C[NH+]1CCC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)CC1	REAL300005728051	0	42	0.0	-75.27	329.61	5.47	-69.80
O=C([O-])C1CCS(=O)(=NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)CC1	REAL300005728056	0	45	0.0	-80.93	375.45	6.58	-74.35
O=C([O-])C1CCS(=O)(=NC(=O)C2CCC([NH+]3CCOCC3)CC2)CC1	REAL300005728081	0	53	0.0	-65.55	390.27	5.85	-59.70
CC1=[NH+]C=CN1CCCC(=O)N=S1(=O)CCC(C(=O)[O-])CC1	REAL300005728114	1	43	0.0	-62.38	354.52	6.70	-55.68
O=C(CCCC[NH+]1CCOCC1)N=S1(=O)CCC(C(=O)[O-])CC1	REAL300005728115	1	49	0.0	-69.84	381.82	5.39	-64.45
CC[N@H+](CC1=CC=C(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C=C1)C(C)C	REAL300005728118	0	54	0.0	-78.36	409.73	8.83	-69.53
CC[N@@H+](CC1=CC=C(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C=C1)C(C)C	REAL300005728118	1	54	0.0	-78.56	404.36	8.57	-69.99
CC[NH+](CC)CC1=CC=C(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)O1	REAL300005729076	0	48	0.0	-68.86	381.97	6.87	-61.99
O=C([O-])C1CCS(=O)(=NC(=O)CCCC[NH+]2CCCC2)CC1	REAL300005729077	0	48	0.0	-66.58	370.64	6.93	-59.65
CC1=CC=C(N2CCC(C(=O)N=S3(=O)CCC(C(=O)[O-])CC3)CC2)[NH+]=C1	REAL300005729079	1	51	0.0	-71.39	399.06	6.89	-64.50
C[NH+](C)CC1=CC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)=NO1	REAL300005729135	1	41	0.0	-78.98	343.15	4.76	-74.22
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N=S1(=O)CCC(C(=O)[O-])CC1	REAL300005729139	0	52	0.0	-66.29	406.43	8.85	-57.44
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N=S1(=O)CCC(C(=O)[O-])CC1	REAL300005729139	1	52	0.0	-67.29	404.63	8.68	-58.61
C[NH+](C)CCOC1=CC=C(C=CC(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C=C1	REAL300005729163	0	53	0.0	-77.87	423.11	8.22	-69.65
C[NH+]1CCC(OCC(=O)N=S2(=O)CCC(C(=O)[O-])CC2)CC1	REAL300005729182	0	46	0.0	-72.44	363.51	5.61	-66.83
O=C([O-])C1CCS(=O)(=NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CC1	REAL300005729187	0	49	0.0	-70.90	386.87	7.28	-63.62
CC(C)(C)[N@@H+]1C[C@H](C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)[C@@H](C(F)(F)F)C1	REAL300005729234	1	51	0.0	-70.16	398.01	6.97	-63.19
CC(C)(C)[N@H+]1C[C@H](C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)[C@@H](C(F)(F)F)C1	REAL300005729234	1	51	0.0	-56.37	396.52	7.00	-49.37
CCC[N@@H+]1CCCC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C1	REAL300005729388	0	48	0.0	-63.03	362.55	6.95	-56.08
CCC[N@H+]1CCCC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C1	REAL300005729388	1	48	0.0	-61.38	365.59	6.73	-54.65
O=C([O-])C1CCS(=O)(=NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)CC1	REAL300005729525	0	53	0.0	-74.73	410.43	9.21	-65.52
O=C([O-])C1CCS(=O)(=NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)CC1	REAL300005729525	1	53	0.0	-65.76	410.90	9.19	-56.57
CC(C)[N@@H+]1CCCC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C1	REAL300005729660	0	48	0.0	-56.58	357.17	6.70	-49.88
CC(C)[N@H+]1CCCC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C1	REAL300005729660	1	48	0.0	-61.42	357.62	6.66	-54.76
C[NH+](C)CCC1=CC=CC(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)=C1	REAL300005730192	0	48	0.0	-78.53	387.23	8.22	-70.31
