CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C3C[N@H+](C)CCO3)=C2)C=C1	REAL300012108224	1	53	0.0	-73.73	397.97	12.36	-61.37
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C3C[N@@H+](C)CCO3)=C2)C=C1	REAL300012108224	1	53	0.0	-73.54	397.78	12.37	-61.17
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C[NH+]3CCN(C)CC3)=C2)C=C1	REAL300012108240	0	57	0.0	-74.01	427.05	12.37	-61.64
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C1	REAL300012108240	1	57	0.0	-66.70	427.64	12.49	-54.21
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C[NH2+]C3CC3)=C2)C=C1	REAL300012108332	0	49	0.0	-71.83	384.83	12.64	-59.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300012108381	0	47	0.0	-80.97	368.21	11.38	-69.59
CC[NH+](CC)CCNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108416	0	53	0.0	-74.72	421.58	8.59	-66.13
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)N2CC[NH+](C)CC2)C=C1	REAL300012108454	1	47	0.0	-83.37	368.51	10.92	-72.45
CC1=[NH+]C=CN1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108479	1	41	0.0	-72.62	337.77	12.59	-60.03
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C[N@H+]2CCCC2C)=C1	REAL300012108587	0	46	0.0	-67.09	356.52	12.81	-54.28
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C[N@@H+]2CCCC2C)=C1	REAL300012108587	1	46	0.0	-64.18	357.75	12.86	-51.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC[N@H+]2CCC(C)C2)C=C1	REAL300012108588	0	50	0.0	-77.13	387.15	12.52	-64.61
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC[N@@H+]2CCC(C)C2)C=C1	REAL300012108588	1	50	0.0	-77.81	385.05	12.69	-65.12
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(C)[NH+]2CCCC2)C=C1	REAL300012108642	0	46	0.0	-74.51	354.55	12.91	-61.60
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC=C1CC1CCCC[NH2+]1	REAL300012108648	0	46	0.0	-70.85	349.13	11.28	-59.57
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CC[N@@H+](C)CC2C)C(N)=C1	REAL300012108676	0	50	0.0	-82.29	381.66	9.22	-73.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CC[N@H+](C)CC2C)C(N)=C1	REAL300012108676	1	50	0.0	-81.70	381.72	9.22	-72.48
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C2C(=C1)C=NN2C1CC[NH+](C)CC1	REAL300012108687	0	48	0.0	-78.30	380.57	11.50	-66.80
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(C)[NH+]2CCN(CCO)CC2)C=C1	REAL300012108696	0	55	0.0	-75.06	415.77	8.51	-66.55
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(C)N2CC[NH+](CCO)CC2)C=C1	REAL300012108696	1	55	0.0	-75.03	413.76	8.71	-66.32
COCCN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=[NH+]1	REAL300012108706	1	42	0.0	-62.92	337.61	9.42	-53.50
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C[NH2+]C2CCOCC2)=C1	REAL300012108744	0	47	0.0	-75.25	368.61	9.93	-65.32
CCN1C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C2N=C1C[NH3+]	REAL300012108745	0	42	0.0	-95.31	338.07	8.45	-86.86
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCOCCO)[NH+]=C1	REAL300012108747	1	43	0.0	-67.87	355.92	5.21	-62.66
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C([C@@H]([NH3+])CC(F)(F)F)C=C1	REAL300012108749	0	39	0.0	-85.91	325.91	9.17	-76.74
CCCCCCC(C)[NH2+]CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108750	0	57	0.0	-79.89	440.15	14.39	-65.50
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCSCC2)[NH+]=C1	REAL300012108755	1	40	0.0	-66.45	325.46	9.64	-56.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2[NH2+]CCC3=C2NC=N3)C=C1	REAL300012108758	0	44	0.0	-85.03	350.90	10.49	-74.54
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC2CCOCC2)[NH+]=C1	REAL300012108759	1	46	0.0	-67.89	362.19	9.26	-58.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCC(C(N)=O)CC2)[NH+]=C1	REAL300012108760	1	46	0.0	-73.75	361.70	6.57	-67.18
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCCC(C(N)=O)C2)[NH+]=C1	REAL300012108761	1	46	0.0	-63.07	364.76	6.56	-56.51
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300012108762	0	46	0.0	-76.44	352.97	12.89	-63.55
COC(=O)C1CCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=[NH+]2)CC1	REAL300012108763	1	48	0.0	-70.87	380.51	10.54	-60.33
