CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1	REAL250004727578	1	35	0.0	-46.25	310.61	4.55	-41.70
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729535	0	36	0.0	-42.13	294.80	1.60	-40.53
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729535	1	36	0.0	-53.48	301.00	1.39	-52.09
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729666	0	36	0.0	-55.76	305.06	1.54	-54.22
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729679	0	39	0.0	-50.73	318.67	2.06	-48.67
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729679	1	39	0.0	-50.73	318.67	2.06	-48.67
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)[NH+](C)C	REAL250004740698	0	42	0.0	-42.54	328.21	4.30	-38.24
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740835	1	35	0.0	-46.04	312.53	5.13	-40.91
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740972	0	40	0.0	-43.20	323.13	4.58	-38.62
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004740972	1	40	0.0	-43.22	323.14	4.59	-38.63
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004741039	0	40	0.0	-57.86	333.36	4.55	-53.31
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004757638	0	39	0.0	-55.80	310.68	3.04	-52.76
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004757643	0	45	0.0	-51.77	334.45	3.92	-47.85
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN21	REAL250004757646	0	37	0.0	-54.45	315.04	4.65	-49.80
CC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004757670	0	39	0.0	-64.71	328.04	3.23	-61.48
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757671	0	42	0.0	-40.62	318.11	3.72	-36.90
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757671	1	42	0.0	-50.45	324.34	3.55	-46.90
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757674	0	45	0.0	-40.43	339.62	4.47	-35.96
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757674	1	45	0.0	-50.37	345.83	4.32	-46.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004802484	1	44	0.0	-39.59	332.29	2.42	-37.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004802484	1	44	0.0	-39.82	333.67	2.40	-37.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004802665	0	41	0.0	-41.56	320.12	2.27	-39.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004802665	1	41	0.0	-41.52	320.12	2.27	-39.25
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004802829	0	41	0.0	-56.18	330.31	2.17	-54.01
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004802844	0	41	0.0	-64.00	347.71	2.40	-61.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004802845	0	44	0.0	-41.92	338.29	2.87	-39.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004802845	1	44	0.0	-41.92	338.29	2.87	-39.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004806833	0	40	0.0	-71.61	339.62	4.75	-66.86
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004806948	0	40	0.0	-52.33	310.02	2.98	-49.35
C=CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004806984	0	34	0.0	-64.79	303.62	2.28	-62.51
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004806985	0	43	0.0	-41.81	332.62	4.18	-37.63
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004806985	1	43	0.0	-41.81	332.62	4.18	-37.63
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004806986	0	37	0.0	-50.63	299.92	2.59	-48.04
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004806986	1	37	0.0	-50.63	299.92	2.59	-48.04
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004806989	0	40	0.0	-50.55	321.41	3.35	-47.20
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004806989	1	40	0.0	-50.55	321.41	3.35	-47.20
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004806990	0	41	0.0	-39.59	319.99	3.83	-35.76
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004806990	1	41	0.0	-39.59	319.99	3.83	-35.76
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)[NH+](C)C	REAL250004807481	0	40	0.0	-50.58	322.48	3.52	-47.06
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH+](C)C	REAL250004814701	0	42	0.0	-34.84	321.09	3.19	-31.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C=N1	REAL250004834728	0	41	0.0	-39.34	322.50	2.28	-37.06
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)[NH+](C)C	REAL250004835589	0	41	0.0	-45.29	323.20	2.46	-42.83
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004835710	1	34	0.0	-49.56	308.58	3.32	-46.24
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835842	0	39	0.0	-58.32	324.36	2.57	-55.75
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835842	1	39	0.0	-58.55	324.35	2.58	-55.97
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004835907	0	39	0.0	-60.73	328.40	2.70	-58.03
CC#CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004836646	1	36	0.0	-44.86	310.86	3.46	-41.40
CC#CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004836646	1	36	0.0	-43.85	312.24	3.47	-40.38
CC#CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004836659	0	33	0.0	-64.09	303.84	4.99	-59.10
CC#CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004837499	0	39	0.0	-60.26	310.59	3.42	-56.84
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004837615	0	38	0.0	-42.19	304.52	3.15	-39.04
CC#CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004837615	1	38	0.0	-41.46	309.73	3.27	-38.19
CC#CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004837637	0	39	0.0	-69.93	331.48	3.26	-66.67
C#CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004839002	1	36	0.0	-40.33	311.92	3.30	-37.03
C#CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004839002	1	36	0.0	-41.34	310.53	3.29	-38.05
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004839015	0	33	0.0	-60.70	303.52	4.82	-55.88
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004844477	1	34	0.0	-43.80	309.14	2.97	-40.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004844625	0	39	0.0	-41.03	318.70	2.39	-38.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004844625	1	39	0.0	-40.98	318.70	2.39	-38.59
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004844698	0	39	0.0	-54.84	328.94	2.34	-52.50
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004845006	1	32	0.0	-47.26	299.94	3.55	-43.71
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004846533	1	29	0.0	-42.80	274.53	2.66	-40.14
N#CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004846674	0	38	0.0	-54.58	303.84	2.47	-52.11
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004855954	1	35	0.0	-48.58	309.87	2.13	-46.45
COCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004862563	1	36	0.0	-47.02	312.00	3.80	-43.22
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004862728	0	41	0.0	-43.68	321.58	3.21	-40.47
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004862728	1	41	0.0	-56.80	327.78	3.06	-53.74
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004862806	0	41	0.0	-59.60	331.80	3.18	-56.42
C#CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004880548	0	42	0.0	-57.65	347.48	4.91	-52.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004880617	0	33	0.0	-59.54	305.18	5.44	-54.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)=C1	REAL250004896529	0	41	0.0	-38.98	322.08	2.33	-36.65
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896650	1	34	0.0	-44.45	305.65	2.75	-41.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004896782	0	39	0.0	-42.17	316.27	2.25	-39.92
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004896782	1	39	0.0	-42.16	316.25	2.25	-39.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004896847	0	39	0.0	-55.64	326.61	2.17	-53.47
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C1CC1)[NH+](C)C	REAL250004897693	0	45	0.0	-41.47	341.38	4.60	-36.87
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250004897895	1	38	0.0	-43.89	320.57	5.11	-38.78
CC(CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1)C1CC1	REAL250004898092	0	43	0.0	-52.94	336.54	4.37	-48.57
CC(CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1)C1CC1	REAL250004898092	1	43	0.0	-52.94	336.37	4.36	-48.58
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1)C1CC1	REAL250004898185	0	43	0.0	-55.53	340.69	4.50	-51.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004907538	0	40	0.0	-60.26	330.25	-0.26	-60.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004907538	1	40	0.0	-47.96	324.05	-0.09	-48.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004907612	0	40	0.0	-62.73	334.45	-0.13	-62.86
CC1=C(C(N)=O)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913461	0	36	0.0	-20.56	292.46	0.80	-19.76
CC1CC(CC(=O)N2CCC(C)S2(=O)=O)C(C)O1	REAL250004913462	0	39	0.0	-12.64	308.55	2.79	-9.85
CC1CCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004913463	0	26	0.0	-14.42	239.65	1.98	-12.44
CC1CCN(C(=O)C2=C3C=CC=CC3=NS2)S1(=O)=O	REAL250004913464	0	31	0.0	-17.31	269.91	3.66	-13.65
CC1=C(C(=O)N2CCC(C)S2(=O)=O)SC(F)=C1	REAL250004913465	0	29	0.0	-13.11	254.07	3.56	-9.55
CC1CCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004913466	0	35	0.0	-13.96	279.79	3.73	-10.23
CC1CCN(C(=O)C2=C3N=NN(C)C3=CC=C2)S1(=O)=O	REAL250004913467	0	34	0.0	-26.28	289.53	1.99	-24.29
CC1CCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004913468	0	35	0.0	-16.40	289.01	4.91	-11.49
COC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913469	0	34	0.0	-16.24	286.48	-1.37	-17.61
CC(CC1=CC=NC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913470	0	37	0.0	-14.16	302.14	3.66	-10.50
CC1CCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004913471	0	34	0.0	-12.76	266.99	4.19	-8.57
CC1CCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004913472	0	36	0.0	-15.94	293.96	4.55	-11.39
CC1CCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004913473	0	35	0.0	-24.29	284.23	4.05	-20.24
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN1C	REAL250004913474	0	33	0.0	-18.87	268.64	3.50	-15.37
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004913475	0	35	0.0	-16.44	294.82	4.90	-11.54
CCOC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913476	0	33	0.0	-17.79	289.23	2.78	-15.01
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004913479	0	36	0.0	-14.27	299.19	5.50	-8.77
CCC(=CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913480	0	39	0.0	-14.29	316.62	5.71	-8.58
CC1CCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004913482	0	35	0.0	-17.77	288.32	5.23	-12.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)O1	REAL250004923014	1	35	0.0	-46.50	315.28	3.50	-43.00
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC([NH3+])C1	REAL250004972461	0	41	0.0	-63.93	340.53	-0.25	-64.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@H]12	REAL250004972462	0	39	0.0	-73.55	332.33	-0.02	-73.57
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C=CC[NH2+]C1	REAL250004972463	0	39	0.0	-56.38	327.54	0.66	-55.72
CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C[NH2+]1	REAL250004972464	0	41	0.0	-52.33	338.21	0.73	-51.60
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004972465	1	32	0.0	-50.76	283.47	0.55	-50.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004972467	0	32	0.0	-48.07	284.48	1.84	-46.23
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004972469	1	32	0.0	-51.55	286.04	0.60	-50.95
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004972470	1	32	0.0	-50.58	283.86	0.48	-50.10
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004972471	0	33	0.0	-68.82	297.20	1.33	-67.49
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972472	1	30	0.0	-49.41	288.74	-0.06	-49.47
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972474	0	30	0.0	-46.14	289.36	1.29	-44.85
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972475	1	30	0.0	-48.91	288.35	0.02	-48.89
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004972476	1	30	0.0	-48.75	288.74	-0.06	-48.81
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972477	1	27	0.0	-44.97	273.37	-0.66	-45.63
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972479	0	27	0.0	-42.33	274.38	0.62	-41.71
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972480	1	27	0.0	-45.00	273.37	-0.66	-45.66
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004972481	1	27	0.0	-45.21	273.76	-0.73	-45.94
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972482	0	33	0.0	-65.23	296.24	0.16	-65.07
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004972483	0	31	0.0	-46.57	290.69	0.02	-46.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972484	0	33	0.0	-58.50	290.94	-0.07	-58.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972485	0	31	0.0	-55.08	287.45	0.15	-54.93
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CCC[NH2+]1	REAL250004972486	0	31	0.0	-39.53	283.24	0.92	-38.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972487	0	30	0.0	-63.34	282.56	-0.50	-63.84
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972488	1	27	0.0	-44.09	260.63	-1.32	-45.41
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972489	1	33	0.0	-42.71	295.19	0.42	-42.29
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972490	0	33	0.0	-68.40	304.06	0.29	-68.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972491	1	30	0.0	-42.50	279.10	-0.51	-43.01
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972493	0	27	0.0	-41.12	261.25	0.04	-41.08
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972495	0	30	0.0	-53.02	282.81	0.59	-52.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972496	0	30	0.0	-41.17	278.22	-0.43	-41.60
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC[NH2+]C1	REAL250004972497	0	31	0.0	-52.31	283.27	0.74	-51.57
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972498	0	33	0.0	-37.66	300.10	1.40	-36.26
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972499	0	31	0.0	-37.56	292.92	1.60	-35.96
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972500	1	27	0.0	-43.88	260.24	-1.25	-45.13
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972501	0	30	0.0	-39.86	278.13	0.54	-39.32
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972502	1	33	0.0	-42.70	295.19	0.43	-42.27
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)[C@@H]1CCC[NH2+]1	REAL250004972503	0	31	0.0	-39.39	283.98	0.95	-38.44
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972504	1	27	0.0	-44.09	260.64	-1.32	-45.41
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972505	1	33	0.0	-43.10	293.88	0.10	-43.00
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972506	0	30	0.0	-39.58	282.93	0.89	-38.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C1	REAL250004972507	0	31	0.0	-63.17	287.37	-0.08	-63.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972508	1	33	0.0	-42.92	300.58	0.26	-42.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972509	0	30	0.0	-39.90	278.13	0.55	-39.35
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972510	0	30	0.0	-58.79	278.46	-0.60	-59.39
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972511	0	30	0.0	-41.16	278.22	-0.43	-41.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972512	0	30	0.0	-41.12	278.21	-0.43	-41.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004972513	1	31	0.0	-46.79	284.82	0.04	-46.75
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972514	0	31	0.0	-59.43	294.87	-0.81	-60.24
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972515	0	33	0.0	-61.84	300.53	0.24	-61.60
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972516	0	33	0.0	-38.86	293.49	0.20	-38.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972517	1	30	0.0	-42.48	279.08	-0.51	-42.99
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C[NH2+]C1	REAL250004972519	0	31	0.0	-52.11	285.84	0.44	-51.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972520	0	31	0.0	-59.19	293.49	-1.08	-60.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972521	0	29	0.0	-41.33	288.68	1.39	-39.94
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972522	0	33	0.0	-38.14	299.82	1.38	-36.76
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972523	0	33	0.0	-53.77	300.20	1.27	-52.50
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972524	0	33	0.0	-39.48	296.94	1.26	-38.22
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C1	REAL250004972525	0	31	0.0	-61.97	286.86	-0.11	-62.08
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972526	0	33	0.0	-59.89	294.75	0.02	-59.87
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1	REAL250004972527	1	31	0.0	-42.90	289.77	0.38	-42.52
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972528	0	33	0.0	-65.01	299.73	0.02	-64.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972529	0	30	0.0	-39.88	278.15	0.54	-39.34
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004972530	0	31	0.0	-45.24	288.88	1.48	-43.76
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC[NH2+]C1	REAL250004972531	0	29	0.0	-62.12	278.27	0.63	-61.49
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972532	1	31	0.0	-42.55	292.32	0.03	-42.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972535	0	33	0.0	-50.71	304.49	1.44	-49.27
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972536	0	30	0.0	-63.57	289.03	-0.46	-64.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972542	0	33	0.0	-40.27	296.67	0.37	-39.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972543	0	33	0.0	-40.28	296.67	0.37	-39.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972545	1	33	0.0	-42.95	300.58	0.26	-42.69
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004972546	0	28	0.0	-60.51	271.41	-0.54	-61.05
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972547	0	33	0.0	-69.92	292.66	0.22	-69.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004972548	0	31	0.0	-50.20	287.10	0.08	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972549	0	33	0.0	-43.83	291.04	0.16	-43.67
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972550	0	31	0.0	-59.40	283.86	0.21	-59.19
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CCC[NH2+]1	REAL250004972551	0	31	0.0	-43.15	279.63	0.99	-42.16
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972552	0	30	0.0	-67.95	278.98	-0.42	-68.37
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972553	1	27	0.0	-47.23	256.66	-1.18	-48.41
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972554	1	33	0.0	-46.10	291.60	0.49	-45.61
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972555	0	33	0.0	-73.49	300.48	0.37	-73.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972556	1	30	0.0	-45.85	275.48	-0.44	-46.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972558	0	27	0.0	-44.67	257.66	0.11	-44.56
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972560	0	30	0.0	-57.18	279.22	0.66	-56.52
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972561	0	30	0.0	-44.51	274.63	-0.37	-44.88
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC[NH2+]C1	REAL250004972562	0	31	0.0	-56.49	279.69	0.82	-55.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972563	0	33	0.0	-41.04	296.52	1.48	-39.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972564	0	31	0.0	-40.99	289.33	1.66	-39.33
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972565	1	27	0.0	-47.54	257.03	-1.25	-48.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972566	0	30	0.0	-43.34	274.53	0.62	-42.72
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972567	1	33	0.0	-46.22	288.65	0.39	-45.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1CCC[NH2+]1	REAL250004972568	0	31	0.0	-44.05	280.81	0.94	-43.11
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972569	1	27	0.0	-47.08	256.64	-1.18	-48.26
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972570	1	33	0.0	-46.12	291.58	0.50	-45.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972571	0	30	0.0	-42.97	279.35	0.96	-42.01
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C1	REAL250004972572	0	31	0.0	-67.41	283.83	-0.02	-67.43
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972573	1	33	0.0	-46.30	296.99	0.32	-45.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972574	0	30	0.0	-43.43	274.55	0.60	-42.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972575	0	30	0.0	-62.95	274.87	-0.54	-63.49
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972576	0	30	0.0	-44.53	274.62	-0.37	-44.90