C[NH+](C)CCOC1=CC=C(C(=O)N=S2(=O)CCC(C(=O)[O-])CC2)C=C1	REAL300005730200	0	49	0.0	-81.45	394.40	7.19	-74.26
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=CC(CC[NH+](C)C)=C2)CCO1	REAL300005947363	0	51	0.0	-82.59	391.52	10.12	-72.47
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=C(OCC[NH+](C)C)C=C2)CCO1	REAL300005947371	0	52	0.0	-84.73	400.01	9.11	-75.62
C=CCC1(C(=O)[O-])CN(C(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)CCO1	REAL300005947473	0	58	0.0	-78.83	432.47	12.16	-66.67
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=C(CN3CCOC(C)C3)C=C2)CCO1	REAL300005947475	0	56	0.0	-89.41	424.31	9.54	-79.87
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)CCO1	REAL300005947475	1	56	0.0	-91.66	423.23	9.49	-82.17
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)CCO1	REAL300005947475	1	56	0.0	-91.66	423.23	9.49	-82.17
C=CCC1(C(=O)[O-])CN(C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)CCO1	REAL300005947522	0	51	0.0	-71.66	361.36	8.60	-63.06
C=CCC1(C(=O)[O-])CN(C(=O)C2=CN3C(C)=[NH+]C=C3C=C2)CCO1	REAL300005947526	0	43	0.0	-74.77	348.98	9.29	-65.48
C=CCC1(C(=O)[O-])CN(C(=O)C2CCC[N@@H+](CC(C)C)C2)CCO1	REAL300005947589	0	54	0.0	-79.26	391.30	9.67	-69.59
C=CCC1(C(=O)[O-])CN(C(=O)C2CCC[N@H+](CC(C)C)C2)CCO1	REAL300005947589	1	54	0.0	-74.36	394.07	9.72	-64.64
C=CCC1(C(=O)[O-])CN(C(=O)C2CCC[N@@H+](CC)C2)CCO1	REAL300005947590	0	48	0.0	-72.45	345.90	8.17	-64.28
C=CCC1(C(=O)[O-])CN(C(=O)C2CCC[N@H+](CC)C2)CCO1	REAL300005947590	1	48	0.0	-70.22	345.16	8.43	-61.79
C=CCC1(C(=O)[O-])CN(C(=O)C2=CC=C(C[NH+](C)C)O2)CCO1	REAL300005947596	1	45	0.0	-86.89	353.03	7.83	-79.06
C=CCC1(C(=O)[O-])CN(C(=O)C(C)(C)C2CCC[N@@H+](C)C2)CCO1	REAL300005947602	0	54	0.0	-80.18	376.20	8.72	-71.46
C=CCC1(C(=O)[O-])CN(C(=O)C(C)(C)C2CCC[N@H+](C)C2)CCO1	REAL300005947602	1	54	0.0	-93.17	374.19	8.57	-84.60
C=CCC1(C(=O)[O-])CN(C(=O)C23CC(C2)C[N@H+]3C2CC2)CCO1	REAL300005947605	1	47	0.0	-48.60	349.75	8.59	-40.01
COC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1Cl	REAL300005947686	1	44	0.0	-52.00	362.24	7.27	-44.73
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1(C(=O)[O-])CCCCC1	REAL300007568233	0	53	0.0	-90.68	385.35	5.65	-85.03
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CCCCC2)C=C1	REAL300007568237	0	47	0.0	-89.53	348.38	6.69	-82.84
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)[O-]	REAL300007570419	0	53	0.0	-66.25	430.00	7.24	-59.01
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300007570424	0	47	0.0	-61.97	394.22	7.99	-53.98
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCCC(=O)[O-]	REAL300007571004	0	43	0.0	-76.32	351.87	3.38	-72.94
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)[O-])C=C1	REAL300007571438	0	48	0.0	-79.96	379.00	9.78	-70.18
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCCCC(=O)[O-]	REAL300007575076	0	46	0.0	-78.40	373.37	4.18	-74.22
C[NH+](C)CC1=CC=C(S(=O)(=O)NCCCC(=O)[O-])C=C1	REAL300007575079	0	40	0.0	-77.74	335.34	4.89	-72.85
