.36	-60.95
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880135	0	52	-1.0	-58.02	435.22	-1.74	-59.76
CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880136	0	52	-1.0	-58.10	433.11	-2.11	-60.21
CN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880137	0	50	-1.0	-57.95	422.88	-2.04	-59.99
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880138	0	52	-1.0	-57.70	435.55	-1.89	-59.59
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880139	0	48	-1.0	-57.45	422.19	-2.05	-59.50
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880140	0	49	-1.0	-57.94	414.05	-2.65	-60.59
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880141	0	50	-1.0	-57.55	427.59	-2.06	-59.61
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880142	0	52	-1.0	-57.70	435.55	-1.89	-59.59
CN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880143	0	50	-1.0	-58.34	422.11	-5.85	-64.19
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880144	0	48	-1.0	-58.84	412.49	-5.39	-64.23
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880145	0	50	-1.0	-58.30	425.99	-3.39	-61.69
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880146	0	47	-1.0	-64.60	417.57	-3.97	-68.57
CC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880147	0	50	-1.0	-60.94	425.10	-7.03	-67.97
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880148	0	49	-1.0	-58.28	413.19	-3.92	-62.20
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880149	0	47	-1.0	-59.66	407.85	-7.80	-67.46
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880150	0	52	-1.0	-58.32	439.74	-2.94	-61.26
CC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880151	0	50	-1.0	-60.07	429.10	-7.03	-67.10
C[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880152	0	50	-1.0	-60.94	425.10	-7.03	-67.97
C[C@@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880153	0	50	-1.0	-60.07	429.08	-7.03	-67.10
C[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880154	0	50	-1.0	-59.94	429.02	-7.03	-66.97
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880155	0	45	-1.0	-59.75	402.51	-3.99	-63.74
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880156	0	47	-1.0	-59.20	406.44	-3.42	-62.62
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880157	0	48	-1.0	-60.21	413.21	-3.38	-63.59
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030880158	0	40	-1.0	-60.66	353.61	-6.57	-67.23
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030880159	0	50	-1.0	-58.25	424.45	-3.12	-61.37
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880160	0	48	-1.0	-59.73	424.02	-3.19	-62.92
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880161	0	48	-1.0	-59.53	418.93	-3.45	-62.98
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030880162	0	50	-1.0	-58.67	421.57	-3.39	-62.06
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880163	0	50	-1.0	-58.26	429.55	-2.98	-61.24
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030880164	0	50	-1.0	-58.26	429.55	-2.98	-61.24
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880165	0	50	-1.0	-57.07	433.98	-5.20	-62.27
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880166	0	52	-1.0	-56.56	439.99	-2.81	-59.37
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C)O1	REAL300030880167	0	52	-1.0	-56.76	441.65	-2.84	-59.60
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030880168	0	50	-1.0	-56.86	432.08	-2.73	-59.59
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030880169	0	46	-1.0	-56.54	398.57	-3.30	-59.84
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030880170	0	50	-1.0	-56.90	424.82	-2.18	-59.08
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880171	0	52	-1.0	-56.24	439.10	-1.56	-57.80
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030880172	0	52	-1.0	-56.35	436.98	-1.93	-58.28
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030880173	0	50	-1.0	-56.19	426.74	-1.85	-58.04
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880174	0	52	-1.0	-56.01	439.43	-1.71	-57.72
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880175	0	48	-1.0	-55.64	426.07	-1.87	-57.51
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880176	0	49	-1.0	-56.10	417.93	-2.46	-58.56
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880177	0	50	-1.0	-55.83	431.46	-1.88	-57.71
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880178	0	52	-1.0	-56.01	439.43	-1.71	-57.72
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030880179	0	50	-1.0	-56.56	425.99	-5.67	-62.23
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880180	0	48	-1.0	-57.15	416.32	-5.21	-62.36
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880181	0	50	-1.0	-56.57	429.86	-3.21	-59.78
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880182	0	47	-1.0	-62.91	421.44	-3.78	-66.69
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030880183	0	50	-1.0	-59.27	428.96	-6.85	-66.12
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C)O1	REAL300030880184	0	49	-1.0	-56.86	419.35	-3.63	-60.49
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880185	0	47	-1.0	-57.97	411.72	-7.62	-65.59
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880186	0	52	-1.0	-56.59	443.61	-2.76	-59.35
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)O)O1	REAL300030880187	0	50	-1.0	-60.27	433.01	-6.84	-67.11
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030880188	0	50	-1.0	-59.21	428.96	-6.85	-66.06
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030880189	0	50	-1.0	-60.35	433.00	-6.84	-67.19
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030880190	0	50	-1.0	-58.38	432.84	-6.85	-65.23
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880191	0	45	-1.0	-58.11	406.39	-3.81	-61.92
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880192	0	47	-1.0	-57.39	410.32	-3.23	-60.62
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880193	0	48	-1.0	-58.48	417.08	-3.19	-61.67
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030880194	0	40	-1.0	-59.21	357.33	-6.37	-65.58
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030880195	0	50	-1.0	-56.51	428.32	-2.95	-59.46
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880196	0	48	-1.0	-58.00	427.90	-3.01	-61.01
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030880197	0	48	-1.0	-57.86	422.80	-3.27	-61.13
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030880198	0	50	-1.0	-56.87	425.45	-3.21	-60.08
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880199	0	50	-1.0	-56.57	433.41	-2.81	-59.38
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880200	0	50	-1.0	-56.57	433.41	-2.81	-59.38
CC(CC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1)CC(C)(C)C	REAL300030880201	0	49	-1.0	-59.62	407.00	-4.74	-64.36
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880202	0	46	-1.0	-60.55	409.06	-7.82	-68.37
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880203	0	48	-1.0	-60.02	415.06	-5.42	-65.44
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880204	0	48	-1.0	-59.95	415.55	-5.45	-65.40
O=S(=O)(CCCS(=O)(=O)NCC1CC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880205	0	46	-1.0	-60.25	407.16	-5.34	-65.59
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880206	0	42	-1.0	-60.09	373.62	-5.92	-66.01
O=S(=O)(CCCS(=O)(=O)N1CCCC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880207	0	46	-1.0	-60.29	399.90	-4.79	-65.08
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880208	0	48	-1.0	-59.73	414.17	-4.17	-63.90
CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880209	0	48	-1.0	-59.84	412.06	-4.54	-64.38
CN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880210	0	46	-1.0	-59.64	401.82	-4.47	-64.11
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880211	0	48	-1.0	-59.45	414.51	-4.32	-63.77
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880212	0	44	-1.0	-59.16	401.14	-4.48	-63.64
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880213	0	45	-1.0	-59.69	393.01	-5.08	-64.77
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880214	0	46	-1.0	-59.34	406.54	-4.49	-63.83
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880215	0	48	-1.0	-59.45	414.51	-4.32	-63.77
CN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880216	0	46	-1.0	-59.94	401.07	-8.28	-68.22
O=S(=O)(CCCS(=O)(=O)N1CCOC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880217	0	44	-1.0	-60.00	390.83	-7.80	-67.80
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880218	0	46	-1.0	-60.02	404.94	-5.82	-65.84
N#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880219	0	43	-1.0	-66.37	396.54	-6.40	-72.77
CC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880220	0	46	-1.0	-62.69	404.05	-9.46	-72.15
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880221	0	45	-1.0	-60.30	394.43	-6.25	-66.55
O=S(=O)(CCCS(=O)(=O)NCCO)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880222	0	43	-1.0	-61.41	386.80	-10.23	-71.64
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880223	0	48	-1.0	-60.03	418.69	-5.37	-65.40
CC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880224	0	46	-1.0	-61.88	408.04	-9.46	-71.34
C[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880225	0	46	-1.0	-62.69	404.05	-9.46	-72.15
C[C@@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880226	0	46	-1.0	-64.01	407.90	-9.43	-73.44
C[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880227	0	46	-1.0	-61.82	407.92	-9.46	-71.28
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880228	0	41	-1.0	-61.53	381.46	-6.42	-67.95
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880229	0	43	-1.0	-60.94	385.40	-5.85	-66.79
O=S(=O)(CCCS(=O)(=O)N1CCCO1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880230	0	44	-1.0	-62.11	391.97	-5.78	-67.89
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880231	0	36	-1.0	-62.36	332.56	-9.00	-71.36
O=S(=O)(CCCS(=O)(=O)NC1CCC1)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880232	0	46	-1.0	-60.23	403.22	-5.54	-65.77
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880233	0	44	-1.0	-61.45	402.97	-5.62	-67.07
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880234	0	44	-1.0	-61.33	397.88	-5.88	-67.21
CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C3CCCO3)O2)CC1	REAL300030880235	0	46	-1.0	-60.58	400.34	-5.80	-66.38
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880236	0	46	-1.0	-60.19	408.30	-5.40	-65.59
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030880237	0	46	-1.0	-60.19	408.30	-5.40	-65.59
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030880238	0	50	-1.0	-58.06	419.35	-2.02	-60.08
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030880239	0	44	-1.0	-60.12	378.29	-5.10	-65.22
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880240	0	47	-1.0	-57.71	402.96	-2.75	-60.46
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880241	0	50	-1.0	-57.28	422.35	-1.91	-59.19
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880242	0	50	-1.0	-57.60	421.49	-3.19	-60.79
O=S(=O)(CCCS(=O)(=O)NCCO)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880243	0	48	-1.0	-59.08	416.14	-7.06	-66.14
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880244	0	46	-1.0	-59.08	410.80	-3.25	-62.33
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880245	0	48	-1.0	-58.45	414.74	-2.68	-61.13
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030880246	0	41	-1.0	-59.89	361.90	-5.83	-65.72
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CCCC2=CC=CS2)O1	REAL300030880247	0	41	-1.0	-60.80	389.90	-4.77	-65.57
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC)O1	REAL300030880248	0	45	-1.0	-58.60	407.45	-8.03	-66.63
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC)O1	REAL300030880249	0	47	-1.0	-58.07	413.46	-5.62	-63.69
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030880250	0	50	0.0	-86.28	432.03	-5.81	-92.09
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C)O1	REAL300030880250	1	49	-1.0	-58.16	429.53	-8.28	-66.44
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C)O1	REAL300030880251	0	47	-1.0	-58.32	415.12	-5.66	-63.98
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030880252	0	48	-1.0	-57.76	417.21	-5.12	-62.88
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CC)O1	REAL300030880253	0	50	-1.0	-58.02	431.88	-4.98	-63.00
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030880254	0	50	-1.0	-57.99	428.05	-5.20	-63.19
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030880255	0	45	-1.0	-58.36	405.55	-5.55	-63.91
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C#N)O1	REAL300030880256	0	45	-1.0	-63.10	414.46	-6.00	-69.10
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030880257	0	41	-1.0	-57.92	371.14	-6.08	-64.00
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030880258	0	45	-1.0	-58.49	398.29	-4.99	-63.48
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880259	0	50	-1.0	-57.49	434.39	-3.74	-61.23
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC)O1	REAL300030880260	0	47	-1.0	-57.82	412.56	-4.38	-62.20
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030880261	0	47	-1.0	-58.01	410.45	-4.74	-62.75
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030880262	0	48	-1.0	-59.48	423.81	-4.71	-64.19
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030880263	0	48	-1.0	-57.97	419.53	-4.40	-62.37
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030880264	0	45	-1.0	-57.74	400.21	-4.67	-62.41
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880265	0	46	-1.0	-60.13	418.81	-3.87	-64.00
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880266	0	50	-1.0	-58.46	429.69	-4.03	-62.49
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030880267	0	46	-1.0	-59.58	410.19	-8.39	-67.97
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030880268	0	46	-1.0	-58.20	405.31	-4.21	-62.41
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880269	0	47	-1.0	-57.55	412.89	-4.52	-62.07
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CC2)O1	REAL300030880270	0	48	-1.0	-57.50	416.99	-3.99	-61.49
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030880271	0	45	-1.0	-60.14	407.59	-8.93	-69.07
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030880272	0	46	-1.0	-60.46	410.18	-8.39	-68.85
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880273	0	43	-1.0	-57.19	399.53	-4.68	-61.87
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC)O1	REAL300030880274	0	44	-1.0	-57.75	391.39	-5.28	-63.03
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(C)C)O1	REAL300030880275	0	50	-1.0	-57.54	423.34	-4.11	-61.65
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880276	0	45	-1.0	-57.36	404.93	-4.70	-62.06
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880277	0	50	-1.0	-57.73	434.06	-3.63	-61.36
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880278	0	47	-1.0	-57.55	412.89	-4.52	-62.07
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880279	0	50	-1.0	-58.46	429.69	-4.03	-62.49
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC)O1	REAL300030880280	0	50	-1.0	-58.02	430.90	-3.79	-61.81
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880281	0	48	-1.0	-57.34	425.43	-3.62	-60.96
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880282	0	48	-1.0	-57.34	425.43	-3.62	-60.96
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030880283	0	45	-1.0	-58.09	399.45	-8.48	-66.57
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(OC)C2)O1	REAL300030880284	0	46	-1.0	-58.05	415.88	-6.95	-65.00
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880285	0	46	-1.0	-56.84	417.81	-4.23	-61.07
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030880286	0	43	-1.0	-64.18	403.00	-5.55	-69.73
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCF)O1	REAL300030880287	0	44	-1.0	-59.13	397.98	-5.14	-64.27
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030880288	0	48	-1.0	-57.84	415.08	-4.18	-62.02
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880289	0	43	-1.0	-58.77	389.78	-8.02	-66.79
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030880290	0	46	-1.0	-60.39	403.99	-6.94	-67.33
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030880291	0	46	-1.0	-61.98	414.65	-8.63	-70.61
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030880292	0	48	-1.0	-59.30	419.53	-4.71	-64.01
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880293	0	45	-1.0	-58.08	403.33	-6.03	-64.11
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030880294	0	48	-1.0	-58.08	427.19	-4.78	-62.86
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030880295	0	45	-1.0	-65.39	416.42	-5.83	-71.22
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880296	0	46	-1.0	-56.98	419.94	-5.17	-62.15
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030880297	0	48	-1.0	-57.70	418.38	-5.11	-62.81
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880298	0	42	-1.0	-64.57	394.96	-6.61	-71.18
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030880299	0	44	-1.0	-59.98	402.17	-6.20	-66.18
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880300	0	46	-1.0	-60.27	422.86	-5.05	-65.32
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030880301	0	48	-1.0	-58.12	420.36	-5.09	-63.21
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880302	0	48	-1.0	-58.46	430.00	-5.13	-63.59
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030880303	0	48	-1.0	-57.89	421.57	-5.18	-63.07
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030880304	0	48	-1.0	-57.70	418.39	-5.10	-62.80
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030880305	0	45	-1.0	-60.76	402.44	-9.66	-70.42
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880306	0	48	-1.0	-58.14	429.65	-4.94	-63.08
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880307	0	48	-1.0	-58.26	429.99	-5.14	-63.40
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C)O1	REAL300030880308	0	44	-1.0	-58.37	392.83	-6.45	-64.82
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880309	0	50	-1.0	-58.18	438.58	-4.79	-62.97
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880310	0	42	-1.0	-59.49	385.19	-10.43	-69.92
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880311	0	47	-1.0	-58.13	417.08	-5.57	-63.70
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)C)O1	REAL300030880312	0	50	-1.0	-58.08	434.65	-5.05	-63.13
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)O)O1	REAL300030880313	0	45	-1.0	-60.00	406.44	-9.66	-69.66
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)CC)O1	REAL300030880314	0	50	-1.0	-57.95	414.02	-5.51	-63.46
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880315	0	46	-1.0	-60.20	408.57	-7.73	-67.93
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880316	0	48	-1.0	-57.92	426.73	-5.10	-63.02
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030880317	0	48	-1.0	-58.02	422.32	-5.04	-63.06
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030880318	0	45	-1.0	-60.81	402.43	-9.65	-70.46
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030880319	0	45	-1.0	-59.99	406.44	-9.66	-69.65
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030880320	0	45	-1.0	-59.92	406.31	-9.66	-69.58
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CC)CC2)O1	REAL300030880321	0	48	-1.0	-57.67	418.70	-5.11	-62.78
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880322	0	40	-1.0	-59.64	379.85	-6.63	-66.27
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)OC)O1	REAL300030880323	0	42	-1.0	-58.99	383.78	-6.05	-65.04
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880324	0	43	-1.0	-60.04	390.55	-6.00	-66.04
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030880325	0	46	-1.0	-58.89	406.68	-4.82	-63.71
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880326	0	50	-1.0	-58.04	434.95	-4.85	-62.89
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2CC)O1	REAL300030880327	0	48	-1.0	-58.00	428.27	-4.84	-62.84
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880328	0	46	-1.0	-57.23	421.36	-3.73	-60.96
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030880329	0	35	-1.0	-60.82	330.80	-9.19	-70.01
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880330	0	46	-1.0	-60.20	408.57	-7.73	-67.93
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030880331	0	48	-1.0	-58.15	426.73	-5.03	-63.18
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030880332	0	46	-1.0	-57.95	410.80	-5.20	-63.15
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030880333	0	45	-1.0	-58.13	401.79	-5.75	-63.88
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030880334	0	45	-1.0	-62.32	407.51	-10.28	-72.60
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030880335	0	50	-1.0	-58.02	431.59	-4.99	-63.01
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC#N)O1	REAL300030880336	0	45	-1.0	-63.91	413.27	-5.95	-69.86
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030880337	0	46	-1.0	-63.83	414.56	-8.72	-72.55
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880338	0	43	-1.0	-59.57	401.36	-5.82	-65.39
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=C(C)C)O1	REAL300030880339	0	48	-1.0	-58.18	426.25	-5.13	-63.31
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880340	0	43	-1.0	-59.51	396.27	-6.08	-65.59
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CC)O1	REAL300030880341	0	48	-1.0	-59.82	421.11	-4.41	-64.23
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030880342	0	48	-1.0	-57.92	410.73	-5.40	-63.32
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030880343	0	45	-1.0	-58.44	398.91	-6.02	-64.46
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880344	0	48	-1.0	-57.98	425.71	-3.96	-61.94
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030880345	0	46	-1.0	-59.12	410.16	-5.30	-64.42
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030880346	0	46	-1.0	-60.16	419.67	-9.06	-69.22
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030880347	0	46	-1.0	-58.11	404.51	-5.47	-63.58
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880348	0	48	-1.0	-58.60	425.90	-3.96	-62.56
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880349	0	46	-1.0	-59.23	416.04	-9.21	-68.44
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880350	0	45	-1.0	-58.09	406.87	-5.62	-63.71
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030880351	0	45	-1.0	-58.09	406.87	-5.62	-63.71
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(COCC)O2)CC1	REAL300030880352	0	44	-1.0	-59.50	407.71	-5.21	-64.71
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030880353	0	46	-1.0	-59.42	409.95	-8.31	-67.73
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030880354	0	46	-1.0	-59.93	412.86	-9.14	-69.07
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030880355	0	48	-1.0	-57.78	409.21	-5.26	-63.04
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(COCC)O2)C1	REAL300030880356	0	46	-1.0	-57.63	412.15	-4.55	-62.18
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030880357	0	43	-1.0	-61.02	395.67	-8.53	-69.55
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030880358	0	46	-1.0	-59.42	410.08	-8.38	-67.80
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(COCC)O2)C1	REAL300030880359	0	44	-1.0	-59.45	403.78	-5.53	-64.98
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030880360	0	44	-1.0	-61.41	397.02	-6.41	-67.82
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030880361	0	46	-1.0	-58.93	406.71	-4.41	-63.34
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030880362	0	48	-1.0	-58.09	414.73	-4.14	-62.23
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030880363	0	48	-1.0	-58.14	413.86	-4.12	-62.26
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030880364	0	48	-1.0	-58.14	413.86	-4.12	-62.26
CCOCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030880365	0	46	-1.0	-60.34	408.68	-7.77	-68.11
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880366	0	47	-1.0	-57.81	401.09	-2.90	-60.71
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880367	0	50	-1.0	-57.11	419.81	-2.02	-59.13
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880368	0	50	-1.0	-57.41	418.95	-3.30	-60.71
O=S(=O)(CCCS(=O)(=O)NCCO)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880369	0	48	-1.0	-58.83	413.60	-7.18	-66.01
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880370	0	46	-1.0	-58.96	408.26	-3.37	-62.33
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880371	0	48	-1.0	-58.24	412.20	-2.79	-61.03
NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030880372	0	41	-1.0	-60.05	359.21	-5.93	-65.98
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880373	0	47	-1.0	-58.85	413.77	-6.13	-64.98
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880374	0	49	-1.0	-58.41	419.78	-3.73	-62.14
COCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880375	0	50	-1.0	-59.92	435.58	-5.38	-65.30
C[NH+](C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880376	0	52	0.0	-86.32	438.36	-3.92	-90.24
CN(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880376	1	51	-1.0	-58.76	435.85	-6.40	-65.16
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880377	0	49	-1.0	-58.57	421.45	-3.76	-62.33
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030880378	0	50	-1.0	-58.01	423.53	-3.23	-61.24
CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880379	0	52	-1.0	-58.12	433.22	-2.99	-61.11
CC(C)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880380	0	52	-1.0	-58.23	434.37	-3.31	-61.54
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030880381	0	47	-1.0	-58.64	411.88	-3.66	-62.30
CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880382	0	50	-1.0	-58.73	435.62	-5.16	-63.89
CC(C#N)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880383	0	47	-1.0	-63.23	420.76	-4.10	-67.33
CC(C)(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880384	0	50	-1.0	-60.18	430.25	-7.04	-67.22
CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880385	0	43	-1.0	-58.73	379.00	-4.26	-62.99
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030880386	0	47	-1.0	-58.73	404.61	-3.10	-61.83
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880387	0	52	-1.0	-57.78	440.72	-1.85	-59.63
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880388	0	49	-1.0	-58.19	418.89	-2.48	-60.67
COCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880389	0	50	-1.0	-57.19	428.03	-4.19	-61.38
CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880390	0	50	-1.0	-58.84	427.06	-5.68	-64.52
CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880391	0	49	-1.0	-58.25	416.77	-2.86	-61.11
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030880392	0	50	-1.0	-59.70	430.14	-2.82	-62.52
CC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030880393	0	50	-1.0	-58.21	425.85	-2.51	-60.72
CN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880394	0	47	-1.0	-58.04	406.53	-2.78	-60.82
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880395	0	48	-1.0	-60.37	425.13	-1.98	-62.35
CC(O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880396	0	50	-1.0	-60.07	427.93	-4.95	-65.02
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880397	0	52	-1.0	-57.72	433.23	-2.19	-59.91
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030880398	0	48	-1.0	-59.90	416.52	-6.52	-66.42
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030880399	0	48	-1.0	-58.45	411.68	-2.34	-60.79
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880400	0	49	-1.0	-57.82	419.22	-2.63	-60.45
CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880401	0	50	-1.0	-57.80	423.32	-2.09	-59.89
CN(CC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880402	0	47	-1.0	-60.43	413.90	-7.04	-67.47
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030880403	0	48	-1.0	-60.65	416.51	-6.51	-67.16
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC2)O1	REAL300030880404	0	45	-1.0	-58.57	404.71	-3.42	-61.99
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880405	0	45	-1.0	-57.53	405.86	-2.79	-60.32
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880406	0	46	-1.0	-58.03	397.72	-3.39	-61.42
CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880407	0	52	-1.0	-57.86	429.67	-2.22	-60.08
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880408	0	47	-1.0	-57.72	411.25	-2.81	-60.53
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880409	0	52	-1.0	-57.98	440.39	-1.74	-59.72
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880410	0	49	-1.0	-57.82	419.22	-2.63	-60.45
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880411	0	52	-1.0	-57.72	433.23	-2.19	-59.91
CCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880412	0	52	-1.0	-58.31	437.22	-1.91	-60.22
CN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880413	0	50	-1.0	-57.67	431.76	-1.74	-59.41
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030880414	0	47	-1.0	-58.37	411.67	-3.05	-61.42
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030880415	0	47	-1.0	-58.05	411.11	-3.01	-61.06
CN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880416	0	50	-1.0	-57.67	431.76	-1.74	-59.41
CN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880417	0	47	-1.0	-58.38	405.77	-6.59	-64.97
COC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030880418	0	48	-1.0	-58.30	422.24	-4.96	-63.26
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880419	0	48	-1.0	-57.14	424.13	-2.34	-59.48
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030880420	0	45	-1.0	-64.34	409.32	-3.66	-68.00
CN(CCF)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880421	0	46	-1.0	-59.41	404.30	-3.25	-62.66
CN(C1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880422	0	50	-1.0	-58.22	419.44	-2.41	-60.63
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880423	0	45	-1.0	-58.06	395.73	-6.12	-64.18
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030880424	0	48	-1.0	-60.50	410.32	-5.04	-65.54
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030880425	0	48	-1.0	-62.14	420.98	-6.74	-68.88
C[C@H](CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880426	0	50	-1.0	-58.40	423.96	-5.83	-64.23
CC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1C	REAL300030880427	0	50	-1.0	-59.49	425.86	-2.83	-62.32
COC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880428	0	46	-1.0	-62.51	413.82	-5.10	-67.61
COC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880429	0	50	-1.0	-61.28	434.17	-5.41	-66.69
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880430	0	47	-1.0	-58.42	409.65	-4.14	-62.56
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030880431	0	50	-1.0	-58.34	433.52	-2.89	-61.23
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030880432	0	47	-1.0	-65.59	422.78	-3.95	-69.54
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880433	0	48	-1.0	-57.27	426.27	-3.28	-60.55
CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CC1	REAL300030880434	0	50	-1.0	-57.99	424.71	-3.21	-61.20
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880435	0	44	-1.0	-64.66	401.22	-4.71	-69.37
COC[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880436	0	50	-1.0	-58.37	428.73	-5.47	-63.84
CC[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880437	0	50	-1.0	-59.98	433.40	-6.95	-66.93
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030880438	0	46	-1.0	-60.21	408.49	-4.31	-64.52
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880439	0	48	-1.0	-60.46	429.19	-3.16	-63.62
C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CC1	REAL300030880440	0	50	-1.0	-58.36	426.69	-3.20	-61.56
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880441	0	50	-1.0	-58.66	436.33	-3.23	-61.89
CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030880442	0	50	-1.0	-58.38	428.94	-3.26	-61.64
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C1CC1	REAL300030880443	0	50	-1.0	-57.99	424.71	-3.21	-61.20
CC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880444	0	47	-1.0	-61.13	408.76	-7.77	-68.90
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880445	0	50	-1.0	-58.40	435.98	-3.04	-61.44
COCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880446	0	50	-1.0	-59.74	431.02	-5.37	-65.11
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880447	0	50	-1.0	-58.52	436.31	-3.25	-61.77
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880448	0	46	-1.0	-58.43	396.86	-4.67	-63.10
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880449	0	52	-1.0	-58.44	444.90	-2.90	-61.34
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880450	0	44	-1.0	-59.84	391.52	-8.54	-68.38
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880451	0	49	-1.0	-58.42	423.40	-3.68	-62.10
CC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880452	0	52	-1.0	-58.33	440.97	-3.16	-61.49
CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880453	0	50	-1.0	-59.65	429.87	-6.99	-66.64
CC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880454	0	47	-1.0	-60.23	412.76	-7.77	-68.00
CCC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880455	0	52	-1.0	-58.23	420.34	-3.63	-61.86
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880456	0	48	-1.0	-60.44	414.90	-5.84	-66.28
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880457	0	50	-1.0	-58.29	433.06	-3.21	-61.50
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030880458	0	50	-1.0	-58.28	428.65	-3.16	-61.44
C[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880459	0	47	-1.0	-61.10	408.76	-7.77	-68.87
CC[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880460	0	50	-1.0	-59.44	427.65	-7.09	-66.53
CC[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880461	0	50	-1.0	-59.65	429.87	-6.99	-66.64
C[C@@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880462	0	47	-1.0	-60.22	412.76	-7.77	-67.99
C[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880463	0	47	-1.0	-60.15	412.63	-7.77	-67.92
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)CC1	REAL300030880464	0	50	-1.0	-57.99	424.20	-3.23	-61.22
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880465	0	42	-1.0	-59.90	386.18	-4.73	-64.63
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880466	0	44	-1.0	-59.26	390.11	-4.16	-63.42
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880467	0	45	-1.0	-60.29	396.88	-4.12	-64.41
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030880468	0	48	-1.0	-59.19	413.01	-2.93	-62.12
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880469	0	52	-1.0	-58.33	441.28	-2.96	-61.29
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880470	0	50	-1.0	-58.28	434.60	-2.95	-61.23
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880471	0	48	-1.0	-57.52	427.68	-1.84	-59.36
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030880472	0	37	-1.0	-60.71	337.27	-7.31	-68.02
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880473	0	48	-1.0	-60.44	414.90	-5.84	-66.28
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030880474	0	50	-1.0	-58.36	433.06	-3.14	-61.50
CC(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880475	0	50	-1.0	-60.46	432.13	-7.07	-67.53
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030880476	0	48	-1.0	-58.23	417.13	-3.31	-61.54
CC(CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880477	0	50	-1.0	-58.42	423.96	-5.83	-64.25
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030880478	0	47	-1.0	-58.39	408.11	-3.86	-62.25
C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1)C(N)=O	REAL300030880479	0	47	-1.0	-62.66	413.82	-8.39	-71.05
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCO)O1	REAL300030880480	0	50	-1.0	-60.90	434.82	-7.02	-67.92
CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880481	0	52	-1.0	-58.29	437.91	-3.10	-61.39
CC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880482	0	50	-1.0	-61.40	433.75	-6.97	-68.37
C[C@@H](O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880483	0	50	-1.0	-61.42	430.97	-5.86	-67.28
CCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880484	0	50	-1.0	-59.93	433.53	-6.94	-66.87
CC(CC#N)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880485	0	47	-1.0	-64.40	419.62	-4.06	-68.46
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030880486	0	48	-1.0	-63.98	420.89	-6.83	-70.81
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880487	0	45	-1.0	-59.81	407.69	-3.93	-63.74
CC(C)=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880488	0	50	-1.0	-58.37	432.58	-3.23	-61.60
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880489	0	45	-1.0	-59.70	402.59	-4.19	-63.89
CCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880490	0	50	-1.0	-60.09	427.43	-2.52	-62.61
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030880491	0	50	-1.0	-58.23	417.06	-3.51	-61.74
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030880492	0	47	-1.0	-58.78	405.23	-4.13	-62.91
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880493	0	50	-1.0	-58.24	432.03	-2.07	-60.31
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030880494	0	48	-1.0	-59.37	416.48	-3.41	-62.78
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030880495	0	48	-1.0	-60.41	425.99	-7.17	-67.58
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030880496	0	48	-1.0	-58.37	410.82	-3.57	-61.94
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880497	0	50	-1.0	-57.19	428.10	-2.28	-59.47
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880498	0	48	-1.0	-58.90	413.37	-7.25	-66.15
C[C@H](O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880499	0	50	-1.0	-60.31	433.71	-6.97	-67.28
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880500	0	47	-1.0	-58.43	413.20	-3.72	-62.15
CCON(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880501	0	50	-1.0	-58.96	432.54	-2.39	-61.35
C[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880502	0	47	-1.0	-58.43	413.20	-3.72	-62.15
COC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880503	0	50	-1.0	-59.74	431.02	-5.37	-65.11
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)CC1	REAL300030880504	0	46	-1.0	-59.77	414.04	-3.32	-63.09
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030880505	0	48	-1.0	-59.81	416.27	-6.42	-66.23
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030880506	0	48	-1.0	-60.16	419.18	-7.25	-67.41
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880507	0	50	-1.0	-57.95	415.53	-3.38	-61.33
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030880508	0	48	-1.0	-58.46	417.97	-2.64	-61.10
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030880509	0	45	-1.0	-61.24	401.99	-6.64	-67.88
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030880510	0	48	-1.0	-59.65	416.41	-6.49	-66.14
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)(C)C)O2)C1	REAL300030880511	0	46	-1.0	-59.63	410.11	-3.64	-63.27
C[C@H](CF)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880512	0	46	-1.0	-61.73	403.34	-4.52	-66.25
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030880513	0	48	-1.0	-59.17	413.04	-2.52	-61.69
C[C@@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880514	0	50	-1.0	-58.35	421.05	-2.25	-60.60
C[C@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880515	0	50	-1.0	-58.40	420.19	-2.23	-60.63
C[C@H]1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030880516	0	50	-1.0	-58.40	420.19	-2.23	-60.63