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972577	0	30	0.0	-44.92	274.63	-0.37	-45.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CCC1	REAL250004972578	1	31	0.0	-49.50	281.20	0.10	-49.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972579	0	31	0.0	-64.22	291.28	-0.75	-64.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972580	0	33	0.0	-66.03	296.95	0.31	-65.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972581	0	33	0.0	-42.59	289.90	0.26	-42.33
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972582	1	30	0.0	-46.11	275.47	-0.43	-46.54
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C[NH2+]C1	REAL250004972584	0	31	0.0	-56.04	282.23	0.51	-55.53
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972585	0	31	0.0	-63.28	289.79	-1.02	-64.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972586	0	29	0.0	-44.54	285.10	1.46	-43.08
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972587	0	33	0.0	-41.72	296.23	1.44	-40.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972588	0	33	0.0	-58.03	296.61	1.33	-56.70
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972589	0	33	0.0	-42.36	291.79	1.41	-40.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C1	REAL250004972590	0	31	0.0	-66.65	283.21	-0.05	-66.70
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972591	0	33	0.0	-64.01	291.16	0.09	-63.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC1	REAL250004972592	1	31	0.0	-46.54	286.18	0.44	-46.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972593	0	33	0.0	-69.67	296.15	0.08	-69.59
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972594	0	30	0.0	-43.42	274.54	0.62	-42.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004972595	0	31	0.0	-48.55	284.30	1.51	-47.04
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1=CC[NH2+]C1	REAL250004972596	0	29	0.0	-66.33	274.70	0.68	-65.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972597	1	31	0.0	-43.59	289.81	0.07	-43.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972600	0	33	0.0	-54.79	300.90	1.51	-53.28
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972601	0	30	0.0	-67.94	285.45	-0.40	-68.34
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972607	0	33	0.0	-43.62	293.08	0.43	-43.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972608	0	33	0.0	-44.07	293.08	0.43	-43.64
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972610	1	33	0.0	-46.61	296.99	0.32	-46.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004972611	0	28	0.0	-64.64	267.82	-0.47	-65.11
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004972612	0	37	0.0	-73.64	321.90	-2.13	-75.77
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004972613	1	34	0.0	-53.59	299.85	-2.89	-56.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972614	1	37	0.0	-52.34	318.45	-2.14	-54.48
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972616	0	34	0.0	-50.75	300.86	-1.59	-52.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972618	0	37	0.0	-62.97	322.14	-1.04	-64.01
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004972619	0	37	0.0	-50.27	317.55	-2.06	-52.33
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004972620	1	34	0.0	-53.41	299.99	-2.95	-56.36
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972621	0	37	0.0	-49.61	317.77	-1.10	-50.71
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004972622	1	34	0.0	-53.54	299.87	-2.89	-56.43
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972623	0	37	0.0	-49.04	322.27	-0.74	-49.78
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972624	0	37	0.0	-49.64	317.75	-1.08	-50.72
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004972625	0	37	0.0	-69.19	318.07	-2.24	-71.43
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004972626	0	37	0.0	-51.26	317.83	-2.05	-53.31
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004972627	0	37	0.0	-50.41	317.85	-2.07	-52.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972628	1	37	0.0	-51.86	318.71	-2.14	-54.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004972629	0	37	0.0	-49.46	317.50	-1.09	-50.55
CC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004972630	0	35	0.0	-70.54	311.05	-2.17	-72.71
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004972631	0	33	0.0	-44.97	302.18	0.17	-44.80
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972632	0	33	0.0	-52.79	298.94	0.30	-52.49
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CCC[NH2+]1	REAL250004972633	0	33	0.0	-38.22	294.73	1.07	-37.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972634	0	32	0.0	-60.76	294.06	-0.34	-61.10
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972635	1	29	0.0	-42.77	271.74	-1.10	-43.87
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972636	1	32	0.0	-41.40	290.58	-0.35	-41.75
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972638	0	29	0.0	-39.99	272.75	0.19	-39.80
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972640	0	32	0.0	-51.03	294.31	0.74	-50.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972641	0	32	0.0	-39.88	289.72	-0.28	-40.16
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CC[NH2+]C1	REAL250004972642	0	33	0.0	-50.22	294.77	0.89	-49.33
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972643	0	33	0.0	-36.48	304.41	1.75	-34.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972644	1	29	0.0	-42.96	272.12	-1.16	-44.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972645	0	32	0.0	-38.66	289.62	0.69	-37.97
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)[C@@H]1CCC[NH2+]1	REAL250004972646	0	33	0.0	-38.12	295.47	1.10	-37.02
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972647	1	29	0.0	-42.76	271.75	-1.10	-43.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972648	0	32	0.0	-38.59	294.43	1.04	-37.55
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C1	REAL250004972649	0	33	0.0	-60.68	298.92	0.07	-60.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972650	0	32	0.0	-38.67	289.64	0.69	-37.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972651	0	32	0.0	-56.63	289.96	-0.45	-57.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972652	0	32	0.0	-39.86	289.72	-0.28	-40.14
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972653	0	32	0.0	-39.87	289.71	-0.28	-40.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CCC1	REAL250004972654	1	33	0.0	-45.93	296.30	0.19	-45.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972655	1	32	0.0	-41.38	290.57	-0.35	-41.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C[NH2+]C1	REAL250004972656	0	33	0.0	-50.17	297.33	0.60	-49.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972657	0	31	0.0	-40.63	300.18	1.54	-39.09
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)C1	REAL250004972658	0	33	0.0	-59.45	298.31	0.04	-59.41
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL250004972659	1	33	0.0	-41.83	301.26	0.53	-41.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972660	0	32	0.0	-38.71	289.64	0.69	-38.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004972661	0	33	0.0	-44.05	300.37	1.63	-42.42
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C1=CC[NH2+]C1	REAL250004972662	0	31	0.0	-59.84	289.76	0.78	-59.06
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972663	1	33	0.0	-41.59	303.82	0.18	-41.41
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004972667	0	30	0.0	-58.07	282.90	-0.38	-58.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250004972668	1	39	0.0	-46.00	322.68	0.92	-45.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250004972669	1	39	0.0	-45.95	322.42	0.91	-45.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972670	0	39	0.0	-44.05	322.84	1.29	-42.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004972671	0	37	0.0	-42.53	308.36	1.88	-40.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972672	0	39	0.0	-44.04	322.84	1.29	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=C1	REAL250004972673	0	40	0.0	-40.15	324.78	2.67	-37.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=C1	REAL250004972674	0	38	0.0	-73.75	319.24	1.36	-72.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2)CCCC1	REAL250004972675	0	40	0.0	-47.20	321.76	2.52	-44.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=C1	REAL250004972676	0	38	0.0	-47.43	312.09	2.26	-45.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004972678	0	35	0.0	-48.55	298.42	1.33	-47.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=C1	REAL250004972679	0	38	0.0	-46.83	313.40	1.94	-44.89
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972680	1	37	0.0	-47.24	318.07	0.98	-46.26
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972681	0	42	0.0	-44.20	344.34	2.07	-42.13
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972682	0	42	0.0	-44.20	344.34	2.07	-42.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=C1	REAL250004972683	0	40	0.0	-61.37	331.19	2.65	-58.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004972684	0	37	0.0	-59.54	309.65	1.52	-58.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=C1	REAL250004972685	0	38	0.0	-73.95	313.06	2.50	-71.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004972686	0	36	0.0	-70.00	300.92	0.31	-69.69
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004972687	0	42	0.0	-51.23	331.10	1.04	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=C1	REAL250004972688	0	40	0.0	-60.72	323.98	1.82	-58.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004972689	0	34	0.0	-50.59	295.37	0.17	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004972690	0	36	0.0	-43.30	295.94	0.35	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004972691	0	35	0.0	-80.45	303.07	0.68	-79.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004972692	0	37	0.0	-47.43	309.90	1.15	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])C=C1	REAL250004972693	0	42	0.0	-44.86	327.66	2.00	-42.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004997461	0	37	0.0	-41.51	308.21	-1.44	-42.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004997462	0	35	0.0	-48.39	295.98	-4.20	-52.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004997463	1	32	0.0	-49.59	278.60	-2.96	-52.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004997464	0	30	0.0	-66.06	272.72	-3.93	-69.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004997465	0	39	0.0	-56.78	315.43	-1.61	-58.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004997466	1	37	0.0	-48.74	301.41	-1.92	-50.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004997468	0	38	0.0	-44.79	310.87	-0.95	-45.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004997469	0	37	0.0	-63.98	306.38	-2.44	-66.42
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997470	1	37	0.0	-47.83	318.29	-3.95	-51.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004997471	0	37	0.0	-42.20	308.13	-1.52	-43.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997472	0	35	0.0	-66.08	300.02	-4.54	-70.62
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997473	0	34	0.0	-52.91	300.97	-1.48	-54.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997474	0	37	0.0	-65.44	303.46	-1.25	-66.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004997475	1	39	0.0	-43.59	311.92	-1.99	-45.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997476	0	37	0.0	-67.78	306.44	-2.32	-70.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004997479	0	33	0.0	-81.85	299.69	-3.59	-85.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997480	1	30	0.0	-81.96	281.19	-4.35	-86.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997481	0	34	0.0	-60.35	288.59	-3.02	-63.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004997482	0	38	0.0	-57.06	308.85	-0.61	-57.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004997483	0	38	0.0	-43.65	298.32	-1.63	-45.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004997484	0	38	0.0	-45.24	307.32	-0.87	-46.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004997486	0	32	0.0	-67.28	283.33	-2.85	-70.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004997487	1	35	0.0	-55.48	301.62	-2.06	-57.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004997489	0	39	0.0	-44.53	318.84	-1.98	-46.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004997490	0	35	0.0	-48.14	292.13	-2.61	-50.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004997491	0	31	0.0	-67.99	285.44	-5.47	-73.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004997491	1	31	0.0	-84.19	285.34	-5.46	-89.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004997492	0	37	0.0	-39.01	303.80	-0.96	-39.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004997493	0	38	0.0	-67.70	309.43	-1.12	-68.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004997495	0	36	0.0	-42.94	297.01	-2.58	-45.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004997496	0	36	0.0	-42.84	297.01	-2.58	-45.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004997497	0	37	0.0	-38.97	303.75	-0.96	-39.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004997498	0	35	0.0	-46.52	299.35	-1.86	-48.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004997499	0	39	0.0	-44.49	318.89	-1.97	-46.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004997500	0	37	0.0	-65.32	305.33	-1.29	-66.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004997502	0	35	0.0	-64.97	296.66	-1.47	-66.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004997503	0	38	0.0	-56.82	316.69	-1.10	-57.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004997504	0	38	0.0	-59.89	313.34	-0.15	-60.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004997505	0	35	0.0	-45.39	286.76	-4.55	-49.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997506	0	33	0.0	-42.92	280.36	-3.10	-46.02
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997507	0	33	0.0	-43.06	280.35	-3.10	-46.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004997508	0	34	0.0	-51.46	287.83	-2.99	-54.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004997509	1	38	0.0	-47.65	312.65	-1.27	-48.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004997510	0	33	0.0	-73.68	289.29	-5.16	-78.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004997513	0	38	0.0	-64.06	308.52	-1.03	-65.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004997515	0	34	0.0	-67.86	303.24	-3.61	-71.47
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997518	1	33	0.0	-45.66	284.26	-3.21	-48.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004997519	0	37	0.0	-54.73	301.87	-1.60	-56.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004997520	0	33	0.0	-67.36	284.36	-3.31	-70.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004997521	0	33	0.0	-85.04	302.70	-3.59	-88.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004997522	0	34	0.0	-48.37	288.05	-2.52	-50.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004997523	0	35	0.0	-57.88	293.74	-2.63	-60.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004997524	0	35	0.0	-70.54	295.05	-1.55	-72.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004997525	0	35	0.0	-66.74	299.02	-4.61	-71.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004997526	0	38	0.0	-72.48	309.62	-1.71	-74.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004997527	0	35	0.0	-68.15	292.00	-1.27	-69.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004997528	0	38	0.0	-55.38	308.20	-1.06	-56.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004997529	0	34	0.0	-65.57	290.29	-3.03	-68.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004997530	0	35	0.0	-69.24	302.17	-2.12	-71.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004997531	1	32	0.0	-69.42	289.73	-2.38	-71.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004997532	0	38	0.0	-67.33	315.12	-1.69	-69.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004997533	0	37	0.0	-57.27	303.81	-1.71	-58.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004997534	0	37	0.0	-64.14	310.88	-2.38	-66.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004997535	0	35	0.0	-51.47	292.48	-1.60	-53.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004997536	0	38	0.0	-37.42	294.55	-0.40	-37.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004997537	0	35	0.0	-55.19	297.70	-1.56	-56.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004997538	0	34	0.0	-76.30	296.59	-2.81	-79.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004997539	0	34	0.0	-68.69	297.90	-2.76	-71.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004997540	0	32	0.0	-74.87	282.12	-2.82	-77.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004997541	0	38	0.0	-52.67	308.24	-1.88	-54.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004997542	0	32	0.0	-58.23	277.32	-2.13	-60.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004997544	1	35	0.0	-40.32	294.28	-3.14	-43.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004997545	0	35	0.0	-41.70	289.83	-1.48	-43.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004997546	1	38	0.0	-47.72	316.76	-1.25	-48.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004997547	0	34	0.0	-80.30	308.31	-3.79	-84.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004997548	0	34	0.0	-56.90	288.26	-2.07	-58.97
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997549	0	38	0.0	-55.78	323.65	-0.06	-55.84
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997550	0	38	0.0	-64.75	320.39	0.10	-64.65
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997551	0	38	0.0	-48.05	316.18	0.87	-47.18
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997552	0	37	0.0	-73.78	315.50	-0.55	-74.33
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004997553	1	34	0.0	-52.01	293.18	-1.30	-53.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997554	1	37	0.0	-50.66	312.02	-0.56	-51.22
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997556	0	34	0.0	-49.20	294.19	0.00	-49.20
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997558	0	37	0.0	-62.63	315.75	0.54	-62.09
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004997559	0	37	0.0	-49.60	311.15	-0.47	-50.07
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997560	0	38	0.0	-64.54	316.77	0.72	-63.82
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997561	0	38	0.0	-45.75	325.87	1.55	-44.20
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004997562	1	34	0.0	-52.01	293.18	-1.31	-53.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997563	0	37	0.0	-48.27	311.08	0.49	-47.78
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997564	0	38	0.0	-49.09	317.35	0.82	-48.27
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004997565	1	34	0.0	-52.31	293.57	-1.37	-53.68
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997566	0	37	0.0	-47.67	315.88	0.84	-46.83
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997567	0	38	0.0	-73.76	320.29	-0.12	-73.88
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997568	0	37	0.0	-48.24	311.08	0.50	-47.74
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004997569	0	37	0.0	-68.54	311.40	-0.65	-69.19
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004997570	0	37	0.0	-49.60	311.16	-0.48	-50.08
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004997571	0	37	0.0	-49.47	311.16	-0.48	-49.95
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997572	1	38	0.0	-55.11	317.74	-0.02	-55.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997573	1	37	0.0	-50.54	312.02	-0.56	-51.10
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004997574	0	38	0.0	-61.21	318.76	0.39	-60.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997575	0	36	0.0	-49.48	321.63	1.33	-48.15
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997576	0	38	0.0	-72.08	319.75	-0.16	-72.24
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997577	1	38	0.0	-53.48	319.57	0.16	-53.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997578	0	37	0.0	-48.21	311.08	0.49	-47.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004997579	0	38	0.0	-53.82	321.80	1.43	-52.39
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997580	0	36	0.0	-72.30	311.21	0.58	-71.72
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004997581	1	38	0.0	-50.53	325.26	-0.01	-50.54
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997585	0	35	0.0	-70.34	304.34	-0.58	-70.92
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997586	0	42	0.0	-59.13	342.05	0.99	-58.14
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997587	1	36	0.0	-49.68	307.06	-0.24	-49.92
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997588	1	36	0.0	-50.97	305.82	0.01	-50.96