C[NH+](C)CC1=CC=C(S(=O)(=O)N(CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300007576100	0	50	0.0	-86.48	413.30	10.08	-76.40
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCC(C)C(=O)[O-]	REAL300007577087	0	46	0.0	-76.34	371.08	4.08	-72.26
CC(CNS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300007577090	0	40	0.0	-71.76	333.00	4.79	-66.97
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC2(CC2C(=O)[O-])CC1	REAL300007595451	0	54	0.0	-83.16	416.04	7.48	-75.68
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC3(CC3C(=O)[O-])CC2)C=C1	REAL300007595456	0	48	0.0	-73.08	379.43	8.19	-64.89
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCCCC1C(=O)[O-]	REAL300007596081	0	50	0.0	-73.33	376.62	7.01	-66.32
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCCCC2C(=O)[O-])C=C1	REAL300007596085	0	44	0.0	-76.64	338.01	7.62	-69.02
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300007607195	0	50	0.0	-82.96	408.88	8.43	-74.53
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCSCC1CC(=O)[O-]	REAL300007613125	0	51	0.0	-85.40	392.72	7.61	-77.79
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCSCC2CC(=O)[O-])C=C1	REAL300007613130	0	45	0.0	-90.87	357.15	8.46	-82.41
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC3=CC=CC=C3C2C(=O)[O-])C=C1	REAL300007615478	0	48	0.0	-89.26	387.71	9.13	-80.13
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CCCCC1	REAL300007631354	0	56	0.0	-88.55	402.65	6.31	-82.24
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CCCCC2)C=C1	REAL300007631359	0	50	0.0	-58.66	367.28	7.36	-51.30
C[NH+](C)CC1=CC=C(S(=O)(=O)N(CCC(F)(F)F)CC(=O)[O-])C=C1	REAL300007633076	0	43	0.0	-61.37	372.39	7.48	-53.89
CCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300007635056	0	46	0.0	-84.89	369.54	4.13	-80.76
CCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300007635059	0	40	0.0	-84.44	333.87	4.89	-79.55
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCCCCCCC(=O)[O-]	REAL300007637044	0	55	0.0	-82.12	437.87	6.52	-75.60
C[NH+](C)CC1=CC=C(S(=O)(=O)NCCCCCCC(=O)[O-])C=C1	REAL300007637048	0	49	0.0	-79.49	399.78	7.23	-72.26
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=C1	REAL300007639482	0	50	0.0	-88.40	412.05	6.31	-82.09
C[NH+](C)CC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300007639486	0	44	0.0	-87.18	373.02	6.99	-80.19
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C)C(=O)[O-]	REAL300007640075	0	43	0.0	-76.77	347.38	3.24	-73.53
C[NH+](C)CC1=CC=C(S(=O)(=O)NCC2=C(C(=O)[O-])OC3=CC=CC=C32)C=C1	REAL300007640550	0	47	0.0	-71.14	398.67	7.63	-63.51
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N[C@@H](C)C(=O)[O-]	REAL300007641020	0	43	0.0	-69.34	347.32	3.28	-66.06
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NCC(C(=O)[O-])C1=CC=CC=C1	REAL300007648040	0	53	0.0	-82.03	427.58	7.14	-74.89
C[NH+](C)CC1=CC=C(S(=O)(=O)NCC(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300007648045	0	47	0.0	-71.84	388.25	7.79	-64.05
C[NH+](C)CC1=CC=C(S(=O)(=O)NCCC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300007648603	0	51	0.0	-81.66	425.67	8.05	-73.61