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030880517	0	48	-1.0	-60.60	415.01	-5.87	-66.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CO2)O1	REAL300030880518	0	41	-1.0	-60.62	380.71	-5.23	-65.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC)O1	REAL300030880519	0	41	-1.0	-57.74	373.41	-7.27	-65.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC)O1	REAL300030880520	0	43	-1.0	-57.26	379.41	-4.87	-62.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030880521	0	47	-1.0	-56.71	398.13	-3.92	-60.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCOC)O1	REAL300030880522	0	44	-1.0	-58.87	395.22	-6.52	-65.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030880523	0	46	0.0	-85.46	398.00	-5.07	-90.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C)O1	REAL300030880523	1	45	-1.0	-57.70	395.49	-7.54	-65.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C)O1	REAL300030880524	0	43	-1.0	-57.43	381.09	-4.91	-62.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030880525	0	44	-1.0	-56.87	383.17	-4.38	-61.25
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CC)O1	REAL300030880526	0	46	-1.0	-56.94	392.87	-4.13	-61.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030880527	0	46	-1.0	-57.07	394.01	-4.45	-61.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030880528	0	41	-1.0	-57.55	371.52	-4.80	-62.35
CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880529	0	44	-1.0	-57.65	395.27	-6.30	-63.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C#N)O1	REAL300030880530	0	41	-1.0	-62.09	380.38	-5.24	-67.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030880531	0	44	-1.0	-59.01	389.89	-8.18	-67.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NOC=C2)O1	REAL300030880532	0	40	-1.0	-63.68	374.94	-6.06	-69.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030880533	0	37	-1.0	-57.61	338.65	-5.41	-63.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030880534	0	41	-1.0	-57.53	364.25	-4.24	-61.77
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880535	0	46	-1.0	-56.63	400.36	-2.99	-59.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC)O1	REAL300030880536	0	43	-1.0	-56.99	378.53	-3.63	-60.62
C=C(C)CN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880537	0	47	-1.0	-56.09	408.86	-2.51	-58.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCCC2)O1	REAL300030880538	0	47	-1.0	-57.70	393.37	-2.47	-60.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCOC)O1	REAL300030880539	0	44	-1.0	-56.09	387.68	-5.33	-61.42
C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880540	0	45	-1.0	-56.86	405.35	-2.51	-59.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CNC(=O)C2)O1	REAL300030880541	0	45	-1.0	-66.13	402.53	-7.99	-74.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(OC)CCC2)O1	REAL300030880542	0	48	-1.0	-57.67	415.92	-5.45	-63.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CCOC)O1	REAL300030880543	0	50	-1.0	-59.10	432.99	-5.20	-64.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC23CC3)O1	REAL300030880544	0	45	-1.0	-57.27	404.02	-3.32	-60.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2(F)F)O1	REAL300030880545	0	41	-1.0	-62.41	383.57	-4.65	-67.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H](C#N)C2)O1	REAL300030880546	0	45	-1.0	-62.16	403.80	-4.16	-66.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(N)=O)O1	REAL300030880547	0	44	-1.0	-64.69	395.05	-7.73	-72.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCO)CCO)O1	REAL300030880548	0	45	-1.0	-58.23	394.64	-10.03	-68.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCO)O1	REAL300030880549	0	44	-1.0	-57.66	386.71	-6.82	-64.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030880550	0	43	-1.0	-57.00	376.42	-4.00	-61.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCN(C)CC2)O1	REAL300030880551	0	49	-1.0	-59.46	410.91	-4.92	-64.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[N@H+](C)CC2)O1	REAL300030880551	1	50	0.0	-82.24	411.24	-2.91	-85.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[N@@H+](C)CC2)O1	REAL300030880551	1	50	0.0	-86.45	406.73	-2.65	-89.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCCCC2)O1	REAL300030880552	0	50	-1.0	-57.96	399.73	-1.70	-59.66
CCCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880553	0	49	-1.0	-56.80	421.53	-2.10	-58.90
CCCN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880554	0	50	-1.0	-56.69	432.18	-1.32	-58.01
CCCCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880555	0	50	-1.0	-57.46	429.70	-5.29	-62.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCSC2)O1	REAL300030880556	0	45	-1.0	-58.46	400.03	-2.99	-61.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=COC=C2)O1	REAL300030880557	0	44	-1.0	-59.26	398.11	-3.42	-62.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCNC(C)=O)O1	REAL300030880558	0	47	-1.0	-62.70	418.18	-6.19	-68.89
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030880559	0	49	-1.0	-57.19	408.75	-2.44	-59.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030880560	0	44	-1.0	-58.49	389.78	-3.96	-62.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)CC)O1	REAL300030880561	0	49	-1.0	-57.57	413.64	-2.63	-60.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C(N)=O)O1	REAL300030880562	0	45	-1.0	-69.68	396.44	-6.21	-75.89
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2C(N)=O)O1	REAL300030880563	0	45	-1.0	-68.97	398.43	-6.77	-75.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCNC(=O)C2)O1	REAL300030880564	0	42	-1.0	-62.63	376.31	-7.33	-69.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(C)C)O1	REAL300030880565	0	49	-1.0	-57.02	404.14	-2.94	-59.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2CO)O1	REAL300030880566	0	45	-1.0	-57.08	390.56	-6.89	-63.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CO)O1	REAL300030880567	0	45	-1.0	-57.07	390.62	-6.89	-63.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030880568	0	44	-1.0	-57.04	385.50	-3.66	-60.70
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(COC)C2)O1	REAL300030880569	0	48	-1.0	-57.48	418.95	-4.61	-62.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)CO)O1	REAL300030880570	0	50	-1.0	-59.92	417.80	-5.64	-65.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(CC)CC)O1	REAL300030880571	0	52	-1.0	-57.01	424.40	-1.57	-58.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CC)O1	REAL300030880572	0	47	-1.0	-57.54	402.19	-2.91	-60.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(=O)NC)O1	REAL300030880573	0	47	-1.0	-67.54	417.57	-5.89	-73.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2C(C)C)O1	REAL300030880574	0	50	-1.0	-57.49	413.40	-2.25	-59.74
CCCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880575	0	49	-1.0	-56.51	410.82	-2.61	-59.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030880576	0	41	-1.0	-56.84	366.18	-3.92	-60.76
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880577	0	42	-1.0	-59.21	384.78	-3.12	-62.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCO)CC2CC2)O1	REAL300030880578	0	48	-1.0	-57.02	418.62	-5.28	-62.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(C)O)O1	REAL300030880579	0	47	-1.0	-58.18	405.64	-4.80	-62.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)O)O1	REAL300030880580	0	44	-1.0	-58.91	387.57	-6.10	-65.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(F)F)O1	REAL300030880581	0	40	-1.0	-57.63	362.54	-4.45	-62.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCSCC2)O1	REAL300030880582	0	45	-1.0	-57.20	388.80	-3.03	-60.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(C)(C)C)O1	REAL300030880583	0	52	-1.0	-57.03	421.38	-2.17	-59.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCOC)C2CC2)O1	REAL300030880584	0	48	-1.0	-57.20	414.18	-3.60	-60.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(F)(F)C2)O1	REAL300030880585	0	41	-1.0	-56.62	377.89	-4.10	-60.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCOC)O1	REAL300030880586	0	47	-1.0	-57.67	412.54	-4.70	-62.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CCCC2)O1	REAL300030880587	0	50	-1.0	-56.18	411.27	-2.12	-58.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC(C)C)C2CC2)O1	REAL300030880588	0	50	-1.0	-56.40	418.56	-1.45	-57.85
C=CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880589	0	47	-1.0	-56.27	403.40	-2.76	-59.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C(C)C)C2CC2)O1	REAL300030880590	0	47	-1.0	-56.48	397.02	-2.38	-58.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=CC=CO2)O1	REAL300030880591	0	44	-1.0	-62.09	400.28	-3.33	-65.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)OC)O1	REAL300030880592	0	43	-1.0	-56.92	391.35	-4.27	-61.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880593	0	46	-1.0	-57.57	395.66	-3.29	-60.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)N(C)C)O1	REAL300030880594	0	47	-1.0	-58.85	412.88	-4.78	-63.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(=O)NC)O1	REAL300030880595	0	44	-1.0	-59.23	395.48	-6.71	-65.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030880596	0	42	-1.0	-58.70	376.16	-7.65	-66.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C3CCC2CC3)O1	REAL300030880597	0	45	-1.0	-58.11	389.24	-2.99	-61.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030880598	0	42	-1.0	-57.28	371.28	-3.47	-60.75
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880599	0	43	-1.0	-56.67	378.86	-3.77	-60.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CCCC2)O1	REAL300030880600	0	50	-1.0	-56.24	416.76	-2.10	-58.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCNC(=O)C2C)O1	REAL300030880601	0	45	-1.0	-60.38	396.61	-6.72	-67.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC2CC2)O1	REAL300030880602	0	47	-1.0	-57.56	414.66	-3.26	-60.82
CCCN(CC(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880603	0	52	-1.0	-56.29	433.50	-1.19	-57.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030880604	0	45	-1.0	-59.11	396.29	-6.98	-66.09
C=CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880605	0	50	-1.0	-57.65	438.86	-2.70	-60.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCCC2)O1	REAL300030880606	0	47	-1.0	-56.65	399.59	-2.80	-59.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC(C)C)C(C)C)O1	REAL300030880607	0	52	-1.0	-56.76	422.60	-1.79	-58.55
CCCCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880608	0	50	-1.0	-56.85	427.89	-1.61	-58.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3[C@H](CO)[C@H]3C2)O1	REAL300030880609	0	46	-1.0	-58.96	408.52	-6.19	-65.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(COC)CC2)O1	REAL300030880610	0	48	-1.0	-59.41	426.54	-5.23	-64.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CC2)O1	REAL300030880611	0	44	-1.0	-56.90	384.91	-3.13	-60.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCC#N)C2CC2)O1	REAL300030880612	0	45	-1.0	-59.32	405.79	-2.65	-61.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC2CC2)C(C)C)O1	REAL300030880613	0	50	-1.0	-56.22	423.15	-1.75	-57.97
CCCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880614	0	49	-1.0	-57.14	418.37	-2.27	-59.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C#N)O1	REAL300030880615	0	44	-1.0	-60.33	394.97	-3.63	-63.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(=O)OC)O1	REAL300030880616	0	46	-1.0	-61.71	412.83	-3.76	-65.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(C)C#N)O1	REAL300030880617	0	47	-1.0	-58.67	411.31	-2.28	-60.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030880618	0	41	-1.0	-59.25	373.55	-8.18	-67.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC(C)C2)O1	REAL300030880619	0	48	-1.0	-56.51	408.13	-4.22	-60.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC([NH+](C)C)C2)O1	REAL300030880620	0	50	0.0	-85.99	421.26	-3.15	-89.14
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(N(C)C)C2)O1	REAL300030880620	1	49	-1.0	-56.94	419.58	-5.57	-62.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(=O)NC)O1	REAL300030880621	0	47	-1.0	-64.63	416.98	-6.24	-70.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC(C)C2)O1	REAL300030880622	0	45	-1.0	-57.06	400.38	-2.94	-60.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030880623	0	42	-1.0	-59.54	376.15	-7.66	-67.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C2CC2)O1	REAL300030880624	0	47	-1.0	-56.37	401.65	-2.59	-58.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOCC2)O1	REAL300030880625	0	45	-1.0	-57.09	382.79	-4.98	-62.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2C2CC2)O1	REAL300030880626	0	48	-1.0	-57.57	405.44	-2.39	-59.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCOC2)O1	REAL300030880627	0	45	-1.0	-57.56	389.79	-5.30	-62.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC#N)O1	REAL300030880628	0	44	-1.0	-68.65	396.72	-3.44	-72.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC[NH+](C)C)O1	REAL300030880629	0	49	0.0	-84.51	415.32	-3.22	-87.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCN(C)C)O1	REAL300030880629	1	48	-1.0	-56.38	412.81	-5.70	-62.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC2)O1	REAL300030880630	0	39	-1.0	-57.49	364.36	-4.56	-62.05
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880631	0	39	-1.0	-56.35	365.50	-3.94	-60.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2CO)O1	REAL300030880632	0	45	-1.0	-58.90	390.22	-6.62	-65.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSCC2)O1	REAL300030880633	0	42	-1.0	-57.16	379.62	-3.59	-60.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC)O1	REAL300030880634	0	40	-1.0	-56.86	357.36	-4.53	-61.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(C)C)O1	REAL300030880635	0	46	-1.0	-56.64	389.31	-3.37	-60.01
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880636	0	41	-1.0	-56.50	370.90	-3.95	-60.45
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880637	0	46	-1.0	-56.74	400.03	-2.88	-59.62
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880638	0	43	-1.0	-56.67	378.86	-3.77	-60.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCC#N)O1	REAL300030880639	0	44	-1.0	-60.07	399.37	-3.14	-63.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030880640	0	46	-1.0	-57.57	395.66	-3.29	-60.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC)O1	REAL300030880641	0	46	-1.0	-57.03	396.87	-3.05	-60.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880642	0	44	-1.0	-56.51	391.40	-2.88	-59.39
CCNC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880643	0	47	-1.0	-58.66	416.97	-5.86	-64.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030880644	0	41	-1.0	-57.21	371.31	-4.20	-61.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030880645	0	41	-1.0	-60.13	371.34	-4.20	-64.33
CCOC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880646	0	46	-1.0	-56.62	413.21	-3.36	-59.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(C)C)O1	REAL300030880647	0	49	-1.0	-56.54	417.93	-2.48	-59.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030880648	0	49	-1.0	-57.19	408.75	-2.44	-59.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030880649	0	44	-1.0	-56.51	391.40	-2.88	-59.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(C)CC2)O1	REAL300030880650	0	46	-1.0	-56.95	395.17	-5.89	-62.84
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(CC)CC2)O1	REAL300030880651	0	49	-1.0	-55.95	412.69	-5.23	-61.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCCCC2)O1	REAL300030880652	0	50	-1.0	-56.62	417.14	-2.10	-58.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030880653	0	41	-1.0	-57.26	365.43	-7.73	-64.99
CCCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880654	0	49	-1.0	-56.56	421.53	-2.12	-58.68
C#CCN(CC#CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880655	0	44	-1.0	-58.64	414.75	-1.56	-60.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)=C(C)C2)O1	REAL300030880656	0	48	-1.0	-57.32	409.25	-2.31	-59.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2(C)CO)O1	REAL300030880657	0	48	-1.0	-57.12	406.88	-6.18	-63.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2CO)O1	REAL300030880658	0	48	-1.0	-60.47	402.91	-5.13	-65.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCSC)O1	REAL300030880659	0	44	-1.0	-57.68	402.10	-3.32	-61.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)C3(CC3)C2)O1	REAL300030880660	0	46	-1.0	-58.04	408.04	-6.37	-64.41
C=CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880661	0	45	-1.0	-57.33	400.24	-6.24	-63.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOCC2C)O1	REAL300030880662	0	48	-1.0	-60.09	395.23	-4.54	-64.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(OC)C2)O1	REAL300030880663	0	42	-1.0	-57.18	381.88	-6.11	-63.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSCC2C)O1	REAL300030880664	0	45	-1.0	-55.35	388.94	-2.94	-58.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)O)O1	REAL300030880665	0	47	-1.0	-59.19	399.84	-5.28	-64.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCCC32)O1	REAL300030880666	0	45	-1.0	-59.50	387.71	-2.92	-62.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(C)(C)O)O1	REAL300030880667	0	50	-1.0	-59.04	418.77	-5.04	-64.08
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880668	0	42	-1.0	-55.95	383.78	-3.48	-59.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)C(=O)OC)O1	REAL300030880669	0	46	-1.0	-55.92	409.97	-3.88	-59.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(=O)NC(C)C2)O1	REAL300030880670	0	45	-1.0	-59.76	397.83	-6.62	-66.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C(C)O)C2)O1	REAL300030880671	0	48	-1.0	-59.35	414.60	-6.07	-65.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC23CCCC3)O1	REAL300030880672	0	48	-1.0	-59.21	407.11	-2.66	-61.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(N(C)C)C2)O1	REAL300030880673	0	46	-1.0	-57.03	405.00	-6.32	-63.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC([NH+](C)C)C2)O1	REAL300030880673	1	47	0.0	-87.17	407.69	-4.01	-91.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030880674	0	39	-1.0	-63.26	368.97	-4.80	-68.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CCO)O1	REAL300030880675	0	47	-1.0	-57.44	400.55	-6.54	-63.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCF)O1	REAL300030880676	0	40	-1.0	-58.26	363.96	-4.39	-62.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC(O)CC2)O1	REAL300030880677	0	48	-1.0	-60.39	404.37	-6.16	-66.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(OC)C2)O1	REAL300030880678	0	45	-1.0	-58.16	398.60	-5.76	-63.92
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(O)C2)O1	REAL300030880679	0	45	-1.0	-58.09	395.01	-6.90	-64.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(C)C(=O)C2)O1	REAL300030880680	0	45	-1.0	-60.56	396.30	-5.38	-65.94
CCOC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030880681	0	45	-1.0	-57.06	403.70	-5.23	-62.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)OC)O1	REAL300030880682	0	47	-1.0	-60.06	409.98	-3.89	-63.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2(C)C)O1	REAL300030880683	0	47	-1.0	-57.16	396.91	-2.93	-60.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030880684	0	45	-1.0	-59.11	396.29	-6.98	-66.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030880685	0	44	-1.0	-56.84	381.05	-3.44	-60.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(C)C2)O1	REAL300030880686	0	47	-1.0	-56.99	404.12	-3.23	-60.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(N)=O)O1	REAL300030880687	0	44	-1.0	-59.10	394.72	-7.28	-66.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(N)=O)O1	REAL300030880688	0	44	-1.0	-64.89	389.81	-7.84	-72.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030880689	0	39	-1.0	-57.85	355.75	-7.28	-65.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030880690	0	42	-1.0	-59.44	369.96	-6.19	-65.63
C#CC(C)(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880691	0	45	-1.0	-57.36	394.60	-3.02	-60.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](OC)C2)O1	REAL300030880692	0	45	-1.0	-59.31	397.39	-5.25	-64.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030880693	0	42	-1.0	-61.03	380.62	-7.90	-68.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(C)O)O1	REAL300030880694	0	47	-1.0	-58.79	410.67	-6.28	-65.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=C(C)CC2)O1	REAL300030880695	0	45	-1.0	-55.86	392.59	-2.86	-58.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](OC)C2)O1	REAL300030880696	0	45	-1.0	-61.02	397.56	-5.27	-66.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)[C@@H](C)CO)O1	REAL300030880697	0	47	-1.0	-57.93	395.34	-6.04	-63.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)(C3CC3)C2)O1	REAL300030880698	0	46	-1.0	-58.64	410.64	-6.12	-64.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)C(CO)C2)O1	REAL300030880699	0	46	-1.0	-61.67	407.91	-10.40	-72.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(C)(C)O)O1	REAL300030880700	0	50	-1.0	-58.72	417.78	-5.28	-64.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030880701	0	44	-1.0	-57.23	383.01	-6.85	-64.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(C)C2)O1	REAL300030880702	0	47	-1.0	-57.03	401.05	-3.21	-60.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)CC2CC)O1	REAL300030880703	0	50	-1.0	-57.09	421.42	-2.38	-59.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(C)C2C)O1	REAL300030880704	0	50	-1.0	-56.95	423.25	-2.48	-59.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC)(CC)C2)O1	REAL300030880705	0	50	-1.0	-57.44	424.09	-2.72	-60.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CN(C)C(=O)C2C)O1	REAL300030880706	0	45	-1.0	-59.24	402.22	-4.91	-64.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C#N)O1	REAL300030880707	0	47	-1.0	-59.80	408.00	-2.84	-62.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(O)C2CC2)O1	REAL300030880708	0	48	-1.0	-60.47	422.17	-5.45	-65.92
C#CC1(O)CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030880709	0	44	-1.0	-60.16	402.06	-6.55	-66.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2(O)CCC2)O1	REAL300030880710	0	48	-1.0	-59.97	413.77	-4.81	-64.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030880711	0	44	-1.0	-58.37	385.50	-3.99	-62.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C2CC2)O1	REAL300030880712	0	45	-1.0	-58.80	400.53	-2.99	-61.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)(COC)C2)O1	REAL300030880713	0	46	-1.0	-58.67	412.84	-8.12	-66.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](F)[C@@H](F)C2)O1	REAL300030880714	0	41	-1.0	-58.50	377.48	-4.13	-62.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCCO)O1	REAL300030880715	0	47	-1.0	-59.15	411.78	-6.33	-65.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=C2)O1	REAL300030880716	0	41	-1.0	-58.99	380.69	-5.39	-64.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOCC2)O1	REAL300030880717	0	48	-1.0	-59.16	413.85	-5.41	-64.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN2C)O1	REAL300030880718	0	45	-1.0	-58.53	405.04	-3.95	-62.48
CCNC(=O)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880719	0	47	-1.0	-63.91	414.60	-7.31	-71.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030880720	0	47	-1.0	-56.71	398.13	-3.92	-60.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)OC)O1	REAL300030880721	0	40	-1.0	-61.42	373.46	-6.24	-67.66
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(=O)OC)O1	REAL300030880722	0	43	-1.0	-61.22	390.10	-5.68	-66.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=C(C)OC=C2)O1	REAL300030880723	0	44	-1.0	-60.13	401.80	-4.60	-64.73
CCCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880724	0	49	-1.0	-56.91	414.37	-3.38	-60.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)(CC)CC)O1	REAL300030880725	0	50	-1.0	-58.24	422.46	-6.63	-64.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2C#N)O1	REAL300030880726	0	45	-1.0	-64.23	401.44	-4.21	-68.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[N@H+](C)C(C)C)O1	REAL300030880727	0	52	0.0	-83.65	432.42	-3.88	-87.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[N@@H+](C)C(C)C)O1	REAL300030880727	1	52	0.0	-83.02	432.42	-3.87	-86.89
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)C2CC2)O1	REAL300030880728	0	45	-1.0	-57.78	392.37	-7.30	-65.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)OC)O1	REAL300030880729	0	47	-1.0	-57.02	410.50	-5.89	-62.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)OC)O1	REAL300030880730	0	44	-1.0	-60.16	393.81	-6.55	-66.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCOC2)O1	REAL300030880731	0	48	-1.0	-58.73	413.74	-5.40	-64.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(C)CC)O1	REAL300030880732	0	52	-1.0	-56.80	433.70	-3.02	-59.82
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NOC(C)=N2)O1	REAL300030880733	0	42	-1.0	-62.31	391.53	-7.87	-70.18
C=CCNC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880734	0	45	-1.0	-63.49	411.91	-7.31	-70.80
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880735	0	41	-1.0	-57.22	369.30	-5.28	-62.50
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030880736	0	44	-1.0	-57.26	393.16	-4.04	-61.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCCO)O1	REAL300030880737	0	47	-1.0	-59.65	412.33	-7.44	-67.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030880738	0	41	-1.0	-64.56	382.42	-5.09	-69.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(CC)OC)O1	REAL300030880739	0	50	-1.0	-56.91	422.00	-5.42	-62.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(OC)C2)O1	REAL300030880740	0	45	-1.0	-58.03	401.24	-6.05	-64.08
C#CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1)C(C)C	REAL300030880741	0	45	-1.0	-59.11	405.03	-3.90	-63.01
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880742	0	42	-1.0	-56.14	385.92	-4.42	-60.56
C#CC(CCC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880743	0	45	-1.0	-55.97	407.42	-3.64	-59.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC3CC32)O1	REAL300030880744	0	45	-1.0	-57.00	390.09	-3.59	-60.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCOC2=O)O1	REAL300030880745	0	44	-1.0	-60.28	380.48	-5.52	-65.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)NCC#N)O1	REAL300030880746	0	42	-1.0	-65.64	398.41	-8.14	-73.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC(C)O2)O1	REAL300030880747	0	48	-1.0	-60.69	418.16	-5.31	-66.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(O)C2(C)C)O1	REAL300030880748	0	48	-1.0	-58.54	414.39	-7.13	-65.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(C)(C)C2)O1	REAL300030880749	0	50	-1.0	-57.43	428.57	-3.21	-60.64
CCOC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880750	0	50	-1.0	-57.13	427.02	-5.10	-62.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](O)[C@H](OC)C2)O1	REAL300030880751	0	46	-1.0	-58.35	409.33	-8.67	-67.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030880752	0	45	-1.0	-58.10	391.33	-6.83	-64.93
C=CCN(CC1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880753	0	48	-1.0	-56.93	425.86	-1.44	-58.37
C#CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880754	0	43	-1.0	-55.92	392.60	-2.60	-58.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(CC)CO)O1	REAL300030880755	0	47	-1.0	-57.81	404.27	-5.96	-63.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(=O)OC)O1	REAL300030880756	0	43	-1.0	-61.45	395.51	-5.58	-67.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030880757	0	44	-1.0	-56.81	384.34	-4.36	-61.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOCC2)O1	REAL300030880758	0	45	-1.0	-58.02	391.61	-6.24	-64.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CSC=N2)O1	REAL300030880759	0	40	-1.0	-62.00	384.58	-6.37	-68.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CC#N)O1	REAL300030880760	0	44	-1.0	-68.56	393.69	-4.52	-73.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C(=O)OC)O1	REAL300030880761	0	46	-1.0	-60.61	414.80	-4.91	-65.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(C)O)O1	REAL300030880762	0	47	-1.0	-57.02	400.24	-7.10	-64.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030880763	0	38	-1.0	-63.55	360.88	-5.85	-69.40
C#CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880764	0	45	-1.0	-59.30	410.33	-3.52	-62.82
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)COC)O1	REAL300030880765	0	44	-1.0	-57.16	388.37	-6.61	-63.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](O)CC)O1	REAL300030880766	0	44	-1.0	-58.88	393.04	-8.10	-66.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(N)=O)O1	REAL300030880767	0	44	-1.0	-60.21	397.11	-8.66	-68.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCCC2)O1	REAL300030880768	0	45	-1.0	-56.75	390.67	-3.98	-60.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030880769	0	40	-1.0	-59.12	368.14	-5.45	-64.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C#N)O1	REAL300030880770	0	44	-1.0	-61.16	396.81	-4.64	-65.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2(C)C)O1	REAL300030880771	0	50	-1.0	-56.73	419.39	-3.03	-59.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(C)C)O1	REAL300030880772	0	49	-1.0	-56.85	415.05	-3.67	-60.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CCC(CC2)C3)O1	REAL300030880773	0	48	-1.0	-56.97	398.22	-3.67	-60.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C[NH+](C)C)O1	REAL300030880774	0	49	0.0	-89.04	409.88	-4.36	-93.40
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CN(C)C)O1	REAL300030880774	1	48	-1.0	-56.84	408.94	-6.83	-63.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(=O)NC)O1	REAL300030880775	0	44	-1.0	-64.37	393.11	-8.15	-72.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3CCC2C3)O1	REAL300030880776	0	48	-1.0	-57.12	406.33	-3.42	-60.54
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880777	0	42	-1.0	-59.36	388.83	-4.30	-63.66
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C=C[C@H](CO)C2)O1	REAL300030880778	0	46	-1.0	-58.26	405.19	-7.13	-65.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2CC=CC2)O1	REAL300030880779	0	47	-1.0	-57.73	411.21	-6.89	-64.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+]2CC=CC2)O1	REAL300030880779	1	48	0.0	-85.21	415.14	-4.15	-89.36
C=CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880780	0	47	-1.0	-57.31	406.22	-3.85	-61.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030880781	0	44	-1.0	-57.25	386.33	-4.35	-61.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCS2)O1	REAL300030880782	0	45	-1.0	-58.39	405.09	-3.88	-62.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CCO)O1	REAL300030880783	0	47	-1.0	-59.66	410.74	-7.60	-67.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)CCO)O1	REAL300030880784	0	50	-1.0	-59.60	424.50	-7.09	-66.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CCO)O1	REAL300030880785	0	47	-1.0	-57.89	404.29	-7.47	-65.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)OC)O1	REAL300030880786	0	47	-1.0	-57.20	405.16	-6.05	-63.25
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2=CC=CO2)O1	REAL300030880787	0	44	-1.0	-59.34	402.21	-4.45	-63.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CC)O1	REAL300030880788	0	49	-1.0	-57.09	411.78	-3.76	-60.85
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880789	0	44	-1.0	-57.55	395.71	-4.39	-61.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CO)COC)O1	REAL300030880790	0	45	-1.0	-60.24	399.10	-8.41	-68.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2CCC2)O1	REAL300030880791	0	46	-1.0	-57.15	402.78	-7.91	-65.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+]2CCC2)O1	REAL300030880791	1	47	0.0	-84.08	407.47	-4.63	-88.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC(C)C2)O1	REAL300030880792	0	48	-1.0	-57.83	412.69	-5.45	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CCO)O1	REAL300030880793	0	50	-1.0	-59.42	423.20	-7.10	-66.52
C=CCCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880794	0	48	-1.0	-58.31	421.61	-6.90	-65.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(N)=O)CC2)O1	REAL300030880795	0	42	-1.0	-60.11	382.59	-8.90	-69.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)C(=O)NC)O1	REAL300030880796	0	45	-1.0	-67.19	403.97	-11.45	-78.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C2CC2)O1	REAL300030880797	0	47	-1.0	-56.44	390.38	-3.97	-60.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NN(C)N=N2)O1	REAL300030880798	0	42	-1.0	-62.72	391.56	-7.61	-70.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030880799	0	44	-1.0	-57.28	388.58	-4.41	-61.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030880800	0	44	-1.0	-56.83	384.34	-4.36	-61.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CO)C(C)C)O1	REAL300030880801	0	50	-1.0	-59.03	422.22	-7.20	-66.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)COC)O1	REAL300030880802	0	45	-1.0	-58.97	396.89	-8.51	-67.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCF)O1	REAL300030880803	0	43	-1.0	-59.04	389.63	-4.68	-63.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NN(C)C=N2)O1	REAL300030880804	0	43	-1.0	-64.77	397.59	-5.06	-69.83
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(F)(F)CO)O1	REAL300030880805	0	40	-2.0	-105.42	382.28	-9.07	-114.49
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(F)(F)CO)O1	REAL300030880805	1	41	-1.0	-62.34	384.01	-8.68	-71.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)CCF)O1	REAL300030880806	0	44	-1.0	-59.04	393.89	-8.09	-67.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)CO)O1	REAL300030880807	0	50	-1.0	-59.25	426.12	-7.12	-66.37
CCOC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880808	0	47	-1.0	-58.62	412.51	-5.54	-64.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3CC3C2)O1	REAL300030880809	0	45	-1.0	-56.93	391.57	-3.79	-60.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)OC)O1	REAL300030880810	0	47	-1.0	-57.35	414.76	-5.77	-63.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)CO)O1	REAL300030880811	0	50	-1.0	-59.73	432.80	-6.83	-66.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCC2CC2)O1	REAL300030880812	0	50	-1.0	-57.65	428.82	-1.46	-59.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2CC)O1	REAL300030880813	0	50	-1.0	-57.06	411.80	-2.41	-59.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CC)C2C)O1	REAL300030880814	0	50	-1.0	-56.51	421.77	-2.10	-58.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3(C2)CCCC3)O1	REAL300030880815	0	48	-1.0	-57.28	413.18	-2.79	-60.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)(CC#N)C2)O1	REAL300030880816	0	43	-1.0	-64.44	399.19	-7.40	-71.84
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2COC2)O1	REAL300030880817	0	45	-1.0	-58.10	389.12	-5.53	-63.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C3CC3)C2)O1	REAL300030880818	0	48	-1.0	-56.79	416.53	-2.16	-58.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(SC)C2)O1	REAL300030880819	0	45	-1.0	-58.12	408.93	-3.17	-61.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(CC)C2)O1	REAL300030880820	0	50	-1.0	-56.61	421.71	-2.62	-59.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030880821	0	44	-1.0	-63.74	396.03	-6.78	-70.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NN=CN2C)O1	REAL300030880822	0	43	-1.0	-69.26	395.51	-4.30	-73.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC[N@H+](C)C2)O1	REAL300030880823	0	50	0.0	-84.70	424.24	-4.01	-88.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC[N@@H+](C)C2)O1	REAL300030880823	1	50	0.0	-84.80	423.97	-4.01	-88.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCCO2)O1	REAL300030880824	0	48	-1.0	-56.82	410.40	-5.26	-62.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCC2O)O1	REAL300030880825	0	48	-1.0	-59.99	416.03	-7.07	-67.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030880826	0	41	-1.0	-59.90	368.40	-8.91	-68.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C2CC2)O1	REAL300030880827	0	45	-1.0	-58.51	403.97	-7.36	-65.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(=O)OC)O1	REAL300030880828	0	43	-1.0	-58.29	392.38	-5.59	-63.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)(C)C)O1	REAL300030880829	0	52	-1.0	-57.33	438.28	-3.13	-60.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCC2C)O1	REAL300030880830	0	50	-1.0	-56.92	425.40	-3.09	-60.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC(C)C2)O1	REAL300030880831	0	50	-1.0	-57.48	426.13	-3.06	-60.54
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880832	0	44	-1.0	-57.26	395.62	-4.19	-61.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC3CC32)O1	REAL300030880833	0	48	-1.0	-56.87	405.79	-3.32	-60.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CCCC2)O1	REAL300030880834	0	50	-1.0	-56.70	415.63	-3.27	-59.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2C)O1	REAL300030880835	0	45	-1.0	-57.79	392.04	-5.89	-63.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CSC(C)C2)O1	REAL300030880836	0	45	-1.0	-58.00	400.45	-4.07	-62.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CSCC2C)O1	REAL300030880837	0	45	-1.0	-58.83	404.04	-4.15	-62.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COC(C)C2)O1	REAL300030880838	0	45	-1.0	-58.54	395.58	-6.24	-64.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CC)CCC2)O1	REAL300030880839	0	47	-1.0	-56.56	393.43	-3.71	-60.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)[NH+](C)C)O1	REAL300030880840	0	49	0.0	-80.19	410.21	-4.23	-84.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)N(C)C)O1	REAL300030880840	1	48	-1.0	-57.08	408.42	-6.59	-63.67
C#CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880841	0	43	-1.0	-59.75	401.05	-5.77	-65.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(C)(C)C2)O1	REAL300030880842	0	50	-1.0	-56.84	424.15	-3.33	-60.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN=C(C)O2)O1	REAL300030880843	0	43	-1.0	-62.69	397.37	-7.77	-70.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CCO)CC2)O1	REAL300030880844	0	45	-1.0	-58.14	396.09	-7.72	-65.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NN(C)N=C2)O1	REAL300030880845	0	43	-1.0	-63.92	396.83	-7.17	-71.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN(C)N=N2)O1	REAL300030880846	0	43	-1.0	-68.89	396.77	-6.86	-75.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C#N)CC2)O1	REAL300030880847	0	42	-1.0	-62.21	389.84	-4.58	-66.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)COC)O1	REAL300030880848	0	44	-1.0	-58.71	390.65	-6.51	-65.22
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880849	0	44	-1.0	-57.35	395.96	-4.39	-61.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCSC2)O1	REAL300030880850	0	45	-1.0	-61.07	405.42	-4.03	-65.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C(C)C)O1	REAL300030880851	0	52	-1.0	-56.90	425.34	-3.39	-60.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CCCC2)O1	REAL300030880852	0	50	-1.0	-57.18	418.56	-3.29	-60.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C)O1	REAL300030880853	0	40	-1.0	-57.20	356.50	-5.81	-63.01
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880854	0	46	-1.0	-57.29	404.55	-4.04	-61.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCO2)O1	REAL300030880855	0	45	-1.0	-57.81	396.96	-6.07	-63.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030880856	0	38	-1.0	-58.62	351.16	-9.68	-68.30