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997589	0	36	0.0	-46.96	307.22	0.10	-46.86
N#CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004997590	0	34	0.0	-44.91	292.48	0.74	-44.17
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997591	0	36	0.0	-46.99	307.23	0.10	-46.89
N#CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004997592	0	38	0.0	-78.05	313.21	0.79	-77.26
N#CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004997593	0	37	0.0	-43.22	309.16	1.47	-41.75
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004997594	0	35	0.0	-78.24	303.54	0.20	-78.04
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004997595	1	41	0.0	-58.82	324.21	1.08	-57.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC#N)CCCC1	REAL250004997596	0	37	0.0	-56.09	306.13	1.32	-54.77
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004997598	0	35	0.0	-55.86	297.32	0.99	-54.87
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004997600	0	32	0.0	-56.28	282.79	0.19	-56.09
N#CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004997601	0	35	0.0	-54.53	297.80	0.78	-53.75
N#CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004997602	0	38	0.0	-70.97	314.73	1.72	-69.25
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004997603	0	41	0.0	-84.71	341.10	1.46	-83.25
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997604	1	34	0.0	-51.18	302.45	-0.18	-51.36
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997605	0	39	0.0	-47.16	328.72	0.88	-46.28
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004997606	0	31	0.0	-88.06	300.74	-0.12	-88.18
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997607	0	39	0.0	-47.16	328.72	0.88	-46.28
N#CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004997608	0	38	0.0	-67.54	326.46	1.33	-66.21
N#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004997609	0	37	0.0	-65.43	315.54	1.49	-63.94
N#CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004997610	0	35	0.0	-45.40	308.77	1.23	-44.17
N#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004997611	0	41	0.0	-67.50	326.68	1.98	-65.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997612	0	34	0.0	-61.45	288.44	0.27	-61.18
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004997613	0	35	0.0	-79.43	297.42	1.34	-78.09
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997614	0	39	0.0	-56.62	315.47	-0.12	-56.74
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997615	0	40	0.0	-48.06	314.26	0.44	-47.62
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997616	0	37	0.0	-64.55	309.41	0.63	-63.92
COCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CC[NH2+]C1	REAL250004997618	0	38	0.0	-57.78	323.63	-0.23	-58.01
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997619	1	37	0.0	-62.02	331.97	0.56	-61.46
N#CCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004997620	0	32	0.0	-85.76	287.43	-0.45	-86.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997622	0	34	0.0	-50.76	294.28	-0.02	-50.78
CC(C)C(C(=O)[N-]S(=O)(=O)CCCC#N)C(C)[NH3+]	REAL250004997623	0	39	0.0	-50.22	318.67	0.22	-50.00
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997624	0	42	0.0	-67.99	326.37	0.70	-67.29
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997625	1	34	0.0	-57.13	310.50	-0.23	-57.36
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997626	0	37	0.0	-72.63	308.12	0.10	-72.53
N#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004997627	0	38	0.0	-55.30	318.13	1.75	-53.55
CCC1(C(=O)[N-]S(=O)(=O)CCCC#N)CCC[NH2+]1	REAL250004997628	0	37	0.0	-53.47	306.80	1.80	-51.67
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCC#N)C1	REAL250004997629	0	34	0.0	-64.83	297.49	0.69	-64.14
N#CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004997630	0	31	0.0	-82.83	292.37	-1.11	-83.94
N#CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004997632	0	37	0.0	-80.43	337.82	0.67	-79.76
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC#N	REAL250004997633	0	34	0.0	-73.88	298.42	-1.69	-75.57
N#CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004997634	0	34	0.0	-63.92	298.40	-0.30	-64.22
N#CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004997635	0	35	0.0	-89.54	308.53	0.27	-89.27
N#CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004997636	1	38	0.0	-60.55	318.89	0.80	-59.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=N1	REAL250005000461	0	32	0.0	-62.80	279.62	-2.09	-64.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N=N1	REAL250005000462	0	32	0.0	-70.42	295.05	-6.34	-76.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)N=N1	REAL250005000463	0	37	0.0	-68.68	311.36	-3.48	-72.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N=N1	REAL250005000464	0	35	0.0	-47.25	310.41	-0.42	-47.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)N=N1	REAL250005000465	0	38	0.0	-67.52	312.03	-1.87	-69.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N=N1	REAL250005000466	0	35	0.0	-57.37	310.28	-0.71	-58.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N=N1	REAL250005000467	0	34	0.0	-43.20	296.68	-1.52	-44.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)N=N1	REAL250005000468	0	37	0.0	-55.61	318.23	-0.94	-56.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=N1	REAL250005000469	0	32	0.0	-45.15	288.72	-1.26	-46.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N=N1	REAL250005000470	0	35	0.0	-46.21	297.94	-1.11	-47.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000471	0	31	0.0	-47.74	273.94	-2.33	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N=N1	REAL250005000472	1	34	0.0	-50.07	290.08	-2.77	-52.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=N1	REAL250005000473	0	32	0.0	-46.39	280.99	-2.04	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N=N1	REAL250005000474	0	35	0.0	-46.20	297.95	-1.10	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N=N1	REAL250005000475	1	34	0.0	-51.42	290.98	-2.44	-53.86
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000476	1	37	0.0	-48.50	309.75	-1.85	-50.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=N1	REAL250005000477	0	33	0.0	-72.91	292.42	-1.38	-74.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N=N1	REAL250005000478	0	35	0.0	-46.94	299.25	-1.11	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N=N1	REAL250005000479	0	33	0.0	-64.70	290.78	-2.59	-67.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000480	0	31	0.0	-45.06	279.51	-2.02	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=N1	REAL250005000481	0	32	0.0	-72.05	283.20	-2.94	-74.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000482	1	34	0.0	-48.47	297.15	-2.65	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N=N1	REAL250005000483	1	30	0.0	-46.96	280.80	-2.10	-49.06
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000484	1	35	0.0	-51.31	309.32	-4.36	-55.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000485	0	31	0.0	-45.57	274.71	-2.37	-47.94
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000486	1	37	0.0	-48.42	318.65	-1.87	-50.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)N=N1	REAL250005000487	0	38	0.0	-70.87	315.61	-0.64	-71.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N=N1	REAL250005000488	0	31	0.0	-64.83	275.03	-3.52	-68.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)N=N1	REAL250005000489	0	38	0.0	-58.57	312.44	-1.01	-59.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)N=N1	REAL250005000490	0	38	0.0	-50.01	311.64	-0.74	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)N=N1	REAL250005000491	0	35	0.0	-59.88	299.26	-1.69	-61.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC[NH2+]C1	REAL250005000492	0	38	0.0	-53.25	313.85	-0.42	-53.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N=N1	REAL250005000493	0	31	0.0	-48.09	274.02	-3.29	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N=N1	REAL250005000494	0	31	0.0	-49.91	274.02	-3.30	-53.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)N=N1	REAL250005000495	0	38	0.0	-81.11	318.56	-1.72	-82.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)N=N1	REAL250005000496	0	38	0.0	-67.47	312.01	-1.87	-69.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)N=N1	REAL250005000497	0	37	0.0	-46.06	309.89	-2.02	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=N1	REAL250005000499	1	32	0.0	-49.21	281.37	-2.89	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N=N1	REAL250005000500	1	33	0.0	-45.61	289.10	-3.50	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)N=N1	REAL250005000501	0	35	0.0	-47.91	298.38	-1.37	-49.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N=N1	REAL250005000502	1	33	0.0	-43.92	289.86	-3.54	-47.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=N1	REAL250005000504	0	32	0.0	-66.18	291.44	-3.72	-69.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])N=N1	REAL250005000505	0	37	0.0	-65.56	313.59	-2.20	-67.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N=N1	REAL250005000506	0	34	0.0	-67.57	297.11	-2.67	-70.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)N=N1	REAL250005000507	0	38	0.0	-42.69	310.72	-0.74	-43.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N=N1	REAL250005000508	0	34	0.0	-46.09	289.99	-2.72	-48.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)N=N1	REAL250005000509	0	32	0.0	-83.05	298.80	-2.98	-86.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)N=N1	REAL250005000510	0	36	0.0	-50.10	304.48	-1.19	-51.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N=N1	REAL250005000511	0	32	0.0	-60.07	285.99	-2.17	-62.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)N=N1	REAL250005000512	0	37	0.0	-61.83	311.68	-3.83	-65.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000513	1	31	0.0	-49.62	274.88	-3.38	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N=N1	REAL250005000514	0	35	0.0	-48.00	299.76	-1.54	-49.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)N=N1	REAL250005000516	0	36	0.0	-63.46	310.67	-1.05	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])N=N1	REAL250005000518	0	37	0.0	-72.62	304.08	-2.19	-74.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)N=N1	REAL250005000519	0	36	0.0	-71.35	309.02	-0.72	-72.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N=N1	REAL250005000520	0	32	0.0	-57.89	282.39	-2.47	-60.36
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000521	0	32	0.0	-63.54	290.04	-3.99	-67.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000522	0	30	0.0	-46.85	285.25	-1.53	-48.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)N=N1	REAL250005000525	0	37	0.0	-44.39	318.79	-0.58	-44.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250005000526	0	35	0.0	-46.82	297.26	-1.15	-47.97
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000527	0	34	0.0	-43.78	296.39	-1.52	-45.30
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000528	0	37	0.0	-43.44	317.89	-0.76	-44.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)N=N1	REAL250005000529	0	35	0.0	-43.79	305.60	-0.76	-44.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)N=N1	REAL250005000530	0	38	0.0	-48.75	308.07	-0.55	-49.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N=N1	REAL250005000531	0	35	0.0	-68.04	300.14	-1.37	-69.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N=N1	REAL250005000532	0	33	0.0	-66.00	290.01	-2.55	-68.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N=N1	REAL250005000534	0	35	0.0	-48.37	299.58	-2.23	-50.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N=N1	REAL250005000535	1	35	0.0	-49.81	306.32	-1.83	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)N=N1	REAL250005000536	0	38	0.0	-69.59	322.58	-0.63	-70.22
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000538	1	38	0.0	-48.16	331.46	-1.31	-49.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N=N1	REAL250005000539	0	33	0.0	-65.99	290.01	-2.55	-68.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)N=N1	REAL250005000540	0	38	0.0	-58.21	312.72	-0.92	-59.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N=N1	REAL250005000541	1	35	0.0	-50.56	302.76	-2.04	-52.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000542	0	34	0.0	-59.95	296.77	-1.64	-61.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000543	0	34	0.0	-45.01	293.57	-1.64	-46.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=N1	REAL250005000544	0	32	0.0	-68.80	282.60	-2.98	-71.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)N=N1	REAL250005000545	0	38	0.0	-52.10	310.68	-0.57	-52.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N=N1	REAL250005000546	0	34	0.0	-66.13	291.32	-2.90	-69.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)N=N1	REAL250005000548	0	38	0.0	-71.41	309.97	-0.95	-72.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)N=N1	REAL250005000549	0	38	0.0	-44.35	320.02	-0.62	-44.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)N=N1	REAL250005000550	0	38	0.0	-63.64	308.87	-0.94	-64.58
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000551	0	37	0.0	-69.89	322.38	-0.74	-70.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])N=N1	REAL250005000552	0	38	0.0	-56.84	314.63	-1.84	-58.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N=N1	REAL250005000553	1	30	0.0	-44.41	278.92	-2.11	-46.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)N=N1	REAL250005000554	0	35	0.0	-50.06	294.85	-1.30	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)N=N1	REAL250005000556	1	38	0.0	-55.70	318.59	-1.62	-57.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N=N1	REAL250005000557	0	33	0.0	-43.31	286.85	-4.79	-48.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)N=N1	REAL250005000558	1	34	0.0	-62.52	297.85	-3.03	-65.55
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000559	0	35	0.0	-47.82	306.92	-4.17	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)N=N1	REAL250005000560	0	36	0.0	-64.57	306.32	-0.67	-65.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=N1	REAL250005000561	1	32	0.0	-49.99	285.56	-2.49	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)N=N1	REAL250005000562	1	38	0.0	-56.51	312.93	-1.67	-58.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)N=N1	REAL250005000563	0	38	0.0	-61.21	312.68	-1.21	-62.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N=N1	REAL250005000564	0	34	0.0	-71.70	296.31	-2.89	-74.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)N=N1	REAL250005000565	0	38	0.0	-63.29	322.28	-0.32	-63.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000566	0	31	0.0	-47.48	273.93	-2.31	-49.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250005000567	0	32	0.0	-48.09	285.44	-1.43	-49.52
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000568	1	37	0.0	-49.97	317.87	-1.83	-51.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)N=N1	REAL250005000571	0	34	0.0	-45.54	297.09	-3.55	-49.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N=N1	REAL250005000572	0	35	0.0	-74.31	300.31	-2.34	-76.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=N1	REAL250005000573	0	30	0.0	-69.71	274.07	-2.24	-71.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=N1	REAL250005000574	0	33	0.0	-67.96	289.27	-1.33	-69.29
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000575	1	32	0.0	-48.77	288.89	-2.88	-51.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N=N1	REAL250005000578	0	35	0.0	-63.35	297.97	-1.41	-64.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)N=N1	REAL250005000579	0	32	0.0	-57.97	295.21	-3.04	-61.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)N=N1	REAL250005000580	0	38	0.0	-55.18	312.49	-0.82	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)N=N1	REAL250005000581	0	38	0.0	-48.80	308.10	-0.56	-49.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)N=N1	REAL250005000582	0	38	0.0	-63.44	318.67	-0.78	-64.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])N=N1	REAL250005000583	0	32	0.0	-77.72	302.17	-2.83	-80.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N=N1	REAL250005000584	0	35	0.0	-48.01	299.77	-1.55	-49.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N=N1	REAL250005000585	0	35	0.0	-46.33	303.96	-1.75	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)N=N1	REAL250005000586	0	38	0.0	-49.33	312.75	-0.53	-49.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)N=N1	REAL250005000587	0	32	0.0	-55.57	293.59	-3.12	-58.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)N=N1	REAL250005000588	0	38	0.0	-44.70	319.25	-0.60	-45.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)N=N1	REAL250005000589	1	37	0.0	-46.60	305.32	-2.23	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)N=N1	REAL250005000590	0	38	0.0	-51.70	311.72	-0.78	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N=N1	REAL250005000591	0	35	0.0	-70.57	312.39	-4.01	-74.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)N=N1	REAL250005000592	0	36	0.0	-49.96	307.84	-0.54	-50.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])N=N1	REAL250005000594	0	35	0.0	-68.23	308.07	-2.20	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)N=N1	REAL250005000595	0	38	0.0	-77.75	326.13	-1.39	-79.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N=N1	REAL250005000596	0	35	0.0	-72.78	304.01	-2.25	-75.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N=N1	REAL250005000597	0	35	0.0	-53.00	299.95	-2.46	-55.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)N=N1	REAL250005000598	0	38	0.0	-43.58	318.93	-0.41	-43.99
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000599	0	37	0.0	-65.91	315.56	-1.86	-67.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N=N1	REAL250005000600	0	35	0.0	-67.82	305.27	-1.92	-69.74
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000601	0	34	0.0	-56.57	301.06	-1.48	-58.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000602	0	38	0.0	-73.16	318.57	-1.72	-74.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)N=N1	REAL250005000604	0	38	0.0	-61.88	317.48	-0.91	-62.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)N=N1	REAL250005000605	0	38	0.0	-47.94	320.20	-0.94	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)N=N1	REAL250005000606	0	38	0.0	-44.82	321.12	-0.88	-45.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=N1	REAL250005000607	1	33	0.0	-51.78	290.70	-2.35	-54.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=N1	REAL250005000608	0	31	0.0	-70.16	285.61	-3.37	-73.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)N=N1	REAL250005000609	1	38	0.0	-52.86	313.55	-1.33	-54.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)N=N1	REAL250005000611	0	38	0.0	-72.80	318.85	-1.86	-74.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)N=N1	REAL250005000612	0	38	0.0	-47.10	320.38	-0.86	-47.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000613	0	35	0.0	-56.24	313.86	-0.92	-57.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)N=N1	REAL250005000614	0	38	0.0	-70.88	315.61	-0.64	-71.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)N=N1	REAL250005000615	0	38	0.0	-73.14	318.56	-1.73	-74.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)N=N1	REAL250005000617	1	31	0.0	-87.64	293.29	-3.75	-91.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N=N1	REAL250005000618	0	35	0.0	-63.03	298.05	-2.16	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=N1	REAL250005000619	0	33	0.0	-70.27	296.27	-2.29	-72.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)N=N1	REAL250005000622	0	32	0.0	-72.99	297.56	-4.88	-77.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)N=N1	REAL250005000622	1	32	0.0	-89.85	297.45	-4.85	-94.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)N=N1	REAL250005000623	0	38	0.0	-45.03	315.91	-0.36	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)N=N1	REAL250005000625	0	37	0.0	-49.01	309.12	-1.98	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)N=N1	REAL250005000626	0	37	0.0	-45.71	306.62	-1.89	-47.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)N=N1	REAL250005000627	0	38	0.0	-43.19	315.90	-0.35	-43.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)N=N1	REAL250005000628	0	36	0.0	-52.17	311.38	-1.23	-53.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)N=N1	REAL250005000629	0	38	0.0	-71.37	315.61	-0.65	-72.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)N=N1	REAL250005000631	0	36	0.0	-71.18	308.32	-0.85	-72.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000632	0	34	0.0	-47.18	292.47	-2.49	-49.67