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300007649086	0	50	0.0	-81.35	394.36	5.75	-75.60
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300007649090	0	44	0.0	-72.16	354.63	6.43	-65.73
COC1=CC(CNS(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300007650249	0	48	0.0	-93.72	400.41	7.04	-86.68
CCC1CCC(NS(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)(C(=O)[O-])CC1	REAL300007651339	0	53	0.0	-94.49	387.74	7.95	-86.54
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300007653180	0	44	0.0	-80.95	386.76	7.61	-73.34
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300007676064	0	44	0.0	-81.68	382.49	7.23	-74.45
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC1(C(=O)[O-])CCCCCC1	REAL300007689467	0	56	0.0	-46.92	388.02	6.23	-40.69
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CCCCCC2)C=C1	REAL300007689472	0	50	0.0	-51.97	357.50	7.26	-44.71
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300007708004	0	47	0.0	-74.54	383.64	7.56	-66.98
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300007711075	0	47	0.0	-58.09	361.75	5.14	-52.95
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300007711079	0	41	0.0	-89.79	333.70	6.90	-82.89
COCC1(C(=O)[O-])CCCN(S(=O)(=O)C2=CC=C(C[NH+](C)C)C=C2)C1	REAL300007722448	0	51	0.0	-82.65	397.37	6.55	-76.10
C=CCCC(NS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300007723047	0	50	0.0	-84.70	403.86	5.47	-79.23
C=CCCC(NS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300007723051	0	44	0.0	-83.75	368.24	6.23	-77.52
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=CC=C1	REAL300007724211	0	50	0.0	-78.39	406.25	6.33	-72.06
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300007724215	0	44	0.0	-84.45	369.73	7.11	-77.34
C[NH+](C)CC1=CC=C(S(=O)(=O)N(CC(=O)[O-])CC2=CC=C(F)C=C2)C=C1	REAL300007725375	0	47	0.0	-82.77	389.72	9.13	-73.64
C[NH+](C)CC1=CC=C(S(=O)(=O)N2C[C@@H](C(=O)[O-])[C@@H](C3=CC=CC=C3)C2)C=C1	REAL300007752043	0	51	0.0	-68.27	405.94	9.27	-59.00
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300007754229	0	59	0.0	-61.71	445.13	9.64	-52.07
CCC(CC)(CNS(=O)(=O)C1=C(C)N(CC[NH+](C)C)N=C1C)C(=O)[O-]	REAL300007950229	0	55	0.0	-70.04	418.01	5.85	-64.19
CCC(CC)(CNS(=O)(=O)C1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300007950233	0	49	0.0	-73.23	381.16	6.46	-66.77
C[NH+](C)CC1=CC=C(S(=O)(=O)NC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C=C1	REAL300007972014	0	47	0.0	-87.53	387.99	9.00	-78.53
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1CC(F)(F)C[C@H]1C(=O)[O-]	REAL300007979439	0	47	0.0	-53.46	378.97	5.30	-48.16
C[NH+](C)CC1=CC=C(S(=O)(=O)N2CC(F)(F)C[C@H]2C(=O)[O-])C=C1	REAL300007979443	0	41	0.0	-63.21	343.97	6.21	-57.00
CC1=NN(CC[NH+](C)C)C(C)=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1C(=O)[O-]	REAL300007980039	0	47	0.0	-90.26	378.97	6.21	-84.05
C[NH+](C)CC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)[O-])C=C1	REAL300007980043	0	41	0.0	-88.84	340.23	6.98	-81.86
C[NH+](C)CC1=CC=C(S(=O)(=O)NC(CC2CCOCC2)C(=O)[O-])C=C1	REAL300007981330	0	51	0.0	-59.44	403.87	5.73	-53.71