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880857	0	43	-1.0	-57.23	383.05	-4.82	-62.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CC=N2)O1	REAL300030880858	0	43	-1.0	-62.66	394.92	-5.21	-67.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=NC=C2)O1	REAL300030880859	0	43	-1.0	-60.18	394.83	-5.12	-65.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN=C2)O1	REAL300030880860	0	43	-1.0	-59.93	394.79	-5.14	-65.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)C)O1	REAL300030880861	0	46	-1.0	-57.07	400.61	-4.31	-61.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CO)O1	REAL300030880862	0	44	-1.0	-58.65	389.53	-8.15	-66.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCCC2)O1	REAL300030880863	0	50	-1.0	-57.02	421.53	-3.01	-60.03
CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880864	0	49	-1.0	-57.46	426.05	-3.26	-60.72
CCCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880865	0	52	-1.0	-57.12	443.92	-2.54	-59.66
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCCC2)O1	REAL300030880866	0	50	-1.0	-56.62	409.47	-3.56	-60.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCC(C)C)O1	REAL300030880867	0	52	-1.0	-57.08	439.97	-2.81	-59.89
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)O)O1	REAL300030880868	0	41	-1.0	-59.09	372.40	-8.91	-68.00
CCOCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880869	0	47	-1.0	-58.92	417.08	-5.56	-64.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)CC)O1	REAL300030880870	0	46	-1.0	-57.09	379.99	-4.78	-61.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2C)O1	REAL300030880871	0	50	-1.0	-57.01	415.25	-2.91	-59.92
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCOC(C)C)O1	REAL300030880872	0	50	-1.0	-58.77	437.34	-4.81	-63.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOCCO)O1	REAL300030880873	0	45	-1.0	-59.97	406.64	-9.42	-69.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CS2)O1	REAL300030880874	0	41	-1.0	-58.98	390.18	-4.25	-63.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(=O)OC)O1	REAL300030880875	0	46	-1.0	-57.08	398.71	-5.21	-62.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCC2)O1	REAL300030880876	0	47	-1.0	-57.37	405.37	-3.70	-61.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC(C)C2)O1	REAL300030880877	0	50	-1.0	-57.16	416.44	-2.99	-60.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(=O)NC)O1	REAL300030880878	0	44	-1.0	-64.16	399.66	-8.08	-72.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2=CC=CO2)O1	REAL300030880879	0	44	-1.0	-57.97	398.99	-4.59	-62.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030880880	0	45	-1.0	-58.49	391.49	-6.23	-64.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880881	0	42	-1.0	-58.06	375.64	-6.90	-64.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC2CCC2)O1	REAL300030880882	0	48	-1.0	-57.66	422.43	-4.90	-62.56
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880883	0	44	-1.0	-57.14	392.70	-4.35	-61.49
C=CCCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880884	0	48	-1.0	-57.83	429.58	-4.94	-62.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(OC)C(C)C)O1	REAL300030880885	0	50	-1.0	-59.50	427.79	-5.36	-64.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NC=NN2C)O1	REAL300030880886	0	43	-1.0	-60.73	395.24	-5.15	-65.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2(C)C)O1	REAL300030880887	0	47	-1.0	-57.21	404.58	-3.77	-60.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CCC2)O1	REAL300030880888	0	47	-1.0	-56.88	406.85	-3.66	-60.54
C#CCC(CC#C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880889	0	44	-1.0	-60.76	405.03	-3.17	-63.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(F)CCC2)O1	REAL300030880890	0	44	-1.0	-57.62	394.12	-4.24	-61.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C(C)C)C2COC2)O1	REAL300030880891	0	48	-1.0	-58.78	404.35	-4.63	-63.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C2CC2)C2COC2)O1	REAL300030880892	0	46	-1.0	-56.68	390.86	-4.93	-61.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCCOC2)O1	REAL300030880893	0	48	-1.0	-58.18	407.89	-4.50	-62.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CCOC2)O1	REAL300030880894	0	48	-1.0	-60.90	410.59	-4.26	-65.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCO)C2CCC2)O1	REAL300030880895	0	48	-1.0	-59.75	400.59	-5.73	-65.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCCOC)O1	REAL300030880896	0	50	-1.0	-58.33	434.04	-3.92	-62.25
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCNC(C)=O)O1	REAL300030880897	0	44	-1.0	-64.44	400.84	-8.01	-72.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(=O)OC)O1	REAL300030880898	0	46	-1.0	-62.69	417.01	-4.79	-67.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030880899	0	44	-1.0	-57.13	388.29	-4.30	-61.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)C)O1	REAL300030880900	0	49	-1.0	-57.00	416.78	-3.93	-60.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCC#N)O1	REAL300030880901	0	44	-1.0	-64.30	403.86	-4.30	-68.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CO)C(C)C)O1	REAL300030880902	0	47	-1.0	-57.97	404.23	-7.70	-65.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030880903	0	41	-1.0	-59.90	368.40	-8.91	-68.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CC)CO)O1	REAL300030880904	0	44	-1.0	-58.23	387.30	-8.23	-66.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)CO)O1	REAL300030880905	0	44	-1.0	-58.51	389.50	-8.14	-66.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030880906	0	41	-1.0	-60.97	372.44	-8.90	-69.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030880907	0	41	-1.0	-58.04	372.31	-8.91	-66.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CC[C@H](O)CC2)O1	REAL300030880908	0	48	-1.0	-59.17	409.20	-7.26	-66.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2COCCO2)O1	REAL300030880909	0	46	-1.0	-58.75	405.88	-7.15	-65.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2C=NC=N2)O1	REAL300030880910	0	43	-1.0	-62.94	397.22	-3.94	-66.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CSC)O1	REAL300030880911	0	44	-1.0	-57.31	403.11	-4.46	-61.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(=O)NC)O1	REAL300030880912	0	45	-1.0	-62.30	409.87	-10.13	-72.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CCC2)O1	REAL300030880913	0	47	-1.0	-57.14	403.30	-3.82	-60.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC(O)C2)O1	REAL300030880914	0	48	-1.0	-59.09	421.12	-6.92	-66.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CC)CC2)O1	REAL300030880915	0	44	-1.0	-56.82	383.84	-4.38	-61.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CNC(=O)O2)O1	REAL300030880916	0	43	-1.0	-66.03	393.28	-9.26	-75.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(F)C2)O1	REAL300030880917	0	44	-1.0	-58.71	393.87	-4.42	-63.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(C)CC2)O1	REAL300030880918	0	47	-1.0	-57.03	409.50	-3.71	-60.74
C=CCN(CCC#N)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880919	0	45	-1.0	-59.81	412.92	-2.56	-62.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)[C@H](C)CO)O1	REAL300030880920	0	47	-1.0	-57.93	399.03	-6.12	-64.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2C=CN=C2)O1	REAL300030880921	0	44	-1.0	-63.01	401.94	-3.77	-66.78
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880922	0	36	-1.0	-58.77	345.82	-5.88	-64.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030880923	0	44	-1.0	-63.74	396.03	-6.78	-70.52
CCCNC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880924	0	47	-1.0	-63.69	420.60	-7.10	-70.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+]2CCCC2)O1	REAL300030880925	0	50	0.0	-84.26	423.97	-3.91	-88.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2CCCC2)O1	REAL300030880925	1	49	-1.0	-57.11	419.41	-6.54	-63.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)OC(C)C)O1	REAL300030880926	0	46	-1.0	-61.13	415.57	-4.61	-65.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2COCCO2)O1	REAL300030880927	0	46	-1.0	-58.75	405.88	-7.15	-65.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NC=CS2)O1	REAL300030880928	0	40	-1.0	-58.53	384.74	-6.23	-64.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2C)O1	REAL300030880929	0	47	-1.0	-56.82	401.28	-3.48	-60.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCS(C)=O)O1	REAL300030880930	0	42	-1.0	-64.87	394.30	-7.79	-72.66
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CC(C)C)O1	REAL300030880931	0	50	-1.0	-58.81	431.75	-6.81	-65.62
C#CCSCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880932	0	43	-1.0	-60.32	412.02	-3.74	-64.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(=O)NC)O1	REAL300030880933	0	47	-1.0	-61.81	411.23	-7.29	-69.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)(C)C)O1	REAL300030880934	0	52	-1.0	-57.33	438.28	-3.13	-60.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CC(C)O)O1	REAL300030880935	0	50	-1.0	-58.26	430.46	-6.77	-65.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC=C(C)C)O1	REAL300030880936	0	47	-1.0	-57.58	413.34	-3.63	-61.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2CC)O1	REAL300030880937	0	50	-1.0	-56.96	421.12	-2.89	-59.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(F)CCC2)O1	REAL300030880938	0	47	-1.0	-60.10	415.45	-3.53	-63.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CC#N)CC2)O1	REAL300030880939	0	45	-1.0	-65.27	412.91	-3.88	-69.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C2CC2)O1	REAL300030880940	0	45	-1.0	-57.39	405.03	-3.29	-60.68
C=CCN(CCOC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880941	0	48	-1.0	-56.91	422.49	-3.84	-60.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC23CCOC3)O1	REAL300030880942	0	46	-1.0	-62.03	398.61	-5.23	-67.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)OC)O1	REAL300030880943	0	38	-1.0	-58.12	349.75	-5.31	-63.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030880944	0	39	-1.0	-59.15	356.52	-5.26	-64.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030880945	0	42	-1.0	-58.05	372.65	-4.07	-62.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(OC)C2CCCC2)O1	REAL300030880946	0	48	-1.0	-55.00	406.16	-2.67	-57.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC(C)(C)C)OC)O1	REAL300030880947	0	50	-1.0	-57.50	420.29	-2.28	-59.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)NC(C)C)O1	REAL300030880948	0	47	-1.0	-63.66	419.73	-7.05	-70.71
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880949	0	46	-1.0	-57.14	400.92	-4.10	-61.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C(N)=O)C(C)C)O1	REAL300030880950	0	47	-1.0	-65.55	414.40	-8.04	-73.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(COC)C(C)C)O1	REAL300030880951	0	50	-1.0	-57.28	431.20	-5.09	-62.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)CCO)O1	REAL300030880952	0	50	-1.0	-59.66	430.26	-7.01	-66.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(COC)CCC2)O1	REAL300030880953	0	48	-1.0	-56.00	408.38	-5.47	-61.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2CC)O1	REAL300030880954	0	44	-1.0	-57.12	394.24	-4.10	-61.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCOC2)O1	REAL300030880955	0	48	-1.0	-59.91	411.35	-5.78	-65.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(O)CCOC2)O1	REAL300030880956	0	46	-1.0	-60.10	404.54	-9.37	-69.47
CCCCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880957	0	52	-1.0	-57.20	439.87	-1.49	-58.69
CCCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880958	0	47	-1.0	-56.81	406.39	-2.39	-59.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC(O)C2)O1	REAL300030880959	0	45	-1.0	-57.75	393.04	-6.87	-64.62
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880960	0	42	-1.0	-56.26	387.33	-2.98	-59.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCOC)O1	REAL300030880961	0	47	-1.0	-57.29	408.96	-4.42	-61.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC=C(C)C2)O1	REAL300030880962	0	45	-1.0	-55.83	392.48	-2.89	-58.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC(C)(C)C2)O1	REAL300030880963	0	50	-1.0	-56.55	421.34	-2.36	-58.91
CCON(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880964	0	47	-1.0	-57.33	407.30	-3.09	-60.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NN(C)C(=O)OC)O1	REAL300030880965	0	42	-1.0	-56.64	385.51	-6.66	-63.30
CCNC(=O)N(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880966	0	46	-1.0	-57.96	407.27	-6.35	-64.31
CCCCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880967	0	50	-1.0	-57.66	438.26	-4.72	-62.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(C)C)O1	REAL300030880968	0	49	-1.0	-56.93	394.74	-4.22	-61.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CC[C@H](C)CC2)O1	REAL300030880969	0	50	-1.0	-56.88	421.26	-3.20	-60.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=N2)O1	REAL300030880970	0	40	-1.0	-64.40	375.38	-8.77	-73.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CCCC2)O1	REAL300030880971	0	50	-1.0	-57.20	421.76	-3.10	-60.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(=O)N(C)C2)O1	REAL300030880972	0	45	-1.0	-64.81	402.60	-6.43	-71.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(COC)C2CC2)O1	REAL300030880973	0	48	-1.0	-56.70	414.43	-4.93	-61.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C(C)C)CC2)O1	REAL300030880974	0	50	-1.0	-57.14	428.31	-2.93	-60.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(C)(C)C)O1	REAL300030880975	0	52	-1.0	-56.93	424.72	-2.83	-59.76
C=CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880976	0	45	-1.0	-58.69	400.61	-7.71	-66.40
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2N=CN=N2)O1	REAL300030880977	0	42	-1.0	-62.44	391.40	-6.53	-68.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2C=NN=N2)O1	REAL300030880978	0	42	-1.0	-66.95	390.98	-6.20	-73.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030880979	0	42	-1.0	-58.06	375.64	-6.90	-64.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=C(C)OC=N2)O1	REAL300030880980	0	43	-1.0	-59.60	395.10	-8.04	-67.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOCC2)O1	REAL300030880981	0	48	-1.0	-58.20	400.96	-5.91	-64.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030880982	0	44	-1.0	-57.21	392.70	-4.30	-61.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)O)O1	REAL300030880983	0	47	-1.0	-59.15	409.92	-7.62	-66.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCOCC2)O1	REAL300030880984	0	48	-1.0	-57.81	395.46	-5.63	-63.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CSC2(C)C)O1	REAL300030880985	0	45	-1.0	-58.38	403.08	-4.19	-62.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(CO)C2)O1	REAL300030880986	0	45	-1.0	-59.56	399.88	-7.15	-66.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(COC)C2)O1	REAL300030880987	0	48	-1.0	-59.28	422.14	-4.75	-64.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=NNC=N2)O1	REAL300030880988	0	43	-1.0	-59.43	392.36	-4.18	-63.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=NN=CN2)O1	REAL300030880988	1	43	-1.0	-65.92	391.21	-3.85	-69.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CC(N)=O)C2)O1	REAL300030880989	0	45	-1.0	-68.17	406.45	-7.73	-75.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(C)C(=O)C2)O1	REAL300030880990	0	45	-1.0	-60.56	396.30	-5.38	-65.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=NOC=C2)O1	REAL300030880991	0	43	-1.0	-60.96	392.23	-4.05	-65.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C2CC2)C2CC2)O1	REAL300030880992	0	48	-1.0	-56.57	412.68	-2.41	-58.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CCCO2)O1	REAL300030880993	0	48	-1.0	-57.88	417.97	-5.28	-63.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NC(C)=NO2)O1	REAL300030880994	0	42	-1.0	-61.24	391.53	-7.74	-68.98
CCOCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030880995	0	47	-1.0	-58.62	412.51	-5.54	-64.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCCO2)O1	REAL300030880996	0	48	-1.0	-60.16	415.11	-5.26	-65.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CO)O1	REAL300030880997	0	44	-1.0	-59.36	391.78	-8.21	-67.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC=CCC2)O1	REAL300030880998	0	48	-1.0	-57.53	413.79	-3.11	-60.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC=CO2)O1	REAL300030880999	0	46	-1.0	-57.57	406.63	-4.97	-62.54
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(F)F)O1	REAL300030881000	0	41	-1.0	-62.91	384.41	-8.66	-71.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(=O)OC)O1	REAL300030881001	0	43	-1.0	-61.19	390.09	-5.69	-66.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(=O)OC)CC2)O1	REAL300030881002	0	44	-1.0	-56.82	400.07	-5.00	-61.82
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCSC2)O1	REAL300030881003	0	42	-1.0	-58.52	380.84	-4.77	-63.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CO)C(C)(C)C)O1	REAL300030881004	0	50	-1.0	-58.05	414.87	-6.78	-64.83
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C(N)=O)C(C)C)O1	REAL300030881005	0	47	-1.0	-65.55	414.40	-8.04	-73.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030881006	0	42	-1.0	-57.08	376.76	-4.45	-61.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC(O)C2)O1	REAL300030881007	0	48	-1.0	-59.78	415.95	-7.02	-66.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)COC)O1	REAL300030881008	0	50	-1.0	-58.26	429.15	-5.03	-63.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2C=CC=C2)O1	REAL300030881009	0	45	-1.0	-59.86	407.26	-3.48	-63.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(O)CC)O1	REAL300030881010	0	50	-1.0	-59.18	435.62	-6.50	-65.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)CCOC)O1	REAL300030881011	0	50	-1.0	-57.80	413.66	-5.71	-63.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)CC)O1	REAL300030881012	0	47	-1.0	-63.67	417.19	-5.79	-69.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C2(C)CC2)O1	REAL300030881013	0	50	-1.0	-57.37	418.93	-2.21	-59.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CC)C2)O1	REAL300030881014	0	47	-1.0	-56.82	405.88	-2.95	-59.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC(OC)C2)O1	REAL300030881015	0	48	-1.0	-59.46	414.99	-4.47	-63.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CCO)CC2CC2)O1	REAL300030881016	0	48	-1.0	-57.02	418.62	-5.28	-62.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(OC)C2)O1	REAL300030881017	0	48	-1.0	-57.09	411.78	-4.93	-62.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CCC2)O1	REAL300030881018	0	47	-1.0	-57.08	398.32	-2.69	-59.77
CCOCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881019	0	47	-1.0	-55.75	409.53	-4.36	-60.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030881020	0	44	-1.0	-57.27	383.61	-6.97	-64.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(C)(C)C)O1	REAL300030881021	0	52	-1.0	-56.53	424.62	-1.57	-58.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=NC=N2)O1	REAL300030881022	0	42	-1.0	-63.56	389.74	-5.39	-68.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)C(C)(C)C)O1	REAL300030881023	0	48	-1.0	-61.14	420.07	-4.53	-65.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCCO)O1	REAL300030881024	0	47	-1.0	-59.91	415.96	-7.37	-67.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030881025	0	41	-1.0	-57.21	367.76	-5.00	-62.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)CC(C)C)O1	REAL300030881026	0	50	-1.0	-57.93	424.62	-6.95	-64.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2O)O1	REAL300030881027	0	48	-1.0	-57.44	411.31	-7.15	-64.59
CCOC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881028	0	43	-1.0	-61.18	395.33	-5.32	-66.50
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(O)CCC2)O1	REAL300030881029	0	45	-1.0	-58.01	396.69	-7.37	-65.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030881030	0	41	-1.0	-61.49	373.46	-9.54	-71.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@H]2O)O1	REAL300030881031	0	48	-1.0	-60.47	409.03	-7.24	-67.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=NO2)O1	REAL300030881032	0	40	-1.0	-62.73	374.92	-5.80	-68.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC(C)=NN2)O1	REAL300030881033	0	44	-1.0	-61.31	401.80	-6.43	-67.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NNC(C)=C2)O1	REAL300030881033	1	44	-1.0	-63.07	401.79	-6.41	-69.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030881034	0	45	-1.0	-58.49	391.49	-6.23	-64.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CCO)C(C)C)O1	REAL300030881035	0	50	-1.0	-58.08	420.52	-6.93	-65.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CO)COC2)O1	REAL300030881036	0	46	-1.0	-61.84	405.27	-8.64	-70.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CO)CC2)O1	REAL300030881037	0	45	-1.0	-59.88	404.29	-7.63	-67.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CO)CCC2)O1	REAL300030881038	0	48	-1.0	-59.59	417.01	-7.08	-66.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CC)CC2)O1	REAL300030881039	0	47	-1.0	-57.26	411.52	-3.62	-60.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CC)CCC2)O1	REAL300030881040	0	50	-1.0	-57.06	422.26	-3.23	-60.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C[NH+](C)C)O1	REAL300030881041	0	52	0.0	-85.67	435.63	-3.54	-89.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CCCO2)O1	REAL300030881042	0	48	-1.0	-60.38	413.97	-5.39	-65.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)C(N)=O)O1	REAL300030881043	0	44	-1.0	-67.46	395.95	-8.76	-76.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CCCCC2)O1	REAL300030881044	0	48	-1.0	-57.38	415.84	-3.14	-60.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCN(C)C2=O)O1	REAL300030881045	0	45	-1.0	-69.93	403.26	-6.46	-76.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(CO)CC2)O1	REAL300030881046	0	48	-1.0	-58.44	423.71	-6.89	-65.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(O)CCC2)O1	REAL300030881047	0	48	-1.0	-59.60	417.59	-6.74	-66.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC3(CCC3)C2)O1	REAL300030881048	0	48	-1.0	-57.35	411.89	-2.48	-59.83
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)OC)O1	REAL300030881049	0	50	-1.0	-60.85	418.97	-3.62	-64.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(F)(C#N)C2)O1	REAL300030881050	0	42	-1.0	-61.41	390.80	-4.02	-65.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H]2C[C@@H](OC)C2)O1	REAL300030881051	0	48	-1.0	-57.41	415.19	-4.50	-61.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3CCCC[C@H]32)O1	REAL300030881052	0	48	-1.0	-59.79	404.40	-2.62	-62.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C(C)C)C2CCC2)O1	REAL300030881053	0	50	-1.0	-56.58	411.20	-2.13	-58.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)CC2C)O1	REAL300030881054	0	47	-1.0	-56.76	401.46	-2.79	-59.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)CC)O1	REAL300030881055	0	49	-1.0	-56.91	412.36	-3.73	-60.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)COC)O1	REAL300030881056	0	47	-1.0	-58.18	411.77	-5.73	-63.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(F)F)O1	REAL300030881057	0	40	-1.0	-60.08	373.70	-5.40	-65.48
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)O1	REAL300030881057	1	39	-2.0	-101.18	371.97	-5.78	-106.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCSC)O1	REAL300030881058	0	44	-1.0	-58.92	406.28	-4.36	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CO)O1	REAL300030881059	0	47	-1.0	-59.10	406.90	-7.44	-66.54
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(F)(F)F)O1	REAL300030881060	0	40	-1.0	-59.14	379.68	-5.21	-64.35
CCOC(=O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881061	0	46	-1.0	-61.43	417.37	-4.66	-66.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCO)O1	REAL300030881062	0	44	-1.0	-59.77	394.47	-8.16	-67.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030881063	0	46	-1.0	-57.14	397.55	-4.24	-61.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)O)O1	REAL300030881064	0	44	-1.0	-60.14	393.39	-8.12	-68.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN(C)N=C2)O1	REAL300030881065	0	44	-1.0	-61.43	402.77	-5.56	-66.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[N@H+](C)C2CC2)O1	REAL300030881066	0	50	0.0	-83.53	427.26	-3.67	-87.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[N@@H+](C)C2CC2)O1	REAL300030881066	1	50	0.0	-82.99	427.26	-3.65	-86.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C2CC2)O1	REAL300030881066	1	49	-1.0	-57.31	420.87	-6.11	-63.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCCC2)O1	REAL300030881067	0	50	-1.0	-57.08	420.13	-3.22	-60.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(C)(C)C)O1	REAL300030881068	0	50	-1.0	-58.17	423.41	-6.97	-65.14
CCCC(C)(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881069	0	50	-1.0	-58.66	428.57	-6.66	-65.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(O)C(C)C)O1	REAL300030881070	0	50	-1.0	-58.11	421.43	-6.78	-64.89
CCCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881071	0	47	-1.0	-58.86	414.54	-7.32	-66.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(O)C2CC2)O1	REAL300030881072	0	48	-1.0	-58.29	416.41	-6.43	-64.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2=NN=CN2)O1	REAL300030881073	0	43	-1.0	-65.81	395.45	-5.17	-70.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2=NNC=N2)O1	REAL300030881073	1	43	-1.0	-63.60	396.07	-5.55	-69.15
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCC2CC2)O1	REAL300030881074	0	50	-1.0	-57.51	430.24	-2.64	-60.15
CC#CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881075	0	46	-1.0	-61.56	415.39	-6.81	-68.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CCO)CCC2)O1	REAL300030881076	0	48	-1.0	-59.53	405.12	-7.03	-66.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C(C)(C)C2(C)C)O1	REAL300030881077	0	50	-1.0	-56.65	424.35	-2.91	-59.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CCCOC2)O1	REAL300030881078	0	46	-1.0	-59.09	406.94	-5.54	-64.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN=NN2C)O1	REAL300030881079	0	43	-1.0	-63.10	394.70	-7.01	-70.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC(F)F)O1	REAL300030881080	0	43	-1.0	-59.91	390.53	-4.44	-64.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)F)O1	REAL300030881081	0	43	-1.0	-60.07	388.90	-4.75	-64.82
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCSC2)O1	REAL300030881082	0	45	-1.0	-59.01	400.52	-4.11	-63.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2(C)C)O1	REAL300030881083	0	48	-1.0	-60.36	406.13	-6.06	-66.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030881084	0	44	-1.0	-58.88	386.93	-5.67	-64.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)O1	REAL300030881085	0	42	-1.0	-68.48	389.29	-4.33	-72.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(=O)OC)O1	REAL300030881086	0	46	-1.0	-62.02	408.74	-3.92	-65.94
CCCN(CC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881087	0	47	-1.0	-58.95	416.22	-6.52	-65.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CCO)O1	REAL300030881088	0	48	-1.0	-61.35	412.02	-6.09	-67.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCCCO)O1	REAL300030881089	0	50	-1.0	-60.06	437.46	-6.59	-66.65
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CC)O1	REAL300030881090	0	44	-1.0	-58.80	393.17	-8.09	-66.89
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CCOC2)O1	REAL300030881091	0	48	-1.0	-58.12	412.77	-5.62	-63.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)OC)O1	REAL300030881092	0	45	-1.0	-60.80	409.31	-6.89	-67.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(C)CC)O1	REAL300030881093	0	50	-1.0	-58.34	425.78	-6.71	-65.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC#N)O1	REAL300030881094	0	41	-1.0	-63.17	379.27	-5.21	-68.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C(C)C)C(C)C)O1	REAL300030881095	0	52	-1.0	-57.19	425.94	-3.26	-60.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCC(N)=O)O1	REAL300030881096	0	47	-1.0	-65.02	420.72	-7.97	-72.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(=O)N(C)C)O1	REAL300030881097	0	47	-1.0	-60.85	408.25	-6.42	-67.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(SC)CC2)O1	REAL300030881098	0	45	-1.0	-59.55	412.62	-3.81	-63.36
C=CC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881099	0	45	-1.0	-58.38	405.23	-6.04	-64.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2(C)C)O1	REAL300030881100	0	48	-1.0	-57.77	411.95	-5.38	-63.15
CCO[N-]C(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881101	0	44	-2.0	-104.17	409.42	-7.36	-111.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CC2CC2)O1	REAL300030881102	0	45	-1.0	-57.41	406.54	-3.37	-60.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(F)F)O1	REAL300030881103	0	43	-1.0	-59.74	394.16	-4.70	-64.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCCCO)O1	REAL300030881104	0	50	-1.0	-59.46	433.83	-6.66	-66.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CCCO)O1	REAL300030881105	0	50	-1.0	-59.85	432.24	-6.83	-66.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C2CCC2)O1	REAL300030881106	0	50	-1.0	-56.80	407.40	-3.07	-59.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CC#N)O1	REAL300030881107	0	47	-1.0	-64.08	414.61	-4.06	-68.14
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2CCCO2)O1	REAL300030881108	0	45	-1.0	-60.48	396.91	-6.09	-66.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC2CC2)O1	REAL300030881109	0	47	-1.0	-57.19	412.25	-2.13	-59.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C3C=CCC2CC3)O1	REAL300030881110	0	46	-1.0	-56.67	396.55	-2.57	-59.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CC(F)F)O1	REAL300030881111	0	43	-1.0	-57.62	383.57	-3.56	-61.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)CCCO)O1	REAL300030881112	0	47	-1.0	-60.21	411.45	-6.21	-66.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3C(C2)C3(C)C)O1	REAL300030881113	0	48	-1.0	-56.16	410.20	-2.60	-58.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CSC=C2)O1	REAL300030881114	0	41	-1.0	-58.19	389.94	-4.42	-62.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030881115	0	45	-1.0	-58.44	395.51	-6.25	-64.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C2CC2)O1	REAL300030881116	0	47	-1.0	-57.13	409.57	-3.46	-60.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(C)C)O1	REAL300030881117	0	49	-1.0	-56.79	406.97	-3.54	-60.33
C=CCSCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881118	0	45	-1.0	-58.51	419.06	-3.70	-62.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2(C)C)O1	REAL300030881119	0	47	-1.0	-57.07	411.74	-3.69	-60.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C(C)(C)O)O1	REAL300030881120	0	50	-1.0	-56.87	417.16	-6.58	-63.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(COC)C(N)=O)O1	REAL300030881121	0	45	-1.0	-60.88	405.09	-10.45	-71.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2=NNC=N2)O1	REAL300030881122	0	43	-1.0	-60.99	392.86	-5.74	-66.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2=NN=CN2)O1	REAL300030881122	1	43	-1.0	-64.36	391.82	-5.28	-69.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](C(N)=O)C2)O1	REAL300030881123	0	45	-1.0	-64.30	404.81	-8.34	-72.64
C=CCC(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881124	0	48	-1.0	-59.33	421.31	-6.71	-66.04
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](OC)C2)O1	REAL300030881125	0	45	-1.0	-58.82	401.02	-6.10	-64.92
C=C[C@@H]1OCC[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881126	0	46	-1.0	-58.38	408.61	-5.63	-64.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCC[C@H]2OC)O1	REAL300030881127	0	48	-1.0	-59.47	417.50	-5.33	-64.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H]2C[C@H]2CC)O1	REAL300030881128	0	47	-1.0	-57.23	414.30	-3.36	-60.59
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@H]2O)O1	REAL300030881129	0	43	-1.0	-60.71	385.91	-10.31	-71.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H]2C[C@H]2C(C)C)O1	REAL300030881130	0	50	-1.0	-57.17	433.37	-2.82	-59.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C3(C)CC3)CC2)O1	REAL300030881131	0	48	-1.0	-55.89	401.86	-3.04	-58.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCNC(=O)OC)O1	REAL300030881132	0	45	-1.0	-63.16	411.68	-8.62	-71.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2CCC[C@@H]2O)O1	REAL300030881133	0	48	-1.0	-60.06	416.11	-7.03	-67.09
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C2CCC2)O1	REAL300030881134	0	48	-1.0	-58.49	416.14	-6.52	-65.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H]2CCC[C@H]2O)O1	REAL300030881135	0	48	-1.0	-57.86	417.03	-7.09	-64.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030881136	0	42	-1.0	-62.90	380.53	-7.97	-70.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)C(CC)C2)O1	REAL300030881137	0	48	-1.0	-57.56	415.18	-6.19	-63.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030881138	0	45	-1.0	-57.37	389.89	-6.99	-64.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCC(C)C2)O1	REAL300030881139	0	50	-1.0	-55.57	409.06	-2.11	-57.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)C(C)(C)C2)O1	REAL300030881140	0	48	-1.0	-58.51	413.92	-6.46	-64.97
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCNC2=O)O1	REAL300030881141	0	45	-1.0	-59.47	396.73	-7.03	-66.50
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2COC)O1	REAL300030881142	0	45	-1.0	-61.14	396.94	-5.17	-66.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC(C)=NO2)O1	REAL300030881143	0	43	-1.0	-63.15	396.89	-5.19	-68.34
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881144	0	39	-1.0	-58.63	367.33	-5.07	-63.70
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCC(C)C)O1	REAL300030881145	0	52	-1.0	-57.44	443.61	-2.75	-60.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=C(C)C)O1	REAL300030881146	0	44	-1.0	-57.31	392.22	-4.39	-61.70
CCC[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1)C(N)=O	REAL300030881147	0	47	-1.0	-59.31	414.28	-7.98	-67.29
C=CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881148	0	47	-1.0	-57.81	417.36	-3.48	-61.29
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN=N2)O1	REAL300030881149	0	42	-1.0	-67.15	389.82	-6.28	-73.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CCO)C2CC2)O1	REAL300030881150	0	48	-1.0	-57.46	416.15	-6.74	-64.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(F)CC2)O1	REAL300030881151	0	47	-1.0	-57.57	402.91	-3.89	-61.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(=O)N(C)C)O1	REAL300030881152	0	47	-1.0	-63.37	408.23	-6.44	-69.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN2)O1	REAL300030881153	0	42	-1.0	-58.86	384.70	-5.60	-64.46
CCCC(CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1)OC	REAL300030881154	0	50	-1.0	-59.01	432.99	-4.87	-63.88
C#CCCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881155	0	46	-1.0	-60.40	420.33	-6.80	-67.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(OC)C2CC2)O1	REAL300030881156	0	48	-1.0	-59.70	421.07	-5.16	-64.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3(CCC3)C2)O1	REAL300030881157	0	48	-1.0	-57.19	416.45	-3.20	-60.39
C=CCC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881158	0	50	-1.0	-57.14	426.71	-3.14	-60.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@](C)(O)C2)O1	REAL300030881159	0	45	-1.0	-58.70	398.72	-7.84	-66.54
CCO[C@H]1C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881160	0	48	-1.0	-58.91	422.88	-5.12	-64.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@H]2F)O1	REAL300030881161	0	47	-1.0	-59.70	404.38	-3.85	-63.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCC[C@H]2O)O1	REAL300030881162	0	45	-1.0	-59.99	394.45	-7.71	-67.70
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CF)CCC2)O1	REAL300030881163	0	44	-1.0	-56.79	379.56	-4.51	-61.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC2(C)C(C)C)O1	REAL300030881164	0	50	-1.0	-57.18	423.30	-3.16	-60.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C(C)C)O1	REAL300030881165	0	47	-1.0	-57.07	413.30	-3.57	-60.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCO[C@H]2CC)O1	REAL300030881166	0	48	-1.0	-57.72	417.15	-5.44	-63.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC[C@@H]3C[C@@H]32)O1	REAL300030881167	0	48	-1.0	-56.84	405.47	-3.33	-60.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2CC(C)C)O1	REAL300030881168	0	50	-1.0	-57.22	433.17	-2.82	-60.04
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2COC[C@H]2OC)O1	REAL300030881169	0	46	-1.0	-58.26	405.59	-7.65	-65.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@H]2OC)O1	REAL300030881170	0	46	-1.0	-60.48	407.58	-7.96	-68.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC(F)C2)O1	REAL300030881171	0	47	-1.0	-58.64	405.19	-3.80	-62.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=C(C#N)CC2)O1	REAL300030881172	0	43	-1.0	-59.90	392.38	-3.16	-63.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(F)C2)O1	REAL300030881173	0	44	-1.0	-57.04	391.96	-3.62	-60.66
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC=C(F)C2)O1	REAL300030881174	0	42	-1.0	-57.90	377.64	-3.42	-61.32
C=CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881175	0	45	-1.0	-56.41	395.62	-2.67	-59.08
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2(CO)CC2)O1	REAL300030881176	0	45	-1.0	-61.38	394.45	-6.73	-68.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)(C(C)C)C2)O1	REAL300030881177	0	48	-1.0	-58.62	419.75	-6.44	-65.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOCC2CC2)O1	REAL300030881178	0	48	-1.0	-57.90	426.94	-4.72	-62.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC(C)(C)C)O1	REAL300030881179	0	50	-1.0	-57.45	429.57	-5.17	-62.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=C(C)C=CO2)O1	REAL300030881180	0	44	-1.0	-60.60	401.26	-4.60	-65.20
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCCOC)O1	REAL300030881181	0	50	-1.0	-59.26	438.22	-4.97	-64.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2=CC=CN2)O1	REAL300030881182	0	45	-1.0	-58.14	401.22	-4.92	-63.06
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCCC[C@@H]2O)O1	REAL300030881183	0	48	-1.0	-57.48	411.31	-7.15	-64.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)O)O1	REAL300030881184	0	47	-1.0	-59.21	414.85	-7.32	-66.53
C=CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881185	0	47	-1.0	-57.63	407.32	-3.65	-61.28
C=CCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881186	0	50	-1.0	-57.49	435.23	-2.76	-60.25
CC=CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881187	0	48	-1.0	-58.60	422.32	-6.85	-65.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)CC2CC2)O1	REAL300030881188	0	48	-1.0	-58.48	421.63	-6.63	-65.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN(C)C=C2)O1	REAL300030881189	0	45	-1.0	-59.56	407.31	-3.70	-63.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCC2)O1	REAL300030881190	0	47	-1.0	-57.07	404.50	-3.78	-60.85
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881191	0	39	-1.0	-58.58	362.24	-5.33	-63.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](O)COC)O1	REAL300030881192	0	45	-1.0	-61.13	405.91	-9.63	-70.76
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)SC)O1	REAL300030881193	0	44	-1.0	-57.39	401.36	-4.50	-61.89
CCCC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030881194	0	50	-1.0	-57.16	432.80	-2.86	-60.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOCC(N)=O)O1	REAL300030881195	0	45	-1.0	-66.67	411.99	-9.10	-75.77