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000633	0	34	0.0	-49.02	292.47	-2.49	-51.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000634	0	35	0.0	-58.65	299.37	-2.36	-61.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)N=N1	REAL250005000635	0	34	0.0	-78.95	301.43	-4.56	-83.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000638	1	34	0.0	-49.98	296.37	-2.61	-52.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)N=N1	REAL250005000639	0	38	0.0	-61.14	313.98	-1.00	-62.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])N=N1	REAL250005000640	0	34	0.0	-72.57	301.48	-2.87	-75.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)N=N1	REAL250005000641	0	35	0.0	-47.88	300.19	-1.84	-49.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=N1	REAL250005000642	0	29	0.0	-67.99	267.22	-3.40	-71.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)N=N1	REAL250005000643	0	36	0.0	-61.72	306.64	-2.08	-63.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)N=N1	REAL250005000644	0	36	0.0	-74.60	305.97	-1.00	-75.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)N=N1	REAL250005000645	0	36	0.0	-74.43	304.10	-0.68	-75.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)N=N1	REAL250005000646	0	35	0.0	-70.21	303.20	-2.48	-72.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)N=N1	REAL250005000647	0	36	0.0	-74.78	315.08	-1.57	-76.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)N=N1	REAL250005000648	0	38	0.0	-57.55	315.46	-1.04	-58.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)N=N1	REAL250005000649	0	38	0.0	-64.31	321.57	-1.90	-66.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)N=N1	REAL250005000650	0	36	0.0	-48.42	305.99	-1.09	-49.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)N=N1	REAL250005000651	0	36	0.0	-61.65	309.36	-0.94	-62.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=N1	REAL250005000652	0	33	0.0	-78.34	294.99	-2.26	-80.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=N1	REAL250005000653	0	33	0.0	-62.32	290.20	-1.57	-63.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)N=N1	REAL250005000654	0	36	0.0	-46.19	301.67	-0.89	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)N=N1	REAL250005000655	0	35	0.0	-62.87	300.40	-1.46	-64.33
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000656	1	36	0.0	-52.96	313.44	-1.24	-54.20
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000657	1	36	0.0	-54.89	312.47	-0.98	-55.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000658	0	36	0.0	-51.01	313.87	-0.86	-51.87
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005000659	0	34	0.0	-50.11	300.51	-0.34	-50.45
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000660	0	36	0.0	-50.96	313.83	-0.85	-51.81
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005000661	0	32	0.0	-55.54	289.44	-0.82	-56.36
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000662	1	34	0.0	-55.67	310.45	-1.28	-56.95
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000663	0	34	0.0	-66.99	296.38	-0.77	-67.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000664	0	33	0.0	-78.56	293.31	-1.95	-80.51
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005000665	0	31	0.0	-56.70	286.38	-1.98	-58.68
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000666	0	33	0.0	-71.47	291.65	-2.07	-73.54
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005000667	0	32	0.0	-88.13	294.07	-1.47	-89.60
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000668	0	34	0.0	-55.93	302.28	-1.12	-57.05
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C1	REAL250005000669	0	34	0.0	-69.13	304.16	-0.30	-69.43
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000670	0	34	0.0	-79.65	305.85	-2.55	-82.20
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005000671	0	34	0.0	-53.17	301.58	-1.23	-54.40
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005000672	0	34	0.0	-80.39	304.32	-1.29	-81.68
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005000673	0	34	0.0	-47.72	294.93	-1.26	-48.98
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005000674	0	31	0.0	-67.28	284.53	-1.95	-69.23
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005000675	0	32	0.0	-53.48	289.80	-0.42	-53.90
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005000676	0	32	0.0	-54.21	287.40	-2.14	-56.35
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005000677	0	32	0.0	-48.94	281.80	-0.51	-49.45
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005000678	0	31	0.0	-51.75	280.31	-1.18	-52.93
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005000679	0	34	0.0	-74.72	297.87	-0.48	-75.20
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005000680	0	30	0.0	-76.46	279.64	-2.60	-79.06
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005000681	0	34	0.0	-68.98	297.74	-0.49	-69.47
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000682	1	27	0.0	-55.90	257.69	-3.42	-59.32
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000683	1	33	0.0	-54.56	292.24	-1.67	-56.23
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000684	1	36	0.0	-54.00	314.79	-1.35	-55.35
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005000685	0	33	0.0	-82.16	301.14	-1.81	-83.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000687	1	30	0.0	-53.10	274.81	-2.49	-55.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000689	0	27	0.0	-53.23	258.32	-2.06	-55.29
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005000691	1	34	0.0	-61.17	300.03	-1.53	-62.70
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005000692	0	36	0.0	-84.02	322.64	-1.03	-85.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000694	0	30	0.0	-65.90	279.86	-1.51	-67.41
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005000695	0	32	0.0	-47.79	288.27	-0.36	-48.15
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N)C1CC1	REAL250005000696	1	34	0.0	-57.38	302.14	-1.05	-58.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000697	0	30	0.0	-52.85	275.29	-2.53	-55.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000698	1	36	0.0	-56.80	312.81	-1.28	-58.08
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005000699	0	31	0.0	-65.88	279.52	-1.22	-67.10
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005000700	0	31	0.0	-76.07	295.56	-5.53	-81.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005000701	0	34	0.0	-51.59	311.68	0.35	-51.24
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005000702	0	34	0.0	-62.53	311.55	0.05	-62.48
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000703	0	33	0.0	-49.60	297.17	-0.70	-50.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000704	0	36	0.0	-62.60	318.71	-0.13	-62.73
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005000705	0	31	0.0	-47.82	288.64	-0.38	-48.20
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000706	1	27	0.0	-54.05	255.92	-3.25	-57.30
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005000707	0	34	0.0	-48.77	297.82	-0.23	-49.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000708	0	30	0.0	-50.24	273.83	-1.43	-51.67
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000709	1	33	0.0	-53.47	290.89	-1.56	-55.03
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005000710	0	31	0.0	-50.80	280.34	-1.07	-51.87
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005000711	0	34	0.0	-50.19	299.21	-0.34	-50.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000712	1	27	0.0	-53.93	255.95	-3.25	-57.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000713	1	33	0.0	-52.67	290.87	-1.56	-54.23
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000714	1	36	0.0	-55.13	310.31	-1.04	-56.17
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005000715	0	32	0.0	-79.07	291.61	-0.45	-79.52
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005000716	0	34	0.0	-48.37	299.00	-0.22	-48.59
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005000717	0	32	0.0	-73.72	291.29	-1.78	-75.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000718	0	30	0.0	-51.55	279.99	-1.21	-52.76
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005000719	0	31	0.0	-76.30	284.49	-2.18	-78.48
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000720	1	33	0.0	-54.95	297.64	-1.84	-56.79
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005000721	1	29	0.0	-49.41	280.71	-1.26	-50.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000722	1	34	0.0	-57.09	309.78	-3.54	-60.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000723	0	30	0.0	-51.94	275.21	-1.55	-53.49
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000724	1	36	0.0	-54.98	319.17	-1.07	-56.05
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000725	0	30	0.0	-71.72	275.52	-2.70	-74.42
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CC[NH2+]C1	REAL250005000726	0	34	0.0	-66.11	299.76	-0.87	-66.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000727	0	30	0.0	-50.85	273.94	-2.42	-53.27
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000728	0	30	0.0	-50.82	273.94	-2.42	-53.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000729	0	36	0.0	-51.52	310.39	-1.21	-52.73
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005000730	1	31	0.0	-56.75	280.49	-1.96	-58.71
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005000731	1	32	0.0	-48.05	289.02	-2.62	-50.67
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)CCC[NH2+]1	REAL250005000732	0	34	0.0	-53.10	298.30	-0.50	-53.60
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005000733	1	32	0.0	-48.32	289.01	-2.62	-50.94
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005000734	0	31	0.0	-72.31	291.94	-2.91	-75.22
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000735	0	36	0.0	-73.25	314.08	-1.39	-74.64
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000736	0	33	0.0	-75.16	297.60	-1.86	-77.02
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000737	0	33	0.0	-70.02	290.20	-2.21	-72.23
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005000738	0	31	0.0	-65.32	286.49	-1.35	-66.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000739	1	30	0.0	-53.07	274.77	-2.49	-55.56
N#CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005000740	0	34	0.0	-49.72	299.66	-0.68	-50.40
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000742	0	36	0.0	-79.38	304.58	-1.37	-80.75
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C#N)C[NH2+]C1	REAL250005000743	0	31	0.0	-64.86	282.89	-1.66	-66.52
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C#N	REAL250005000744	0	31	0.0	-72.27	285.30	-3.01	-75.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005004465	0	40	0.0	-58.05	317.20	1.66	-56.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005004466	0	35	0.0	-37.77	290.71	1.11	-36.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005004467	1	37	0.0	-43.77	302.44	0.52	-43.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004468	1	39	0.0	-43.45	313.15	0.29	-43.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005004469	0	34	0.0	-49.66	280.70	0.18	-49.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005004470	0	41	0.0	-58.40	327.72	2.24	-56.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005004471	0	34	0.0	-61.20	295.86	-3.97	-65.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005004472	0	39	0.0	-57.72	312.94	-1.18	-58.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005004473	0	37	0.0	-37.56	311.99	1.91	-35.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005004474	0	40	0.0	-54.87	313.63	0.43	-54.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005004475	0	37	0.0	-47.26	311.86	1.61	-45.65
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004477	0	36	0.0	-35.59	297.48	0.87	-34.72
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004478	0	39	0.0	-47.36	319.04	1.44	-45.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005004479	0	34	0.0	-35.52	290.31	1.06	-34.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005004480	0	37	0.0	-36.04	299.52	1.23	-34.81
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004481	1	37	0.0	-44.00	321.20	0.18	-43.82
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004482	1	36	0.0	-40.85	291.67	-0.44	-41.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005004483	0	34	0.0	-38.42	281.82	0.34	-38.08
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005004485	0	37	0.0	-36.07	299.52	1.24	-34.83
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004486	1	37	0.0	-44.03	321.19	0.19	-43.84
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004487	1	36	0.0	-40.88	291.28	-0.44	-41.32
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004488	1	39	0.0	-40.71	310.57	0.54	-40.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005004489	0	35	0.0	-64.49	293.44	1.01	-63.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005004490	0	37	0.0	-35.37	301.06	1.28	-34.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005004491	0	35	0.0	-58.57	291.60	-0.33	-58.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005004492	0	34	0.0	-60.44	284.76	-0.62	-61.06
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004493	1	36	0.0	-40.83	297.96	-0.27	-41.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005004494	1	32	0.0	-37.19	282.40	0.21	-36.98
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004495	1	37	0.0	-43.09	310.13	-1.98	-45.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004496	1	39	0.0	-40.87	319.44	0.51	-40.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005004498	0	40	0.0	-45.77	317.13	1.65	-44.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005004499	0	40	0.0	-48.97	313.26	1.33	-47.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005004500	0	40	0.0	-39.50	313.24	1.56	-37.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005004501	0	37	0.0	-50.62	300.07	0.69	-49.93
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC[NH2+]C1	REAL250005004502	0	40	0.0	-45.39	314.66	1.97	-43.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005004504	0	40	0.0	-70.80	320.14	0.63	-70.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005004505	0	40	0.0	-54.86	313.62	0.43	-54.43
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004506	0	39	0.0	-37.88	310.71	0.32	-37.56
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005004508	1	34	0.0	-46.04	282.18	-0.50	-46.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005004510	0	37	0.0	-41.80	299.54	1.14	-40.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005004511	0	38	0.0	-36.39	308.57	-0.45	-36.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005004514	0	34	0.0	-57.25	292.25	-1.47	-58.72
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004515	0	39	0.0	-57.38	314.31	0.15	-57.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004516	0	36	0.0	-59.21	297.92	-0.29	-59.50
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC[NH2+]1	REAL250005004517	0	41	0.0	-39.63	329.37	2.74	-36.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005004518	0	40	0.0	-35.11	311.23	1.73	-33.38
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004519	0	36	0.0	-36.88	290.81	-0.43	-37.31
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005004521	0	34	0.0	-73.81	300.39	-0.64	-74.45
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005004522	0	38	0.0	-40.14	304.58	1.26	-38.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005004523	0	34	0.0	-52.08	287.46	0.23	-51.85
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004524	0	39	0.0	-55.49	312.51	-1.48	-56.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005004525	0	37	0.0	-37.09	301.35	0.74	-36.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005004528	0	38	0.0	-53.94	311.49	1.34	-52.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005004530	0	39	0.0	-62.80	304.89	0.09	-62.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005004531	0	38	0.0	-53.54	313.50	1.54	-52.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005004532	0	34	0.0	-49.55	283.21	-0.10	-49.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004533	0	34	0.0	-57.43	290.88	-1.72	-59.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004534	0	32	0.0	-39.48	286.06	0.85	-38.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005004535	0	41	0.0	-41.29	333.49	2.62	-38.67
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005004536	0	35	0.0	-63.80	307.80	-1.52	-65.32
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004540	0	41	0.0	-55.55	331.33	-0.07	-55.62
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004541	1	42	0.0	-40.30	333.34	0.89	-39.41
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004542	0	39	0.0	-36.90	319.60	1.79	-35.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC1	REAL250005004543	0	37	0.0	-43.20	298.08	1.22	-41.98
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004544	0	36	0.0	-36.06	297.21	0.87	-35.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004545	0	39	0.0	-35.82	318.70	1.63	-34.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004546	0	37	0.0	-34.05	307.19	1.59	-32.46
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005004547	0	38	0.0	-63.51	311.48	0.23	-63.28
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004548	0	40	0.0	-51.69	315.90	1.52	-50.17
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005004549	0	37	0.0	-58.71	300.96	0.97	-57.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005004550	0	35	0.0	-58.58	291.60	-0.33	-58.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005004552	0	37	0.0	-39.53	299.20	0.05	-39.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005004553	0	38	0.0	-41.32	305.61	-0.57	-41.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005004554	1	37	0.0	-40.69	307.90	0.51	-40.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005004555	0	40	0.0	-60.15	323.39	1.75	-58.40
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004557	1	40	0.0	-40.72	332.28	1.07	-39.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005004558	0	35	0.0	-58.55	291.60	-0.34	-58.89
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004559	0	42	0.0	-36.57	324.11	0.80	-35.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005004560	0	40	0.0	-49.36	313.18	1.43	-47.93
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005004561	1	37	0.0	-41.37	304.36	0.31	-41.06
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004562	0	36	0.0	-51.11	297.59	0.74	-50.37
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004564	0	36	0.0	-37.30	294.38	0.71	-36.59
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005004565	0	34	0.0	-59.26	284.19	-0.65	-59.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005004566	0	40	0.0	-43.17	312.29	1.74	-41.43
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005004567	0	36	0.0	-57.04	292.13	-0.51	-57.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005004569	0	37	0.0	-39.94	308.96	1.31	-38.63
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005004570	0	40	0.0	-63.49	310.85	1.42	-62.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004571	0	40	0.0	-36.72	320.84	1.76	-34.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005004572	0	40	0.0	-49.80	310.55	1.51	-48.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005004573	0	36	0.0	-63.14	312.79	-0.58	-63.72
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004574	0	39	0.0	-60.73	323.19	1.64	-59.09
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004577	1	42	0.0	-41.00	337.02	1.03	-39.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005004578	0	40	0.0	-58.19	320.90	0.68	-57.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005004579	0	41	0.0	-55.46	315.83	1.79	-53.67
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004580	0	42	0.0	-36.57	324.11	0.79	-35.78
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005004581	1	32	0.0	-36.24	282.62	0.25	-35.99
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004582	0	37	0.0	-39.27	296.46	1.02	-38.25
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004584	1	40	0.0	-47.00	320.22	0.70	-46.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005004585	1	38	0.0	-41.73	311.19	-1.63	-43.36
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004586	0	42	0.0	-38.00	328.72	0.95	-37.05
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005004588	0	35	0.0	-37.17	287.81	-2.38	-39.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005004589	1	36	0.0	-39.63	287.67	-0.42	-40.05