C=C(C)COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881196	0	48	-1.0	-58.22	427.58	-4.85	-63.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C(C)C)O1	REAL300030881197	0	47	-1.0	-58.69	399.18	-3.19	-61.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(CC)C2)O1	REAL300030881198	0	47	-1.0	-58.61	407.06	-3.27	-61.88
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CC)O1	REAL300030881199	0	44	-1.0	-58.88	387.08	-3.67	-62.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCCCO)O1	REAL300030881200	0	50	-1.0	-59.01	433.28	-5.55	-64.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)(C)C(N)=O)O1	REAL300030881201	0	47	-1.0	-63.55	402.93	-7.17	-70.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCOC)O1	REAL300030881202	0	47	-1.0	-59.26	416.72	-5.75	-65.01
CCOCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881203	0	50	-1.0	-59.24	438.58	-4.78	-64.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(O)CCCC2)O1	REAL300030881204	0	48	-1.0	-57.75	413.41	-6.75	-64.50
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)C)O1	REAL300030881205	0	49	-1.0	-57.29	422.11	-3.52	-60.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(CC)CC)O1	REAL300030881206	0	52	-1.0	-56.47	424.79	-3.32	-59.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCOC)O1	REAL300030881207	0	47	-1.0	-58.05	413.08	-5.81	-63.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(O)CC)O1	REAL300030881208	0	47	-1.0	-59.08	414.12	-7.29	-66.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NC=C(C)O2)O1	REAL300030881209	0	43	-1.0	-61.16	397.36	-7.82	-68.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030881210	0	44	-1.0	-57.05	376.70	-4.66	-61.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CCC2)O1	REAL300030881211	0	45	-1.0	-56.96	390.48	-3.99	-60.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)OCCO2)O1	REAL300030881212	0	46	-1.0	-59.44	407.85	-6.69	-66.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CC)COC2)O1	REAL300030881213	0	48	-1.0	-58.68	408.01	-5.45	-64.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030881214	0	41	-1.0	-57.58	364.88	-5.27	-62.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(N)=O)CCC2)O1	REAL300030881215	0	45	-1.0	-62.26	391.82	-8.38	-70.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C3CC3)CC2)O1	REAL300030881216	0	48	-1.0	-57.04	413.53	-2.70	-59.74
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C#N)CCC2)O1	REAL300030881217	0	45	-1.0	-61.03	406.16	-4.19	-65.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC3CC3C2)O1	REAL300030881218	0	48	-1.0	-56.88	406.17	-3.30	-60.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCSC2C)O1	REAL300030881219	0	45	-1.0	-58.04	397.41	-3.81	-61.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)O1	REAL300030881220	0	46	-1.0	-57.97	398.37	-5.82	-63.79
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881221	0	44	-1.0	-57.10	391.67	-3.21	-60.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CO)CC(C)C)O1	REAL300030881222	0	50	-1.0	-57.94	425.96	-6.92	-64.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CO)CC(C)C)O1	REAL300030881223	0	50	-1.0	-57.90	424.62	-6.96	-64.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCC3C2)O1	REAL300030881224	0	45	-1.0	-56.72	389.81	-3.07	-59.79
CCO[C@H]1C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881225	0	48	-1.0	-58.47	422.51	-5.09	-63.56
CCNC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881226	0	44	-1.0	-63.64	399.10	-7.87	-71.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030881227	0	42	-1.0	-58.16	376.12	-4.55	-62.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)F)O1	REAL300030881228	0	46	-1.0	-60.02	405.55	-4.30	-64.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030881229	0	42	-1.0	-59.23	385.63	-8.31	-67.54
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2(CO)CC2)O1	REAL300030881230	0	48	-1.0	-57.88	415.00	-6.76	-64.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@H]2O)O1	REAL300030881231	0	48	-1.0	-60.47	409.03	-7.24	-67.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=CNC=N2)O1	REAL300030881232	0	44	-1.0	-66.92	399.33	-3.87	-70.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=CN=CN2)O1	REAL300030881232	1	44	-1.0	-65.75	398.39	-3.94	-69.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)C2CCC2)O1	REAL300030881233	0	48	-1.0	-58.20	416.29	-7.03	-65.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)OC)O1	REAL300030881234	0	46	-1.0	-59.28	409.29	-7.23	-66.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C(C)CC)O1	REAL300030881235	0	49	-1.0	-56.36	400.79	-2.71	-59.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)(C)CC)O1	REAL300030881236	0	52	-1.0	-56.93	421.45	-3.48	-60.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2(CO)C3)O1	REAL300030881237	0	46	-1.0	-58.35	397.20	-5.44	-63.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCSC)O1	REAL300030881238	0	41	-1.0	-58.30	384.78	-5.14	-63.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030881239	0	42	-1.0	-57.21	370.40	-4.71	-61.92
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C(N)=O)O1	REAL300030881240	0	45	-1.0	-69.71	396.47	-6.22	-75.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](C(N)=O)C2)O1	REAL300030881241	0	45	-1.0	-63.05	404.07	-8.42	-71.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3(C2)CCCO3)O1	REAL300030881242	0	46	-1.0	-63.05	405.23	-5.14	-68.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@@H](C)C(=O)OC)O1	REAL300030881243	0	46	-1.0	-55.97	407.84	-3.88	-59.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C2CC2)O1	REAL300030881244	0	47	-1.0	-56.51	405.01	-3.39	-59.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COCC2CC)O1	REAL300030881245	0	48	-1.0	-57.69	414.52	-5.67	-63.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C(C)O)O1	REAL300030881246	0	48	-1.0	-59.03	406.04	-5.58	-64.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C2CC2)C2CC2)O1	REAL300030881247	0	45	-1.0	-56.46	388.58	-2.65	-59.11
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2(C)COC2)O1	REAL300030881248	0	48	-1.0	-58.89	414.33	-4.43	-63.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CCCC2)O1	REAL300030881249	0	45	-1.0	-57.51	399.05	-3.70	-61.21
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881250	0	44	-1.0	-56.00	387.75	-3.42	-59.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C(C)C)C2CC2)O1	REAL300030881251	0	50	-1.0	-56.34	422.61	-2.87	-59.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC(O)C3C2)O1	REAL300030881252	0	46	-1.0	-59.06	398.57	-6.41	-65.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(C)C2)O1	REAL300030881253	0	47	-1.0	-56.64	400.27	-3.72	-60.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2(C)C)O1	REAL300030881254	0	47	-1.0	-56.61	401.53	-3.85	-60.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC3(COC3)C2)O1	REAL300030881255	0	46	-1.0	-58.81	402.12	-5.22	-64.03
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881256	0	42	-1.0	-57.73	373.01	-8.40	-66.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2(C)C3)O1	REAL300030881257	0	45	-1.0	-57.80	390.29	-3.06	-60.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030881258	0	44	-1.0	-59.20	393.35	-8.11	-67.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(CO)C2)O1	REAL300030881259	0	45	-1.0	-60.25	399.87	-7.79	-68.04
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H](O)[C@@H](O)C2)O1	REAL300030881260	0	43	-1.0	-60.17	386.67	-11.01	-71.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCNC2=O)O1	REAL300030881261	0	42	-1.0	-60.44	376.16	-8.69	-69.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2(C)C)O1	REAL300030881262	0	50	-1.0	-57.78	431.32	-1.78	-59.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOCCF)O1	REAL300030881263	0	44	-1.0	-59.56	401.85	-6.16	-65.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCOC(C)C)O1	REAL300030881264	0	47	-1.0	-57.47	415.54	-5.55	-63.02
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC2CCC2)O1	REAL300030881265	0	50	-1.0	-57.58	425.23	-2.89	-60.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](SC)C2)O1	REAL300030881266	0	45	-1.0	-58.13	411.72	-3.90	-62.03
C#CCC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881267	0	46	-1.0	-58.05	418.12	-5.26	-63.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](OC)C2)O1	REAL300030881268	0	45	-1.0	-58.91	401.15	-6.03	-64.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030881269	0	41	-1.0	-57.22	372.84	-4.88	-62.10
CCON(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881270	0	44	-1.0	-57.82	392.19	-3.53	-61.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030881271	0	41	-1.0	-57.22	372.84	-4.88	-62.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@@H]2F)O1	REAL300030881272	0	47	-1.0	-56.84	402.30	-3.89	-60.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3(CC3)C2)O1	REAL300030881273	0	45	-1.0	-57.01	400.13	-3.62	-60.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC23CC3)O1	REAL300030881274	0	48	-1.0	-56.53	414.04	-2.99	-59.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@@H]2O)O1	REAL300030881275	0	43	-1.0	-60.35	384.64	-10.00	-70.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2OC3CCC2CC3)O1	REAL300030881276	0	46	-1.0	-58.37	394.76	-3.21	-61.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(O)C2)O1	REAL300030881277	0	45	-1.0	-60.09	399.65	-7.71	-67.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2C[C@@H](O)C2)O1	REAL300030881278	0	45	-1.0	-60.09	399.69	-7.71	-67.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOCC2O)O1	REAL300030881279	0	46	-1.0	-61.03	400.21	-9.64	-70.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)OC2C)O1	REAL300030881280	0	48	-1.0	-57.69	412.31	-5.18	-62.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC2CCCC3)O1	REAL300030881281	0	48	-1.0	-57.20	401.00	-3.47	-60.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C[C@H]2C[C@@H](O)C2)O1	REAL300030881282	0	48	-1.0	-58.30	417.48	-5.88	-64.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2COC)O1	REAL300030881283	0	48	-1.0	-58.69	412.43	-4.21	-62.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2OC3C=CC2CC3)O1	REAL300030881284	0	44	-1.0	-57.86	387.39	-3.30	-61.16
CCCC(CCO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881285	0	50	-1.0	-58.34	425.79	-6.71	-65.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CO)C2)O1	REAL300030881286	0	45	-1.0	-58.95	400.08	-7.74	-66.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)[C@@H](O)C2)O1	REAL300030881287	0	46	-1.0	-60.71	399.71	-9.56	-70.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030881288	0	45	-1.0	-58.44	395.51	-6.25	-64.69
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN=CN2C)O1	REAL300030881289	0	44	-1.0	-61.12	400.10	-4.23	-65.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@@H]2O)O1	REAL300030881290	0	48	-1.0	-57.39	406.32	-7.04	-64.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(COC)C2)O1	REAL300030881291	0	48	-1.0	-58.21	421.99	-5.30	-63.51
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C(N)=O)C2)O1	REAL300030881292	0	45	-1.0	-66.26	404.24	-8.37	-74.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COCC[C@H]2O)O1	REAL300030881293	0	46	-1.0	-62.09	400.12	-9.62	-71.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(C)(C)O)O1	REAL300030881294	0	50	-1.0	-58.52	402.20	-7.32	-65.84
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCC[C@H]2O)O1	REAL300030881295	0	45	-1.0	-58.48	392.79	-7.37	-65.85
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCS[C@H](C)C2)O1	REAL300030881296	0	45	-1.0	-57.08	400.39	-2.93	-60.01
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CC(=O)OC)O1	REAL300030881297	0	46	-1.0	-65.44	409.61	-4.77	-70.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)COC)O1	REAL300030881298	0	47	-1.0	-56.56	405.26	-4.44	-61.00
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3C=CC2C3)O1	REAL300030881299	0	43	-1.0	-58.60	381.09	-3.17	-61.77
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CCCC1	REAL300030881300	0	46	-1.0	-58.76	396.82	-3.68	-62.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2CO)O1	REAL300030881301	0	43	-1.0	-58.82	383.40	-6.84	-65.66
C=C(C)CC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881302	0	48	-1.0	-58.76	421.89	-7.02	-65.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)COC)O1	REAL300030881303	0	44	-1.0	-58.71	390.65	-6.51	-65.22
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030881304	0	40	-1.0	-58.58	373.69	-4.47	-63.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](COC)C2)O1	REAL300030881305	0	48	-1.0	-58.28	422.26	-5.32	-63.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C3CC3)C2)O1	REAL300030881306	0	48	-1.0	-57.37	420.22	-2.86	-60.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCNC(=O)C2)O1	REAL300030881307	0	45	-1.0	-69.06	393.04	-6.69	-75.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H]3COC[C@@H]3C2)O1	REAL300030881308	0	46	-1.0	-59.69	397.13	-5.11	-64.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC[C@H]2O)O1	REAL300030881309	0	46	-1.0	-61.02	400.28	-9.65	-70.67
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC23CCC3)O1	REAL300030881310	0	45	-1.0	-59.29	393.96	-3.31	-62.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(F)F)O1	REAL300030881311	0	43	-1.0	-60.86	395.71	-4.54	-65.40
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2=NC=CO2)O1	REAL300030881312	0	43	-1.0	-61.22	391.44	-8.00	-69.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H](O)[C@@H]2C)O1	REAL300030881313	0	48	-1.0	-58.14	404.74	-6.14	-64.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(C)C2)O1	REAL300030881314	0	47	-1.0	-57.03	404.76	-3.84	-60.87
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@]23C[C@H]2COC3)O1	REAL300030881315	0	43	-1.0	-58.98	381.42	-6.62	-65.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@@H]2CCC[C@H]2O)O1	REAL300030881316	0	48	-1.0	-61.12	410.59	-6.16	-67.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@@H]2COC[C@H]2O)O1	REAL300030881317	0	46	-1.0	-60.53	401.62	-8.69	-69.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC=CCC2)O1	REAL300030881318	0	48	-1.0	-57.07	406.01	-3.39	-60.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCF)O1	REAL300030881319	0	43	-1.0	-57.98	385.45	-3.63	-61.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)C(C)(C)C)O1	REAL300030881320	0	52	-1.0	-56.73	423.94	-3.08	-59.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC(C)CC2)O1	REAL300030881321	0	48	-1.0	-56.02	401.97	-3.89	-59.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCC(C)C2)O1	REAL300030881322	0	48	-1.0	-60.81	406.83	-4.51	-65.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)(C)OC)O1	REAL300030881323	0	50	-1.0	-56.80	417.74	-5.50	-62.30
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COCC2C)O1	REAL300030881324	0	45	-1.0	-58.25	390.67	-6.13	-64.38
C#CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881325	0	45	-1.0	-55.79	399.85	-2.74	-58.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](CO)C2)O1	REAL300030881326	0	45	-1.0	-60.64	399.47	-7.74	-68.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3C=CC2O3)O1	REAL300030881327	0	44	-1.0	-59.12	391.13	-5.99	-65.11
C#CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030881328	0	43	-1.0	-58.39	396.23	-3.71	-62.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030881329	0	42	-1.0	-58.55	375.92	-7.57	-66.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(CC)C(N)=O)O1	REAL300030881330	0	47	-1.0	-61.46	393.03	-7.82	-69.28
CCCC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881331	0	50	-1.0	-58.87	435.62	-6.52	-65.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030881332	0	42	-1.0	-58.99	378.82	-8.40	-67.39
C#CCN(C1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881333	0	46	-1.0	-59.26	406.29	-2.20	-61.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC2(C)CC)O1	REAL300030881334	0	47	-1.0	-56.66	408.58	-3.63	-60.29
C#CCN(CC(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881335	0	48	-1.0	-55.98	422.15	-1.82	-57.80
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2COCCC2C)O1	REAL300030881336	0	45	-1.0	-58.62	380.64	-5.54	-64.16
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CCC2)O1	REAL300030881337	0	47	-1.0	-57.27	403.55	-2.31	-59.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C2CC2)C2CCC2)O1	REAL300030881338	0	48	-1.0	-56.38	399.79	-2.15	-58.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC(C)=N2)O1	REAL300030881339	0	43	-1.0	-64.37	397.37	-8.03	-72.40
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(O)CC)O1	REAL300030881340	0	47	-1.0	-58.48	402.92	-7.42	-65.90
C#CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881341	0	43	-1.0	-57.06	394.84	-6.22	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C(C)O)O1	REAL300030881342	0	50	-1.0	-58.38	418.69	-6.83	-65.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CO)C2CC2)O1	REAL300030881343	0	48	-1.0	-59.43	421.36	-6.76	-66.19
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC3CCCC32)O1	REAL300030881344	0	48	-1.0	-56.77	401.46	-2.57	-59.34
CCCC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881345	0	50	-1.0	-57.40	422.12	-1.97	-59.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H]3C[C@]3(C)C2)O1	REAL300030881346	0	45	-1.0	-56.28	396.77	-2.86	-59.14
C#CC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881347	0	41	-1.0	-58.31	386.47	-7.41	-65.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCCC2C)O1	REAL300030881348	0	48	-1.0	-59.70	394.03	-4.29	-63.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NN=C(C)N2)O1	REAL300030881349	0	43	-1.0	-68.44	395.97	-6.05	-74.49
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NNC(C)=N2)O1	REAL300030881349	1	43	-1.0	-63.21	396.55	-6.46	-69.67
C=CCCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881350	0	50	-1.0	-57.09	434.34	-1.54	-58.63
C#CC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881351	0	43	-1.0	-60.12	388.91	-3.05	-63.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2CCC3)O1	REAL300030881352	0	48	-1.0	-56.90	400.16	-2.41	-59.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COC(C)(C)C2)O1	REAL300030881353	0	48	-1.0	-57.84	415.76	-5.57	-63.41
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C(N)=O)C(C)C)O1	REAL300030881354	0	47	-1.0	-58.76	411.94	-8.23	-66.99
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(CCO)C2)O1	REAL300030881355	0	48	-1.0	-59.34	421.52	-6.94	-66.28
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881356	0	44	-1.0	-56.83	375.18	-4.53	-61.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(C)(C)O)O1	REAL300030881357	0	47	-1.0	-58.47	403.16	-7.31	-65.78
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C2CCC2)O1	REAL300030881358	0	48	-1.0	-58.47	409.89	-2.26	-60.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](O)COC)O1	REAL300030881359	0	45	-1.0	-60.92	406.03	-9.61	-70.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(O)C2CC2)O1	REAL300030881360	0	48	-1.0	-58.81	424.91	-6.56	-65.37
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(SC)C2)O1	REAL300030881361	0	45	-1.0	-58.10	412.28	-3.88	-61.98
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC=CC[C@H]2C)O1	REAL300030881362	0	48	-1.0	-56.91	409.31	-3.26	-60.17
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCC2(C)C3)O1	REAL300030881363	0	48	-1.0	-57.92	404.25	-2.46	-60.38
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881364	0	42	-1.0	-57.34	377.61	-3.78	-61.12
C=CCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881365	0	47	-1.0	-56.42	413.56	-2.30	-58.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)(C)C)O1	REAL300030881366	0	49	-1.0	-56.68	409.51	-3.88	-60.56
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(C)(C)C2)O1	REAL300030881367	0	50	-1.0	-56.12	413.35	-3.13	-59.25
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030881368	0	39	-1.0	-60.11	361.64	-7.79	-67.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCOCC2)O1	REAL300030881369	0	48	-1.0	-57.12	407.87	-4.50	-61.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)C2CCC2)O1	REAL300030881370	0	50	-1.0	-56.59	415.32	-2.62	-59.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(CO)C2)O1	REAL300030881371	0	48	-1.0	-58.80	415.31	-6.44	-65.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCCO2)O1	REAL300030881372	0	43	-1.0	-57.25	378.97	-5.38	-62.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030881373	0	45	-1.0	-58.55	396.71	-7.07	-65.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C)(C2)C3)O1	REAL300030881374	0	45	-1.0	-56.78	393.07	-4.16	-60.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(OC(C)=O)C2)O1	REAL300030881375	0	44	-1.0	-62.04	404.48	-4.22	-66.26
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2OC)O1	REAL300030881376	0	48	-1.0	-59.99	414.51	-4.48	-64.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3OCC[C@H]32)O1	REAL300030881377	0	43	-1.0	-62.52	379.51	-5.55	-68.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CN=CC=N2)O1	REAL300030881378	0	42	-1.0	-63.08	389.65	-7.07	-70.15
CCCN(CCCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881379	0	50	-1.0	-60.08	432.95	-5.45	-65.53
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CC(=O)N(C)C2)O1	REAL300030881380	0	45	-1.0	-66.64	403.36	-6.43	-73.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CC(C)C)O1	REAL300030881381	0	50	-1.0	-58.95	423.49	-2.47	-61.42
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](O)[C@H](F)C2)O1	REAL300030881382	0	42	-1.0	-59.88	382.55	-7.55	-67.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030881383	0	42	-1.0	-58.42	376.05	-7.63	-66.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC(=O)N(C)C2)O1	REAL300030881384	0	45	-1.0	-63.05	401.78	-6.42	-69.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2(O)CC2)O1	REAL300030881385	0	45	-1.0	-57.04	395.79	-5.86	-62.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)CO2)O1	REAL300030881386	0	43	-1.0	-62.18	388.08	-8.00	-70.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)COC(C)C)O1	REAL300030881387	0	50	-1.0	-58.40	432.78	-4.78	-63.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(C)C2)O1	REAL300030881388	0	47	-1.0	-56.38	399.16	-3.87	-60.25
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881389	0	40	-1.0	-58.50	369.75	-4.78	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2CO)O1	REAL300030881390	0	48	-1.0	-60.91	416.05	-6.23	-67.14
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CF)O1	REAL300030881391	0	41	-1.0	-61.55	378.86	-8.77	-70.32
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3(CC3)CO2)O1	REAL300030881392	0	43	-1.0	-58.40	388.44	-3.94	-62.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030881393	0	40	-1.0	-60.52	362.98	-5.66	-66.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC2CC2)C2CC2)O1	REAL300030881394	0	48	-1.0	-56.17	418.57	-1.55	-57.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@@H](C)C(=O)NC)O1	REAL300030881395	0	47	-1.0	-65.01	411.74	-6.34	-71.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC(C)(C)O)O1	REAL300030881396	0	50	-1.0	-59.18	431.44	-6.78	-65.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(CC)CC)O1	REAL300030881397	0	49	-1.0	-56.76	397.51	-3.96	-60.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2(C)O)O1	REAL300030881398	0	48	-1.0	-60.05	409.46	-6.85	-66.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)O)O1	REAL300030881399	0	42	-1.0	-63.54	388.66	-9.28	-72.82
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(F)C2)O1	REAL300030881400	0	44	-1.0	-58.53	394.85	-4.20	-62.73
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C3CCOCC32)O1	REAL300030881401	0	46	-1.0	-58.51	397.70	-4.72	-63.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)CC(C)C)O1	REAL300030881402	0	52	-1.0	-56.73	418.09	-2.84	-59.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CO)C(C)C)O1	REAL300030881403	0	47	-1.0	-58.20	406.44	-7.61	-65.81
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2C3CCCC32)O1	REAL300030881404	0	48	-1.0	-57.07	396.63	-2.16	-59.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030881405	0	42	-1.0	-57.97	372.68	-3.67	-61.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@@H]3CC[C@H]2O3)O1	REAL300030881406	0	46	-1.0	-58.76	394.79	-5.60	-64.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2OC)O1	REAL300030881407	0	45	-1.0	-59.71	401.22	-6.04	-65.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@@H]2F)O1	REAL300030881408	0	42	-1.0	-58.93	379.29	-6.77	-65.70
C=C1COCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881409	0	43	-1.0	-58.27	388.76	-6.50	-64.77
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)O1	REAL300030881410	0	44	-1.0	-59.71	390.43	-3.63	-63.34
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C3CCCCC32)O1	REAL300030881411	0	48	-1.0	-56.79	411.89	-3.13	-59.92
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C(N)=O)C2CC2)O1	REAL300030881412	0	45	-1.0	-65.62	403.62	-8.30	-73.92
C#C[C@]1(C)CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881413	0	46	-1.0	-60.28	405.35	-2.58	-62.86
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(O)CF)O1	REAL300030881414	0	44	-1.0	-61.72	394.16	-5.96	-67.68
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCNC2=O)O1	REAL300030881415	0	42	-1.0	-60.48	376.17	-8.68	-69.16
C#CCN(CCOC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881416	0	46	-1.0	-56.42	417.10	-3.82	-60.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(C)(C)C)O1	REAL300030881417	0	49	-1.0	-56.98	407.23	-3.97	-60.95
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CC(C)C)O1	REAL300030881418	0	49	-1.0	-57.14	415.84	-3.69	-60.83
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)OC2CCCC2)O1	REAL300030881419	0	48	-1.0	-55.43	415.56	-2.20	-57.63
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C3CCC2(C)CC3)O1	REAL300030881420	0	48	-1.0	-57.80	405.72	-2.40	-60.20
C#CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881421	0	43	-1.0	-59.47	389.83	-3.80	-63.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(CC)CO)O1	REAL300030881422	0	47	-1.0	-58.67	407.48	-7.08	-65.75
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3COC[C@H]3O2)O1	REAL300030881423	0	44	-1.0	-61.99	390.18	-5.76	-67.75
C#CC1CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881424	0	46	-1.0	-58.12	409.48	-3.34	-61.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC23CC3)O1	REAL300030881425	0	45	-1.0	-57.51	388.94	-2.82	-60.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(CC)C2)O1	REAL300030881426	0	50	-1.0	-56.81	425.21	-3.29	-60.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)COC2)O1	REAL300030881427	0	45	-1.0	-59.14	396.24	-6.43	-65.57
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)CO2)O1	REAL300030881428	0	43	-1.0	-58.82	383.50	-7.39	-66.21
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCOC2CC2)O1	REAL300030881429	0	48	-1.0	-57.82	421.91	-3.49	-61.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(F)C2)O1	REAL300030881430	0	44	-1.0	-57.56	383.35	-4.49	-62.05
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2(O)CC2)O1	REAL300030881431	0	45	-1.0	-58.63	400.12	-7.49	-66.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CC(C)C)O1	REAL300030881432	0	49	-1.0	-56.85	414.53	-3.70	-60.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(=O)N(C)C2)O1	REAL300030881433	0	42	-1.0	-59.95	383.36	-5.50	-65.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[C@@H](O)CO)O1	REAL300030881434	0	45	-1.0	-62.25	404.73	-11.21	-73.46
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@@]2(C)O)O1	REAL300030881435	0	45	-1.0	-58.98	396.42	-7.60	-66.58
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CN(C(C)=O)C2)O1	REAL300030881436	0	45	-1.0	-63.03	407.78	-6.59	-69.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CC)COC)O1	REAL300030881437	0	47	-1.0	-57.57	414.41	-5.67	-63.24
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(=O)NC)O1	REAL300030881438	0	47	-1.0	-58.72	401.11	-7.48	-66.20
C#CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881439	0	43	-1.0	-58.63	398.31	-2.55	-61.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(OC)C2)O1	REAL300030881440	0	45	-1.0	-60.02	398.01	-5.26	-65.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CC)COC)O1	REAL300030881441	0	47	-1.0	-58.18	411.77	-5.73	-63.91
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CN(C(N)=O)C2)O1	REAL300030881442	0	44	-1.0	-65.21	401.25	-9.18	-74.39
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCC(O)C2)O1	REAL300030881443	0	46	-1.0	-61.06	397.15	-8.40	-69.46
CCCCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881444	0	52	-1.0	-57.01	435.87	-2.60	-59.61
C=CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030881445	0	45	-1.0	-56.66	395.73	-3.88	-60.54
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C3C4CC2CC43)O1	REAL300030881446	0	46	-1.0	-57.37	397.61	-3.06	-60.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(CC)C2CCOC2)O1	REAL300030881447	0	48	-1.0	-59.78	400.66	-3.83	-63.61
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030881448	0	45	-1.0	-58.10	391.33	-6.83	-64.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C2(C)CC2)O1	REAL300030881449	0	48	-1.0	-58.05	420.24	-7.02	-65.07
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2(C)C)O1	REAL300030881450	0	48	-1.0	-58.51	408.17	-6.32	-64.83
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(C)C)O1	REAL300030881451	0	47	-1.0	-58.54	409.72	-7.58	-66.12
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC[C@H]2C)O1	REAL300030881452	0	45	-1.0	-55.38	388.98	-2.94	-58.32
C#CC(CC1CC1)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881453	0	46	-1.0	-59.09	418.54	-2.95	-62.04
C#C[C@@]1(C)CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881454	0	46	-1.0	-56.89	403.86	-2.49	-59.38
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(C)(C)C)O1	REAL300030881455	0	52	-1.0	-56.75	409.43	-3.70	-60.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC3(CC3)C2)O1	REAL300030881456	0	48	-1.0	-56.66	413.45	-2.06	-58.72
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)O1	REAL300030881457	0	43	-1.0	-59.93	386.67	-11.01	-70.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC23CCC3)O1	REAL300030881458	0	48	-1.0	-57.28	413.78	-3.07	-60.35
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CCO2)O1	REAL300030881459	0	43	-1.0	-59.87	383.79	-7.44	-67.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@@H]2C)O1	REAL300030881460	0	50	-1.0	-56.65	412.97	-2.99	-59.64
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CC)CCCO)O1	REAL300030881461	0	50	-1.0	-61.41	425.79	-6.72	-68.13
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CCOC)CC2)O1	REAL300030881462	0	48	-1.0	-57.27	418.34	-5.32	-62.59
C#CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881463	0	48	-1.0	-59.44	431.83	-2.74	-62.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CCC(C2)OC3)O1	REAL300030881464	0	46	-1.0	-58.97	390.33	-5.99	-64.96
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030881465	0	45	-1.0	-57.37	389.89	-6.99	-64.36
C=C1CC(N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881466	0	45	-1.0	-56.85	395.19	-2.94	-59.79
CCO[C@@H]1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030881467	0	48	-1.0	-57.14	419.87	-4.31	-61.45
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030881468	0	45	-1.0	-58.55	396.71	-7.07	-65.62
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)CC2C)O1	REAL300030881469	0	48	-1.0	-59.04	413.79	-6.40	-65.44
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCCC[C@H]2C)O1	REAL300030881470	0	50	-1.0	-57.00	415.25	-2.90	-59.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCCCC2)O1	REAL300030881471	0	48	-1.0	-57.83	399.50	-2.77	-60.60
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030881472	0	44	-1.0	-57.13	380.70	-3.39	-60.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC(C)=C2)O1	REAL300030881473	0	44	-1.0	-59.14	402.61	-4.57	-63.71
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C(C)O)O1	REAL300030881474	0	48	-1.0	-57.18	408.18	-5.75	-62.93
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(O)CC)O1	REAL300030881475	0	47	-1.0	-58.68	407.07	-7.42	-66.10
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H]3CC[C@@]32C)O1	REAL300030881476	0	48	-1.0	-56.99	405.43	-2.34	-59.33
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC[C@@H]2C)O1	REAL300030881477	0	45	-1.0	-55.35	389.03	-2.92	-58.27
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H]2CCC[C@@H]2O)O1	REAL300030881478	0	48	-1.0	-59.44	414.99	-6.87	-66.31
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2C3CCC23)O1	REAL300030881479	0	45	-1.0	-57.69	395.59	-3.54	-61.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COC3(CC3)C2)O1	REAL300030881480	0	46	-1.0	-59.23	407.10	-5.52	-64.75
CCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881481	0	49	-1.0	-57.15	422.42	-3.32	-60.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(O)CC)O1	REAL300030881482	0	47	-1.0	-57.33	407.21	-6.14	-63.47
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2CCC[C@H]2O)O1	REAL300030881483	0	48	-1.0	-58.01	414.63	-6.89	-64.90
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2(C)C)O1	REAL300030881484	0	45	-1.0	-56.88	390.76	-3.04	-59.92
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030881485	0	44	-1.0	-57.17	379.83	-3.38	-60.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030881486	0	44	-1.0	-57.17	379.83	-3.38	-60.55
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CF)C2)O1	REAL300030881487	0	44	-1.0	-59.12	395.14	-4.24	-63.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)[C@H](C)OC)O1	REAL300030881488	0	47	-1.0	-58.35	409.69	-5.68	-64.03
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C(C)CC2CO)O1	REAL300030881489	0	45	-1.0	-58.65	396.02	-6.89	-65.54
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)[C@@H](C)OC)O1	REAL300030881490	0	47	-1.0	-57.20	406.98	-5.74	-62.94
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCCC[C@@H]2O)O1	REAL300030881491	0	48	-1.0	-57.39	406.32	-7.04	-64.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CCO)C2CC2)O1	REAL300030881492	0	48	-1.0	-58.51	411.21	-6.54	-65.05
CC#CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030881493	0	45	-1.0	-57.69	407.52	-3.45	-61.14
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(O)C(C)C)O1	REAL300030881494	0	50	-1.0	-56.95	421.03	-6.48	-63.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(=O)NC)CC2)O1	REAL300030881495	0	45	-1.0	-60.02	402.10	-7.26	-67.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C#N)C2)O1	REAL300030881496	0	42	-1.0	-62.50	387.75	-4.68	-67.18
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2=COC=C2)O1	REAL300030881497	0	44	-1.0	-59.62	395.35	-4.81	-64.43
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NC=CN2C)O1	REAL300030881498	0	44	-1.0	-60.21	399.61	-5.02	-65.23
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2=COC=C2)O1	REAL300030881499	0	44	-1.0	-58.08	397.65	-4.71	-62.79
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC(O)C2)O1	REAL300030881500	0	48	-1.0	-58.19	411.49	-7.17	-65.36
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C23CC3)O1	REAL300030881501	0	46	-1.0	-58.15	398.41	-6.07	-64.22
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2=NNC=C2)O1	REAL300030881502	0	44	-1.0	-57.14	396.96	-5.14	-62.28
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030881503	0	42	-1.0	-59.49	374.65	-7.03	-66.52
CCC1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(C#N)C2)O1	REAL300030881504	0	45	-1.0	-62.44	403.04	-4.16	-66.60
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CO2)O1	REAL300030881505	0	44	-1.0	-60.86	401.53	-4.62	-65.48
COCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881506	0	44	-1.0	-58.07	394.23	-6.66	-64.73
CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881507	0	46	-1.0	-57.56	400.24	-4.27	-61.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030881508	0	50	-1.0	-57.05	418.95	-3.32	-60.37
COCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881509	0	47	-1.0	-59.18	416.04	-5.92	-65.10
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030881510	0	49	0.0	-85.63	418.82	-4.46	-90.09
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN(C)C)O1	REAL300030881510	1	48	-1.0	-57.96	416.32	-6.94	-64.90
CC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881511	0	46	-1.0	-57.70	401.91	-4.30	-62.00
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2)O1	REAL300030881512	0	47	-1.0	-57.20	403.99	-3.77	-60.97
CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881513	0	49	-1.0	-57.51	418.68	-3.64	-61.15
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030881514	0	49	-1.0	-57.43	414.83	-3.85	-61.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2)O1	REAL300030881515	0	44	-1.0	-57.83	392.34	-4.19	-62.02
CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881516	0	47	-1.0	-57.96	416.09	-5.70	-63.66
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C#N)O1	REAL300030881517	0	44	-1.0	-62.39	401.20	-4.64	-67.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030881518	0	47	-1.0	-59.34	410.72	-7.58	-66.92
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=NOC=C2)O1	REAL300030881519	0	43	-1.0	-63.97	395.76	-5.46	-69.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C)O1	REAL300030881520	0	40	-1.0	-57.64	358.79	-4.76	-62.40
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2)O1	REAL300030881521	0	44	-1.0	-57.88	385.07	-3.65	-61.53
CCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881522	0	49	-1.0	-56.88	421.18	-2.38	-59.26
CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881523	0	46	-1.0	-57.32	399.35	-3.02	-60.34
C=C(C)CN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881524	0	50	-1.0	-56.33	430.88	-1.94	-58.27
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCCC2)O1	REAL300030881525	0	50	-1.0	-58.02	414.19	-1.87	-59.89
COCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881526	0	47	-1.0	-56.36	408.49	-4.73	-61.09
C=CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881527	0	48	-1.0	-57.20	426.17	-1.91	-59.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC23CC3)O1	REAL300030881528	0	48	-1.0	-57.58	424.84	-2.71	-60.29
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC(N)=O)O1	REAL300030881529	0	47	-1.0	-64.95	415.87	-7.12	-72.07
CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881530	0	47	-1.0	-58.03	407.53	-6.21	-64.24
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C)O1	REAL300030881531	0	46	-1.0	-57.46	397.24	-3.39	-60.85
CCCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881532	0	52	-1.0	-57.13	442.35	-1.49	-58.62
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030881533	0	52	-1.0	-57.51	429.57	-1.84	-59.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030881534	0	47	-1.0	-58.84	410.60	-3.37	-62.21
CCC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881535	0	52	-1.0	-57.91	434.47	-2.03	-59.94
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCNC(=O)C2)O1	REAL300030881536	0	45	-1.0	-61.17	397.72	-6.75	-67.92
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(C)C)O1	REAL300030881537	0	52	-1.0	-57.25	424.96	-2.33	-59.58
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2CO)O1	REAL300030881538	0	48	-1.0	-57.47	411.38	-6.28	-63.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2CO)O1	REAL300030881539	0	48	-1.0	-57.43	411.45	-6.28	-63.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030881540	0	47	-1.0	-57.39	406.32	-3.05	-60.44
CCC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881541	0	50	-1.0	-57.91	422.86	-2.31	-60.22
CCCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881542	0	52	-1.0	-56.84	431.64	-2.00	-58.84
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC2)O1	REAL300030881543	0	44	-1.0	-57.23	387.00	-3.31	-60.54
C#CCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881544	0	45	-1.0	-59.52	405.60	-2.52	-62.04
CCN(CC(C)O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881545	0	50	-1.0	-58.58	426.46	-4.19	-62.77
CC(O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881546	0	47	-1.0	-61.10	409.42	-5.52	-66.62
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(F)F)O1	REAL300030881547	0	43	-1.0	-57.93	383.37	-3.85	-61.78
COCCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881548	0	50	-1.0	-58.08	433.36	-4.09	-62.17
C=CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881549	0	50	-1.0	-56.58	424.22	-2.15	-58.73
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C(C)C)C2CC2)O1	REAL300030881550	0	50	-1.0	-56.84	417.84	-1.78	-58.62
COC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881551	0	46	-1.0	-57.29	412.17	-3.67	-60.96
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881552	0	49	-1.0	-57.84	416.48	-2.68	-60.52
CNC(=O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881553	0	47	-1.0	-59.64	416.30	-6.10	-65.74
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030881554	0	45	-1.0	-59.05	396.98	-7.04	-66.09
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C3CCC2CC3)O1	REAL300030881555	0	48	-1.0	-58.46	410.07	-2.39	-60.85
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CCC2)O1	REAL300030881556	0	45	-1.0	-57.60	392.15	-2.87	-60.47
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881557	0	46	-1.0	-57.02	399.68	-3.17	-60.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC2CC2)O1	REAL300030881558	0	50	-1.0	-57.92	435.48	-2.65	-60.57
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030881559	0	48	-1.0	-59.40	417.11	-6.37	-65.77
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCCC2)O1	REAL300030881560	0	50	-1.0	-57.04	420.41	-2.19	-59.23
CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881561	0	47	-1.0	-57.25	405.73	-2.54	-59.79
CCCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881562	0	52	-1.0	-57.40	439.19	-1.67	-59.07
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)C#N)O1	REAL300030881563	0	47	-1.0	-60.64	415.79	-3.02	-63.66
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030881564	0	44	-1.0	-59.60	394.37	-7.58	-67.18
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030881565	0	45	-1.0	-59.84	396.97	-7.05	-66.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C2CC2)O1	REAL300030881566	0	50	-1.0	-56.73	422.48	-1.99	-58.72
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOCC2)O1	REAL300030881567	0	48	-1.0	-57.07	407.83	-4.35	-61.42
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCOC2)O1	REAL300030881568	0	48	-1.0	-57.86	410.61	-4.70	-62.56
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CC#N)O1	REAL300030881569	0	47	-1.0	-68.97	417.54	-2.84	-71.81
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC[NH+](C)C)O1	REAL300030881570	0	52	0.0	-84.71	436.14	-2.61	-87.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCN(C)C)O1	REAL300030881570	1	51	-1.0	-56.72	433.63	-5.09	-61.81
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSC2)O1	REAL300030881571	0	42	-1.0	-57.74	385.18	-3.95	-61.69
C#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881572	0	42	-1.0	-56.67	386.32	-3.33	-60.00
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2CO)O1	REAL300030881573	0	48	-1.0	-59.22	411.04	-6.01	-65.23
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCSCC2)O1	REAL300030881574	0	45	-1.0	-57.45	400.45	-2.98	-60.43
CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881575	0	43	-1.0	-57.21	378.18	-3.92	-61.13
CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881576	0	49	-1.0	-56.98	410.13	-2.76	-59.74
C=CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881577	0	44	-1.0	-56.83	391.72	-3.34	-60.17
CCCN(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881578	0	49	-1.0	-57.15	420.85	-2.27	-59.42
CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881579	0	46	-1.0	-57.02	399.68	-3.17	-60.19
CCN(CCC#N)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881580	0	47	-1.0	-60.41	420.21	-2.53	-62.94
CC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881581	0	49	-1.0	-57.84	416.48	-2.68	-60.52
CCC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881582	0	49	-1.0	-57.40	417.69	-2.44	-59.84
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030881583	0	47	-1.0	-56.83	412.22	-2.28	-59.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030881584	0	44	-1.0	-57.50	392.13	-3.59	-61.09
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030881585	0	44	-1.0	-60.46	392.16	-3.60	-64.06
CC(C)CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881586	0	52	-1.0	-56.90	438.75	-1.87	-58.77
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030881587	0	52	-1.0	-57.51	429.57	-1.84	-59.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030881588	0	47	-1.0	-56.83	412.22	-2.28	-59.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCN(C)CC2)O1	REAL300030881589	0	49	-1.0	-57.23	416.00	-5.28	-62.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCO)O1	REAL300030881590	0	44	-1.0	-57.55	386.25	-7.13	-64.68
CCCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881591	0	52	-1.0	-56.97	442.35	-1.51	-58.48
C=CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881592	0	48	-1.0	-57.67	421.06	-5.63	-63.30
COC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881593	0	45	-1.0	-57.54	402.70	-5.49	-63.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC(C)(C)O)O1	REAL300030881594	0	50	-1.0	-59.52	420.67	-4.67	-64.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCCC32)O1	REAL300030881595	0	48	-1.0	-59.81	408.46	-2.38	-62.19
C#CC(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881596	0	45	-1.0	-56.30	404.60	-2.87	-59.17
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(N(C)C)C2)O1	REAL300030881597	0	49	-1.0	-57.32	425.82	-5.72	-63.04
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC([NH+](C)C)C2)O1	REAL300030881597	1	50	0.0	-87.34	428.51	-3.41	-90.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030881598	0	42	-1.0	-63.53	389.79	-4.20	-67.73
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CCO)O1	REAL300030881599	0	50	-1.0	-57.83	421.37	-5.94	-63.77
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCF)O1	REAL300030881600	0	43	-1.0	-58.62	384.78	-3.79	-62.41
COC1(C)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881601	0	48	-1.0	-58.48	419.42	-5.16	-63.64
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(O)C2)O1	REAL300030881602	0	48	-1.0	-58.42	415.83	-6.30	-64.72
CCOC1CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881603	0	48	-1.0	-57.39	424.52	-4.62	-62.01
COC(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881604	0	50	-1.0	-60.42	430.80	-3.28	-63.70
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC2(C)C)O1	REAL300030881605	0	50	-1.0	-57.47	417.73	-2.32	-59.79
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030881606	0	48	-1.0	-59.40	417.11	-6.37	-65.77
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030881607	0	47	-1.0	-57.19	401.88	-2.83	-60.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(C)C2)O1	REAL300030881608	0	50	-1.0	-57.52	425.50	-2.59	-60.11
CCN(CC(N)=O)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881609	0	47	-1.0	-59.50	415.54	-6.66	-66.16
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)C(N)=O)O1	REAL300030881610	0	47	-1.0	-65.16	410.63	-7.24	-72.40
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOC2)O1	REAL300030881611	0	42	-1.0	-58.13	376.57	-6.67	-64.80
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCOC2)O1	REAL300030881612	0	45	-1.0	-59.74	390.78	-5.58	-65.32
C#CC(C)(C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881613	0	48	-1.0	-57.77	415.42	-2.41	-60.18
CO[C@H]1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881614	0	48	-1.0	-59.63	418.21	-4.65	-64.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030881615	0	45	-1.0	-61.34	401.44	-7.29	-68.63
CC(O)CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881616	0	50	-1.0	-57.90	431.53	-5.68	-63.58
CC1=CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881617	0	48	-1.0	-56.20	413.41	-2.26	-58.46
CO[C@@H]1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881618	0	48	-1.0	-61.36	418.38	-4.66	-66.02
CCN([C@@H](C)CO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881619	0	50	-1.0	-58.25	416.16	-5.44	-63.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030881620	0	47	-1.0	-57.58	403.83	-6.25	-63.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C(C)C2)O1	REAL300030881621	0	50	-1.0	-57.41	421.87	-2.61	-60.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030881622	0	47	-1.0	-58.73	406.32	-3.38	-62.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C2CC2)O1	REAL300030881623	0	48	-1.0	-59.99	419.70	-2.29	-62.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCCO)O1	REAL300030881624	0	50	-1.0	-59.48	432.60	-5.73	-65.21
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=C2)O1	REAL300030881625	0	44	-1.0	-59.26	401.52	-4.79	-64.05
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCCC2)O1	REAL300030881626	0	50	-1.0	-57.05	418.95	-3.32	-60.37
COC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881627	0	43	-1.0	-61.67	394.28	-5.63	-67.30
COC(=O)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881628	0	46	-1.0	-61.45	410.92	-5.07	-66.52
CCCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881629	0	52	-1.0	-57.24	435.19	-2.78	-60.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(CO)C2CC2)O1	REAL300030881630	0	48	-1.0	-58.58	421.15	-6.82	-65.40
CCC(CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)OC	REAL300030881631	0	50	-1.0	-57.28	431.32	-5.29	-62.57
COC(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881632	0	47	-1.0	-60.44	414.63	-5.95	-66.39
C=CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881633	0	44	-1.0	-57.56	390.12	-4.67	-62.23
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2CC2)O1	REAL300030881634	0	47	-1.0	-57.52	413.98	-3.44	-60.96
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CCCO)O1	REAL300030881635	0	50	-1.0	-60.02	433.15	-6.84	-66.86
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCC#N)O1	REAL300030881636	0	44	-1.0	-64.80	403.24	-4.48	-69.28
COC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881637	0	48	-1.0	-58.36	422.07	-5.44	-63.80
C#CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C(C)C	REAL300030881638	0	48	-1.0	-59.72	421.80	-3.38	-63.10
C#CC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881639	0	45	-1.0	-56.43	406.74	-3.81	-60.24
C#CC(CCC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881640	0	48	-1.0	-56.28	428.24	-3.04	-59.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC3CC32)O1	REAL300030881641	0	48	-1.0	-57.51	414.18	-3.13	-60.64
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030881642	0	48	-1.0	-58.47	412.15	-6.22	-64.69
C#CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881643	0	46	-1.0	-56.24	413.43	-2.00	-58.24
CCC(CO)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881644	0	50	-1.0	-58.12	425.09	-5.36	-63.48
COC(=O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881645	0	46	-1.0	-61.85	416.33	-4.98	-66.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030881646	0	47	-1.0	-57.15	405.16	-3.75	-60.90
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOCC2)O1	REAL300030881647	0	48	-1.0	-58.36	412.44	-5.63	-63.99
CCC(CC#N)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881648	0	47	-1.0	-68.87	414.51	-3.92	-72.79
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C(C)O	REAL300030881649	0	50	-1.0	-57.30	421.05	-6.49	-63.79
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC#N)O1	REAL300030881650	0	41	-1.0	-63.88	381.70	-5.24	-69.12
C#CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881651	0	48	-1.0	-59.64	431.15	-2.92	-62.56
COC[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881652	0	47	-1.0	-57.54	409.19	-6.00	-63.54
CC[C@H](O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881653	0	47	-1.0	-59.11	413.87	-7.49	-66.60
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C(N)=O	REAL300030881654	0	47	-1.0	-59.87	413.61	-8.14	-68.01
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCCC2)O1	REAL300030881655	0	48	-1.0	-57.05	411.50	-3.37	-60.42
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCF)O1	REAL300030881656	0	43	-1.0	-59.41	388.96	-4.85	-64.26
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C#N)O1	REAL300030881657	0	47	-1.0	-61.45	417.63	-4.04	-65.49
CC(C)CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881658	0	52	-1.0	-57.18	435.87	-3.07	-60.25
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C[NH+](C)C)O1	REAL300030881659	0	52	0.0	-89.24	431.24	-3.75	-92.99
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CN(C)C)O1	REAL300030881659	1	51	-1.0	-57.13	429.76	-6.22	-63.35
CNC(=O)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881660	0	47	-1.0	-64.66	413.93	-7.54	-72.20
C#CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881661	0	45	-1.0	-59.66	409.65	-3.70	-63.36
C=CC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881662	0	50	-1.0	-57.61	427.04	-3.24	-60.85
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030881663	0	47	-1.0	-57.55	407.15	-3.75	-61.30
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CCO)O1	REAL300030881664	0	50	-1.0	-60.00	431.56	-7.00	-67.00
CCC(CCO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881665	0	50	-1.0	-58.22	425.11	-6.87	-65.09
COC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881666	0	50	-1.0	-57.54	425.98	-5.44	-62.98
CCC(C)(C)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881667	0	52	-1.0	-57.38	432.60	-3.16	-60.54
C=C(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881668	0	47	-1.0	-57.86	416.79	-3.77	-61.63
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCN2CCC2)O1	REAL300030881669	0	49	-1.0	-57.43	423.60	-7.30	-64.73
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[NH+]2CCC2)O1	REAL300030881669	1	50	0.0	-84.23	428.29	-4.02	-88.25
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C(N)=O)CC2)O1	REAL300030881670	0	45	-1.0	-60.40	403.41	-8.31	-68.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C2CC2)O1	REAL300030881671	0	50	-1.0	-56.90	411.37	-3.39	-60.29
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030881672	0	47	-1.0	-57.61	409.40	-3.81	-61.42
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030881673	0	47	-1.0	-57.14	405.16	-3.75	-60.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCF)O1	REAL300030881674	0	46	-1.0	-59.40	410.46	-4.08	-63.48
CCOC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881675	0	50	-1.0	-58.89	433.34	-4.94	-63.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3CC3C2)O1	REAL300030881676	0	48	-1.0	-57.26	412.39	-3.18	-60.44
COC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881677	0	50	-1.0	-57.67	435.58	-5.16	-62.83
CCN(C1COC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881678	0	48	-1.0	-58.47	409.94	-4.93	-63.40
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030881679	0	47	-1.0	-64.08	416.20	-6.19	-70.27
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CO)O1	REAL300030881680	0	44	-1.0	-60.28	389.22	-8.31	-68.59
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C2CC2)O1	REAL300030881681	0	48	-1.0	-58.79	424.79	-6.75	-65.54
COC(=O)[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881682	0	46	-1.0	-58.68	413.21	-4.98	-63.66
CCC=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881683	0	47	-1.0	-57.53	416.44	-3.58	-61.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2C)O1	REAL300030881684	0	48	-1.0	-58.07	412.87	-5.28	-63.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COC(C)C2)O1	REAL300030881685	0	48	-1.0	-58.85	416.40	-5.63	-64.48
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CCC1	REAL300030881686	0	50	-1.0	-56.90	414.26	-3.11	-60.01
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)[NH+](C)C)O1	REAL300030881687	0	52	0.0	-80.34	431.02	-3.63	-83.97
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)N(C)C)O1	REAL300030881687	1	51	-1.0	-57.35	429.23	-6.02	-63.37
C#CCOCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881688	0	46	-1.0	-60.07	421.87	-5.16	-65.23
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CCO)CC2)O1	REAL300030881689	0	48	-1.0	-58.49	416.91	-7.11	-65.60
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C#N)CC2)O1	REAL300030881690	0	45	-1.0	-62.45	410.62	-3.97	-66.42
COCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881691	0	47	-1.0	-58.95	411.48	-5.90	-64.85
C=C(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881692	0	47	-1.0	-57.70	416.78	-3.79	-61.49
CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881693	0	43	-1.0	-57.52	377.32	-5.20	-62.72
CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881694	0	49	-1.0	-57.59	425.37	-3.43	-61.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCO2)O1	REAL300030881695	0	48	-1.0	-58.12	417.78	-5.46	-63.58
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCO)O1	REAL300030881696	0	41	-1.0	-58.99	371.98	-9.08	-68.07
CCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881697	0	46	-1.0	-57.57	403.87	-4.22	-61.79
CC(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881698	0	49	-1.0	-57.37	421.44	-3.70	-61.07
CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881699	0	47	-1.0	-58.86	410.33	-7.53	-66.39
CCCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881700	0	52	-1.0	-57.80	446.87	-2.65	-60.45
CC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881701	0	44	-1.0	-61.25	393.26	-8.30	-69.55
CCOCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881702	0	50	-1.0	-59.20	437.90	-4.95	-64.15
CCC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881703	0	49	-1.0	-57.36	400.81	-4.18	-61.54
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCCC2)O1	REAL300030881704	0	50	-1.0	-57.74	426.19	-3.10	-60.84
CNC(=O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881705	0	47	-1.0	-64.54	420.49	-7.47	-72.01
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030881706	0	48	-1.0	-58.84	412.31	-5.62	-64.46
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030881707	0	45	-1.0	-58.39	396.46	-6.30	-64.69
C=CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881708	0	47	-1.0	-57.49	413.52	-3.75	-61.24
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2(C)C)O1	REAL300030881709	0	50	-1.0	-57.51	425.40	-3.17	-60.68
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2CCC2)O1	REAL300030881710	0	50	-1.0	-57.27	427.67	-3.05	-60.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(F)CCC2)O1	REAL300030881711	0	47	-1.0	-57.88	414.94	-3.64	-61.52
CC(=O)NCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881712	0	47	-1.0	-64.69	421.68	-7.42	-72.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCC2)O1	REAL300030881713	0	47	-1.0	-57.47	409.11	-3.69	-61.16
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)C)O1	REAL300030881714	0	52	-1.0	-57.34	437.60	-3.32	-60.66
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCC#N)O1	REAL300030881715	0	47	-1.0	-64.58	424.69	-3.69	-68.27
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](CO)C(C)C)O1	REAL300030881716	0	50	-1.0	-58.36	425.23	-7.07	-65.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030881717	0	44	-1.0	-60.29	389.22	-8.31	-68.60
CC[C@@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881718	0	47	-1.0	-58.56	408.12	-7.63	-66.19
CC[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881719	0	47	-1.0	-59.01	410.35	-7.54	-66.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030881720	0	44	-1.0	-59.41	393.22	-8.30	-67.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030881721	0	44	-1.0	-59.40	393.10	-8.31	-67.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C2CCC2)O1	REAL300030881722	0	50	-1.0	-57.46	424.12	-3.22	-60.68
CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881723	0	47	-1.0	-57.17	404.66	-3.77	-60.94
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(F)C2)O1	REAL300030881724	0	47	-1.0	-59.05	414.69	-3.82	-62.87
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC2(C)CC2)O1	REAL300030881725	0	50	-1.0	-57.38	430.33	-3.09	-60.47
CCN([C@H](C)CO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881726	0	50	-1.0	-58.27	419.85	-5.51	-63.78
C#CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881727	0	39	-1.0	-59.09	366.64	-5.27	-64.36
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030881728	0	47	-1.0	-64.08	416.20	-6.19	-70.27
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCC2C)O1	REAL300030881729	0	50	-1.0	-57.12	422.10	-2.87	-59.99
CC(C)=CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881730	0	50	-1.0	-57.83	433.82	-3.03	-60.86
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C2CC2)O1	REAL300030881731	0	48	-1.0	-57.75	425.85	-2.68	-60.43
CON(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881732	0	41	-1.0	-58.44	370.57	-4.69	-63.13
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCO2)O1	REAL300030881733	0	42	-1.0	-59.49	377.34	-4.65	-64.14
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCCO2)O1	REAL300030881734	0	45	-1.0	-58.35	393.47	-3.47	-61.82
CCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881735	0	49	-1.0	-57.53	421.74	-3.49	-61.02
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881736	0	47	-1.0	-57.38	415.07	-3.50	-60.88
CCCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881737	0	50	-1.0	-57.10	427.21	-1.79	-58.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2CC(O)C2)O1	REAL300030881738	0	48	-1.0	-58.07	413.86	-6.27	-64.34
CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881739	0	45	-1.0	-56.66	408.15	-2.37	-59.03
CCN(CCOC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881740	0	50	-1.0	-57.62	429.78	-3.81	-61.43
CC1=CCCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881741	0	48	-1.0	-56.20	413.30	-2.29	-58.49
CCON(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881742	0	50	-1.0	-57.71	428.12	-2.49	-60.20
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(N)(=O)=O)O1	REAL300030881743	0	34	-1.0	-60.25	317.59	-7.83	-68.08
COC(=O)N(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881744	0	45	-1.0	-56.98	406.33	-6.05	-63.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C(C)C)O1	REAL300030881745	0	52	-1.0	-57.32	415.56	-3.62	-60.94
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=COC=N2)O1	REAL300030881746	0	43	-1.0	-64.68	396.20	-8.17	-72.85
C=CCC(CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881747	0	48	-1.0	-58.95	421.43	-7.10	-66.05
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCOC2)O1	REAL300030881748	0	45	-1.0	-58.39	396.46	-6.30	-64.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030881749	0	47	-1.0	-57.54	413.52	-3.69	-61.23
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCC(C)(C)O)O1	REAL300030881750	0	50	-1.0	-59.01	430.76	-6.97	-65.98
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(CO)C2)O1	REAL300030881751	0	48	-1.0	-59.86	420.71	-6.54	-66.40
CCOCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881752	0	50	-1.0	-58.89	433.34	-4.94	-63.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)CO)O1	REAL300030881753	0	47	-1.0	-59.67	412.60	-7.60	-67.27
COC(=O)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881754	0	46	-1.0	-61.45	410.92	-5.07	-66.52
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCSC2)O1	REAL300030881755	0	45	-1.0	-58.91	401.66	-4.16	-63.07
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CC2)O1	REAL300030881756	0	45	-1.0	-57.38	397.58	-3.85	-61.23
CCC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881757	0	50	-1.0	-57.10	426.71	-2.35	-59.45
CCN(C1CCC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881758	0	50	-1.0	-57.41	419.14	-2.09	-59.50
CCOCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881759	0	50	-1.0	-56.09	430.35	-3.76	-59.85
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030881760	0	47	-1.0	-57.64	404.43	-6.37	-64.01
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCCO)O1	REAL300030881761	0	50	-1.0	-60.25	436.78	-6.77	-67.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC2)O1	REAL300030881762	0	44	-1.0	-57.51	388.58	-4.40	-61.91
CCOC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881763	0	46	-1.0	-61.38	416.15	-4.72	-66.10
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(O)CCC2)O1	REAL300030881764	0	48	-1.0	-58.33	417.51	-6.76	-65.09
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030881765	0	44	-1.0	-61.81	394.28	-8.93	-70.74
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=NO2)O1	REAL300030881766	0	43	-1.0	-63.12	395.74	-5.20	-68.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCCOC2)O1	REAL300030881767	0	48	-1.0	-58.84	412.31	-5.62	-64.46
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(CO)CC2)O1	REAL300030881768	0	48	-1.0	-60.18	425.12	-7.03	-67.21
CCC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881769	0	50	-1.0	-57.50	432.35	-3.02	-60.52
CC[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C(N)=O	REAL300030881770	0	47	-1.0	-67.69	416.77	-8.15	-75.84
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)CC2C)O1	REAL300030881771	0	50	-1.0	-57.11	422.28	-2.19	-59.30
CCC(CC)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881772	0	52	-1.0	-57.14	433.18	-3.12	-60.26
CCC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881773	0	50	-1.0	-58.39	432.60	-5.13	-63.52
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(F)F)O1	REAL300030881774	0	43	-1.0	-60.34	394.52	-4.80	-65.14
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)[N-]CC(C)(F)F)O1	REAL300030881774	1	42	-2.0	-101.72	392.79	-5.18	-106.90
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)CO)O1	REAL300030881775	0	50	-1.0	-59.36	427.72	-6.83	-66.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCCCCO)O1	REAL300030881776	0	47	-1.0	-60.07	415.29	-7.56	-67.63
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030881777	0	49	-1.0	-57.46	418.37	-3.64	-61.10
CC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881778	0	47	-1.0	-60.52	414.21	-7.51	-68.03
CCCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881779	0	50	-1.0	-59.20	435.36	-6.71	-65.91
CC(F)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881780	0	46	-1.0	-60.36	409.73	-4.14	-64.50
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030881781	0	47	-1.0	-60.65	411.43	-6.40	-67.05
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)O1	REAL300030881782	0	45	-1.0	-68.72	410.11	-3.73	-72.45
CCC(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881783	0	47	-1.0	-59.09	413.99	-7.48	-66.57
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)CC#N)O1	REAL300030881784	0	44	-1.0	-63.56	400.09	-4.60	-68.16
C=CC(COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881785	0	48	-1.0	-58.75	426.05	-5.43	-64.18
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CC2CC2)O1	REAL300030881786	0	48	-1.0	-57.74	427.36	-2.76	-60.50
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2CCCO2)O1	REAL300030881787	0	48	-1.0	-60.84	417.73	-5.48	-66.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCC2CC2)O1	REAL300030881788	0	50	-1.0	-57.59	433.07	-1.53	-59.12
CCN(CCCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881789	0	50	-1.0	-60.49	432.27	-5.60	-66.09
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030881790	0	48	-1.0	-58.75	416.33	-5.64	-64.39
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(C)C2CC2)O1	REAL300030881791	0	50	-1.0	-57.44	430.39	-2.85	-60.29
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C(C)C	REAL300030881792	0	52	-1.0	-57.65	434.07	-3.10	-60.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC2(C)C)O1	REAL300030881793	0	50	-1.0	-57.38	432.56	-3.08	-60.46
CO[C@H]1C[C@@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881794	0	48	-1.0	-59.18	421.84	-5.48	-64.66
CC[C@@H]1C[C@H]1CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881795	0	50	-1.0	-57.53	435.12	-2.75	-60.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@H]2O)O1	REAL300030881796	0	46	-1.0	-61.00	406.73	-9.70	-70.70
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030881797	0	45	-1.0	-63.17	401.35	-7.37	-70.54
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030881798	0	48	-1.0	-57.69	410.71	-6.38	-64.07
COCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881799	0	48	-1.0	-61.50	417.75	-4.56	-66.06
C#CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881800	0	42	-1.0	-59.00	388.15	-4.47	-63.47
CC(C)=CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881801	0	47	-1.0	-57.54	413.05	-3.78	-61.32
C=CCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881802	0	50	-1.0	-58.10	438.18	-2.87	-60.97
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CC=CN2)O1	REAL300030881803	0	45	-1.0	-59.20	405.52	-4.99	-64.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@](C)(O)C2)O1	REAL300030881804	0	48	-1.0	-58.93	419.53	-7.23	-66.16
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCC[C@H]2O)O1	REAL300030881805	0	48	-1.0	-60.32	415.27	-7.11	-67.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(CF)CCC2)O1	REAL300030881806	0	47	-1.0	-57.14	400.52	-3.90	-61.04
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C(C)C)O1	REAL300030881807	0	50	-1.0	-57.38	434.13	-2.96	-60.34
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(C)(F)C2)O1	REAL300030881808	0	47	-1.0	-57.36	412.78	-3.01	-60.37
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC=C(F)C2)O1	REAL300030881809	0	45	-1.0	-58.22	398.46	-2.81	-61.03
C=CCN(C1CC1)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881810	0	48	-1.0	-56.73	416.44	-2.07	-58.80
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)C2(CO)CC2)O1	REAL300030881811	0	48	-1.0	-61.75	415.27	-6.12	-67.87
CC(O)CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881812	0	50	-1.0	-59.52	435.68	-6.72	-66.24
C=CCC(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881813	0	50	-1.0	-57.91	428.14	-3.04	-60.95
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C2CCC2)O1	REAL300030881814	0	50	-1.0	-57.41	425.32	-3.17	-60.58
C#CC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881815	0	42	-1.0	-58.85	383.06	-4.73	-63.58
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2C(C)C)O1	REAL300030881816	0	50	-1.0	-59.03	420.00	-2.59	-61.62
CCC1(C)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881817	0	50	-1.0	-57.89	427.87	-2.74	-60.63
CCC1CCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881818	0	47	-1.0	-59.27	407.90	-3.06	-62.33
COCCCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881819	0	50	-1.0	-59.57	437.54	-5.14	-64.71
CC(C)CCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881820	0	52	-1.0	-57.56	442.93	-2.92	-60.48
COCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881821	0	50	-1.0	-58.38	433.91	-5.21	-63.59
CCC(O)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881822	0	50	-1.0	-59.39	434.94	-6.68	-66.07
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030881823	0	47	-1.0	-57.38	397.52	-4.05	-61.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC=CCC2)O1	REAL300030881824	0	48	-1.0	-57.35	411.30	-3.39	-60.74
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2)O1	REAL300030881825	0	44	-1.0	-57.86	385.70	-4.67	-62.53
C=CCCN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881826	0	47	-1.0	-57.43	412.50	-2.60	-60.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CCC3C2)O1	REAL300030881827	0	48	-1.0	-57.11	410.63	-2.48	-59.59
CCNC(=O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881828	0	47	-1.0	-63.91	419.92	-7.26	-71.17
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2C=CCC2)O1	REAL300030881829	0	45	-1.0	-58.52	396.94	-3.95	-62.47
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC=CCO)O1	REAL300030881830	0	45	-1.0	-59.56	406.46	-7.70	-67.26
CON(C)CCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881831	0	49	-1.0	-59.53	430.11	-6.62	-66.15
CCC(C)N(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881832	0	52	-1.0	-56.74	421.62	-2.10	-58.84
CSCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881833	0	44	-1.0	-58.60	405.60	-4.54	-63.14
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030881834	0	45	-1.0	-57.52	391.28	-4.11	-61.63
CCC(NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1)C1CC1	REAL300030881835	0	50	-1.0	-56.84	425.30	-2.79	-59.63
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C2CC2)C2CC2)O1	REAL300030881836	0	48	-1.0	-56.81	409.40	-2.04	-58.85
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2=CCCC2)O1	REAL300030881837	0	48	-1.0	-57.88	419.87	-3.10	-60.98
C=C(C)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881838	0	47	-1.0	-57.87	411.39	-2.64	-60.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C)(C)C2)O1	REAL300030881839	0	50	-1.0	-56.93	421.09	-3.11	-60.04
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC2(C)C)O1	REAL300030881840	0	50	-1.0	-56.96	422.35	-3.24	-60.20
C=C[C@H](CO)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881841	0	45	-1.0	-58.65	402.84	-7.86	-66.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2(C)C3)O1	REAL300030881842	0	48	-1.0	-58.09	410.69	-2.46	-60.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030881843	0	47	-1.0	-59.51	414.17	-7.51	-67.02
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(CO)C2)O1	REAL300030881844	0	48	-1.0	-60.50	420.70	-7.18	-67.68
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H](O)[C@@H](O)C2)O1	REAL300030881845	0	46	-1.0	-60.41	407.48	-10.40	-70.81
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCNC2=O)O1	REAL300030881846	0	45	-1.0	-60.84	396.99	-8.09	-68.93
CC(C)OCCNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881847	0	50	-1.0	-57.83	436.36	-4.94	-62.77
CO[C@H]1C[C@H](NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881848	0	48	-1.0	-59.27	421.97	-5.42	-64.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030881849	0	44	-1.0	-57.55	393.66	-4.27	-61.82
CCON(CC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881850	0	47	-1.0	-58.16	413.01	-2.92	-61.08
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030881851	0	44	-1.0	-57.55	393.66	-4.27	-61.82
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC3(CC3)C2)O1	REAL300030881852	0	48	-1.0	-57.36	420.95	-3.01	-60.37
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2COC[C@@H]2O)O1	REAL300030881853	0	46	-1.0	-60.65	405.46	-9.39	-70.04
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(O)C2)O1	REAL300030881854	0	48	-1.0	-60.39	420.47	-7.11	-67.50
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC[C@H]2C[C@@H](O)C2)O1	REAL300030881855	0	48	-1.0	-60.40	420.51	-7.11	-67.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CO)C2)O1	REAL300030881856	0	48	-1.0	-59.30	420.87	-7.11	-66.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CCOC2)O1	REAL300030881857	0	48	-1.0	-58.75	416.33	-5.64	-64.39
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2CCC[C@H]2O)O1	REAL300030881858	0	48	-1.0	-58.84	413.61	-6.76	-65.60
COC[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881859	0	50	-1.0	-56.90	426.08	-3.83	-60.73
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3C=CC2C3)O1	REAL300030881860	0	46	-1.0	-58.97	401.91	-2.56	-61.53
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2CO)O1	REAL300030881861	0	46	-1.0	-59.20	404.22	-6.24	-65.44
COC[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881862	0	47	-1.0	-58.94	411.48	-5.90	-64.84
C#CC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881863	0	43	-1.0	-58.97	394.51	-3.86	-62.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC23CCC3)O1	REAL300030881864	0	48	-1.0	-59.71	414.78	-2.71	-62.42
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCC(C)C2)O1	REAL300030881865	0	50	-1.0	-57.31	425.58	-3.23	-60.54
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@]23C[C@H]2COC3)O1	REAL300030881866	0	46	-1.0	-59.31	402.24	-6.02	-65.33
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CCCF)O1	REAL300030881867	0	46	-1.0	-58.37	406.28	-3.03	-61.40
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2COCC2C)O1	REAL300030881868	0	48	-1.0	-58.58	411.50	-5.53	-64.11
C#CCN(C(C)C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881869	0	48	-1.0	-56.11	420.67	-2.14	-58.25
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@H](CO)C2)O1	REAL300030881870	0	48	-1.0	-60.90	420.30	-7.14	-68.04
C#CC1(CNS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881871	0	46	-1.0	-58.72	417.05	-3.11	-61.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC2CO)O1	REAL300030881872	0	45	-1.0	-58.94	396.74	-6.97	-65.91
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030881873	0	45	-1.0	-59.31	399.64	-7.80	-67.11
CCC1(C)CC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881874	0	50	-1.0	-57.05	429.40	-3.02	-60.07
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2COCCC2C)O1	REAL300030881875	0	48	-1.0	-58.97	401.46	-4.94	-63.91
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2CCC2)O1	REAL300030881876	0	50	-1.0	-57.62	424.37	-1.70	-59.32
CCC(O)C(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881877	0	50	-1.0	-58.76	423.75	-6.82	-65.58
C#CCN(CCO)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881878	0	46	-1.0	-57.33	415.66	-5.61	-62.94
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H]3C[C@]3(C)C2)O1	REAL300030881879	0	48	-1.0	-56.60	417.59	-2.25	-58.85
C#CC1(O)CN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881880	0	44	-1.0	-58.66	407.29	-6.82	-65.48
C#CC1CCCN1S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881881	0	46	-1.0	-60.49	409.73	-2.45	-62.94
C=CC(C)(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881882	0	47	-1.0	-57.20	396.00	-3.93	-61.13
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C(C)(C)O)O1	REAL300030881883	0	50	-1.0	-58.73	423.95	-6.79	-65.52
C=C1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881884	0	45	-1.0	-57.66	398.43	-3.18	-60.84
C=CCN(CCC)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881885	0	50	-1.0	-56.82	434.38	-1.69	-58.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC(C)C(C)(C)C)O1	REAL300030881886	0	52	-1.0	-57.08	430.33	-3.27	-60.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030881887	0	42	-1.0	-60.43	382.46	-7.18	-67.61
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCOCCO2)O1	REAL300030881888	0	46	-1.0	-57.57	399.79	-4.78	-62.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030881889	0	48	-1.0	-58.87	417.53	-6.45	-65.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC23CC(C)(C2)C3)O1	REAL300030881890	0	48	-1.0	-57.10	413.89	-3.56	-60.66
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@H]3OCC[C@H]32)O1	REAL300030881891	0	46	-1.0	-62.57	400.61	-4.81	-67.38
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030881892	0	45	-1.0	-58.86	396.87	-7.03	-65.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N(C)CC2(O)CC2)O1	REAL300030881893	0	48	-1.0	-57.43	417.75	-5.15	-62.58