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004590	0	37	0.0	-36.92	308.50	-1.88	-38.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005004591	0	38	0.0	-53.29	308.29	1.72	-51.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005004592	1	34	0.0	-40.72	287.16	-0.15	-40.87
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004593	1	40	0.0	-47.41	314.53	0.63	-46.78
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004594	0	40	0.0	-49.30	314.26	1.12	-48.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005004595	0	36	0.0	-70.52	312.48	-0.54	-71.06
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004596	1	38	0.0	-50.50	315.60	-1.54	-52.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005004597	0	38	0.0	-69.26	312.24	-0.67	-69.93
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004598	0	36	0.0	-62.06	297.12	-0.51	-62.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005004599	0	41	0.0	-54.61	324.85	1.81	-52.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005004600	0	40	0.0	-54.05	323.99	1.89	-52.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC1	REAL250005004601	0	34	0.0	-44.27	286.25	0.96	-43.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004602	1	39	0.0	-40.87	319.45	0.50	-40.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005004604	1	38	0.0	-45.91	309.48	-3.34	-49.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005004606	0	36	0.0	-41.65	297.95	-1.20	-42.85
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005004607	0	37	0.0	-61.48	301.19	-0.03	-61.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005004608	0	32	0.0	-60.14	275.65	0.11	-60.03
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005004609	0	35	0.0	-59.39	290.85	0.99	-58.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004610	1	34	0.0	-38.24	290.78	-0.52	-38.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005004612	0	41	0.0	-74.65	322.10	0.95	-73.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005004614	0	37	0.0	-55.28	299.41	0.95	-54.33
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005004615	0	38	0.0	-63.58	317.00	0.59	-62.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005004616	0	41	0.0	-54.79	329.83	2.18	-52.61
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005004617	0	41	0.0	-38.96	315.77	1.90	-37.06
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005004618	0	34	0.0	-48.25	296.80	-0.75	-49.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005004619	0	41	0.0	-36.07	323.39	2.14	-33.93
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004620	0	40	0.0	-55.57	320.23	1.56	-54.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005004621	0	41	0.0	-35.20	333.02	2.48	-32.72
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004623	1	38	0.0	-44.10	315.13	-1.56	-45.66
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004624	0	40	0.0	-38.32	309.68	1.69	-36.63
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004625	0	40	0.0	-55.55	320.23	1.57	-53.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005004626	0	34	0.0	-68.86	302.98	-0.46	-69.32
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005004627	0	37	0.0	-37.09	301.35	0.74	-36.35
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005004628	0	37	0.0	-37.10	301.85	0.74	-36.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005004629	0	37	0.0	-36.55	307.00	1.28	-35.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[NH2+]1	REAL250005004630	0	40	0.0	-38.06	314.35	1.77	-36.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005004631	0	34	0.0	-45.93	295.17	-0.80	-46.73
CC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]C1	REAL250005004632	0	40	0.0	-35.72	320.84	1.74	-33.98
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004633	1	39	0.0	-43.53	306.13	0.14	-43.39
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005004634	0	41	0.0	-36.94	328.52	2.12	-34.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005004635	0	37	0.0	-48.28	305.32	1.04	-47.24
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]C1	REAL250005004636	0	40	0.0	-40.34	313.31	1.51	-38.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005004637	0	37	0.0	-61.90	313.20	-1.63	-63.53
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005004638	0	38	0.0	-38.83	309.42	1.81	-37.02
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005004639	0	41	0.0	-40.70	316.20	2.05	-38.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005004641	0	38	0.0	-62.66	316.83	0.57	-62.09
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004642	0	37	0.0	-61.07	308.88	0.19	-60.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005004643	0	40	0.0	-66.88	327.81	0.94	-65.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005004644	0	37	0.0	-64.03	305.56	0.09	-63.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005004645	0	37	0.0	-48.59	300.77	-0.09	-48.68
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004646	1	36	0.0	-35.62	309.63	-0.89	-36.51
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005004647	0	41	0.0	-55.51	337.67	1.36	-54.15
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)[NH2+]1	REAL250005004648	0	40	0.0	-33.65	320.52	1.92	-31.73
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005004649	0	41	0.0	-39.18	316.53	1.71	-37.47
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005004650	0	41	0.0	-62.90	320.17	2.66	-60.24
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005004651	0	41	0.0	-56.81	324.28	1.84	-54.97
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004652	0	39	0.0	-58.23	316.37	0.52	-57.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005004653	0	37	0.0	-58.30	306.85	0.42	-57.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004654	0	36	0.0	-48.27	301.87	0.90	-47.37
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005004655	1	41	0.0	-45.29	323.09	1.18	-44.11
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005004656	0	40	0.0	-62.46	320.15	0.62	-61.84
CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1CC[NH2+]C1	REAL250005004658	0	40	0.0	-59.69	319.98	1.43	-58.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005004659	0	40	0.0	-37.61	321.83	1.41	-36.20
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005004660	0	40	0.0	-36.75	321.93	1.48	-35.27
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005004661	0	38	0.0	-44.84	309.68	-1.26	-46.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005004662	1	35	0.0	-45.65	292.41	-0.03	-45.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005004663	0	33	0.0	-61.28	286.41	-0.98	-62.26
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004664	0	42	0.0	-63.00	328.28	1.10	-61.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005004665	1	40	0.0	-41.90	319.44	1.02	-40.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005004667	0	41	0.0	-39.58	324.59	1.98	-37.60
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005004668	0	40	0.0	-60.87	320.43	0.48	-60.39
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004669	1	40	0.0	-43.11	331.99	-1.01	-44.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005004670	0	40	0.0	-37.52	321.82	1.43	-36.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005004671	0	38	0.0	-63.14	313.81	-1.62	-64.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004672	0	37	0.0	-47.87	314.67	1.46	-46.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005004673	0	40	0.0	-60.18	317.18	1.64	-58.54
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004674	1	42	0.0	-38.74	325.82	0.98	-37.76
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005004675	0	40	0.0	-62.44	320.15	0.62	-61.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005004678	0	36	0.0	-76.78	313.39	-0.64	-77.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005004679	1	33	0.0	-77.14	294.89	-1.41	-78.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005004680	0	37	0.0	-53.71	300.54	-0.10	-53.81
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005004681	0	41	0.0	-53.84	322.55	2.32	-51.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005004682	0	41	0.0	-39.03	312.05	1.26	-37.77
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005004683	0	41	0.0	-38.62	327.02	2.94	-35.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005004685	0	35	0.0	-62.20	297.07	0.10	-62.10
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005004686	1	38	0.0	-50.62	315.33	0.88	-49.74
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004688	0	42	0.0	-38.30	332.70	1.08	-37.22
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)O1	REAL250005004689	0	38	0.0	-43.88	305.88	0.16	-43.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005004690	0	34	0.0	-63.68	299.14	-2.51	-66.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005004690	1	34	0.0	-79.37	299.04	-2.51	-81.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005004691	0	40	0.0	-34.07	317.49	1.95	-32.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005004692	0	41	0.0	-62.48	323.33	1.84	-60.64
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004694	0	39	0.0	-37.85	310.71	0.32	-37.53
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004695	0	39	0.0	-36.59	308.21	0.41	-36.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005004696	0	40	0.0	-34.09	317.48	1.95	-32.14
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005004697	0	38	0.0	-42.73	312.90	1.16	-41.57
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004698	0	42	0.0	-38.29	332.70	1.08	-37.21
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005004699	0	40	0.0	-60.18	317.19	1.66	-58.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005004701	0	38	0.0	-60.48	310.35	1.47	-59.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005004702	0	41	0.0	-51.65	330.40	1.81	-49.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005004703	0	41	0.0	-40.24	327.51	2.58	-37.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005004704	0	38	0.0	-40.40	300.49	-1.71	-42.11
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004705	0	36	0.0	-38.00	294.05	-0.20	-38.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004706	0	36	0.0	-37.98	294.05	-0.21	-38.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005004707	0	37	0.0	-46.47	301.71	-0.07	-46.54
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005004708	1	41	0.0	-42.36	326.38	1.69	-40.67
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005004709	0	36	0.0	-68.35	303.18	-2.22	-70.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005004712	0	41	0.0	-64.00	329.58	2.06	-61.94
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004714	0	37	0.0	-63.74	316.93	-0.65	-64.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004717	1	36	0.0	-40.85	297.97	-0.28	-41.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005004718	0	40	0.0	-49.48	315.57	1.27	-48.21
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004719	0	36	0.0	-63.81	302.29	-0.47	-64.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005004720	0	37	0.0	-43.70	301.77	0.41	-43.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005004721	0	38	0.0	-52.81	307.44	0.26	-52.55
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005004722	0	38	0.0	-65.08	306.73	1.34	-63.74
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005004723	0	38	0.0	-63.35	312.88	-1.65	-65.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005004724	0	41	0.0	-55.49	321.33	1.24	-54.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005004725	0	38	0.0	-63.09	305.67	1.67	-61.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005004726	0	41	0.0	-50.72	322.59	1.89	-48.83
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005004727	0	37	0.0	-61.76	303.38	-0.11	-61.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005004728	0	38	0.0	-64.15	315.90	0.81	-63.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005004729	1	35	0.0	-64.87	303.40	0.57	-64.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005004730	0	41	0.0	-62.20	328.81	1.24	-60.96
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005004731	0	40	0.0	-48.80	316.76	1.30	-47.50
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005004732	0	40	0.0	-60.24	321.57	0.52	-59.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005004733	0	38	0.0	-49.26	306.79	1.29	-47.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005004734	0	41	0.0	-64.28	316.26	2.06	-62.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005004735	0	38	0.0	-50.24	311.39	1.37	-48.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005004736	0	37	0.0	-69.38	308.15	0.12	-69.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005004737	0	37	0.0	-63.81	311.38	0.17	-63.64
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005004738	0	35	0.0	-69.84	295.82	0.14	-69.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005004739	0	41	0.0	-47.55	321.56	1.07	-46.48
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005004740	0	35	0.0	-52.98	291.03	0.80	-52.18
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004742	1	38	0.0	-35.85	307.97	-0.19	-36.04
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005004743	0	38	0.0	-36.88	303.38	1.46	-35.42
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005004744	1	41	0.0	-44.22	324.20	1.82	-42.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005004745	0	37	0.0	-75.66	322.01	-0.84	-76.50
CC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C[NH2+]1	REAL250005004746	0	37	0.0	-52.46	302.01	0.89	-51.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=NO1	REAL250005004747	1	37	0.0	-50.30	315.92	-3.09	-53.39
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=NO1	REAL250005004748	1	37	0.0	-50.46	315.91	-3.09	-53.55
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004749	0	37	0.0	-48.00	316.36	-2.74	-50.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=NO1	REAL250005004750	0	35	0.0	-46.74	301.88	-2.16	-48.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004751	0	37	0.0	-48.32	316.35	-2.74	-51.06
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=NO1	REAL250005004752	0	33	0.0	-54.74	291.93	-2.65	-57.39
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004753	1	35	0.0	-51.73	311.57	-3.02	-54.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=NO1	REAL250005004754	0	35	0.0	-61.95	302.36	-2.49	-64.44
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=NO1	REAL250005004755	0	34	0.0	-73.92	294.43	-3.72	-77.64
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=NO1	REAL250005004756	0	32	0.0	-54.45	288.88	-3.85	-58.30
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=NO1	REAL250005004757	0	34	0.0	-47.30	289.44	-3.68	-50.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=NO1	REAL250005004758	0	33	0.0	-84.63	296.56	-3.29	-87.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=NO1	REAL250005004759	0	35	0.0	-51.78	303.40	-2.85	-54.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)C1	REAL250005004760	0	35	0.0	-65.79	306.63	-2.16	-67.95
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004761	0	35	0.0	-74.99	306.97	-4.38	-79.37
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=NO1	REAL250005004762	0	35	0.0	-66.32	307.37	-3.08	-69.40
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=NO1	REAL250005004763	0	35	0.0	-76.43	306.79	-3.14	-79.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=NO1	REAL250005004764	0	35	0.0	-45.86	297.57	-3.15	-49.01
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=NO1	REAL250005004765	0	32	0.0	-62.99	285.66	-3.75	-66.74
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=NO1	REAL250005004766	0	33	0.0	-50.57	287.61	-2.52	-53.09
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=NO1	REAL250005004767	0	33	0.0	-52.89	288.51	-3.99	-56.88
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=NO1	REAL250005004768	0	33	0.0	-50.53	286.02	-2.55	-53.08
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=NO1	REAL250005004769	0	32	0.0	-47.90	281.41	-2.92	-50.82
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=NO1	REAL250005004770	0	35	0.0	-71.53	300.33	-2.34	-73.87
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=NO1	REAL250005004773	0	31	0.0	-71.88	280.75	-4.34	-76.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=NO1	REAL250005004774	0	35	0.0	-66.59	300.21	-2.36	-68.95
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=NO1	REAL250005004775	1	34	0.0	-51.08	293.38	-3.40	-54.48
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=NO1	REAL250005004776	1	37	0.0	-50.30	315.91	-3.09	-53.39
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=NO1	REAL250005004777	0	34	0.0	-76.98	302.25	-3.55	-80.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004779	1	31	0.0	-50.50	277.26	-4.34	-54.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=NO1	REAL250005004783	1	35	0.0	-58.02	301.15	-3.27	-61.29
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])=NO1	REAL250005004784	0	37	0.0	-78.86	323.75	-2.77	-81.63
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004786	0	31	0.0	-61.56	280.99	-3.26	-64.82
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=NO1	REAL250005004787	0	33	0.0	-45.09	290.86	-2.19	-47.28
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=NO1	REAL250005004788	1	35	0.0	-55.50	301.82	-2.78	-58.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=NO1	REAL250005004789	0	31	0.0	-48.85	276.40	-4.31	-53.16
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004790	1	37	0.0	-53.88	313.94	-3.02	-56.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=NO1	REAL250005004791	0	32	0.0	-60.84	281.47	-3.10	-63.94
CC1=NC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=NO1	REAL250005004792	0	32	0.0	-71.48	296.66	-7.27	-78.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=NO1	REAL250005004793	0	35	0.0	-47.88	312.79	-1.40	-49.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=NO1	REAL250005004794	0	35	0.0	-58.08	312.66	-1.69	-59.77
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=NO1	REAL250005004795	0	34	0.0	-45.86	298.29	-2.45	-48.31
CC1=NC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=NO1	REAL250005004796	0	37	0.0	-58.28	319.84	-1.87	-60.15
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=NO1	REAL250005004797	0	32	0.0	-45.82	291.11	-2.25	-48.07
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=NO1	REAL250005004798	0	35	0.0	-46.25	300.31	-2.07	-48.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004799	0	31	0.0	-48.20	276.32	-3.29	-51.49
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=NO1	REAL250005004800	1	34	0.0	-51.03	293.37	-3.40	-54.43
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=NO1	REAL250005004801	0	32	0.0	-47.81	281.43	-2.91	-50.72
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=NO1	REAL250005004802	0	35	0.0	-46.22	300.33	-2.06	-48.28
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=NO1	REAL250005004803	1	34	0.0	-51.11	293.38	-3.41	-54.52
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004804	1	37	0.0	-51.03	311.39	-2.77	-53.80
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=NO1	REAL250005004805	0	33	0.0	-76.28	294.24	-2.29	-78.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=NO1	REAL250005004806	0	35	0.0	-46.26	301.64	-2.10	-48.36
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=NO1	REAL250005004807	0	33	0.0	-69.56	292.40	-3.64	-73.20
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004808	0	31	0.0	-47.95	281.12	-2.96	-50.91
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=NO1	REAL250005004809	0	32	0.0	-71.62	285.60	-3.92	-75.54
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004810	1	34	0.0	-51.04	298.76	-3.58	-54.62
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=NO1	REAL250005004811	1	30	0.0	-48.95	281.94	-3.09	-52.04
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004812	1	35	0.0	-53.23	310.94	-5.28	-58.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004813	0	31	0.0	-48.18	276.32	-3.28	-51.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004814	1	37	0.0	-51.03	320.26	-2.80	-53.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=NO1	REAL250005004815	0	31	0.0	-67.30	276.64	-4.45	-71.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=NO1	REAL250005004816	0	35	0.0	-61.83	300.88	-2.62	-64.45
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=NO1	REAL250005004817	0	31	0.0	-48.79	276.40	-4.31	-53.10
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=NO1	REAL250005004818	0	31	0.0	-49.05	276.40	-4.31	-53.36
CC1=NC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=NO1	REAL250005004819	0	37	0.0	-47.75	311.51	-2.99	-50.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=NO1	REAL250005004821	1	32	0.0	-57.03	282.99	-3.80	-60.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=NO1	REAL250005004823	0	35	0.0	-52.16	300.77	-2.35	-54.51
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=NO1	REAL250005004825	0	32	0.0	-67.79	293.05	-4.78	-72.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=NO1	REAL250005004826	0	37	0.0	-68.44	314.85	-3.37	-71.81
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=NO1	REAL250005004827	0	34	0.0	-70.62	298.72	-3.60	-74.22
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=NO1	REAL250005004828	0	34	0.0	-46.43	291.67	-3.73	-50.16
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=NO1	REAL250005004829	0	32	0.0	-60.97	287.56	-3.08	-64.05
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004830	1	31	0.0	-50.57	277.27	-4.35	-54.92
CC1=NC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=NO1	REAL250005004831	0	35	0.0	-47.03	302.16	-2.56	-49.59
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=NO1	REAL250005004834	0	37	0.0	-74.75	305.70	-3.21	-77.96
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=NO1	REAL250005004835	0	32	0.0	-60.70	284.01	-3.41	-64.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004836	0	32	0.0	-68.91	291.64	-5.04	-73.95
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004837	1	30	0.0	-50.04	286.87	-2.46	-52.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=NO1	REAL250005004838	0	37	0.0	-47.28	320.40	-1.52	-48.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250005004839	0	35	0.0	-54.94	300.50	-2.10	-57.04
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004840	0	34	0.0	-46.45	298.00	-2.44	-48.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004841	0	37	0.0	-46.11	319.50	-1.68	-47.79
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=NO1	REAL250005004842	0	35	0.0	-44.36	307.99	-1.73	-46.09
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=NO1	REAL250005004843	0	35	0.0	-70.21	301.77	-2.33	-72.54
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=NO1	REAL250005004844	0	33	0.0	-69.73	292.40	-3.64	-73.37
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=NO1	REAL250005004846	0	35	0.0	-50.76	301.22	-3.20	-53.96
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=NO1	REAL250005004847	1	35	0.0	-50.70	308.70	-2.79	-53.49
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=NO1	REAL250005004849	0	33	0.0	-69.80	292.40	-3.64	-73.44
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=NO1	REAL250005004850	1	35	0.0	-54.11	299.50	-2.98	-57.09
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004851	0	34	0.0	-62.35	298.38	-2.57	-64.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004852	0	34	0.0	-49.26	292.58	-2.59	-51.85
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=NO1	REAL250005004853	0	32	0.0	-70.59	285.05	-3.95	-74.54
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=NO1	REAL250005004854	0	34	0.0	-68.40	292.94	-3.82	-72.22
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004856	0	37	0.0	-71.88	323.99	-1.67	-73.55
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=NO1	REAL250005004857	1	30	0.0	-45.31	282.39	-3.08	-48.39
CC1=NC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=NO1	REAL250005004858	0	35	0.0	-49.95	297.25	-2.28	-52.23
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=NO1	REAL250005004860	0	33	0.0	-45.99	288.52	-5.74	-51.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004861	0	35	0.0	-47.06	309.30	-5.18	-52.24
CC1=NC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=NO1	REAL250005004862	1	32	0.0	-51.18	287.96	-3.45	-54.63
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=NO1	REAL250005004863	0	34	0.0	-73.61	297.92	-3.82	-77.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004864	0	31	0.0	-48.14	276.33	-3.28	-51.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250005004865	0	32	0.0	-55.20	287.05	-2.35	-57.55
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004866	1	37	0.0	-51.02	320.26	-2.80	-53.82
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=NO1	REAL250005004869	0	35	0.0	-72.70	301.94	-3.33	-76.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=NO1	REAL250005004870	0	30	0.0	-71.71	276.48	-3.21	-74.92
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=NO1	REAL250005004871	0	33	0.0	-70.89	291.65	-2.29	-73.18
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004872	1	32	0.0	-50.58	290.50	-3.81	-54.39
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=NO1	REAL250005004875	0	35	0.0	-63.54	300.35	-2.40	-65.94
CC1=NC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])=NO1	REAL250005004876	0	32	0.0	-79.98	303.78	-3.76	-83.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=NO1	REAL250005004877	0	35	0.0	-46.84	302.16	-2.56	-49.40
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=NO1	REAL250005004878	0	35	0.0	-47.01	306.33	-2.77	-49.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=NO1	REAL250005004879	1	37	0.0	-54.29	306.65	-3.20	-57.49
CC1=NC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])=NO1	REAL250005004880	0	35	0.0	-72.78	314.00	-4.94	-77.72
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=NO1	REAL250005004881	0	35	0.0	-72.62	309.69	-3.12	-75.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=NO1	REAL250005004882	0	35	0.0	-75.34	306.39	-3.21	-78.55
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=NO1	REAL250005004883	0	35	0.0	-60.83	303.42	-3.34	-64.17
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004884	0	37	0.0	-69.51	317.17	-2.79	-72.30
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=NO1	REAL250005004885	0	35	0.0	-69.83	307.65	-2.89	-72.72
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004886	0	34	0.0	-59.18	302.68	-2.41	-61.59
CC1=NC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=NO1	REAL250005004888	1	33	0.0	-56.35	293.21	-3.34	-59.69
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=NO1	REAL250005004889	0	31	0.0	-72.34	287.22	-4.29	-76.63
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004890	0	35	0.0	-58.81	315.47	-1.85	-60.66
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=NO1	REAL250005004892	0	35	0.0	-64.83	301.79	-3.37	-68.20
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=NO1	REAL250005004893	0	33	0.0	-73.81	297.85	-3.20	-77.01
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=NO1	REAL250005004897	0	37	0.0	-48.04	311.51	-3.00	-51.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=NO1	REAL250005004898	0	37	0.0	-46.73	309.00	-2.90	-49.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004900	0	34	0.0	-47.90	294.86	-3.51	-51.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004901	0	34	0.0	-48.15	294.86	-3.51	-51.66
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=NO1	REAL250005004902	0	35	0.0	-60.52	301.80	-3.37	-63.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250005004905	1	34	0.0	-51.11	298.76	-3.58	-54.69
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=NO1	REAL250005004906	0	34	0.0	-74.48	302.40	-3.77	-78.25
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=NO1	REAL250005004907	0	35	0.0	-53.52	302.57	-2.89	-56.41
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=NO1	REAL250005004908	0	29	0.0	-69.13	269.60	-4.37	-73.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=NO1	REAL250005004909	0	35	0.0	-71.74	304.81	-3.40	-75.14
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=NO1	REAL250005004910	0	33	0.0	-81.81	296.62	-3.17	-84.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=NO1	REAL250005004911	0	33	0.0	-64.05	291.92	-2.51	-66.56
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=NO1	REAL250005004912	0	35	0.0	-61.25	302.21	-2.47	-63.72
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005004913	0	39	0.0	-73.65	330.55	0.25	-73.40
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005004914	1	36	0.0	-52.46	308.61	-0.85	-53.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004915	1	39	0.0	-51.96	326.93	-0.03	-51.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004917	0	36	0.0	-49.28	309.23	0.51	-48.77
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004919	0	39	0.0	-62.14	330.79	1.05	-61.09
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005004920	0	39	0.0	-50.26	326.20	0.04	-50.22
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005004921	1	36	0.0	-54.18	308.06	-0.50	-54.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004922	0	39	0.0	-49.86	325.95	1.01	-48.85
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005004923	1	36	0.0	-52.10	308.25	-0.79	-52.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004924	0	39	0.0	-47.92	330.92	1.64	-46.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004925	0	39	0.0	-48.25	326.12	1.02	-47.23
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005004926	0	39	0.0	-68.58	326.44	0.15	-68.43
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005004927	0	39	0.0	-50.82	326.04	0.35	-50.47
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005004928	0	39	0.0	-52.30	326.04	0.33	-51.97
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004929	1	39	0.0	-52.90	326.90	-0.03	-52.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004930	0	38	0.0	-49.58	336.67	2.14	-47.44
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250005004931	0	39	0.0	-50.15	325.98	1.02	-49.13
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005004932	0	38	0.0	-73.05	326.11	1.08	-71.97
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005004936	0	37	0.0	-71.40	319.24	0.22	-71.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004937	1	37	0.0	-54.86	312.35	0.39	-54.47
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004938	1	37	0.0	-52.44	313.00	0.14	-52.30
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004939	0	37	0.0	-49.46	313.45	0.48	-48.98
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005004940	0	35	0.0	-47.71	298.72	1.12	-46.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004941	0	37	0.0	-49.48	313.44	0.49	-48.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005004942	0	39	0.0	-88.09	323.29	0.97	-87.12
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005004943	0	38	0.0	-46.73	315.37	1.86	-44.87
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005004944	0	36	0.0	-82.51	309.80	0.60	-81.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCCC1	REAL250005004945	0	38	0.0	-59.05	312.33	1.76	-57.29
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005004946	0	36	0.0	-59.95	302.70	1.50	-58.45
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005004948	0	33	0.0	-60.64	288.96	0.61	-60.03
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005004949	0	36	0.0	-55.18	303.68	1.22	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005004950	0	39	0.0	-74.68	320.85	2.11	-72.57
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004951	1	35	0.0	-54.06	308.66	0.21	-53.85
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004952	0	40	0.0	-49.52	334.96	1.26	-48.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250005004953	0	32	0.0	-93.47	306.96	0.27	-93.20
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004954	0	40	0.0	-50.52	334.94	1.27	-49.25
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005004955	0	38	0.0	-69.47	321.77	1.88	-67.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004956	0	35	0.0	-62.09	298.40	0.82	-61.27
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005004957	0	36	0.0	-84.02	303.61	1.72	-82.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004958	0	34	0.0	-77.17	291.51	-0.50	-77.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004959	0	40	0.0	-75.44	321.88	0.32	-75.12
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004960	0	41	0.0	-48.46	322.34	0.96	-47.50
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004961	0	38	0.0	-67.53	314.53	1.03	-66.50
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004962	1	38	0.0	-64.76	338.18	0.95	-63.81
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005004963	0	32	0.0	-57.47	285.85	-0.63	-58.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004964	0	34	0.0	-50.02	289.89	-0.55	-50.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005004965	0	33	0.0	-90.84	293.63	-0.06	-90.90
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004966	0	35	0.0	-54.28	300.46	0.37	-53.91
CC(C)C(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C(C)[NH3+]	REAL250005004967	0	40	0.0	-75.29	316.84	0.76	-74.53
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004968	1	35	0.0	-59.97	316.67	0.17	-59.80
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004969	0	38	0.0	-83.33	312.87	0.52	-82.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005004970	0	39	0.0	-83.73	327.32	2.14	-81.59
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005004971	0	38	0.0	-58.32	313.31	2.03	-56.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C1	REAL250005004972	0	35	0.0	-68.53	303.71	1.07	-67.46
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005004973	0	32	0.0	-87.78	298.58	-0.72	-88.50
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004975	0	35	0.0	-78.35	304.05	-1.15	-79.50
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005004976	0	35	0.0	-69.18	304.51	0.16	-69.02
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005004977	0	36	0.0	-94.85	314.75	0.66	-94.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005004978	1	39	0.0	-60.61	326.38	1.33	-59.28
N#CC1(CS(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005004979	0	37	0.0	-92.52	326.18	2.30	-90.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005004980	0	38	0.0	-67.98	321.05	1.59	-66.39
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005004981	0	35	0.0	-80.63	303.88	0.08	-80.55
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005004982	0	35	0.0	-60.24	302.38	0.81	-59.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005004983	0	36	0.0	-62.69	306.25	-1.91	-64.60
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005004985	0	35	0.0	-50.72	294.53	0.11	-50.61
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005004986	0	38	0.0	-76.94	318.03	0.54	-76.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005004987	0	38	0.0	-53.43	307.15	0.52	-52.91
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005004988	0	38	0.0	-65.24	311.51	0.32	-64.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250005004989	0	41	0.0	-59.21	324.32	1.03	-58.18
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005004990	0	38	0.0	-79.44	318.90	0.60	-78.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]1	REAL250005004991	0	38	0.0	-73.78	318.43	1.59	-72.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005004992	0	32	0.0	-64.81	282.73	-0.52	-65.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005004993	0	37	0.0	-68.68	309.38	1.63	-67.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005004994	0	39	0.0	-46.69	330.53	2.47	-44.22
N#CC1(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005004995	0	39	0.0	-56.38	323.62	1.47	-54.91
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005004996	0	36	0.0	-78.03	305.25	-0.52	-78.55
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005004997	0	33	0.0	-53.60	284.50	0.70	-52.90
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005004998	0	39	0.0	-81.72	332.24	2.24	-79.48
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250005004999	0	37	0.0	-64.36	312.71	-0.60	-64.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005005000	0	33	0.0	-60.39	285.63	-0.77	-61.16
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)OC(C[NH3+])=C1	REAL250005005002	0	35	0.0	-91.60	316.16	-0.07	-91.67
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005003	0	35	0.0	-54.80	310.42	-0.63	-55.43
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005005004	0	38	0.0	-62.37	331.43	2.38	-59.99
N#CC1(CS(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005005005	0	39	0.0	-69.28	328.87	2.20	-67.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005005006	1	31	0.0	-63.70	289.20	-4.27	-67.97
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005005007	0	32	0.0	-65.88	294.18	-0.41	-66.29
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005005008	0	39	0.0	-67.30	319.14	1.83	-65.47
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005009	0	39	0.0	-72.72	334.85	2.13	-70.59
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005005010	0	41	0.0	-77.48	325.10	1.05	-76.43
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005005011	0	33	0.0	-51.05	283.06	0.70	-50.35
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005012	0	38	0.0	-63.17	319.93	1.47	-61.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005005013	0	36	0.0	-45.87	294.54	2.11	-43.76
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005005014	0	36	0.0	-69.81	297.84	0.99	-68.82
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005005015	0	36	0.0	-59.41	304.32	1.68	-57.73
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005005016	0	32	0.0	-50.65	278.51	0.31	-50.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005005017	0	35	0.0	-75.89	297.41	0.89	-75.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005005020	0	35	0.0	-97.21	315.35	1.19	-96.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005005021	0	35	0.0	-72.46	297.30	0.88	-71.58
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005022	1	34	0.0	-53.04	290.45	-0.17	-53.21
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005023	1	37	0.0	-52.57	313.29	0.15	-52.42
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005005024	0	34	0.0	-80.80	299.33	-0.32	-81.12
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005027	0	40	0.0	-52.61	326.46	1.92	-50.69
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005005029	0	40	0.0	-85.24	342.33	1.24	-84.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005005031	1	35	0.0	-63.09	298.23	-0.04	-63.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005005032	0	35	0.0	-86.07	315.35	1.18	-84.89
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005005033	0	37	0.0	-82.61	320.83	0.46	-82.15
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005005038	0	38	0.0	-72.51	315.08	1.59	-70.92
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005005039	0	33	0.0	-48.13	287.91	1.02	-47.11
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CC1)C1CC1	REAL250005005040	1	35	0.0	-61.76	298.91	0.44	-61.32
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005041	1	37	0.0	-59.24	311.29	0.25	-58.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005005042	0	32	0.0	-63.43	278.54	0.12	-63.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005005043	0	39	0.0	-76.05	325.62	2.16	-73.89
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005005044	0	32	0.0	-74.44	293.75	-4.04	-78.48
N#CC1(CS(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005005045	0	37	0.0	-71.98	310.83	-1.26	-73.24
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005005046	0	35	0.0	-50.68	309.89	1.82	-48.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005005047	0	38	0.0	-66.75	311.51	0.35	-66.40
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005005048	0	35	0.0	-61.43	309.75	1.54	-59.89
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005050	0	34	0.0	-48.77	295.36	0.79	-47.98
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005051	0	37	0.0	-61.52	316.91	1.36	-60.16
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005005052	0	32	0.0	-48.64	288.20	0.98	-47.66
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005005053	0	35	0.0	-49.08	297.41	1.16	-47.92
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005054	1	35	0.0	-57.17	319.10	0.11	-57.06
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005055	1	34	0.0	-53.79	290.47	-0.17	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005005056	0	32	0.0	-50.83	278.51	0.31	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005005058	0	35	0.0	-48.83	297.41	1.17	-47.66