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(C)(O)CO2)O1	REAL300030881894	0	46	-1.0	-62.48	408.90	-7.40	-69.88
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(C)C2)O1	REAL300030881895	0	50	-1.0	-56.66	419.98	-3.25	-59.91
C=C1CON(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881896	0	43	-1.0	-58.86	390.57	-4.18	-63.04
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)CF)O1	REAL300030881897	0	44	-1.0	-61.94	399.68	-8.17	-70.11
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3(CC3)CO2)O1	REAL300030881898	0	46	-1.0	-58.79	409.26	-3.33	-62.12
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030881899	0	43	-1.0	-60.84	383.81	-5.05	-65.89
CCC(C)(CC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881900	0	52	-1.0	-57.11	418.33	-3.35	-60.46
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(=O)N(C)O)O1	REAL300030881901	0	45	-1.0	-63.51	409.12	-8.70	-72.21
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2CC(F)C2)O1	REAL300030881902	0	47	-1.0	-58.81	415.67	-3.60	-62.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](CO)C(C)C)O1	REAL300030881903	0	50	-1.0	-58.52	427.26	-7.01	-65.53
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030881904	0	45	-1.0	-58.37	393.51	-3.07	-61.44
CO[C@@H]1CC[C@H]1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881905	0	48	-1.0	-60.04	422.04	-5.44	-65.48
C=C1COCC1NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881906	0	46	-1.0	-58.65	409.58	-5.90	-64.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)O1	REAL300030881907	0	47	-1.0	-61.34	410.54	-2.99	-64.33
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CCNC2=O)O1	REAL300030881908	0	45	-1.0	-60.81	396.99	-8.07	-68.88
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H](C)C(C)(C)C)O1	REAL300030881909	0	52	-1.0	-57.35	428.05	-3.37	-60.72
CC(C)C[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881910	0	52	-1.0	-57.43	436.66	-3.06	-60.49
C#CC1CC(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881911	0	46	-1.0	-59.81	410.65	-3.19	-63.00
CCC(CO)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881912	0	50	-1.0	-59.03	428.30	-6.47	-65.50
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCCC23CC3)O1	REAL300030881913	0	48	-1.0	-57.84	409.76	-2.21	-60.05
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2(C)COC2)O1	REAL300030881914	0	48	-1.0	-59.43	417.06	-5.82	-65.25
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC(O)CO2)O1	REAL300030881915	0	46	-1.0	-59.09	404.32	-6.79	-65.88
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2(C)CC(F)C2)O1	REAL300030881916	0	47	-1.0	-57.93	404.17	-3.88	-61.81
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C2(O)CC2)O1	REAL300030881917	0	48	-1.0	-58.93	420.94	-6.88	-65.81
CC(C)C[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881918	0	52	-1.0	-57.18	435.87	-3.07	-60.25
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(=O)N(C)C2)O1	REAL300030881919	0	45	-1.0	-60.26	404.18	-4.89	-65.15
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CC[C@@]2(C)O)O1	REAL300030881920	0	48	-1.0	-59.34	417.24	-7.00	-66.34
CC[C@@H](COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881921	0	50	-1.0	-57.89	435.23	-5.07	-62.96
C#CCN(CC=C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881922	0	46	-1.0	-58.98	419.13	-1.95	-60.93
COC1CCN(S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881923	0	48	-1.0	-60.29	418.84	-4.65	-64.94
CC[C@H](COC)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881924	0	50	-1.0	-58.40	432.60	-5.13	-63.53
C=CCC1(NS(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030881925	0	48	-1.0	-57.08	416.55	-3.27	-60.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030881926	0	48	-1.0	-58.47	412.15	-6.22	-64.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC(O)C(C)C)O1	REAL300030881927	0	50	-1.0	-58.90	430.54	-6.97	-65.87
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)O1	REAL300030881928	0	46	-1.0	-60.21	407.49	-10.40	-70.61
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CCO2)O1	REAL300030881929	0	46	-1.0	-60.28	404.61	-6.84	-67.12
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030881930	0	48	-1.0	-57.69	410.71	-6.38	-64.07
C=C1CC(N(C)S(=O)(=O)CCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030881931	0	48	-1.0	-57.11	416.01	-2.34	-59.45
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030881932	0	48	-1.0	-58.87	417.53	-6.45	-65.32
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030881933	0	47	-1.0	-57.49	401.52	-2.80	-60.29
CCC(C)(O)CNS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881934	0	50	-1.0	-58.90	427.90	-6.82	-65.72
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NCC2C3CCC23)O1	REAL300030881935	0	48	-1.0	-57.95	416.41	-2.94	-60.89
CCCCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881936	0	52	-1.0	-57.53	443.24	-2.71	-60.24
CCC(O)CN(C)S(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881937	0	50	-1.0	-57.75	428.03	-5.53	-63.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CC=CC2(C)C)O1	REAL300030881938	0	48	-1.0	-57.30	411.60	-2.45	-59.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030881939	0	47	-1.0	-57.51	400.65	-2.77	-60.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030881940	0	47	-1.0	-57.51	400.65	-2.77	-60.28
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@H]2C[C@@H](CF)C2)O1	REAL300030881941	0	47	-1.0	-58.80	416.02	-3.63	-62.43
CO[C@@H](C)[C@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881942	0	50	-1.0	-58.63	430.52	-5.08	-63.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N2C(C)CC2CO)O1	REAL300030881943	0	48	-1.0	-58.96	416.84	-6.28	-65.24
CO[C@H](C)[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881944	0	50	-1.0	-57.46	427.80	-5.14	-62.60
CC#CCC(C)NS(=O)(=O)CCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030881945	0	48	-1.0	-58.00	428.34	-2.85	-60.85
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)NC2CC(C#N)C2)O1	REAL300030881946	0	45	-1.0	-62.81	408.57	-4.07	-66.88
CC(C)C1=NN=C([N-]S(=O)(=O)CCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030881947	0	45	-1.0	-59.81	395.47	-6.42	-66.23
COCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881948	0	45	-1.0	-57.30	404.82	-5.58	-62.88
CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881949	0	47	-1.0	-56.31	410.82	-3.19	-59.50
COCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881950	0	48	-1.0	-58.01	426.63	-4.84	-62.85
C[NH+](C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881951	0	50	0.0	-82.71	429.40	-3.38	-86.09
CN(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881951	1	49	-1.0	-56.86	426.90	-5.86	-62.72
CC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881952	0	47	-1.0	-56.22	411.31	-3.22	-59.44
O=S(=O)(CCCCS(=O)(=O)NC1CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881953	0	48	-1.0	-55.96	414.59	-2.69	-58.65
CCC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881954	0	50	-1.0	-55.92	424.03	-2.44	-58.36
CC(C)C(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881955	0	50	-1.0	-55.99	427.70	-2.68	-58.67
O=S(=O)(CCCCS(=O)(=O)NCC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881956	0	45	-1.0	-56.53	402.93	-3.11	-59.64
CCOCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881957	0	48	-1.0	-57.23	426.67	-4.62	-61.85
CC(C#N)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881958	0	45	-1.0	-61.47	411.81	-3.56	-65.03
CC(C)(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881959	0	48	-1.0	-57.85	421.30	-6.50	-64.35
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881960	0	41	-1.0	-56.35	369.41	-3.68	-60.03
O=S(=O)(CCCCS(=O)(=O)N1CCCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881961	0	45	-1.0	-56.61	395.65	-2.57	-59.18
CCCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881962	0	50	-1.0	-55.84	431.76	-1.30	-57.14
CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881963	0	47	-1.0	-55.90	409.94	-1.94	-57.84
COCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881964	0	48	-1.0	-55.57	419.08	-3.64	-59.21
CCN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881965	0	48	-1.0	-56.87	418.11	-5.13	-62.00
CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881966	0	47	-1.0	-55.87	406.92	-2.28	-58.15
CC1(C)CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030881967	0	48	-1.0	-57.29	421.19	-2.28	-59.57
CC1CCN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030881968	0	48	-1.0	-56.10	416.90	-1.97	-58.07
CN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881969	0	45	-1.0	-55.93	397.58	-2.23	-58.16
C#CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881970	0	46	-1.0	-55.77	418.07	-1.34	-57.11
CC(O)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881971	0	48	-1.0	-57.31	417.85	-5.27	-62.58
CC(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881972	0	50	-1.0	-56.28	427.07	-1.59	-57.87
O=S(=O)(CCCCS(=O)(=O)N1CC[C@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030881973	0	46	-1.0	-58.32	407.57	-5.96	-64.28
O=S(=O)(CCCCS(=O)(=O)N1CC=CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881974	0	46	-1.0	-56.31	402.72	-1.79	-58.10
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881975	0	47	-1.0	-55.87	410.26	-2.09	-57.96
CCN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881976	0	48	-1.0	-55.70	414.37	-1.55	-57.25
CN(CC(N)=O)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881977	0	45	-1.0	-60.49	404.97	-6.49	-66.98
O=S(=O)(CCCCS(=O)(=O)N1CC[C@@H](O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030881978	0	46	-1.0	-58.39	407.55	-5.97	-64.36
O=S(=O)(CCCCS(=O)(=O)N1CCSC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881979	0	43	-1.0	-56.87	395.76	-2.87	-59.74
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881980	0	43	-1.0	-55.99	396.90	-2.25	-58.24
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881981	0	44	-1.0	-56.02	388.77	-2.84	-58.86
CCN(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881982	0	50	-1.0	-55.61	420.71	-1.68	-57.29
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881983	0	45	-1.0	-55.88	402.30	-2.26	-58.14
CCCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881984	0	50	-1.0	-55.75	431.43	-1.19	-56.94
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881985	0	47	-1.0	-55.87	410.26	-2.09	-57.96
CC(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881986	0	50	-1.0	-56.28	427.07	-1.59	-57.87
CCC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881987	0	50	-1.0	-55.83	428.27	-1.36	-57.19
CN(CC1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881988	0	48	-1.0	-55.71	422.80	-1.20	-56.91
O=S(=O)(CCCCS(=O)(=O)N1CC[C@@H](F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030881989	0	45	-1.0	-56.83	402.73	-2.51	-59.34
O=S(=O)(CCCCS(=O)(=O)N1CC[C@H](F)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030881990	0	45	-1.0	-58.64	402.75	-2.51	-61.15
CN(CC1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881991	0	48	-1.0	-55.71	422.80	-1.20	-56.91
CN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881992	0	45	-1.0	-56.56	396.83	-6.05	-62.61
COC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030881993	0	46	-1.0	-56.87	413.25	-4.52	-61.39
C#CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881994	0	46	-1.0	-55.58	415.18	-1.79	-57.37
N#CC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030881995	0	43	-1.0	-61.82	400.36	-3.13	-64.95
CN(CCF)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881996	0	44	-1.0	-57.30	395.36	-2.71	-60.01
CN(C1CCC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030881997	0	48	-1.0	-55.84	412.45	-1.75	-57.59
O=S(=O)(CCCCS(=O)(=O)N1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881998	0	43	-1.0	-57.22	387.15	-5.59	-62.81
O=S(=O)(CCCCS(=O)(=O)N1CCCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030881999	0	46	-1.0	-58.14	401.36	-4.51	-62.65
O=S(=O)(CCCCS(=O)(=O)N1CC(CO)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030882000	0	46	-1.0	-59.80	412.02	-6.21	-66.01
C[C@H](CO)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882001	0	48	-1.0	-56.79	415.03	-5.19	-61.98
CC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1C	REAL300030882002	0	48	-1.0	-57.18	416.90	-2.28	-59.46
COC(=O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882003	0	44	-1.0	-60.42	404.87	-4.55	-64.97
COC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882004	0	48	-1.0	-58.84	425.22	-4.87	-63.71
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882005	0	45	-1.0	-56.31	400.70	-3.59	-59.90
O=S(=O)(CCCCS(=O)(=O)NCCC1CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882006	0	48	-1.0	-56.43	424.56	-2.35	-58.78
N#CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882007	0	45	-1.0	-63.25	413.81	-3.40	-66.65
C#CC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882008	0	46	-1.0	-55.71	417.44	-2.75	-58.46
CC(NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030882009	0	48	-1.0	-55.95	415.75	-2.67	-58.62
N#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882010	0	42	-1.0	-62.86	392.30	-4.17	-67.03
COC[C@@H](C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882011	0	48	-1.0	-56.72	419.77	-4.92	-61.64
CC[C@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882012	0	48	-1.0	-57.82	424.44	-6.40	-64.22
O=S(=O)(CCCCS(=O)(=O)NCCCF)[N-]C1=NN=C(C2CC2)O1	REAL300030882013	0	44	-1.0	-58.06	399.54	-3.77	-61.83
C#CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882014	0	46	-1.0	-58.52	420.23	-2.62	-61.14
C[C@@H](NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030882015	0	48	-1.0	-56.22	417.73	-2.66	-58.88
C=C(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882016	0	48	-1.0	-56.59	427.11	-2.70	-59.29
CC1CC(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030882017	0	48	-1.0	-56.19	418.94	-2.74	-58.93
C[C@H](NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C1CC1	REAL300030882018	0	48	-1.0	-55.96	415.76	-2.67	-58.63
O=S(=O)(CCCCS(=O)(=O)NCCCCF)[N-]C1=NN=C(C2CC2)O1	REAL300030882019	0	47	-1.0	-58.28	421.04	-3.00	-61.28
CC(CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882020	0	45	-1.0	-58.58	399.81	-7.23	-65.81
CCC=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882021	0	48	-1.0	-56.42	427.03	-2.50	-58.92
COCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882022	0	48	-1.0	-57.43	422.06	-4.82	-62.25
C=C(CC)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882023	0	48	-1.0	-56.40	427.36	-2.71	-59.11
CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882024	0	44	-1.0	-56.53	390.20	-4.01	-60.54
CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882025	0	50	-1.0	-56.52	435.95	-2.35	-58.87
O=S(=O)(CCCCS(=O)(=O)NCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030882026	0	42	-1.0	-58.17	382.57	-8.00	-66.17
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882027	0	47	-1.0	-56.40	414.45	-3.14	-59.54
CC(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882028	0	50	-1.0	-56.35	432.02	-2.61	-58.96
CCC(CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882029	0	48	-1.0	-57.55	420.91	-6.45	-64.00
CC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882030	0	45	-1.0	-57.91	403.68	-7.23	-65.14
CCC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882031	0	50	-1.0	-55.66	411.92	-3.07	-58.73
O=S(=O)(CCCCS(=O)(=O)NC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882032	0	46	-1.0	-57.65	407.04	-5.23	-62.88
C=CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882033	0	48	-1.0	-56.46	424.10	-2.67	-59.13
O=S(=O)(CCCCS(=O)(=O)NCC1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882034	0	48	-1.0	-56.27	419.69	-2.62	-58.89
C[C@@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882035	0	45	-1.0	-58.59	399.81	-7.23	-65.82
CC[C@@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882036	0	48	-1.0	-57.10	418.70	-6.55	-63.65
CC[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882037	0	48	-1.0	-57.55	420.92	-6.45	-64.00
C[C@@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882038	0	45	-1.0	-57.97	403.81	-7.22	-65.19
C[C@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882039	0	45	-1.0	-57.92	403.68	-7.23	-65.15
CCC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030882040	0	48	-1.0	-55.88	416.07	-2.68	-58.56
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882041	0	40	-1.0	-57.92	377.23	-4.19	-62.11
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882042	0	42	-1.0	-57.44	381.16	-3.61	-61.05
O=S(=O)(CCCCS(=O)(=O)N1CCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030882043	0	43	-1.0	-58.55	387.90	-3.58	-62.13
O=S(=O)(CCCCS(=O)(=O)N1CCCCO1)[N-]C1=NN=C(C2CC2)O1	REAL300030882044	0	46	-1.0	-57.34	404.06	-2.38	-59.72
CCCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882045	0	50	-1.0	-56.25	432.32	-2.41	-58.66
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882046	0	48	-1.0	-56.36	425.64	-2.41	-58.77
CC#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882047	0	46	-1.0	-56.02	418.73	-1.29	-57.31
NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882048	0	35	-1.0	-58.88	328.17	-6.75	-65.63
O=S(=O)(CCCCS(=O)(=O)NC1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882049	0	46	-1.0	-57.65	407.04	-5.23	-62.88
CC1(CNS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030882050	0	48	-1.0	-56.27	424.11	-2.61	-58.88
CC(CO)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882051	0	48	-1.0	-58.40	423.18	-6.52	-64.92
O=S(=O)(CCCCS(=O)(=O)NC1CC=CC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882052	0	46	-1.0	-56.22	408.17	-2.77	-58.99
CC(CO)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882053	0	48	-1.0	-56.56	415.01	-5.28	-61.84
O=S(=O)(CCCCS(=O)(=O)NC1CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882054	0	45	-1.0	-56.28	399.16	-3.32	-59.60
C[C@H](NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1)C(N)=O	REAL300030882055	0	45	-1.0	-61.35	404.87	-7.85	-69.20
O=S(=O)(CCCCS(=O)(=O)NCCCCO)[N-]C1=NN=C(C2CC2)O1	REAL300030882056	0	48	-1.0	-59.09	425.87	-6.47	-65.56
CC(C)(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882057	0	50	-1.0	-56.16	428.96	-2.56	-58.72
CC(O)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882058	0	48	-1.0	-58.17	424.76	-6.43	-64.60
CC(F)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882059	0	47	-1.0	-58.89	420.31	-3.06	-61.95
C[C@@H](O)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882060	0	48	-1.0	-58.86	422.01	-5.32	-64.18
CCC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882061	0	48	-1.0	-57.83	424.58	-6.40	-64.23
CC(CC#N)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882062	0	45	-1.0	-64.03	410.67	-3.52	-67.55
CC1(O)CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030882063	0	46	-1.0	-61.22	411.93	-6.28	-67.50
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882064	0	43	-1.0	-57.86	398.73	-3.39	-61.25
CC(C)=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882065	0	48	-1.0	-56.44	423.35	-2.71	-59.15
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882066	0	43	-1.0	-57.63	393.64	-3.65	-61.28
CCC1CCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882067	0	48	-1.0	-57.52	418.48	-1.98	-59.50
CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CCC1	REAL300030882068	0	48	-1.0	-56.03	408.10	-2.96	-58.99
CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030882069	0	45	-1.0	-56.47	396.28	-3.60	-60.07
C=CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882070	0	48	-1.0	-56.31	423.07	-1.52	-57.83
O=S(=O)(CCCCS(=O)(=O)NC1C=CCC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882071	0	46	-1.0	-57.02	407.52	-2.88	-59.90
O=S(=O)(CCCCS(=O)(=O)NCC=CCO)[N-]C1=NN=C(C2CC2)O1	REAL300030882072	0	46	-1.0	-58.78	417.04	-6.62	-65.40
CSCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882073	0	45	-1.0	-57.79	416.19	-3.46	-61.25
O=S(=O)(CCCCS(=O)(=O)NC12CC(C1)C2)[N-]C1=NN=C(C2CC2)O1	REAL300030882074	0	46	-1.0	-56.32	401.88	-3.03	-59.35
C=C(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882075	0	48	-1.0	-56.40	423.27	-1.53	-57.93
C=C[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882076	0	46	-1.0	-57.45	413.42	-6.79	-64.24
C[C@H](O)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882077	0	48	-1.0	-59.04	424.80	-6.43	-65.47
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882078	0	45	-1.0	-56.32	404.24	-3.18	-59.50
CCON(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882079	0	48	-1.0	-57.00	423.59	-1.84	-58.84
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882080	0	45	-1.0	-56.32	404.24	-3.18	-59.50
COC[C@H](C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882081	0	48	-1.0	-57.43	422.06	-4.82	-62.25
C#CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CC1	REAL300030882082	0	44	-1.0	-57.74	405.09	-2.77	-60.51
CN(CCCF)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882083	0	47	-1.0	-57.71	416.86	-1.95	-59.66
O=S(=O)(CCCCS(=O)(=O)N1CCC1CO)[N-]C1=NN=C(C2CC2)O1	REAL300030882084	0	46	-1.0	-57.84	407.32	-5.88	-63.72
O=S(=O)(CCCCS(=O)(=O)N[C@@H]1CC[C@H]1O)[N-]C1=NN=C(C2CC2)O1	REAL300030882085	0	46	-1.0	-58.20	410.22	-6.72	-64.92
C=CC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882086	0	48	-1.0	-55.83	405.88	-2.87	-58.70
C=C1CCN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030882087	0	46	-1.0	-56.07	409.53	-2.12	-58.19
O=C1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)CN1	REAL300030882088	0	43	-1.0	-60.06	393.04	-6.09	-66.15
O=S(=O)(CCCCS(=O)(=O)N1CCC(O)C1)[N-]C1=NN=C(C2CC2)O1	REAL300030882089	0	46	-1.0	-58.01	407.45	-5.95	-63.96
C=C1CON(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C3CC3)O2)C1	REAL300030882090	0	44	-1.0	-58.24	401.15	-3.10	-61.34
C[C@H](CF)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882091	0	44	-1.0	-59.06	394.39	-3.97	-63.03
O=S(=O)(CCCCS(=O)(=O)N1CC2CC1C2)[N-]C1=NN=C(C2CC2)O1	REAL300030882092	0	46	-1.0	-56.99	404.09	-1.98	-58.97
C[C@@H]1CCCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882093	0	48	-1.0	-56.20	412.10	-1.72	-57.92
C[C@H]1CCCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882094	0	48	-1.0	-56.14	412.10	-1.72	-57.86
C[C@H]1CCCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CC2)O1	REAL300030882095	0	48	-1.0	-56.14	412.10	-1.72	-57.86
O=S(=O)(CCCCS(=O)(=O)N[C@@H]1CCOC1)[N-]C1=NN=C(C2CC2)O1	REAL300030882096	0	46	-1.0	-58.16	406.05	-5.34	-63.50
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCOC)O1	REAL300030882097	0	47	-1.0	-55.84	416.41	-5.72	-61.56
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC)O1	REAL300030882098	0	49	-1.0	-54.85	422.41	-3.32	-58.17
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCOC)O1	REAL300030882099	0	50	-1.0	-56.53	438.22	-4.97	-61.50
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030882100	0	52	0.0	-81.42	441.00	-3.52	-84.94
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCN(C)C)O1	REAL300030882100	1	51	-1.0	-55.49	438.49	-5.99	-61.48
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C)O1	REAL300030882101	0	49	-1.0	-54.97	424.09	-3.36	-58.33
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCC2)O1	REAL300030882102	0	50	-1.0	-54.62	426.17	-2.83	-57.45
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CC)O1	REAL300030882103	0	52	-1.0	-54.48	435.87	-2.58	-57.06
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030882104	0	52	-1.0	-54.65	437.01	-2.90	-57.55
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882105	0	47	-1.0	-55.11	414.52	-3.25	-58.36
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCOCC)O1	REAL300030882106	0	50	-1.0	-55.77	438.26	-4.75	-60.52
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C#N)O1	REAL300030882107	0	47	-1.0	-60.03	423.38	-3.69	-63.72
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030882108	0	50	-1.0	-55.86	433.25	-6.58	-62.44
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882109	0	43	-1.0	-55.06	380.74	-3.83	-58.89
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882110	0	47	-1.0	-55.08	407.25	-2.70	-57.78
CCCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882111	0	52	-1.0	-54.36	443.36	-1.44	-55.80
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CC)O1	REAL300030882112	0	49	-1.0	-54.49	421.53	-2.08	-56.57
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCOC)O1	REAL300030882113	0	50	-1.0	-54.20	430.68	-3.78	-57.98
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCO)O1	REAL300030882114	0	50	-1.0	-55.39	429.70	-5.27	-60.66
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C)O1	REAL300030882115	0	49	-1.0	-54.44	418.51	-2.41	-56.85
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030882116	0	50	-1.0	-55.90	432.78	-2.41	-58.31
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030882117	0	50	-1.0	-54.73	428.49	-2.11	-56.84
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC2)O1	REAL300030882118	0	47	-1.0	-54.50	409.18	-2.37	-56.87
C#CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882119	0	48	-1.0	-54.32	429.67	-1.47	-55.79
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)O)O1	REAL300030882120	0	50	-1.0	-55.85	429.45	-5.41	-61.26
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030882121	0	52	-1.0	-54.25	435.87	-1.79	-56.04
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030882122	0	48	-1.0	-56.90	419.16	-6.11	-63.01
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=CCC2)O1	REAL300030882123	0	48	-1.0	-54.88	414.32	-1.94	-56.82
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC)O1	REAL300030882124	0	49	-1.0	-54.38	421.86	-2.22	-56.60
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C2CC2)O1	REAL300030882125	0	50	-1.0	-54.23	425.96	-1.69	-55.92
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030882126	0	47	-1.0	-59.01	416.56	-6.63	-65.64
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030882127	0	48	-1.0	-57.01	419.15	-6.11	-63.12
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCSC2)O1	REAL300030882128	0	45	-1.0	-55.39	407.36	-3.01	-58.40
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882129	0	45	-1.0	-54.58	408.50	-2.39	-56.97
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC)O1	REAL300030882130	0	46	-1.0	-54.54	400.36	-2.98	-57.52
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C(C)C)O1	REAL300030882131	0	52	-1.0	-54.14	432.30	-1.82	-55.96
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882132	0	47	-1.0	-54.41	413.89	-2.40	-56.81
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCC)O1	REAL300030882133	0	52	-1.0	-54.30	443.03	-1.33	-55.63
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC)O1	REAL300030882134	0	49	-1.0	-54.38	421.86	-2.22	-56.60
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030882135	0	52	-1.0	-54.25	435.87	-1.79	-56.04
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CC)O1	REAL300030882136	0	52	-1.0	-54.45	439.86	-1.50	-55.95
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882137	0	50	-1.0	-54.26	434.40	-1.33	-55.59
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030882138	0	47	-1.0	-57.27	414.36	-2.65	-59.92
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030882139	0	47	-1.0	-57.27	414.32	-2.65	-59.92
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882140	0	50	-1.0	-54.26	434.40	-1.33	-55.59
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCO)O1	REAL300030882141	0	47	-1.0	-55.11	408.42	-6.18	-61.29
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(OC)C2)O1	REAL300030882142	0	48	-1.0	-55.40	424.88	-4.56	-59.96
C#CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882143	0	48	-1.0	-54.20	426.77	-1.93	-56.13
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030882144	0	45	-1.0	-60.45	411.96	-3.25	-63.70
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCF)O1	REAL300030882145	0	46	-1.0	-55.94	406.95	-2.84	-58.78
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030882146	0	50	-1.0	-54.41	424.05	-1.90	-56.31
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882147	0	45	-1.0	-55.74	398.75	-5.73	-61.47
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCOC2)O1	REAL300030882148	0	48	-1.0	-56.67	412.96	-4.65	-61.32
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030882149	0	48	-1.0	-58.32	423.62	-6.34	-64.66
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030882150	0	50	-1.0	-55.13	426.61	-5.42	-60.55
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030882151	0	50	-1.0	-55.72	428.50	-2.42	-58.14
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(=O)OC)O1	REAL300030882152	0	46	-1.0	-59.10	416.46	-4.69	-63.79
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)OC)O1	REAL300030882153	0	50	-1.0	-57.35	436.81	-5.00	-62.35
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882154	0	47	-1.0	-54.90	412.29	-3.73	-58.63
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC2CC2)O1	REAL300030882155	0	50	-1.0	-55.03	436.16	-2.49	-57.52
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC#N)O1	REAL300030882156	0	47	-1.0	-61.85	425.42	-3.54	-65.39
C#CC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882157	0	48	-1.0	-54.36	429.03	-2.89	-57.25
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030882158	0	50	-1.0	-54.61	427.35	-2.82	-57.43
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882159	0	44	-1.0	-61.44	403.87	-4.30	-65.74
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)COC)O1	REAL300030882160	0	50	-1.0	-55.25	431.37	-5.06	-60.31
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](O)CC)O1	REAL300030882161	0	50	-1.0	-56.36	436.04	-6.55	-62.91
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCF)O1	REAL300030882162	0	46	-1.0	-56.63	411.13	-3.90	-60.53
C#CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882163	0	48	-1.0	-57.00	431.83	-2.75	-59.75
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030882164	0	50	-1.0	-54.89	429.32	-2.80	-57.69
C=C(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882165	0	50	-1.0	-55.16	438.97	-2.83	-57.99
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030882166	0	50	-1.0	-54.90	431.58	-2.86	-57.76
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030882167	0	50	-1.0	-54.60	427.34	-2.81	-57.41
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CO)O1	REAL300030882168	0	47	-1.0	-57.11	411.40	-7.36	-64.47
CCC=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882169	0	50	-1.0	-54.95	438.62	-2.64	-57.59
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)COC)O1	REAL300030882170	0	50	-1.0	-56.02	433.65	-4.96	-60.98
C=C(CC)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882171	0	50	-1.0	-54.97	438.95	-2.84	-57.81
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C)O1	REAL300030882172	0	46	-1.0	-54.87	399.50	-4.26	-59.13
CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882173	0	52	-1.0	-55.10	447.55	-2.49	-57.59
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882174	0	44	-1.0	-56.71	394.16	-8.13	-64.84
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882175	0	49	-1.0	-55.00	426.05	-3.27	-58.27
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)C)O1	REAL300030882176	0	52	-1.0	-54.86	443.61	-2.75	-57.61
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CO)O1	REAL300030882177	0	50	-1.0	-56.16	432.50	-6.59	-62.75
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)O)O1	REAL300030882178	0	47	-1.0	-56.13	415.31	-7.36	-63.49
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)CC)O1	REAL300030882179	0	52	-1.0	-54.19	423.52	-3.19	-57.38
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882180	0	48	-1.0	-56.22	418.64	-5.35	-61.57
C=CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882181	0	50	-1.0	-54.95	435.70	-2.80	-57.75
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCC2)O1	REAL300030882182	0	50	-1.0	-54.87	431.29	-2.75	-57.62
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030882183	0	47	-1.0	-57.11	411.40	-7.36	-64.47
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](CC)CO)O1	REAL300030882184	0	50	-1.0	-55.70	430.29	-6.69	-62.39
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](CC)CO)O1	REAL300030882185	0	50	-1.0	-56.03	432.57	-6.59	-62.62
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030882186	0	47	-1.0	-58.08	415.44	-7.35	-65.43
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030882187	0	47	-1.0	-56.46	415.27	-7.36	-63.82
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(CC)CC2)O1	REAL300030882188	0	50	-1.0	-54.44	427.66	-2.82	-57.26
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882189	0	42	-1.0	-56.50	388.82	-4.33	-60.83
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)OC)O1	REAL300030882190	0	44	-1.0	-55.94	392.75	-3.76	-59.70
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882191	0	45	-1.0	-57.16	399.50	-3.72	-60.88
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCCO2)O1	REAL300030882192	0	48	-1.0	-55.91	415.65	-2.52	-58.43
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CCC)O1	REAL300030882193	0	52	-1.0	-54.81	443.91	-2.55	-57.36
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2CC)O1	REAL300030882194	0	50	-1.0	-54.96	437.24	-2.55	-57.51
CC#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882195	0	48	-1.0	-54.60	430.32	-1.43	-56.03
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882196	0	37	-1.0	-57.37	339.76	-6.89	-64.26
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882197	0	48	-1.0	-56.22	418.64	-5.35	-61.57
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030882198	0	50	-1.0	-54.83	435.70	-2.74	-57.57
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)CO)O1	REAL300030882199	0	50	-1.0	-56.91	434.78	-6.66	-63.57
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC=CC2)O1	REAL300030882200	0	48	-1.0	-54.83	419.76	-2.90	-57.73
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030882201	0	50	-1.0	-55.14	426.60	-5.42	-60.56
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882202	0	47	-1.0	-54.85	410.76	-3.45	-58.30
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030882203	0	47	-1.0	-59.89	416.46	-7.99	-67.88
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCO)O1	REAL300030882204	0	50	-1.0	-57.65	437.46	-6.60	-64.25
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030882205	0	52	-1.0	-54.72	440.55	-2.69	-57.41
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)O)O1	REAL300030882206	0	50	-1.0	-56.69	436.35	-6.56	-63.25
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030882207	0	50	-1.0	-57.43	433.61	-5.46	-62.89
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(O)CC)O1	REAL300030882208	0	50	-1.0	-56.38	436.17	-6.54	-62.92
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC#N)O1	REAL300030882209	0	47	-1.0	-62.61	422.26	-3.66	-66.27
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030882210	0	48	-1.0	-59.81	423.53	-6.42	-66.23
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882211	0	45	-1.0	-56.45	410.33	-3.52	-59.97
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=C(C)C)O1	REAL300030882212	0	50	-1.0	-54.98	435.22	-2.84	-57.82
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882213	0	45	-1.0	-56.22	405.24	-3.78	-60.00
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2CC)O1	REAL300030882214	0	50	-1.0	-56.07	430.07	-2.11	-58.18
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030882215	0	50	-1.0	-54.55	419.70	-3.10	-57.65
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882216	0	47	-1.0	-55.09	407.88	-3.72	-58.81
C=CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882217	0	50	-1.0	-54.89	434.67	-1.66	-56.55
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2C=CCC2)O1	REAL300030882218	0	48	-1.0	-55.56	419.12	-3.00	-58.56
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=CCO)O1	REAL300030882219	0	48	-1.0	-57.34	428.63	-6.76	-64.10
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030882220	0	48	-1.0	-54.94	413.46	-3.16	-58.10
C=C(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882221	0	50	-1.0	-54.98	434.86	-1.67	-56.65
C=C[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882222	0	48	-1.0	-55.99	425.02	-6.91	-62.90
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030882223	0	50	-1.0	-56.90	436.35	-6.56	-63.46
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882224	0	47	-1.0	-54.94	415.84	-3.32	-58.26
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)OCC)O1	REAL300030882225	0	50	-1.0	-55.52	435.18	-1.99	-57.51
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882226	0	47	-1.0	-54.94	415.84	-3.32	-58.26
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)COC)O1	REAL300030882227	0	50	-1.0	-56.02	433.65	-4.96	-60.98
C#CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)CC1	REAL300030882228	0	46	-1.0	-56.30	416.69	-2.91	-59.21
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2CO)O1	REAL300030882229	0	48	-1.0	-56.37	418.90	-6.02	-62.39
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030882230	0	48	-1.0	-56.85	421.82	-6.84	-63.69
C=CC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC)O1	REAL300030882231	0	50	-1.0	-54.37	417.47	-3.00	-57.37
C=C1CCN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030882232	0	48	-1.0	-55.14	420.61	-2.23	-57.37
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030882233	0	45	-1.0	-58.69	404.63	-6.23	-64.92
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030882234	0	48	-1.0	-56.54	419.05	-6.09	-62.63
C=C1CON(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CCC)O2)C1	REAL300030882235	0	46	-1.0	-56.85	412.75	-3.23	-60.08
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030882236	0	46	-1.0	-57.58	405.98	-4.11	-61.69
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030882237	0	48	-1.0	-55.56	415.68	-2.11	-57.67
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030882238	0	50	-1.0	-54.66	423.69	-1.85	-56.51
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882239	0	50	-1.0	-54.70	422.83	-1.82	-56.52
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882240	0	50	-1.0	-54.70	422.83	-1.82	-56.52
CCCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030882241	0	48	-1.0	-56.83	417.64	-5.48	-62.31
COCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882242	0	50	-1.0	-56.33	434.66	-5.03	-61.36
CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882243	0	52	-1.0	-55.64	440.85	-2.77	-58.41
CC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882244	0	52	-1.0	-55.57	441.33	-2.80	-58.37
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882245	0	50	-1.0	-55.92	432.95	-2.70	-58.62
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882246	0	46	-1.0	-55.63	399.00	-3.14	-58.77
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882247	0	50	-1.0	-55.68	425.50	-2.02	-57.70
CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882248	0	52	-1.0	-54.99	439.78	-1.39	-56.38
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C)O1	REAL300030882249	0	52	-1.0	-55.04	436.77	-1.72	-56.76
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC2)O1	REAL300030882250	0	50	-1.0	-55.36	427.56	-1.82	-57.18
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882251	0	52	-1.0	-54.95	440.11	-1.53	-56.48
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882252	0	48	-1.0	-55.12	426.75	-1.70	-56.82
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882253	0	49	-1.0	-55.35	418.79	-2.43	-57.78
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882254	0	50	-1.0	-54.96	432.14	-1.71	-56.67
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882255	0	52	-1.0	-54.95	440.11	-1.53	-56.48
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCO)O1	REAL300030882256	0	50	-1.0	-55.88	426.85	-5.63	-61.51
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882257	0	48	-1.0	-56.59	417.14	-5.18	-61.77
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882258	0	50	-1.0	-55.71	430.72	-3.18	-58.89
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882259	0	47	-1.0	-61.99	422.16	-3.62	-65.61
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CO)O1	REAL300030882260	0	50	-1.0	-57.63	429.65	-6.67	-64.30
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C)O1	REAL300030882261	0	49	-1.0	-55.62	417.93	-3.71	-59.33
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882262	0	47	-1.0	-57.50	412.59	-7.58	-65.08
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882263	0	52	-1.0	-55.74	444.47	-2.72	-58.46
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)O)O1	REAL300030882264	0	50	-1.0	-57.26	433.70	-6.81	-64.07
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030882265	0	50	-1.0	-57.89	429.83	-6.81	-64.70
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030882266	0	50	-1.0	-57.11	433.65	-6.67	-63.78
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030882267	0	50	-1.0	-57.28	433.66	-6.81	-64.09
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882268	0	45	-1.0	-57.32	407.25	-3.78	-61.10
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882269	0	47	-1.0	-56.48	411.00	-3.06	-59.54
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882270	0	48	-1.0	-57.96	417.88	-3.16	-61.12
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882271	0	40	-1.0	-57.90	358.02	-6.20	-64.10
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882272	0	50	-1.0	-55.41	429.01	-2.77	-58.18
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882273	0	48	-1.0	-57.01	428.57	-2.83	-59.84
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)C)O1	REAL300030882274	0	48	-1.0	-56.76	423.48	-3.09	-59.85
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882275	0	50	-1.0	-55.62	426.13	-3.04	-58.66
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882276	0	50	-1.0	-55.45	434.09	-2.63	-58.08
CC(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882277	0	50	-1.0	-55.45	434.09	-2.63	-58.08
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030882278	0	49	-1.0	-56.66	416.84	-2.74	-59.40
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030882279	0	52	-1.0	-55.98	435.55	-1.86	-57.84
CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030882280	0	52	-1.0	-56.48	436.98	-3.03	-59.51
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882281	0	50	-1.0	-58.11	429.35	-7.02	-65.13
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030882282	0	48	-1.0	-57.92	424.01	-3.21	-61.13
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC(C)(C)C)O1	REAL300030882283	0	50	-1.0	-57.33	427.94	-2.64	-59.97
CC(C)(C)CC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882284	0	43	-1.0	-58.79	374.96	-5.77	-64.56
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882285	0	49	-1.0	-54.56	419.17	-2.48	-57.04
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030882286	0	52	-1.0	-54.32	439.43	-1.68	-56.00
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C)O1	REAL300030882287	0	52	-1.0	-54.83	440.85	-2.85	-57.68
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882288	0	50	-1.0	-56.48	433.22	-6.84	-63.32
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030882289	0	48	-1.0	-56.28	427.89	-3.03	-59.31
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CCC(C)C)O1	REAL300030882290	0	50	-1.0	-55.67	431.82	-2.45	-58.12
CC(C)CCC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882291	0	43	-1.0	-56.78	378.98	-5.61	-62.39
CC(CC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1)CC(C)(C)C	REAL300030882292	0	52	-1.0	-57.85	428.35	-3.94	-61.79
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882293	0	45	-1.0	-57.92	395.15	-5.13	-63.05
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882294	0	48	-1.0	-57.55	414.50	-4.30	-61.85
CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882295	0	48	-1.0	-58.16	415.93	-5.47	-63.63
O=S(=O)(CCCCS(=O)(=O)NCCO)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882296	0	46	-1.0	-59.72	408.30	-9.45	-69.17
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882297	0	44	-1.0	-59.52	402.96	-5.64	-65.16
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882298	0	46	-1.0	-58.99	406.90	-5.07	-64.06
NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCO2)O1	REAL300030882299	0	39	-1.0	-60.38	353.91	-8.20	-68.58
NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCCC2)O1	REAL300030882300	0	47	-1.0	-58.42	399.64	-4.31	-62.73
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030882301	0	50	-1.0	-55.72	424.49	-1.96	-57.68
NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC2CCCC2)O1	REAL300030882302	0	44	-1.0	-58.08	383.25	-5.03	-63.11
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC)O1	REAL300030882303	0	50	-1.0	-56.18	434.96	-4.84	-61.02
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C)O1	REAL300030882304	0	50	-1.0	-56.14	435.44	-4.87	-61.01
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882305	0	48	-1.0	-56.44	427.05	-4.77	-61.21
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882306	0	44	-1.0	-56.31	393.50	-5.34	-61.65
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882307	0	48	-1.0	-56.46	419.78	-4.21	-60.67
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CC)O1	REAL300030882308	0	50	-1.0	-55.80	434.06	-3.59	-59.39
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C)O1	REAL300030882309	0	50	-1.0	-55.77	431.04	-3.94	-59.71
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC2)O1	REAL300030882310	0	48	-1.0	-55.93	421.71	-3.88	-59.81
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882311	0	50	-1.0	-55.76	434.39	-3.74	-59.50
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882312	0	46	-1.0	-55.84	421.03	-3.90	-59.74
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC)O1	REAL300030882313	0	47	-1.0	-55.88	412.89	-4.50	-60.38
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882314	0	48	-1.0	-55.71	426.42	-3.92	-59.63
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882315	0	50	-1.0	-55.76	434.39	-3.74	-59.50
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882316	0	46	-1.0	-57.12	411.28	-7.24	-64.36
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882317	0	48	-1.0	-56.19	424.82	-5.25	-61.44
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882318	0	45	-1.0	-62.76	416.43	-5.82	-68.58
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C)O1	REAL300030882319	0	47	-1.0	-56.25	412.04	-5.78	-62.03
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882320	0	45	-1.0	-58.09	406.69	-9.65	-67.74
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882321	0	50	-1.0	-56.38	438.57	-4.79	-61.17
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882322	0	43	-1.0	-57.89	401.35	-5.84	-63.73
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)OC)O1	REAL300030882323	0	45	-1.0	-57.30	405.28	-5.27	-62.57
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882324	0	46	-1.0	-58.54	412.03	-5.23	-63.77
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882325	0	38	-1.0	-58.60	352.29	-8.40	-67.00
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882326	0	48	-1.0	-56.18	423.29	-4.97	-61.15
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882327	0	46	-1.0	-57.81	422.86	-5.04	-62.85
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(COCC)O1	REAL300030882328	0	46	-1.0	-57.57	417.76	-5.30	-62.87
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882329	0	48	-1.0	-56.42	420.41	-5.24	-61.66
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882330	0	48	-1.0	-56.27	428.37	-4.83	-61.10
CCOCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882331	0	48	-1.0	-56.27	428.37	-4.83	-61.10
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030882332	0	50	-1.0	-55.51	421.92	-2.08	-57.59
NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C2CCCCC2)O1	REAL300030882333	0	44	-1.0	-57.61	380.86	-5.17	-62.78
COCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882334	0	50	-1.0	-57.33	435.27	-5.35	-62.68
CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882335	0	52	-1.0	-56.38	441.28	-2.95	-59.33
CC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882336	0	52	-1.0	-56.27	441.76	-2.98	-59.25
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882337	0	50	-1.0	-56.67	433.38	-2.87	-59.54
CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882338	0	46	-1.0	-56.53	399.86	-3.44	-59.97
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882339	0	50	-1.0	-56.61	426.11	-2.32	-58.93
CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882340	0	52	-1.0	-56.03	440.39	-1.70	-57.73
CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882341	0	52	-1.0	-55.93	437.37	-2.05	-57.98
CN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882342	0	50	-1.0	-56.02	428.03	-2.00	-58.02
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882343	0	52	-1.0	-55.93	440.72	-1.85	-57.78
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882344	0	48	-1.0	-56.12	427.35	-2.01	-58.13
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882345	0	49	-1.0	-56.08	419.22	-2.61	-58.69
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882346	0	50	-1.0	-55.93	432.75	-2.03	-57.96
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882347	0	52	-1.0	-55.93	440.72	-1.85	-57.78
CN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882348	0	50	-1.0	-56.62	427.27	-5.81	-62.43
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882349	0	48	-1.0	-57.27	417.61	-5.35	-62.62
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882350	0	50	-1.0	-56.37	431.15	-3.35	-59.72
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882351	0	47	-1.0	-62.96	422.75	-3.93	-66.89
CC(CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882352	0	50	-1.0	-58.59	430.26	-6.99	-65.58
CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882353	0	49	-1.0	-56.62	420.65	-3.78	-60.40
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882354	0	47	-1.0	-58.21	413.01	-7.76	-65.97
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882355	0	52	-1.0	-56.45	444.90	-2.90	-59.35
CC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882356	0	50	-1.0	-57.60	434.17	-6.98	-64.58
C[C@@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882357	0	50	-1.0	-58.58	430.26	-6.99	-65.57
C[C@@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882358	0	50	-1.0	-58.02	434.26	-6.99	-65.01
C[C@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882359	0	50	-1.0	-57.97	434.13	-6.99	-64.96
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882360	0	45	-1.0	-58.03	407.68	-3.95	-61.98
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882361	0	47	-1.0	-57.54	411.61	-3.38	-60.92
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882362	0	48	-1.0	-58.69	418.36	-3.34	-62.03
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882363	0	40	-1.0	-58.69	358.77	-6.53	-65.22
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882364	0	50	-1.0	-56.36	429.61	-3.08	-59.44
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882365	0	48	-1.0	-57.99	429.18	-3.15	-61.14
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882366	0	48	-1.0	-57.73	424.09	-3.41	-61.14
CC(C)(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882367	0	50	-1.0	-56.58	426.74	-3.35	-59.93
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882368	0	50	-1.0	-56.46	434.70	-2.94	-59.40
C[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)(C)C)O1	REAL300030882369	0	50	-1.0	-56.46	434.70	-2.94	-59.40
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=CC=CO2)O1	REAL300030882370	0	44	-1.0	-58.51	402.21	-4.45	-62.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCOC)O1	REAL300030882371	0	44	-1.0	-56.20	394.91	-6.49	-62.69
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC)O1	REAL300030882372	0	46	-1.0	-55.26	400.91	-4.09	-59.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCCC2)O1	REAL300030882373	0	50	-1.0	-54.83	419.63	-3.13	-57.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCOC)O1	REAL300030882374	0	47	-1.0	-57.01	416.72	-5.74	-62.75
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030882375	0	49	0.0	-81.67	419.50	-4.30	-85.97
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCN(C)C)O1	REAL300030882375	1	48	-1.0	-55.60	416.99	-6.75	-62.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C)O1	REAL300030882376	0	46	-1.0	-55.14	401.40	-4.12	-59.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCC2)O1	REAL300030882377	0	47	-1.0	-54.96	404.67	-3.59	-58.55
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CC)O1	REAL300030882378	0	49	-1.0	-54.87	414.37	-3.35	-58.22
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030882379	0	49	-1.0	-54.98	415.51	-3.67	-58.65
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882380	0	44	-1.0	-55.43	393.02	-4.02	-59.45
CCOCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882381	0	47	-1.0	-56.12	416.77	-5.52	-61.64
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C#N)O1	REAL300030882382	0	44	-1.0	-60.46	401.90	-4.46	-64.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030882383	0	47	-1.0	-56.71	411.75	-7.35	-64.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=NOC=C2)O1	REAL300030882384	0	43	-1.0	-61.11	396.44	-5.27	-66.38
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882385	0	40	-1.0	-55.31	359.51	-4.58	-59.89
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882386	0	44	-1.0	-55.53	385.75	-3.47	-59.00
CCCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882387	0	49	-1.0	-54.78	421.86	-2.21	-56.99
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CC)O1	REAL300030882388	0	46	-1.0	-54.82	400.03	-2.85	-57.67
C=C(C)CN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882389	0	50	-1.0	-54.23	430.37	-1.73	-55.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCCCC2)O1	REAL300030882390	0	50	-1.0	-55.25	414.87	-1.69	-56.94
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCOC)O1	REAL300030882391	0	47	-1.0	-54.56	409.18	-4.55	-59.11
C=CCN(CC=C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882392	0	48	-1.0	-54.83	426.85	-1.73	-56.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC23CC3)O1	REAL300030882393	0	48	-1.0	-55.50	425.51	-2.53	-58.03
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC(N)=O)O1	REAL300030882394	0	47	-1.0	-61.53	416.54	-6.95	-68.48
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCO)O1	REAL300030882395	0	47	-1.0	-55.79	408.21	-6.04	-61.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C)O1	REAL300030882396	0	46	-1.0	-54.84	397.01	-3.18	-58.02
CCCCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882397	0	52	-1.0	-54.80	443.03	-1.32	-56.12
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030882398	0	52	-1.0	-54.89	430.25	-1.66	-56.55
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030882399	0	47	-1.0	-56.18	411.28	-3.18	-59.36
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)CC)O1	REAL300030882400	0	52	-1.0	-55.33	435.14	-1.86	-57.19
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCNC(=O)C2)O1	REAL300030882401	0	45	-1.0	-60.61	397.81	-6.55	-67.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C(C)C)O1	REAL300030882402	0	52	-1.0	-54.93	425.64	-2.15	-57.08
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@H]2CO)O1	REAL300030882403	0	48	-1.0	-55.41	412.06	-6.11	-61.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2CO)O1	REAL300030882404	0	48	-1.0	-55.41	412.06	-6.11	-61.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030882405	0	47	-1.0	-55.13	407.00	-2.87	-58.00
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2CC)O1	REAL300030882406	0	50	-1.0	-55.40	423.53	-2.15	-57.55
CCCN(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882407	0	52	-1.0	-54.42	432.31	-1.83	-56.25
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC2)O1	REAL300030882408	0	44	-1.0	-54.87	387.68	-3.14	-58.01
C#CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882409	0	45	-1.0	-54.68	408.17	-2.24	-56.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CC(C)O)O1	REAL300030882410	0	50	-1.0	-57.03	429.27	-5.27	-62.30
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)O)O1	REAL300030882411	0	47	-1.0	-56.22	407.95	-6.18	-62.40
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(F)F)O1	REAL300030882412	0	43	-1.0	-56.76	384.04	-3.67	-60.43
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCCOC)O1	REAL300030882413	0	50	-1.0	-56.38	434.03	-3.92	-60.30
C=CCN(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882414	0	50	-1.0	-54.37	424.90	-1.98	-56.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C(C)C)C2CC2)O1	REAL300030882415	0	50	-1.0	-54.41	418.52	-1.60	-56.01
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(=O)OC)O1	REAL300030882416	0	46	-1.0	-56.94	412.85	-3.49	-60.43
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030882417	0	49	-1.0	-54.68	414.37	-2.55	-57.23
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(=O)NC)O1	REAL300030882418	0	47	-1.0	-59.48	416.99	-5.93	-65.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030882419	0	45	-1.0	-57.34	397.66	-6.88	-64.22
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C3CCC2CC3)O1	REAL300030882420	0	48	-1.0	-55.84	410.74	-2.21	-58.05
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=CCC2)O1	REAL300030882421	0	45	-1.0	-55.25	392.82	-2.71	-57.96
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882422	0	46	-1.0	-54.76	400.36	-2.99	-57.75
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC2CC2)O1	REAL300030882423	0	50	-1.0	-55.74	436.16	-2.47	-58.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030882424	0	48	-1.0	-57.10	417.79	-6.19	-63.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CCCC2)O1	REAL300030882425	0	50	-1.0	-54.66	421.09	-2.02	-56.68
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C2CC2)O1	REAL300030882426	0	47	-1.0	-54.62	404.46	-2.46	-57.08
CCCC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882427	0	52	-1.0	-54.92	439.86	-1.49	-56.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)C#N)O1	REAL300030882428	0	47	-1.0	-58.38	416.47	-2.83	-61.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030882429	0	44	-1.0	-59.40	395.06	-7.40	-66.80
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030882430	0	45	-1.0	-57.37	397.65	-6.89	-64.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C2CC2)O1	REAL300030882431	0	50	-1.0	-54.49	423.15	-1.83	-56.32
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCOCC2)O1	REAL300030882432	0	48	-1.0	-54.85	408.51	-4.17	-59.02
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CCOC2)O1	REAL300030882433	0	48	-1.0	-55.71	411.29	-4.51	-60.22
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CC#N)O1	REAL300030882434	0	47	-1.0	-64.63	418.21	-2.66	-67.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC[NH+](C)C)O1	REAL300030882435	0	52	0.0	-80.06	436.82	-2.45	-82.51
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCN(C)C)O1	REAL300030882435	1	51	-1.0	-55.20	434.31	-4.92	-60.12
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCSC2)O1	REAL300030882436	0	42	-1.0	-55.85	385.86	-3.78	-59.63
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882437	0	42	-1.0	-54.96	387.00	-3.15	-58.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2CO)O1	REAL300030882438	0	48	-1.0	-56.69	411.72	-5.84	-62.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCSCC2)O1	REAL300030882439	0	45	-1.0	-54.92	400.74	-2.78	-57.70
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC)O1	REAL300030882440	0	43	-1.0	-54.89	378.86	-3.75	-58.64
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C(C)C)O1	REAL300030882441	0	49	-1.0	-54.50	410.81	-2.59	-57.09
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882442	0	44	-1.0	-54.75	392.39	-3.17	-57.92
CCCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882443	0	49	-1.0	-54.68	421.53	-2.10	-56.78
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882444	0	46	-1.0	-54.76	400.36	-2.99	-57.75
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCC#N)O1	REAL300030882445	0	47	-1.0	-58.46	420.89	-2.36	-60.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)C)O1	REAL300030882446	0	49	-1.0	-54.68	414.37	-2.55	-57.23
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CC)O1	REAL300030882447	0	49	-1.0	-54.85	418.36	-2.27	-57.12
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882448	0	47	-1.0	-54.69	412.90	-2.10	-56.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030882449	0	44	-1.0	-57.65	392.86	-3.42	-61.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030882450	0	44	-1.0	-57.64	392.83	-3.42	-61.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC(C)C)O1	REAL300030882451	0	52	-1.0	-54.74	439.43	-1.70	-56.44
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)(C)C)O1	REAL300030882452	0	52	-1.0	-54.89	430.25	-1.66	-56.55
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882453	0	47	-1.0	-54.69	412.90	-2.10	-56.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCN(C)CC2)O1	REAL300030882454	0	49	-1.0	-55.23	416.67	-5.12	-60.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCO)O1	REAL300030882455	0	44	-1.0	-55.44	386.92	-6.95	-62.39
CCCN(CCC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882456	0	52	-1.0	-54.49	443.03	-1.34	-55.83
C=CCN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882457	0	48	-1.0	-55.60	421.74	-5.46	-61.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(OC)C2)O1	REAL300030882458	0	45	-1.0	-55.78	403.38	-5.33	-61.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)(C)O)O1	REAL300030882459	0	50	-1.0	-56.74	427.21	-5.09	-61.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CCCC32)O1	REAL300030882460	0	48	-1.0	-56.88	409.14	-2.21	-59.09
C#CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882461	0	45	-1.0	-54.56	405.28	-2.70	-57.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(N(C)C)C2)O1	REAL300030882462	0	49	-1.0	-55.36	426.98	-5.61	-60.97
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC([NH+](C)C)C2)O1	REAL300030882462	1	50	0.0	-83.80	429.19	-3.22	-87.02
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030882463	0	42	-1.0	-60.81	390.47	-4.02	-64.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CCO)O1	REAL300030882464	0	50	-1.0	-55.87	429.78	-5.62	-61.49
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCF)O1	REAL300030882465	0	43	-1.0	-56.30	385.45	-3.61	-59.91
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(OC)C2)O1	REAL300030882466	0	48	-1.0	-56.89	420.10	-4.98	-61.87
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)C(O)C2)O1	REAL300030882467	0	48	-1.0	-56.54	416.51	-6.13	-62.67
CCOC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882468	0	48	-1.0	-55.78	425.20	-4.45	-60.23
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(C)OC)O1	REAL300030882469	0	50	-1.0	-55.41	433.51	-3.88	-59.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2(C)C)O1	REAL300030882470	0	50	-1.0	-54.94	418.41	-2.15	-57.09
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(CO)C2)O1	REAL300030882471	0	48	-1.0	-57.10	417.79	-6.19	-63.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030882472	0	47	-1.0	-54.78	402.55	-2.66	-57.44
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(C)(C)C2)O1	REAL300030882473	0	50	-1.0	-55.02	425.62	-2.45	-57.47
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CC(N)=O)O1	REAL300030882474	0	47	-1.0	-59.09	416.23	-6.49	-65.58
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C(N)=O)O1	REAL300030882475	0	47	-1.0	-62.16	411.31	-7.06	-69.22
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882476	0	42	-1.0	-56.17	377.25	-6.49	-62.66
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCOC2)O1	REAL300030882477	0	45	-1.0	-57.10	391.46	-5.41	-62.51
C#CC(C)(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882478	0	48	-1.0	-55.61	416.10	-2.24	-57.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](OC)C2)O1	REAL300030882479	0	48	-1.0	-57.13	418.89	-4.47	-61.60
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030882480	0	45	-1.0	-58.62	402.20	-7.01	-65.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC(C)O)O1	REAL300030882481	0	50	-1.0	-56.30	432.17	-5.50	-61.80
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=C(C)CC2)O1	REAL300030882482	0	48	-1.0	-54.38	414.09	-2.07	-56.45
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](OC)C2)O1	REAL300030882483	0	48	-1.0	-58.63	419.06	-4.49	-63.12
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)[C@@H](C)CO)O1	REAL300030882484	0	50	-1.0	-55.20	417.86	-5.44	-60.64
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030882485	0	47	-1.0	-55.57	405.11	-6.19	-61.76
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)C(C)C2)O1	REAL300030882486	0	50	-1.0	-55.10	422.55	-2.42	-57.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030882487	0	47	-1.0	-56.09	407.00	-3.18	-59.27
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2C2CC2)O1	REAL300030882488	0	48	-1.0	-56.45	422.03	-2.21	-58.66
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCCCO)O1	REAL300030882489	0	50	-1.0	-57.02	433.28	-5.54	-62.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=COC=C2)O1	REAL300030882490	0	44	-1.0	-57.22	402.19	-4.61	-61.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCCC2)O1	REAL300030882491	0	50	-1.0	-54.83	419.63	-3.13	-57.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(=O)OC)O1	REAL300030882492	0	43	-1.0	-59.44	394.96	-5.46	-64.90
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(=O)OC)O1	REAL300030882493	0	46	-1.0	-58.97	411.60	-4.90	-63.87
CCCC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882494	0	52	-1.0	-54.87	435.86	-2.60	-57.47
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CO)C2CC2)O1	REAL300030882495	0	48	-1.0	-56.30	421.84	-6.64	-62.94
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(CC)OC)O1	REAL300030882496	0	50	-1.0	-56.76	432.99	-4.87	-61.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)OC)O1	REAL300030882497	0	47	-1.0	-57.73	415.31	-5.77	-63.50
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882498	0	44	-1.0	-55.23	390.79	-4.50	-59.73
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC2CC2)O1	REAL300030882499	0	47	-1.0	-55.40	414.66	-3.25	-58.65
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CCCO)O1	REAL300030882500	0	50	-1.0	-58.20	433.83	-6.65	-64.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC#N)O1	REAL300030882501	0	44	-1.0	-62.22	403.91	-4.31	-66.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(OC)C2)O1	REAL300030882502	0	48	-1.0	-56.26	422.74	-5.27	-61.53
C#CC(NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1)C(C)C	REAL300030882503	0	48	-1.0	-56.87	426.53	-3.12	-59.99
C#CC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882504	0	45	-1.0	-54.69	407.42	-3.64	-58.33
C#CC(CCC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882505	0	48	-1.0	-54.66	428.92	-2.86	-57.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC3CC32)O1	REAL300030882506	0	48	-1.0	-55.04	411.59	-2.81	-57.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030882507	0	48	-1.0	-56.50	412.60	-6.06	-62.56
C#CCN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882508	0	46	-1.0	-54.50	414.10	-1.82	-56.32
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(CC)CO)O1	REAL300030882509	0	50	-1.0	-55.56	425.77	-5.17	-60.73
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(=O)OC)O1	REAL300030882510	0	46	-1.0	-60.05	417.01	-4.80	-64.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030882511	0	47	-1.0	-54.96	405.84	-3.58	-58.54
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOCC2)O1	REAL300030882512	0	48	-1.0	-55.98	413.11	-5.46	-61.44
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CC#N)O1	REAL300030882513	0	47	-1.0	-64.82	415.18	-3.74	-68.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)C(C)O)O1	REAL300030882514	0	50	-1.0	-56.59	423.75	-6.52	-63.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882515	0	41	-1.0	-61.81	382.39	-5.07	-66.88
C#CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882516	0	48	-1.0	-57.44	431.83	-2.74	-60.18
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)COC)O1	REAL300030882517	0	47	-1.0	-55.65	409.87	-5.83	-61.48
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](O)CC)O1	REAL300030882518	0	47	-1.0	-56.82	414.54	-7.32	-64.14
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)C(N)=O)O1	REAL300030882519	0	47	-1.0	-59.63	418.60	-7.89	-67.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2C=CCCC2)O1	REAL300030882520	0	48	-1.0	-55.03	412.28	-3.21	-58.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCF)O1	REAL300030882521	0	43	-1.0	-57.06	389.64	-4.67	-61.73
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)C#N)O1	REAL300030882522	0	47	-1.0	-59.48	418.33	-3.87	-63.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC(C)C)O1	REAL300030882523	0	52	-1.0	-55.06	436.03	-2.92	-57.98
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C[NH+](C)C)O1	REAL300030882524	0	52	0.0	-82.61	431.92	-3.57	-86.18
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CN(C)C)O1	REAL300030882524	1	51	-1.0	-55.01	434.04	-5.91	-60.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C(=O)NC)O1	REAL300030882525	0	47	-1.0	-61.88	414.61	-7.37	-69.25
C#CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882526	0	45	-1.0	-57.42	410.33	-3.52	-60.94
C=CC(C)(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882527	0	50	-1.0	-55.31	427.71	-3.07	-58.38
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030882528	0	47	-1.0	-55.22	407.83	-3.57	-58.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)CCO)O1	REAL300030882529	0	50	-1.0	-57.86	432.24	-6.82	-64.68
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CCO)O1	REAL300030882530	0	50	-1.0	-56.05	425.79	-6.69	-62.74
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)OC)O1	REAL300030882531	0	50	-1.0	-55.68	426.65	-5.27	-60.95
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)CC)O1	REAL300030882532	0	52	-1.0	-55.14	433.27	-2.98	-58.12
C=C(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882533	0	47	-1.0	-55.51	417.47	-3.60	-59.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCN2CCC2)O1	REAL300030882534	0	49	-1.0	-55.72	424.28	-7.12	-62.84
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[NH+]2CCC2)O1	REAL300030882534	1	50	0.0	-80.65	428.97	-3.84	-84.49
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C(N)=O)CC2)O1	REAL300030882535	0	45	-1.0	-59.62	404.08	-8.14	-67.76
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C2CC2)O1	REAL300030882536	0	50	-1.0	-54.56	412.05	-3.22	-57.78
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030882537	0	47	-1.0	-55.33	410.08	-3.63	-58.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030882538	0	47	-1.0	-54.96	405.85	-3.57	-58.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCF)O1	REAL300030882539	0	46	-1.0	-57.21	411.14	-3.90	-61.11
CCOC[C@H](C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882540	0	50	-1.0	-56.40	434.01	-4.76	-61.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC3CC3C2)O1	REAL300030882541	0	48	-1.0	-55.26	415.96	-2.92	-58.18
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)OC)O1	REAL300030882542	0	50	-1.0	-55.92	436.26	-4.98	-60.90
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C2COC2)O1	REAL300030882543	0	48	-1.0	-56.06	410.61	-4.77	-60.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030882544	0	47	-1.0	-61.63	417.53	-6.00	-67.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CO)O1	REAL300030882545	0	44	-1.0	-57.52	389.90	-8.13	-65.65
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(O)C2CC2)O1	REAL300030882546	0	48	-1.0	-56.55	425.47	-6.59	-63.14
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C(=O)OC)O1	REAL300030882547	0	46	-1.0	-57.32	413.88	-4.81	-62.13
CCC=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882548	0	47	-1.0	-55.40	417.12	-3.40	-58.80
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2C)O1	REAL300030882549	0	48	-1.0	-55.80	413.54	-5.10	-60.90
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2COC(C)C2)O1	REAL300030882550	0	48	-1.0	-56.61	417.05	-5.46	-62.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(CC)CCC2)O1	REAL300030882551	0	50	-1.0	-54.51	414.94	-2.94	-57.45
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)[NH+](C)C)O1	REAL300030882552	0	52	0.0	-78.03	431.70	-3.45	-81.48
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)N(C)C)O1	REAL300030882552	1	51	-1.0	-55.13	429.86	-5.80	-60.93
C#CCOCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882553	0	46	-1.0	-58.29	422.55	-4.99	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(CCO)CC2)O1	REAL300030882554	0	48	-1.0	-56.87	417.59	-6.94	-63.81
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(C#N)CC2)O1	REAL300030882555	0	45	-1.0	-62.35	411.86	-3.76	-66.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)COC)O1	REAL300030882556	0	47	-1.0	-56.41	412.15	-5.73	-62.14
C=C(CC)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882557	0	47	-1.0	-55.34	417.46	-3.61	-58.95
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C)O1	REAL300030882558	0	43	-1.0	-55.29	378.00	-5.03	-60.32
CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882559	0	49	-1.0	-55.44	426.05	-3.26	-58.70
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCCO2)O1	REAL300030882560	0	48	-1.0	-56.17	418.46	-5.28	-61.45
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882561	0	41	-1.0	-57.08	372.66	-8.90	-65.98
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882562	0	46	-1.0	-55.36	404.55	-4.04	-59.40
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)C)O1	REAL300030882563	0	49	-1.0	-55.22	422.11	-3.53	-58.75
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)CO)O1	REAL300030882564	0	47	-1.0	-56.57	411.02	-7.36	-63.93
CCCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882565	0	52	-1.0	-55.54	447.55	-2.48	-58.02
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)O)O1	REAL300030882566	0	44	-1.0	-56.88	393.77	-8.13	-65.01
CCOCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882567	0	50	-1.0	-57.02	438.58	-4.77	-61.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)CC)O1	REAL300030882568	0	49	-1.0	-54.61	402.02	-3.96	-58.57
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCCC2)O1	REAL300030882569	0	50	-1.0	-55.41	426.87	-2.92	-58.33
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(=O)NC)O1	REAL300030882570	0	47	-1.0	-62.82	421.16	-7.29	-70.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCOC2)O1	REAL300030882571	0	48	-1.0	-56.46	412.96	-5.45	-61.91
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882572	0	45	-1.0	-56.58	397.14	-6.12	-62.70
C=CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882573	0	47	-1.0	-55.35	414.20	-3.57	-58.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2(C)C)O1	REAL300030882574	0	50	-1.0	-55.06	426.07	-3.00	-58.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C2CCC2)O1	REAL300030882575	0	50	-1.0	-55.02	428.34	-2.88	-57.90
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(F)CCC2)O1	REAL300030882576	0	47	-1.0	-56.09	415.61	-3.45	-59.54
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCNC(C)=O)O1	REAL300030882577	0	47	-1.0	-62.37	422.36	-7.24	-69.61
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCC2)O1	REAL300030882578	0	47	-1.0	-55.24	409.79	-3.52	-58.76
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)(C)C)O1	REAL300030882579	0	52	-1.0	-55.11	438.28	-3.15	-58.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCC#N)O1	REAL300030882580	0	47	-1.0	-62.40	425.38	-3.52	-65.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](CO)C(C)C)O1	REAL300030882581	0	50	-1.0	-56.26	429.47	-6.72	-62.98
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030882582	0	44	-1.0	-57.52	389.90	-8.13	-65.65
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](CC)CO)O1	REAL300030882583	0	47	-1.0	-56.12	408.80	-7.46	-63.58
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](CC)CO)O1	REAL300030882584	0	47	-1.0	-56.46	411.07	-7.36	-63.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030882585	0	44	-1.0	-58.50	393.94	-8.12	-66.62
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030882586	0	44	-1.0	-56.54	393.81	-8.13	-64.67
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C2CCC2)O1	REAL300030882587	0	50	-1.0	-55.10	424.88	-3.05	-58.15
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(CC)CC2)O1	REAL300030882588	0	47	-1.0	-54.88	406.16	-3.59	-58.47
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C)(F)C2)O1	REAL300030882589	0	47	-1.0	-56.66	415.37	-3.64	-60.30
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC2(C)CC2)O1	REAL300030882590	0	50	-1.0	-55.27	431.01	-2.93	-58.20
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)[C@H](C)CO)O1	REAL300030882591	0	50	-1.0	-55.65	420.53	-5.35	-61.00
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882592	0	39	-1.0	-56.91	367.32	-5.10	-62.01
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(=O)N(C)C)O1	REAL300030882593	0	47	-1.0	-61.63	417.53	-6.00	-67.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCC2C)O1	REAL300030882594	0	50	-1.0	-54.88	426.18	-2.97	-57.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC=C(C)C)O1	REAL300030882595	0	50	-1.0	-55.75	434.84	-2.84	-58.59
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C2CC2)O1	REAL300030882596	0	48	-1.0	-55.56	426.63	-2.51	-58.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)OC)O1	REAL300030882597	0	41	-1.0	-56.36	371.25	-4.53	-60.89
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882598	0	42	-1.0	-57.56	378.00	-4.49	-62.05
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCCO2)O1	REAL300030882599	0	45	-1.0	-56.30	394.15	-3.29	-59.59
CCCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882600	0	49	-1.0	-55.24	422.42	-3.32	-58.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2CC)O1	REAL300030882601	0	47	-1.0	-55.30	415.74	-3.32	-58.62
CCCN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882602	0	50	-1.0	-54.64	427.89	-1.60	-56.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC(O)C2)O1	REAL300030882603	0	48	-1.0	-56.14	414.54	-6.09	-62.23
CC#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882604	0	45	-1.0	-54.94	408.82	-2.20	-57.14
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCOC)O1	REAL300030882605	0	50	-1.0	-55.48	430.46	-3.64	-59.12
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC=C(C)C2)O1	REAL300030882606	0	48	-1.0	-54.35	413.98	-2.10	-56.45
CCON(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882607	0	50	-1.0	-55.43	428.80	-2.31	-57.74
CCC1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882608	0	34	-1.0	-57.80	318.26	-7.66	-65.46
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NN(C)C(=O)OC)O1	REAL300030882609	0	45	-1.0	-56.19	407.01	-5.88	-62.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C(C)C)O1	REAL300030882610	0	52	-1.0	-54.45	418.06	-3.41	-57.86
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=COC=N2)O1	REAL300030882611	0	43	-1.0	-61.78	396.88	-7.98	-69.76