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005059	1	35	0.0	-56.16	319.09	0.11	-56.05
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005060	1	34	0.0	-54.36	289.18	-0.52	-54.88
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005061	1	37	0.0	-53.15	308.48	0.46	-52.69
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005005062	0	33	0.0	-80.21	291.12	0.91	-79.30
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005005063	0	35	0.0	-47.92	298.57	1.12	-46.80
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250005005064	0	41	0.0	-76.91	337.51	2.31	-74.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005005065	0	33	0.0	-74.76	289.50	-0.41	-75.17
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005005066	0	32	0.0	-75.60	282.67	-0.69	-76.29
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250005005067	0	41	0.0	-80.88	337.51	2.32	-78.56
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005068	1	34	0.0	-53.33	295.85	-0.35	-53.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005005069	1	30	0.0	-49.97	280.28	0.13	-49.84
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005070	1	35	0.0	-55.40	308.00	-2.05	-57.45
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005071	1	37	0.0	-53.27	317.33	0.43	-52.84
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005005073	0	38	0.0	-75.45	315.08	1.57	-73.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]CC1	REAL250005005074	0	38	0.0	-61.95	311.15	1.27	-60.68
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]C1	REAL250005005075	0	38	0.0	-51.37	311.11	1.49	-49.88
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005076	0	35	0.0	-64.35	297.59	0.62	-63.73
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CC[NH2+]C1	REAL250005005077	0	38	0.0	-61.09	312.54	1.89	-59.20
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005005079	0	38	0.0	-87.39	318.03	0.55	-86.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005005080	0	38	0.0	-66.73	311.49	0.35	-66.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005081	0	37	0.0	-49.27	308.59	0.23	-49.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005005083	1	32	0.0	-63.05	280.08	-0.58	-63.63
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005085	0	35	0.0	-58.04	297.83	0.89	-57.15
N#CC1(CS(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005005086	0	36	0.0	-49.13	306.44	-0.53	-49.66
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005005089	0	32	0.0	-71.58	290.14	-1.55	-73.13
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005090	0	37	0.0	-71.55	311.92	-0.14	-71.69
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005092	0	34	0.0	-74.36	295.79	-0.37	-74.73
C=CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)CCC[NH2+]1	REAL250005005093	0	39	0.0	-56.63	327.80	2.67	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005005094	0	38	0.0	-48.36	309.43	1.56	-46.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005095	0	34	0.0	-49.24	288.68	-0.52	-49.76
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005005097	0	32	0.0	-91.44	298.28	-0.71	-92.15
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005005098	0	36	0.0	-57.98	303.95	1.08	-56.90
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005005099	0	32	0.0	-63.31	284.66	0.15	-63.16
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005100	0	37	0.0	-71.07	310.39	-1.56	-72.63
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005005101	0	35	0.0	-49.28	299.24	0.67	-48.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005005104	0	36	0.0	-68.04	309.38	1.26	-66.78
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005106	0	37	0.0	-77.69	302.78	0.02	-77.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005005107	0	36	0.0	-68.49	311.38	1.46	-67.03
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C[NH2+]C1	REAL250005005108	0	32	0.0	-57.71	281.66	-0.19	-57.90
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005005109	0	32	0.0	-74.36	288.76	-1.81	-76.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005461	0	45	0.0	-55.84	349.09	2.95	-52.89
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005462	0	45	0.0	-41.21	345.83	2.91	-38.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C1	REAL250005005463	0	43	0.0	-65.55	336.33	1.60	-63.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005464	0	45	0.0	-61.96	343.64	1.71	-60.25
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCCC1)C1CC1	REAL250005005465	1	43	0.0	-46.89	335.52	1.91	-44.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005466	0	45	0.0	-67.30	348.63	1.70	-65.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005467	0	42	0.0	-41.42	327.03	2.23	-39.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)CC1	REAL250005005468	0	43	0.0	-49.36	338.30	2.98	-46.38
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=CC[NH2+]C1	REAL250005005469	0	41	0.0	-66.06	327.16	2.33	-63.73
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005470	1	43	0.0	-41.71	342.28	1.70	-40.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005473	0	45	0.0	-52.68	353.38	3.12	-49.56
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005474	0	42	0.0	-66.27	337.93	1.23	-65.04
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005480	0	45	0.0	-41.26	345.56	2.02	-39.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005481	0	45	0.0	-41.22	345.56	2.02	-39.20
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005483	1	45	0.0	-44.33	349.47	1.94	-42.39
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250005005484	0	40	0.0	-62.67	320.32	1.15	-61.52
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005485	0	30	0.0	-71.43	287.49	-0.87	-72.30
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250005005486	0	28	0.0	-52.51	281.96	-1.04	-53.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005487	0	30	0.0	-45.37	285.88	-0.93	-46.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005488	0	28	0.0	-58.24	275.48	-0.74	-58.98
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CCC[NH2+]1	REAL250005005489	0	28	0.0	-45.69	274.47	-0.10	-45.79
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005490	0	27	0.0	-69.13	273.81	-1.53	-70.66
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005491	1	24	0.0	-49.94	251.49	-2.27	-52.21
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005492	1	30	0.0	-48.90	286.44	-0.60	-49.50
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005493	0	30	0.0	-74.35	295.31	-0.74	-75.09
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005494	1	27	0.0	-48.45	270.33	-1.54	-49.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005496	0	24	0.0	-46.99	252.50	-0.99	-47.98
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005498	0	27	0.0	-59.06	274.06	-0.44	-59.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005499	0	27	0.0	-46.63	269.47	-1.46	-48.09
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC[NH2+]C1	REAL250005005500	0	28	0.0	-58.46	274.52	-0.29	-58.75
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005501	0	30	0.0	-43.67	291.35	0.38	-43.29
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005502	0	28	0.0	-43.39	284.17	0.57	-42.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005503	1	24	0.0	-49.95	251.49	-2.27	-52.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005504	0	27	0.0	-45.98	269.38	-0.47	-46.45
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005505	1	30	0.0	-49.15	285.54	-0.92	-50.07
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)[C@@H]1CCC[NH2+]1	REAL250005005506	0	28	0.0	-46.65	275.66	-0.16	-46.81
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005507	1	24	0.0	-50.20	251.88	-2.35	-52.55
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005508	1	30	0.0	-49.24	285.14	-0.93	-50.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005509	0	27	0.0	-45.54	274.19	-0.14	-45.68
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C1	REAL250005005510	0	28	0.0	-69.38	278.69	-1.11	-70.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005511	1	30	0.0	-48.88	291.83	-0.77	-49.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005512	0	27	0.0	-46.00	269.39	-0.48	-46.48
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005513	0	27	0.0	-65.14	269.71	-1.62	-66.76
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005514	0	27	0.0	-46.67	269.47	-1.46	-48.13
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005515	0	27	0.0	-46.64	269.47	-1.46	-48.10
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CCC1	REAL250005005516	1	28	0.0	-54.92	276.02	-0.96	-55.88
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005517	0	28	0.0	-64.92	286.12	-1.84	-66.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005518	0	30	0.0	-68.56	291.79	-0.79	-69.35
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005519	0	30	0.0	-63.48	284.38	-1.14	-64.62
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005520	1	27	0.0	-48.43	270.33	-1.54	-49.97
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C[NH2+]C1	REAL250005005522	0	28	0.0	-58.66	277.09	-0.59	-59.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005523	0	28	0.0	-69.01	282.43	-2.04	-71.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005524	0	26	0.0	-47.53	279.94	0.36	-47.17
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005525	0	30	0.0	-44.22	291.07	0.37	-43.85
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005526	0	30	0.0	-60.09	291.45	0.25	-59.84
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005527	0	30	0.0	-44.62	286.63	0.32	-44.30
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C1	REAL250005005528	0	28	0.0	-68.04	278.06	-1.14	-69.18
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005529	0	30	0.0	-66.14	286.00	-1.00	-67.14
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC1	REAL250005005530	1	28	0.0	-49.00	281.02	-0.64	-49.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005531	0	30	0.0	-71.03	290.99	-1.00	-72.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005532	0	27	0.0	-45.98	269.39	-0.48	-46.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250005005533	0	28	0.0	-53.59	280.12	0.46	-53.13
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)C1=CC[NH2+]C1	REAL250005005534	0	26	0.0	-69.96	269.54	-0.42	-70.38
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005535	1	28	0.0	-46.09	284.64	-1.02	-47.11
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005538	0	30	0.0	-56.97	295.74	0.41	-56.56
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005544	0	30	0.0	-45.64	287.92	-0.66	-46.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005545	0	30	0.0	-45.67	287.92	-0.66	-46.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005547	1	30	0.0	-48.85	291.83	-0.77	-49.62
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250005005548	0	25	0.0	-66.84	262.67	-1.57	-68.41
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250005005549	0	36	0.0	-69.93	309.12	0.27	-69.66
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250005005550	0	34	0.0	-51.36	305.40	0.04	-51.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250005005551	0	36	0.0	-43.32	307.50	0.21	-43.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250005005552	0	34	0.0	-60.97	303.35	0.10	-60.87
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250005005553	0	34	0.0	-43.16	296.12	1.04	-42.12
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250005005554	0	33	0.0	-67.87	295.45	-0.38	-68.25
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250005005555	1	30	0.0	-47.28	273.12	-1.13	-48.41
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250005005556	1	36	0.0	-46.76	308.07	0.54	-46.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250005005557	0	36	0.0	-73.23	316.94	0.41	-72.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005558	1	33	0.0	-47.75	295.00	-0.56	-48.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005560	0	30	0.0	-44.60	274.14	0.16	-44.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005562	0	33	0.0	-57.18	295.69	0.71	-56.47
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250005005563	0	33	0.0	-45.22	291.10	-0.31	-45.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250005005564	0	34	0.0	-58.31	299.18	0.69	-57.62
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250005005565	0	36	0.0	-41.19	312.98	1.52	-39.67
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250005005566	0	34	0.0	-42.15	307.64	1.62	-40.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250005005567	1	30	0.0	-49.42	276.53	-1.37	-50.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005568	0	33	0.0	-45.33	294.06	0.50	-44.83
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250005005569	1	36	0.0	-48.25	311.11	0.39	-47.86
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250005005570	0	34	0.0	-44.65	298.50	0.95	-43.70
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250005005571	1	30	0.0	-49.42	276.55	-1.37	-50.79
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250005005572	1	36	0.0	-48.61	309.79	0.04	-48.57
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005573	0	33	0.0	-43.12	295.82	1.01	-42.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250005005574	0	34	0.0	-69.60	303.30	-0.13	-69.73
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005575	1	36	0.0	-46.25	313.46	0.38	-45.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005576	0	33	0.0	-43.47	291.02	0.67	-42.80
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250005005577	0	33	0.0	-62.95	291.34	-0.49	-63.44
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250005005578	0	33	0.0	-46.41	294.11	-0.47	-46.88
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250005005579	0	33	0.0	-45.84	292.95	-0.41	-46.25
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250005005580	1	34	0.0	-50.66	298.90	0.12	-50.54
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250005005581	0	34	0.0	-64.01	307.75	-0.69	-64.70
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250005005582	0	36	0.0	-65.89	313.42	0.36	-65.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250005005583	0	36	0.0	-61.16	306.01	0.01	-61.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005584	1	33	0.0	-47.76	295.00	-0.56	-48.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250005005586	0	34	0.0	-56.14	299.92	0.53	-55.61
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005587	0	34	0.0	-65.71	309.31	-1.14	-66.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005588	0	32	0.0	-45.04	301.57	1.51	-43.53
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005589	0	36	0.0	-41.89	312.71	1.50	-40.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005590	0	36	0.0	-58.21	313.09	1.39	-56.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005591	0	36	0.0	-43.43	309.83	1.38	-42.05
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250005005592	0	34	0.0	-67.58	301.53	-0.09	-67.67
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250005005593	0	36	0.0	-66.25	310.64	-0.03	-66.28
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250005005594	1	34	0.0	-51.39	302.54	0.17	-51.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250005005595	0	36	0.0	-69.72	312.62	0.14	-69.58
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005596	0	33	0.0	-45.32	294.06	0.51	-44.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)CC1	REAL250005005597	0	34	0.0	-48.77	303.80	1.15	-47.62
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250005005598	0	32	0.0	-66.73	292.37	0.72	-66.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005599	1	34	0.0	-46.42	305.20	0.15	-46.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005602	0	36	0.0	-54.88	317.37	1.56	-53.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250005005603	0	33	0.0	-68.54	301.91	-0.34	-68.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005609	0	36	0.0	-44.80	311.39	0.39	-44.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005610	0	36	0.0	-44.95	311.38	0.39	-44.56
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250005005612	1	36	0.0	-48.31	316.50	0.20	-48.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250005005613	0	31	0.0	-64.62	284.80	-0.43	-65.05
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005614	1	35	0.0	-46.82	301.95	-4.06	-50.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005616	0	35	0.0	-43.69	302.57	-2.71	-46.40
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005617	1	35	0.0	-46.97	301.94	-4.06	-51.03
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250005005618	1	35	0.0	-46.78	301.95	-4.06	-50.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005619	0	33	0.0	-66.89	304.91	-2.14	-69.03
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005620	1	30	0.0	-48.19	282.97	-2.96	-51.15
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005621	1	33	0.0	-46.23	301.42	-2.15	-48.38
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005623	0	30	0.0	-45.04	283.60	-1.60	-46.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005625	0	33	0.0	-57.40	304.01	-1.02	-58.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005626	0	33	0.0	-45.34	299.42	-2.03	-47.37
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005627	1	30	0.0	-49.06	281.83	-2.92	-51.98
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005628	0	33	0.0	-43.81	300.48	-1.09	-44.90
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005629	1	30	0.0	-47.83	282.98	-2.96	-50.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005630	0	33	0.0	-43.54	305.28	-0.75	-44.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005631	0	33	0.0	-43.88	300.48	-1.10	-44.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005632	0	33	0.0	-62.56	300.81	-2.25	-64.81
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005633	0	33	0.0	-46.69	299.42	-2.03	-48.72
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005634	0	33	0.0	-46.50	299.42	-2.03	-48.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005635	1	33	0.0	-46.64	301.42	-2.15	-48.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005636	0	33	0.0	-43.85	300.48	-1.10	-44.95
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL250005005639	0	31	0.0	-65.13	292.62	-2.14	-67.27
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN1C	REAL250005005640	0	39	0.0	-76.21	331.37	-1.05	-77.26
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CN1C	REAL250005005641	1	36	0.0	-54.91	309.43	-1.87	-56.78
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005642	1	39	0.0	-54.30	327.88	-1.06	-55.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005644	0	36	0.0	-52.28	310.06	-0.51	-52.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005646	0	39	0.0	-65.21	331.61	0.03	-65.18
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005647	0	39	0.0	-51.93	327.02	-0.98	-52.91
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CN1C	REAL250005005648	1	36	0.0	-55.02	309.05	-1.81	-56.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005649	0	39	0.0	-49.24	327.11	-0.01	-49.25
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CN1C	REAL250005005650	1	36	0.0	-53.14	309.60	-1.88	-55.02
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005651	0	39	0.0	-50.78	331.74	0.34	-50.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005652	0	39	0.0	-51.19	326.94	0.00	-51.19
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CN1C	REAL250005005653	0	39	0.0	-71.08	327.27	-1.16	-72.24
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CN1C	REAL250005005654	0	39	0.0	-53.51	327.03	-0.98	-54.49
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CN1C	REAL250005005655	0	39	0.0	-51.93	327.03	-0.98	-52.91
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005656	1	39	0.0	-51.98	328.05	-1.07	-53.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005657	0	38	0.0	-52.58	337.49	0.83	-51.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250005005658	0	39	0.0	-51.21	326.94	0.00	-51.21
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CN1C	REAL250005005659	0	38	0.0	-74.35	327.08	0.08	-74.27
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CN1C	REAL250005005663	0	37	0.0	-73.26	320.22	-1.09	-74.35
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005005664	1	36	0.0	-45.12	308.44	-2.77	-47.89
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250005005666	0	36	0.0	-41.99	308.98	-1.42	-43.41
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005005668	1	36	0.0	-45.07	308.34	-2.77	-47.84