C=CCC(CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882612	0	48	-1.0	-56.41	422.11	-6.93	-63.34
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882613	0	45	-1.0	-56.58	397.14	-6.12	-62.70
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030882614	0	47	-1.0	-55.21	414.20	-3.50	-58.71
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)(C)O)O1	REAL300030882615	0	50	-1.0	-57.37	431.42	-6.84	-64.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(CO)C2)O1	REAL300030882616	0	48	-1.0	-57.42	421.38	-6.37	-63.79
CCOCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882617	0	50	-1.0	-56.39	434.01	-4.76	-61.15
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)CO)O1	REAL300030882618	0	47	-1.0	-57.33	413.28	-7.43	-64.76
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C(=O)OC)O1	REAL300030882619	0	46	-1.0	-59.02	411.59	-4.91	-63.93
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCSC2)O1	REAL300030882620	0	45	-1.0	-57.20	402.34	-3.97	-61.17
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC=CC2)O1	REAL300030882621	0	45	-1.0	-55.22	398.27	-3.68	-58.90
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(CC)C2)O1	REAL300030882622	0	50	-1.0	-54.96	427.38	-2.17	-57.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C2CCC2)O1	REAL300030882623	0	50	-1.0	-54.83	419.82	-1.92	-56.75
CCOCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882624	0	50	-1.0	-54.34	431.03	-3.58	-57.92
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030882625	0	47	-1.0	-55.52	405.11	-6.19	-61.71
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCCO)O1	REAL300030882626	0	50	-1.0	-57.93	437.46	-6.59	-64.52
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882627	0	44	-1.0	-55.30	389.25	-4.22	-59.52
CCOC(=O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882628	0	46	-1.0	-59.28	416.82	-4.53	-63.81
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(O)CCC2)O1	REAL300030882629	0	48	-1.0	-56.47	418.19	-6.60	-63.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030882630	0	44	-1.0	-60.30	394.96	-8.75	-69.05
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=CC=NO2)O1	REAL300030882631	0	43	-1.0	-60.23	396.42	-5.01	-65.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCOC2)O1	REAL300030882632	0	48	-1.0	-56.46	412.96	-5.45	-61.91
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(CO)CC2)O1	REAL300030882633	0	48	-1.0	-56.70	424.28	-6.83	-63.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(CC)CC2)O1	REAL300030882634	0	50	-1.0	-55.11	432.80	-2.85	-57.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](CC)C(N)=O)O1	REAL300030882635	0	47	-1.0	-64.01	417.44	-7.98	-71.99
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)CC2C)O1	REAL300030882636	0	50	-1.0	-54.74	422.96	-2.01	-56.75
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(CC)CC)O1	REAL300030882637	0	52	-1.0	-55.24	434.58	-2.97	-58.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)COC)O1	REAL300030882638	0	50	-1.0	-56.08	433.28	-4.96	-61.04
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(F)F)O1	REAL300030882639	0	43	-1.0	-57.86	395.20	-4.62	-62.48
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)[N-]CC(C)(F)F)O1	REAL300030882639	1	42	-2.0	-98.64	393.47	-5.00	-103.64
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)CO)O1	REAL300030882640	0	50	-1.0	-57.06	428.40	-6.66	-63.72
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCO)O1	REAL300030882641	0	47	-1.0	-57.99	415.96	-7.37	-65.36
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030882642	0	49	-1.0	-55.18	419.05	-3.46	-58.64
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)O)O1	REAL300030882643	0	47	-1.0	-56.65	414.89	-7.33	-63.98
CCCC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882644	0	50	-1.0	-56.81	436.04	-6.53	-63.34
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(C)F)O1	REAL300030882645	0	46	-1.0	-57.83	410.40	-3.97	-61.80
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030882646	0	47	-1.0	-57.83	412.11	-6.23	-64.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(C#N)C2)O1	REAL300030882647	0	45	-1.0	-64.80	410.79	-3.55	-68.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(O)CC)O1	REAL300030882648	0	47	-1.0	-56.76	414.67	-7.31	-64.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC#N)O1	REAL300030882649	0	44	-1.0	-62.99	400.76	-4.43	-67.42
C=CC(COC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882650	0	48	-1.0	-56.27	426.73	-5.26	-61.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=CC2CC2)O1	REAL300030882651	0	48	-1.0	-55.52	428.03	-2.59	-58.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H]2CCCO2)O1	REAL300030882652	0	48	-1.0	-58.07	418.41	-5.31	-63.38
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCC2CC2)O1	REAL300030882653	0	50	-1.0	-55.21	433.75	-1.35	-56.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)CCCO)O1	REAL300030882654	0	50	-1.0	-57.89	432.95	-5.43	-63.32
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCOC2)O1	REAL300030882655	0	48	-1.0	-56.94	417.01	-5.47	-62.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C2CC2)O1	REAL300030882656	0	50	-1.0	-55.18	431.07	-2.69	-57.87
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)C(C)C)O1	REAL300030882657	0	52	-1.0	-55.20	434.75	-2.93	-58.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2(C)C)O1	REAL300030882658	0	50	-1.0	-55.23	433.24	-2.91	-58.14
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@@H](OC)C2)O1	REAL300030882659	0	48	-1.0	-56.90	422.45	-5.31	-62.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H]2C[C@H]2CC)O1	REAL300030882660	0	50	-1.0	-55.33	435.80	-2.58	-57.91
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2COC[C@H]2O)O1	REAL300030882661	0	46	-1.0	-59.09	407.16	-9.57	-68.66
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030882662	0	45	-1.0	-60.10	402.03	-7.19	-67.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030882663	0	48	-1.0	-55.93	411.39	-6.21	-62.14
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2COC)O1	REAL300030882664	0	48	-1.0	-58.42	418.43	-4.38	-62.80
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882665	0	42	-1.0	-56.87	388.83	-4.29	-61.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=C(C)C)O1	REAL300030882666	0	47	-1.0	-55.36	413.73	-3.60	-58.96
C=CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882667	0	50	-1.0	-55.89	438.86	-2.70	-58.59
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=CC=CN2)O1	REAL300030882668	0	45	-1.0	-57.25	406.20	-4.81	-62.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@@](C)(O)C2)O1	REAL300030882669	0	48	-1.0	-56.92	420.02	-7.10	-64.02
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CCC[C@H]2O)O1	REAL300030882670	0	48	-1.0	-57.72	415.30	-6.95	-64.67
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(CF)CCC2)O1	REAL300030882671	0	47	-1.0	-54.58	403.69	-3.65	-58.23
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C(C)C)O1	REAL300030882672	0	50	-1.0	-55.22	434.80	-2.78	-58.00
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(C)(F)C2)O1	REAL300030882673	0	47	-1.0	-56.03	413.46	-2.83	-58.86
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC=C(F)C2)O1	REAL300030882674	0	45	-1.0	-55.97	399.13	-2.64	-58.61
C=CCN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882675	0	48	-1.0	-54.58	417.12	-1.89	-56.47
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2(CO)CC2)O1	REAL300030882676	0	48	-1.0	-58.69	415.79	-5.98	-64.67
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC(C)O)O1	REAL300030882677	0	50	-1.0	-57.19	436.35	-6.54	-63.73
C=CCC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882678	0	50	-1.0	-55.33	428.82	-2.88	-58.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C2CCC2)O1	REAL300030882679	0	50	-1.0	-55.01	428.31	-2.91	-57.92
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882680	0	42	-1.0	-56.61	383.74	-4.55	-61.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2C(C)C)O1	REAL300030882681	0	50	-1.0	-56.32	420.68	-2.42	-58.74
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(CC)C2)O1	REAL300030882682	0	50	-1.0	-55.57	428.55	-2.56	-58.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2CC)O1	REAL300030882683	0	47	-1.0	-56.44	408.57	-2.88	-59.32
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCOC)O1	REAL300030882684	0	50	-1.0	-57.37	438.22	-4.97	-62.34
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC(C)C)O1	REAL300030882685	0	52	-1.0	-55.44	443.61	-2.74	-58.18
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CCOC)O1	REAL300030882686	0	50	-1.0	-56.13	434.59	-5.03	-61.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC(O)CC)O1	REAL300030882687	0	50	-1.0	-57.29	435.62	-6.51	-63.80
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030882688	0	47	-1.0	-54.95	398.20	-3.87	-58.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC=CCC2)O1	REAL300030882689	0	48	-1.0	-55.18	411.98	-3.20	-58.38
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882690	0	44	-1.0	-55.46	386.38	-4.49	-59.95
C=CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882691	0	47	-1.0	-55.25	413.17	-2.43	-57.68
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CCC3C2)O1	REAL300030882692	0	48	-1.0	-54.99	411.31	-2.29	-57.28
CCNC(=O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882693	0	47	-1.0	-61.54	420.60	-7.09	-68.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2C=CCC2)O1	REAL300030882694	0	45	-1.0	-55.89	397.62	-3.77	-59.66
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=CCO)O1	REAL300030882695	0	45	-1.0	-57.73	407.13	-7.53	-65.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCN(C)OC)O1	REAL300030882696	0	49	-1.0	-57.42	430.79	-6.44	-63.86
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(CC)C(C)CC)O1	REAL300030882697	0	52	-1.0	-54.35	422.29	-1.93	-56.28
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCSC)O1	REAL300030882698	0	44	-1.0	-56.70	406.28	-4.36	-61.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030882699	0	45	-1.0	-55.33	391.96	-3.93	-59.26
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(CC)C2CC2)O1	REAL300030882700	0	50	-1.0	-54.63	425.98	-2.62	-57.25
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C2CC2)C2CC2)O1	REAL300030882701	0	48	-1.0	-54.47	410.08	-1.86	-56.33
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2=CCCC2)O1	REAL300030882702	0	48	-1.0	-55.67	420.55	-2.92	-58.59
C=C(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882703	0	47	-1.0	-55.35	412.07	-2.47	-57.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C)(C)C2)O1	REAL300030882704	0	50	-1.0	-54.87	421.77	-2.92	-57.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2(C)C)O1	REAL300030882705	0	50	-1.0	-54.63	423.02	-3.06	-57.69
C=C[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882706	0	45	-1.0	-56.42	403.52	-7.68	-64.10
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CC2(C)C3)O1	REAL300030882707	0	48	-1.0	-55.71	411.78	-2.28	-57.99
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030882708	0	47	-1.0	-57.35	414.85	-7.33	-64.68
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(CO)C2)O1	REAL300030882709	0	48	-1.0	-58.10	421.37	-7.01	-65.11
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@H](O)[C@@H](O)C2)O1	REAL300030882710	0	46	-1.0	-58.39	408.16	-10.23	-68.62
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2CCNC2=O)O1	REAL300030882711	0	45	-1.0	-60.91	397.67	-7.91	-68.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCOC(C)C)O1	REAL300030882712	0	50	-1.0	-56.12	437.04	-4.77	-60.89
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@H](OC)C2)O1	REAL300030882713	0	48	-1.0	-56.68	422.20	-5.29	-61.97
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882714	0	44	-1.0	-55.36	394.34	-4.09	-59.45
CCON(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882715	0	47	-1.0	-55.90	413.68	-2.75	-58.65
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882716	0	44	-1.0	-55.36	394.34	-4.09	-59.45
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC3(CC3)C2)O1	REAL300030882717	0	48	-1.0	-55.15	421.62	-2.84	-57.99
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2COC[C@@H]2O)O1	REAL300030882718	0	46	-1.0	-58.55	406.14	-9.23	-67.78
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC(O)C2)O1	REAL300030882719	0	48	-1.0	-58.17	421.15	-6.93	-65.10
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H]2C[C@@H](O)C2)O1	REAL300030882720	0	48	-1.0	-57.41	421.17	-6.94	-64.35
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@@H](CO)C2)O1	REAL300030882721	0	48	-1.0	-57.46	421.55	-6.94	-64.40
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCOC2)O1	REAL300030882722	0	48	-1.0	-56.94	417.01	-5.47	-62.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2CCC[C@H]2O)O1	REAL300030882723	0	48	-1.0	-56.63	414.61	-6.65	-63.28
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)[C@H](C)COC)O1	REAL300030882724	0	50	-1.0	-54.99	427.36	-3.80	-58.79
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3C=CC2C3)O1	REAL300030882725	0	46	-1.0	-56.24	402.59	-2.38	-58.62
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=CC2CO)O1	REAL300030882726	0	46	-1.0	-57.08	404.89	-6.05	-63.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)COC)O1	REAL300030882727	0	47	-1.0	-56.41	412.15	-5.73	-62.14
C#CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030882728	0	43	-1.0	-56.70	395.19	-3.68	-60.38
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC23CCC3)O1	REAL300030882729	0	48	-1.0	-56.84	417.96	-2.60	-59.44
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC(C)C2)O1	REAL300030882730	0	50	-1.0	-55.01	426.26	-3.05	-58.06
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@]23C[C@H]2COC3)O1	REAL300030882731	0	46	-1.0	-56.54	402.92	-5.83	-62.37
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCCF)O1	REAL300030882732	0	46	-1.0	-56.71	406.95	-2.85	-59.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2COCC2C)O1	REAL300030882733	0	48	-1.0	-56.29	412.17	-5.35	-61.64
C#CCN(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882734	0	48	-1.0	-54.29	421.35	-1.96	-56.25
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@H](CO)C2)O1	REAL300030882735	0	48	-1.0	-57.40	421.17	-6.95	-64.35
C#CC1(CNS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030882736	0	46	-1.0	-57.64	418.28	-2.91	-60.55
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2CO)O1	REAL300030882737	0	45	-1.0	-56.80	397.40	-6.78	-63.58
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030882738	0	45	-1.0	-57.22	400.32	-7.61	-64.83
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC2(C)CC)O1	REAL300030882739	0	50	-1.0	-54.92	430.08	-2.85	-57.77
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2COCCC2C)O1	REAL300030882740	0	48	-1.0	-56.25	402.14	-4.76	-61.01
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CCC2)O1	REAL300030882741	0	50	-1.0	-55.57	430.00	-1.67	-57.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(O)CC)O1	REAL300030882742	0	50	-1.0	-55.71	426.14	-6.29	-62.00
C#CCN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882743	0	46	-1.0	-55.64	416.34	-5.44	-61.08
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@@H]3C[C@]3(C)C2)O1	REAL300030882744	0	48	-1.0	-54.63	418.27	-2.07	-56.70
C#CC1(O)CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882745	0	44	-1.0	-56.57	407.97	-6.62	-63.19
C#CC1CCCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882746	0	46	-1.0	-57.63	410.40	-2.26	-59.89
C=CC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882747	0	47	-1.0	-54.76	395.97	-3.77	-58.53
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C(C)(C)O)O1	REAL300030882748	0	50	-1.0	-56.36	424.67	-6.52	-62.88
C=C1CCN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882749	0	45	-1.0	-55.05	399.62	-3.03	-58.08
C=CCN(CCC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882750	0	50	-1.0	-54.43	435.06	-1.52	-55.95
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(C)(C)C)O1	REAL300030882751	0	52	-1.0	-54.79	431.01	-3.10	-57.89
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030882752	0	42	-1.0	-59.07	383.14	-7.00	-66.07
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOCCO2)O1	REAL300030882753	0	46	-1.0	-56.44	400.47	-4.60	-61.04
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030882754	0	48	-1.0	-56.52	418.21	-6.29	-62.81
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC23CC(C)(C2)C3)O1	REAL300030882755	0	48	-1.0	-54.98	414.13	-3.41	-58.39
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@H]3OCC[C@H]32)O1	REAL300030882756	0	46	-1.0	-59.55	401.00	-4.76	-64.31
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030882757	0	45	-1.0	-56.93	397.55	-6.85	-63.78
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2(O)CC2)O1	REAL300030882758	0	48	-1.0	-56.04	418.43	-4.98	-61.02
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(O)CO2)O1	REAL300030882759	0	46	-1.0	-58.29	409.59	-7.22	-65.51
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC(C)C2)O1	REAL300030882760	0	50	-1.0	-54.55	420.65	-3.10	-57.65
C=C1CON(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882761	0	43	-1.0	-57.19	391.25	-4.00	-61.19
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(O)CF)O1	REAL300030882762	0	44	-1.0	-59.30	400.36	-7.99	-67.29
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3(CC3)CO2)O1	REAL300030882763	0	46	-1.0	-56.97	409.94	-3.16	-60.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030882764	0	43	-1.0	-58.01	384.48	-4.88	-62.89
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)(CC)CC)O1	REAL300030882765	0	52	-1.0	-54.44	416.92	-3.23	-57.67
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(=O)N(C)O)O1	REAL300030882766	0	45	-1.0	-61.63	410.16	-8.50	-70.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC(F)C2)O1	REAL300030882767	0	47	-1.0	-56.70	416.35	-3.43	-60.13
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](CO)C(C)C)O1	REAL300030882768	0	50	-1.0	-56.25	428.04	-6.79	-63.04
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030882769	0	45	-1.0	-55.96	394.18	-2.88	-58.84
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CC[C@H]2OC)O1	REAL300030882770	0	48	-1.0	-57.53	422.72	-5.26	-62.79
C=C1COCC1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882771	0	46	-1.0	-56.64	410.26	-5.72	-62.36
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@@H](C)[C@@H](F)C2)O1	REAL300030882772	0	47	-1.0	-55.39	411.46	-2.82	-58.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCNC2=O)O1	REAL300030882773	0	45	-1.0	-60.92	397.66	-7.90	-68.82
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C(C)(C)C)O1	REAL300030882774	0	52	-1.0	-54.97	428.72	-3.19	-58.16
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)CC(C)C)O1	REAL300030882775	0	52	-1.0	-55.09	437.33	-2.91	-58.00
C#CC1CC(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882776	0	46	-1.0	-57.32	411.33	-3.01	-60.33
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(CC)CO)O1	REAL300030882777	0	50	-1.0	-56.74	428.97	-6.30	-63.04
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC23CC3)O1	REAL300030882778	0	48	-1.0	-55.37	410.44	-2.04	-57.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(C)COC2)O1	REAL300030882779	0	48	-1.0	-57.04	417.74	-5.65	-62.69
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(O)CO2)O1	REAL300030882780	0	46	-1.0	-57.36	405.26	-6.65	-64.01
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC(F)C2)O1	REAL300030882781	0	47	-1.0	-56.58	404.20	-3.64	-60.22
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C2(O)CC2)O1	REAL300030882782	0	48	-1.0	-56.53	421.62	-6.71	-63.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CC(C)C)O1	REAL300030882783	0	52	-1.0	-55.06	436.03	-2.92	-57.98
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(=O)N(C)C2)O1	REAL300030882784	0	45	-1.0	-58.94	404.86	-4.72	-63.66
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CC[C@@]2(C)O)O1	REAL300030882785	0	48	-1.0	-57.15	417.92	-6.83	-63.98
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](CC)COC)O1	REAL300030882786	0	50	-1.0	-56.13	431.01	-5.08	-61.21
C#CCN(CC=C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882787	0	46	-1.0	-56.42	419.81	-1.77	-58.19
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(OC)C2)O1	REAL300030882788	0	48	-1.0	-57.72	419.51	-4.48	-62.20
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](CC)COC)O1	REAL300030882789	0	50	-1.0	-56.05	433.32	-4.95	-61.00
C=CCC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)CC1	REAL300030882790	0	48	-1.0	-54.91	417.23	-3.10	-58.01
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](O)[C@@H]2C)O1	REAL300030882791	0	48	-1.0	-56.50	412.60	-6.06	-62.56
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(O)C(C)C)O1	REAL300030882792	0	50	-1.0	-56.41	431.56	-6.80	-63.21
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@@H](O)[C@H](O)C2)O1	REAL300030882793	0	46	-1.0	-58.30	408.17	-10.24	-68.54
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(O)CCO2)O1	REAL300030882794	0	46	-1.0	-57.97	405.29	-6.66	-64.63
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(O)CC2C)O1	REAL300030882795	0	48	-1.0	-55.93	411.39	-6.21	-62.14
C=C1CC(N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(CC)O2)C1	REAL300030882796	0	48	-1.0	-54.92	416.69	-2.16	-57.08
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C[C@@H](C)[C@H](O)C2)O1	REAL300030882797	0	48	-1.0	-56.52	418.21	-6.29	-62.81
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030882798	0	47	-1.0	-55.07	402.19	-2.62	-57.69
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(O)CC)O1	REAL300030882799	0	50	-1.0	-56.56	428.57	-6.64	-63.20
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2C3CCC23)O1	REAL300030882800	0	48	-1.0	-55.64	417.09	-2.76	-58.40
CCCCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882801	0	52	-1.0	-55.32	443.92	-2.54	-57.86
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(O)CC)O1	REAL300030882802	0	50	-1.0	-56.21	428.71	-5.36	-61.57
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=CC2(C)C)O1	REAL300030882803	0	48	-1.0	-55.07	412.27	-2.27	-57.34
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882804	0	47	-1.0	-55.08	402.20	-2.63	-57.71
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882805	0	47	-1.0	-55.08	402.20	-2.63	-57.71
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H]2C[C@@H](CF)C2)O1	REAL300030882806	0	47	-1.0	-56.79	416.63	-3.45	-60.24
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)[C@H](C)OC)O1	REAL300030882807	0	50	-1.0	-56.06	431.19	-4.90	-60.96
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2C(C)CC2CO)O1	REAL300030882808	0	48	-1.0	-56.76	416.92	-6.18	-62.94
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)[C@@H](C)OC)O1	REAL300030882809	0	50	-1.0	-55.45	428.48	-4.97	-60.42
CC#CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(CC)O1	REAL300030882810	0	48	-1.0	-56.18	429.02	-2.67	-58.85
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C#N)C2)O1	REAL300030882811	0	45	-1.0	-60.50	409.25	-3.91	-64.41
CCC1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030882812	0	45	-1.0	-57.17	396.15	-6.24	-63.41
COCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882813	0	47	-1.0	-56.51	415.73	-5.88	-62.39
CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882814	0	49	-1.0	-55.60	421.74	-3.49	-59.09
COCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882815	0	50	-1.0	-57.30	437.54	-5.13	-62.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[NH+](C)C)O1	REAL300030882816	0	52	0.0	-81.82	440.32	-3.69	-85.51
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCN(C)C)O1	REAL300030882816	1	51	-1.0	-55.93	437.81	-6.15	-62.08
CC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882817	0	49	-1.0	-55.62	423.41	-3.52	-59.14
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCCC2)O1	REAL300030882818	0	50	-1.0	-55.25	425.49	-2.99	-58.24
CCC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882819	0	52	-1.0	-55.13	434.95	-2.73	-57.86
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C(C)C)O1	REAL300030882820	0	52	-1.0	-55.31	436.33	-3.07	-58.38
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CC2)O1	REAL300030882821	0	47	-1.0	-55.80	413.84	-3.41	-59.21
CCOCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882822	0	50	-1.0	-56.46	437.59	-4.92	-61.38
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)C#N)O1	REAL300030882823	0	47	-1.0	-60.76	422.72	-3.86	-64.62
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)O)O1	REAL300030882824	0	50	-1.0	-57.13	432.21	-6.80	-63.93
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C)O1	REAL300030882825	0	43	-1.0	-55.73	380.29	-3.98	-59.71
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCC2)O1	REAL300030882826	0	47	-1.0	-55.83	406.57	-2.87	-58.70
CCCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882827	0	52	-1.0	-55.12	442.68	-1.60	-56.72
CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882828	0	49	-1.0	-55.15	420.85	-2.24	-57.39
COCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882829	0	50	-1.0	-54.85	429.99	-3.94	-58.79
CCN(CCO)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882830	0	50	-1.0	-56.16	429.03	-5.43	-61.59
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)C)O1	REAL300030882831	0	49	-1.0	-55.15	417.83	-2.57	-57.72
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(C)C2)O1	REAL300030882832	0	50	-1.0	-56.53	432.10	-2.57	-59.10
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(C)C2)O1	REAL300030882833	0	50	-1.0	-55.42	427.82	-2.27	-57.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CC2)O1	REAL300030882834	0	47	-1.0	-55.25	408.50	-2.53	-57.78
C#CCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882835	0	48	-1.0	-55.03	428.99	-1.64	-56.67
CC(O)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882836	0	50	-1.0	-55.28	428.90	-5.58	-60.86
CC(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882837	0	52	-1.0	-55.01	435.19	-1.95	-56.96
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](O)C2)O1	REAL300030882838	0	48	-1.0	-57.61	418.48	-6.28	-63.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC=CCC2)O1	REAL300030882839	0	48	-1.0	-55.53	413.64	-2.10	-57.63
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882840	0	49	-1.0	-55.18	421.18	-2.38	-57.56
CCN(C1CC1)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882841	0	50	-1.0	-54.98	425.28	-1.85	-56.83
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC(N)=O)O1	REAL300030882842	0	47	-1.0	-59.76	415.88	-6.79	-66.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](O)C2)O1	REAL300030882843	0	48	-1.0	-57.72	418.47	-6.27	-63.99
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCSC2)O1	REAL300030882844	0	45	-1.0	-56.10	406.68	-3.17	-59.27
C#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882845	0	45	-1.0	-55.33	407.82	-2.55	-57.88
CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882846	0	46	-1.0	-55.25	399.68	-3.14	-58.39
CCN(C(C)C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882847	0	52	-1.0	-54.86	431.63	-1.98	-56.84
C=CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882848	0	47	-1.0	-55.12	413.21	-2.56	-57.68
CCCN(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882849	0	52	-1.0	-54.98	442.35	-1.49	-56.47
CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882850	0	49	-1.0	-55.18	421.18	-2.38	-57.56
CC(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882851	0	52	-1.0	-55.01	435.19	-1.95	-56.96
CCC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882852	0	52	-1.0	-55.20	439.19	-1.66	-56.86
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882853	0	50	-1.0	-55.02	433.72	-1.50	-56.52
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@@H](F)C2)O1	REAL300030882854	0	47	-1.0	-56.10	413.65	-2.82	-58.92
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC[C@H](F)C2)O1	REAL300030882855	0	47	-1.0	-57.91	413.66	-2.82	-60.73
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CC2CC2)O1	REAL300030882856	0	50	-1.0	-55.02	433.72	-1.50	-56.52
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCO)O1	REAL300030882857	0	47	-1.0	-55.77	407.75	-6.35	-62.12
COC1CN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030882858	0	48	-1.0	-56.03	424.21	-4.72	-60.75
C#CC(C)N(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882859	0	48	-1.0	-54.91	426.10	-2.09	-57.00
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)O1	REAL300030882860	0	45	-1.0	-61.05	411.29	-3.41	-64.46
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)CCF)O1	REAL300030882861	0	46	-1.0	-56.66	406.27	-3.01	-59.67
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C2CCC2)O1	REAL300030882862	0	50	-1.0	-55.13	423.37	-2.06	-57.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCOC2)O1	REAL300030882863	0	45	-1.0	-56.49	398.07	-5.89	-62.38
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCOC2)O1	REAL300030882864	0	48	-1.0	-57.38	412.28	-4.81	-62.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(CO)C2)O1	REAL300030882865	0	48	-1.0	-59.06	422.94	-6.50	-65.56
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)[C@H](C)CO)O1	REAL300030882866	0	50	-1.0	-56.09	425.95	-5.48	-61.57
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)C2C)O1	REAL300030882867	0	50	-1.0	-56.45	427.82	-2.58	-59.03
COC(=O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882868	0	46	-1.0	-59.74	415.78	-4.85	-64.59
COC(C)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882869	0	50	-1.0	-58.05	436.13	-5.17	-63.22
C=CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882870	0	47	-1.0	-55.54	411.62	-3.89	-59.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC2CC2)O1	REAL300030882871	0	50	-1.0	-55.74	435.48	-2.65	-58.39
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCC#N)O1	REAL300030882872	0	47	-1.0	-62.45	424.73	-3.70	-66.15
C#CC(CC)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882873	0	48	-1.0	-55.00	428.24	-3.03	-58.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)C2CC2)O1	REAL300030882874	0	50	-1.0	-55.23	426.66	-2.97	-58.20
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCC#N)O1	REAL300030882875	0	44	-1.0	-62.09	403.22	-4.47	-66.56
COC[C@@H](C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882876	0	50	-1.0	-55.97	430.69	-5.22	-61.19
CC[C@H](O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882877	0	50	-1.0	-57.04	435.36	-6.71	-63.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCF)O1	REAL300030882878	0	46	-1.0	-57.31	410.46	-4.07	-61.38
C#CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882879	0	48	-1.0	-57.68	431.15	-2.92	-60.60
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)C2CC2)O1	REAL300030882880	0	50	-1.0	-55.53	428.65	-2.97	-58.50
C=C(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882881	0	50	-1.0	-55.84	438.03	-3.00	-58.84
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC(C)C2)O1	REAL300030882882	0	50	-1.0	-55.65	430.90	-3.03	-58.68
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C2CC2)O1	REAL300030882883	0	50	-1.0	-55.25	426.67	-2.97	-58.22
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CO)O1	REAL300030882884	0	47	-1.0	-57.83	410.72	-7.53	-65.36
CCC=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882885	0	50	-1.0	-55.64	437.94	-2.80	-58.44
COCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882886	0	50	-1.0	-56.68	432.98	-5.12	-61.80
C=C(CC)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882887	0	50	-1.0	-55.70	438.28	-3.01	-58.71
CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882888	0	46	-1.0	-55.53	398.82	-4.42	-59.95
CCCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882889	0	52	-1.0	-55.77	446.87	-2.65	-58.42
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCO)O1	REAL300030882890	0	44	-1.0	-57.35	393.48	-8.30	-65.65
CCCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882891	0	49	-1.0	-55.68	425.37	-3.43	-59.11
CC(C)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882892	0	52	-1.0	-55.58	442.94	-2.91	-58.49
CCC(CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882893	0	50	-1.0	-56.80	431.83	-6.75	-63.55
CC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882894	0	47	-1.0	-57.17	414.60	-7.53	-64.70
CCC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882895	0	52	-1.0	-54.93	422.84	-3.37	-58.30
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882896	0	48	-1.0	-56.91	417.96	-5.52	-62.43
C=CCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882897	0	50	-1.0	-55.72	435.02	-2.97	-58.69
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2CCC2)O1	REAL300030882898	0	50	-1.0	-55.54	430.61	-2.91	-58.45
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)CO)O1	REAL300030882899	0	47	-1.0	-57.81	410.72	-7.53	-65.34
CC[C@@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882900	0	50	-1.0	-56.34	429.62	-6.85	-63.19
CC[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882901	0	50	-1.0	-56.81	431.83	-6.75	-63.56
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@@H](C)O)O1	REAL300030882902	0	47	-1.0	-57.23	414.72	-7.52	-64.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC[C@H](C)O)O1	REAL300030882903	0	47	-1.0	-57.16	414.59	-7.54	-64.70
CCC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030882904	0	50	-1.0	-55.14	426.98	-2.98	-58.12
C#CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882905	0	42	-1.0	-57.20	388.14	-4.49	-61.69
CON(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882906	0	44	-1.0	-56.71	392.07	-3.91	-60.62
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCO2)O1	REAL300030882907	0	45	-1.0	-57.91	398.82	-3.88	-61.79
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCCCO2)O1	REAL300030882908	0	48	-1.0	-56.64	414.97	-2.68	-59.32
CCCC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882909	0	52	-1.0	-55.53	443.24	-2.71	-58.24
CC[C@@H]1C[C@H]1NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882910	0	50	-1.0	-55.64	436.56	-2.72	-58.36
CC#CCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882911	0	48	-1.0	-55.27	429.64	-1.59	-56.86
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(N)(=O)=O)O1	REAL300030882912	0	37	-1.0	-57.82	339.23	-7.07	-64.89
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCOC2)O1	REAL300030882913	0	48	-1.0	-56.91	417.96	-5.52	-62.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC2(C)CC2)O1	REAL300030882914	0	50	-1.0	-55.50	435.02	-2.90	-58.40
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)CO)O1	REAL300030882915	0	50	-1.0	-57.62	434.10	-6.82	-64.44
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CC=CC2)O1	REAL300030882916	0	48	-1.0	-55.54	419.08	-3.07	-58.61
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C(C)CO)O1	REAL300030882917	0	50	-1.0	-55.87	425.93	-5.58	-61.45
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2CCC2)O1	REAL300030882918	0	47	-1.0	-55.57	410.08	-3.62	-59.19
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H](C)C(N)=O)O1	REAL300030882919	0	47	-1.0	-60.57	415.79	-8.15	-68.72
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCCCCO)O1	REAL300030882920	0	50	-1.0	-58.33	436.79	-6.77	-65.10
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC(C)(C)C)O1	REAL300030882921	0	52	-1.0	-55.39	439.87	-2.86	-58.25
CC(O)CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882922	0	50	-1.0	-57.41	435.68	-6.73	-64.14
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N(C)C[C@@H](C)O)O1	REAL300030882923	0	50	-1.0	-58.18	432.93	-5.62	-63.80
CCC(O)CNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882924	0	50	-1.0	-57.05	435.49	-6.70	-63.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC(C)CC#N)O1	REAL300030882925	0	47	-1.0	-63.34	421.58	-3.82	-67.16
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC(C)(O)C2)O1	REAL300030882926	0	48	-1.0	-60.42	422.85	-6.58	-67.00
C#CCCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882927	0	45	-1.0	-57.19	409.65	-3.68	-60.87
CC(C)=CCNS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882928	0	50	-1.0	-55.67	434.54	-3.00	-58.67
C#CC(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882929	0	45	-1.0	-56.92	404.56	-3.95	-60.87
CCC1CCN1S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882930	0	50	-1.0	-56.76	429.40	-2.27	-59.03
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CCC2)O1	REAL300030882931	0	50	-1.0	-55.29	419.02	-3.26	-58.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2(C)CC2)O1	REAL300030882932	0	47	-1.0	-55.73	407.20	-3.89	-59.62
C=CCCN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882933	0	50	-1.0	-55.57	433.99	-1.82	-57.39
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC2C=CCC2)O1	REAL300030882934	0	48	-1.0	-56.21	418.44	-3.17	-59.38
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC=CCO)O1	REAL300030882935	0	48	-1.0	-58.00	427.95	-6.92	-64.92
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NC23CC(C2)C3)O1	REAL300030882936	0	48	-1.0	-55.66	412.79	-3.32	-58.98
C=C(C)CN(C)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882937	0	50	-1.0	-54.69	430.08	-2.03	-56.72
C=C[C@H](CO)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882938	0	48	-1.0	-56.75	424.34	-7.07	-63.82
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)NCC[C@H](C)O)O1	REAL300030882939	0	50	-1.0	-57.60	435.67	-6.73	-64.33
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882940	0	47	-1.0	-55.65	415.15	-3.49	-59.14
CCON(CC)S(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882941	0	50	-1.0	-56.29	434.50	-2.14	-58.43
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2C[C@H]2C)O1	REAL300030882942	0	47	-1.0	-55.65	415.15	-3.49	-59.14
COC[C@H](C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882943	0	50	-1.0	-56.68	432.98	-5.12	-61.80
C#CC1(NS(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)CC1	REAL300030882944	0	46	-1.0	-56.99	416.01	-3.07	-60.06
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC2CO)O1	REAL300030882945	0	48	-1.0	-57.16	418.23	-6.19	-63.35
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CC[C@H]2O)O1	REAL300030882946	0	48	-1.0	-57.55	421.15	-7.02	-64.57
C=CC(C)(C)NS(=O)(=O)CCCCS(=O)(=O)[N-]C1=NN=C(C(C)C)O1	REAL300030882947	0	50	-1.0	-55.06	416.79	-3.17	-58.23
C=C1CCN(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030882948	0	48	-1.0	-55.38	420.45	-2.42	-57.80
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CNC(=O)C2)O1	REAL300030882949	0	45	-1.0	-59.36	403.96	-6.39	-65.75
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC(O)C2)O1	REAL300030882950	0	48	-1.0	-57.27	418.37	-6.25	-63.52
C=C1CON(S(=O)(=O)CCCCS(=O)(=O)[N-]C2=NN=C(C(C)C)O2)C1	REAL300030882951	0	46	-1.0	-57.51	412.07	-3.40	-60.91
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@H](C)CF)O1	REAL300030882952	0	46	-1.0	-58.29	405.30	-4.27	-62.56
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CC3CC2C3)O1	REAL300030882953	0	48	-1.0	-56.27	415.00	-2.28	-58.55
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@H]2C)O1	REAL300030882954	0	50	-1.0	-55.42	423.02	-2.02	-57.44
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882955	0	50	-1.0	-55.43	422.15	-1.98	-57.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N2CCC[C@@H]2C)O1	REAL300030882956	0	50	-1.0	-55.43	422.15	-1.98	-57.41
CC(C)C1=NN=C([N-]S(=O)(=O)CCCCS(=O)(=O)N[C@@H]2CCOC2)O1	REAL300030882957	0	48	-1.0	-57.49	416.97	-5.64	-63.13