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005005669	1	36	0.0	-45.15	308.43	-2.77	-47.92
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005005670	0	37	0.0	-61.22	319.23	-1.99	-63.21
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005005671	0	42	0.0	-69.43	332.82	2.05	-67.38
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005005672	0	40	0.0	-49.63	327.27	1.92	-47.71
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005005673	0	42	0.0	-62.03	331.16	1.92	-60.11
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005005674	0	40	0.0	-58.43	324.21	2.01	-56.42
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005005675	0	40	0.0	-42.59	320.74	2.88	-39.71
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005005676	0	39	0.0	-67.38	319.14	1.44	-65.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005005677	1	36	0.0	-46.62	296.82	0.69	-45.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005005678	1	42	0.0	-46.04	330.86	2.04	-44.00
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005005679	0	42	0.0	-72.93	340.64	2.23	-70.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005680	1	39	0.0	-45.39	315.65	1.43	-43.96
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005682	0	36	0.0	-44.00	297.82	1.97	-42.03
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005684	0	39	0.0	-56.68	319.38	2.52	-54.16
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005005685	0	39	0.0	-43.85	314.79	1.47	-42.38
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005005686	0	40	0.0	-55.91	319.86	2.67	-53.24
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005005687	0	42	0.0	-40.63	336.68	3.33	-37.30
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005005688	0	40	0.0	-40.61	329.50	3.53	-37.08
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005005689	1	36	0.0	-47.03	297.38	0.62	-46.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005690	0	39	0.0	-42.95	314.90	2.49	-40.46
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005005691	1	42	0.0	-45.57	331.77	2.38	-43.19
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005005692	0	40	0.0	-42.78	319.97	2.84	-39.94
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005005693	1	36	0.0	-46.62	296.81	0.69	-45.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005005694	1	42	0.0	-45.56	331.95	2.38	-43.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005695	0	39	0.0	-42.60	319.51	2.82	-39.78
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005005696	0	40	0.0	-67.22	325.35	1.79	-65.43
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005697	1	42	0.0	-45.75	337.15	2.20	-43.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005698	0	39	0.0	-42.90	314.71	2.50	-40.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005005699	0	39	0.0	-62.38	315.04	1.33	-61.05
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005005700	0	39	0.0	-43.87	314.79	1.47	-42.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005005701	0	39	0.0	-43.84	314.79	1.47	-42.37
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005005702	1	40	0.0	-51.65	321.56	1.96	-49.69
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005005703	0	42	0.0	-65.99	337.11	2.17	-63.82
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005005704	0	42	0.0	-41.90	330.00	2.03	-39.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005705	1	39	0.0	-45.34	315.83	1.43	-43.91
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005005706	0	40	0.0	-55.73	322.58	2.35	-53.38
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005707	0	38	0.0	-44.53	325.26	3.31	-41.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005708	0	42	0.0	-41.23	336.39	3.33	-37.90
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005709	0	42	0.0	-57.50	336.77	3.21	-54.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005710	0	42	0.0	-43.95	330.96	3.19	-40.76
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005005711	0	40	0.0	-67.25	324.18	1.85	-65.40
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005005712	0	42	0.0	-63.37	331.32	1.95	-61.42
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005005713	1	40	0.0	-45.66	326.34	2.32	-43.34
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005005714	0	42	0.0	-69.12	336.31	1.95	-67.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005715	0	39	0.0	-42.90	314.71	2.50	-40.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CC=C2C)CC1	REAL250005005716	0	40	0.0	-50.01	326.17	3.24	-46.77
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005005717	0	38	0.0	-67.00	314.85	2.58	-64.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005718	1	40	0.0	-43.16	329.97	1.95	-41.21
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005719	0	42	0.0	-54.30	341.06	3.37	-50.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005722	0	42	0.0	-43.01	333.42	2.25	-40.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005723	0	42	0.0	-43.00	333.24	2.27	-40.73
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250005005725	1	42	0.0	-45.84	337.33	2.18	-43.66
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005005726	0	37	0.0	-64.27	308.17	1.40	-62.87
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN=C21	REAL250005005727	0	35	0.0	-65.14	310.21	-1.88	-67.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005728	1	32	0.0	-46.56	288.27	-2.70	-49.26
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005729	1	35	0.0	-45.28	306.70	-1.89	-47.17
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005731	0	32	0.0	-43.76	288.90	-1.34	-45.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005733	0	35	0.0	-55.08	310.45	-0.79	-55.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005734	0	35	0.0	-43.61	305.86	-1.81	-45.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005735	1	32	0.0	-46.53	288.25	-2.70	-49.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005736	0	35	0.0	-42.48	305.76	-0.83	-43.31
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005737	1	32	0.0	-46.80	288.25	-2.70	-49.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005738	0	35	0.0	-42.14	310.58	-0.49	-42.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005739	0	35	0.0	-42.45	305.78	-0.84	-43.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005740	0	35	0.0	-60.80	306.10	-1.99	-62.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005741	0	35	0.0	-44.19	305.84	-1.81	-46.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005742	0	35	0.0	-43.68	305.85	-1.81	-45.49
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005743	1	35	0.0	-44.98	306.70	-1.89	-46.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250005005744	0	35	0.0	-42.43	305.76	-0.83	-43.26
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CN=C21	REAL250005005747	0	33	0.0	-62.17	299.05	-1.92	-64.09
COC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=NN1C	REAL250005005748	0	37	0.0	-69.39	318.81	-3.37	-72.76
COC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=NN1C	REAL250005005749	1	34	0.0	-49.79	296.48	-4.12	-53.91
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005750	1	37	0.0	-48.29	315.33	-3.38	-51.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005752	0	34	0.0	-47.04	297.50	-2.83	-49.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005754	0	37	0.0	-59.22	319.06	-2.28	-61.50
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=NN1C	REAL250005005755	0	37	0.0	-46.98	314.46	-3.30	-50.28
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=NN1C	REAL250005005756	1	34	0.0	-49.79	296.50	-4.13	-53.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005757	0	37	0.0	-45.81	314.38	-2.33	-48.14
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=NN1C	REAL250005005758	1	34	0.0	-49.99	296.88	-4.19	-54.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005759	0	37	0.0	-45.53	319.18	-1.98	-47.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005760	0	37	0.0	-45.84	314.39	-2.32	-48.16
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=NN1C	REAL250005005761	0	37	0.0	-64.97	314.71	-3.47	-68.44
COC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=NN1C	REAL250005005762	0	37	0.0	-47.00	314.47	-3.30	-50.30
COC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=NN1C	REAL250005005763	0	37	0.0	-47.24	314.47	-3.30	-50.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005764	1	37	0.0	-48.49	315.32	-3.38	-51.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250005005765	0	37	0.0	-45.89	314.39	-2.32	-48.21
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=NN1C	REAL250005005769	0	35	0.0	-66.53	307.66	-3.41	-69.94
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005770	1	40	0.0	-53.14	328.36	0.86	-52.28
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005771	1	40	0.0	-50.48	329.01	0.60	-49.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005772	0	40	0.0	-47.58	329.48	0.95	-46.63
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250005005773	0	38	0.0	-45.61	314.71	1.60	-44.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005774	0	40	0.0	-48.89	329.45	0.95	-47.94
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CCC1	REAL250005005775	0	41	0.0	-45.05	331.40	2.33	-42.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CCC1	REAL250005005776	0	39	0.0	-79.79	326.34	1.07	-78.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250005005777	0	41	0.0	-58.71	328.36	2.18	-56.53
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CCC1	REAL250005005778	0	39	0.0	-56.58	318.72	1.97	-54.61
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250005005780	0	36	0.0	-58.58	304.98	1.07	-57.51
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CCC1	REAL250005005781	0	39	0.0	-52.92	319.70	1.68	-51.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005782	1	38	0.0	-52.00	324.69	0.67	-51.33
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CCC1	REAL250005005783	0	41	0.0	-67.97	337.78	2.33	-65.64
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005784	0	38	0.0	-59.90	314.43	1.28	-58.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CCC1	REAL250005005785	0	39	0.0	-81.56	319.64	2.19	-79.37
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005786	0	37	0.0	-75.07	307.53	-0.03	-75.10
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005787	0	41	0.0	-64.94	330.54	1.49	-63.45
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCC1	REAL250005005788	0	35	0.0	-54.38	302.00	-0.17	-54.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005789	0	37	0.0	-67.95	305.87	-0.15	-68.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250005005790	0	36	0.0	-88.40	309.66	0.40	-88.00
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005791	0	38	0.0	-53.02	316.57	0.81	-52.21
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005793	0	41	0.0	-80.83	328.84	0.99	-79.84
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]1	REAL250005005794	0	41	0.0	-56.21	329.33	2.49	-53.72
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250005005795	0	38	0.0	-68.22	320.15	1.58	-66.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CCC1	REAL250005005796	0	35	0.0	-85.57	314.60	-0.26	-85.83
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005798	0	38	0.0	-76.02	319.82	-0.63	-76.65
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250005005799	0	38	0.0	-66.86	320.54	0.62	-66.24
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CCC1	REAL250005005800	0	39	0.0	-92.38	330.76	1.12	-91.26
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005801	0	41	0.0	-64.31	331.34	1.98	-62.33
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250005005802	0	38	0.0	-77.61	319.89	0.55	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250005005803	0	38	0.0	-49.17	310.51	0.57	-48.60
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005804	0	41	0.0	-74.98	334.05	1.00	-73.98
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250005005805	0	41	0.0	-53.30	323.38	0.98	-52.32
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250005005806	0	41	0.0	-63.31	327.53	0.78	-62.53
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005005807	0	41	0.0	-77.11	334.98	1.06	-76.05
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]1	REAL250005005808	0	41	0.0	-70.60	334.63	2.09	-68.51
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCC1	REAL250005005809	0	35	0.0	-62.68	298.94	-0.04	-62.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250005005810	0	36	0.0	-51.35	300.95	1.19	-50.16
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250005005811	0	36	0.0	-53.94	301.82	-0.28	-54.22
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CCC1	REAL250005005812	0	41	0.0	-60.30	347.45	2.84	-57.46
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CCC1	REAL250005005813	1	34	0.0	-62.04	305.21	-3.80	-65.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250005005814	0	36	0.0	-47.45	299.07	1.17	-46.28
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005815	0	41	0.0	-59.79	335.38	1.91	-57.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CCC1	REAL250005005816	0	39	0.0	-78.46	321.78	2.20	-76.26
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CCC1	REAL250005005817	0	39	0.0	-67.69	313.78	1.44	-66.25
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CCC1	REAL250005005818	0	39	0.0	-57.24	320.30	2.18	-55.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCC1	REAL250005005819	0	35	0.0	-48.61	294.51	0.77	-47.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250005005820	0	38	0.0	-73.82	313.44	1.35	-72.47
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[NH3+])CCC1	REAL250005005823	0	34	0.0	-73.02	293.85	-0.65	-73.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250005005824	0	38	0.0	-69.15	313.32	1.34	-67.81
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005825	1	37	0.0	-51.90	306.46	0.30	-51.60
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005826	1	40	0.0	-50.58	329.31	0.61	-49.97
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CCC1	REAL250005005827	0	37	0.0	-78.67	315.36	0.15	-78.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005829	1	34	0.0	-50.92	290.37	-0.65	-51.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250005005832	1	38	0.0	-61.38	313.46	0.47	-60.91
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250005005833	0	40	0.0	-80.51	336.85	0.93	-79.58
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CCC1	REAL250005005835	0	41	0.0	-69.90	331.10	2.05	-67.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005836	0	34	0.0	-62.76	294.09	0.44	-62.32
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250005005837	0	36	0.0	-46.06	303.93	1.49	-44.57
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250005005838	1	38	0.0	-58.58	314.93	0.90	-57.68
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005839	0	34	0.0	-48.30	289.50	-0.62	-48.92
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005840	1	40	0.0	-56.95	327.30	0.72	-56.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCC1	REAL250005005841	0	35	0.0	-65.06	295.57	0.55	-64.51
N#CC1(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250005005842	0	35	0.0	-72.48	309.77	-3.58	-76.06
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250005005843	0	38	0.0	-48.77	325.90	2.29	-46.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CCC1	REAL250005005844	0	41	0.0	-67.60	327.52	0.81	-66.79
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250005005845	0	38	0.0	-59.36	325.77	2.00	-57.36
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005846	0	37	0.0	-46.72	311.39	1.24	-45.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005847	0	40	0.0	-59.46	332.96	1.82	-57.64
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCC1	REAL250005005848	0	35	0.0	-46.67	304.21	1.44	-45.23
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250005005849	0	38	0.0	-47.02	313.61	1.64	-45.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005850	0	34	0.0	-48.87	289.40	0.42	-48.45
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005851	1	37	0.0	-52.46	305.56	-0.04	-52.50
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCC1	REAL250005005852	0	35	0.0	-48.63	294.53	0.78	-47.85
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250005005853	0	38	0.0	-47.20	313.89	1.53	-45.67
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005854	1	37	0.0	-51.48	305.17	-0.05	-51.53
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005855	1	40	0.0	-51.11	324.48	0.93	-50.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250005005856	0	36	0.0	-78.46	307.34	1.40	-77.06
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250005005857	0	38	0.0	-45.75	314.74	1.59	-44.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250005005858	0	36	0.0	-73.76	305.51	0.05	-73.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005859	0	34	0.0	-48.74	294.24	0.73	-48.01
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250005005860	0	35	0.0	-72.41	298.69	-0.23	-72.64
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005861	1	37	0.0	-51.30	311.88	0.11	-51.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250005005862	1	33	0.0	-48.15	296.30	0.60	-47.55
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005863	1	38	0.0	-53.35	324.04	-1.59	-54.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005864	0	34	0.0	-48.88	289.42	0.42	-48.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005865	1	40	0.0	-51.25	333.37	0.89	-50.36
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CCC1	REAL250005005866	0	41	0.0	-73.35	331.10	2.04	-71.31
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005867	0	34	0.0	-68.14	289.75	-0.75	-68.89
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]CC1	REAL250005005868	0	41	0.0	-59.65	327.17	1.73	-57.92
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]C1	REAL250005005869	0	41	0.0	-50.42	327.14	1.96	-48.46
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005005870	0	38	0.0	-62.50	313.61	1.09	-61.41
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC[NH2+]C1	REAL250005005871	0	41	0.0	-59.36	328.55	2.35	-57.01
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005872	0	34	0.0	-48.35	289.51	-0.62	-48.97
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005873	0	34	0.0	-49.55	289.51	-0.62	-50.17
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CCC1	REAL250005005874	0	41	0.0	-84.73	334.10	1.02	-83.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250005005875	0	41	0.0	-64.49	327.53	0.81	-63.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005876	0	40	0.0	-48.70	324.61	0.70	-48.00
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCC1	REAL250005005878	1	35	0.0	-60.84	295.57	-0.13	-60.97
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC[NH2+]1	REAL250005005880	0	38	0.0	-56.00	313.85	1.35	-54.65
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250005005882	0	35	0.0	-69.65	306.16	-1.09	-70.74
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005883	0	40	0.0	-70.26	328.23	0.53	-69.73
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005884	0	37	0.0	-72.96	311.83	0.09	-72.87
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CCC1	REAL250005005885	0	41	0.0	-45.62	325.10	2.11	-43.51
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005886	0	37	0.0	-66.57	304.41	-0.35	-66.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CCC1	REAL250005005887	0	35	0.0	-89.19	314.29	-0.25	-89.44
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CCC1	REAL250005005888	0	39	0.0	-55.89	320.06	1.55	-54.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250005005889	0	35	0.0	-64.27	301.36	0.61	-63.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005890	1	34	0.0	-51.63	290.36	-0.65	-52.28
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250005005891	0	38	0.0	-47.64	315.26	1.13	-46.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CCC1	REAL250005005893	0	39	0.0	-65.75	325.39	1.72	-64.03
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005895	0	40	0.0	-75.52	318.79	0.49	-75.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CCC1	REAL250005005896	0	39	0.0	-65.89	327.40	1.92	-63.97
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C[NH2+]C1	REAL250005005897	0	35	0.0	-62.63	297.08	0.29	-62.34
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005005898	0	35	0.0	-75.03	300.90	-1.28	-76.31