CCCOCC([NH3+])CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108766	0	49	0.0	-63.98	390.41	9.61	-54.37
COCCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=[NH+]1	REAL300012108767	1	45	0.0	-63.80	364.34	8.88	-54.92
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C([NH3+])CC(F)(F)F)C=C1	REAL300012108768	0	39	0.0	-88.00	325.97	9.19	-78.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CN2CCC([NH3+])CC2)=C1	REAL300012108770	1	48	0.0	-73.77	368.90	7.72	-66.05
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CN2CCC([NH3+])CC2)C=C1	REAL300012108771	1	48	0.0	-80.83	370.27	7.77	-73.06
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CC2CCCC[NH2+]2)=C1	REAL300012108772	0	46	0.0	-58.68	354.55	11.61	-47.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC2CCCO2)[NH+]=C1	REAL300012108773	1	43	0.0	-62.18	344.67	8.55	-53.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCC2=CC=CC=N2)[NH+]=C1	REAL300012108774	1	44	0.0	-63.58	363.28	10.27	-53.31
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCCN2C=CN=C2)[NH+]=C1	REAL300012108776	1	45	0.0	-72.51	371.05	11.62	-60.89
COCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=[NH+]1	REAL300012108777	1	42	0.0	-63.98	342.85	8.10	-55.88
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2(C[NH3+])CCCC2)=C1	REAL300012108778	0	46	0.0	-82.98	347.50	10.05	-72.93
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CN2CCCC2C[NH3+])C=C1	REAL300012108783	0	48	0.0	-93.26	365.11	7.38	-85.88
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[N@@H+]2CCCC2CN)C=C1	REAL300012108783	1	48	0.0	-70.99	366.60	10.21	-60.78
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[N@H+]2CCCC2CN)C=C1	REAL300012108783	1	48	0.0	-71.23	362.15	9.89	-61.34
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2C[N@H+](C(C)C)CCO2)N=C1	REAL300012108784	0	50	0.0	-74.63	386.46	10.03	-64.60
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2C[N@@H+](C(C)C)CCO2)N=C1	REAL300012108784	1	50	0.0	-75.66	387.88	9.85	-65.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C)CC[NH2+]CC2)C=C1	REAL300012108786	0	46	0.0	-87.99	342.62	10.67	-77.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C([NH3+])CO)C(C(F)(F)F)=C1	REAL300012108787	0	40	0.0	-88.94	330.13	5.31	-83.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC[NH3+])C(C(F)(F)F)=C1	REAL300012108788	0	40	0.0	-88.86	340.47	7.92	-80.94
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2(C)CC[NH2+]CC2)=C1	REAL300012108789	0	46	0.0	-79.50	342.62	10.67	-68.83
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CC([NH3+])CC2CC2)=C1	REAL300012108793	0	46	0.0	-65.61	364.07	11.07	-54.54
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2CC[NH2+]CC2)C=C1C	REAL300012108794	0	46	0.0	-84.82	350.38	11.00	-73.82
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=NC(C[NH3+])=NO2)=C1	REAL300012108795	1	38	0.0	-83.94	324.93	5.75	-78.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=NOC(C[NH3+])=N2)=C1	REAL300012108796	1	38	0.0	-96.34	324.76	5.83	-90.51
C[NH2+]CC1=CN(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3C)=C2)N=N1	REAL300012108797	0	42	0.0	-92.58	348.57	8.86	-83.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCCCO)[NH+]=C1	REAL300012108799	1	42	0.0	-64.30	342.09	6.46	-57.84
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)C2CCC[NH2+]C2)C=C1	REAL300012108802	0	47	0.0	-77.25	363.40	8.23	-69.02
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CC(C[NH3+])CO)=C1C	REAL300012108805	0	46	0.0	-95.42	350.75	6.59	-88.83
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300012108807	0	46	0.0	-69.45	352.97	12.89	-56.56
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C([C@@H]2OCC[NH2+][C@H]2C)C=C1	REAL300012108808	0	44	0.0	-81.86	344.97	9.05	-72.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL300012108810	1	45	0.0	-82.44	369.97	6.76	-75.68
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL300012108811	1	45	0.0	-78.23	369.98	6.75	-71.48
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=CC=C(CN3CC[NH2+]CC3)S2)C=C1	REAL300012108815	0	52	0.0	-84.44	419.00	11.10	-73.34
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NC(=O)C2CCC[NH2+]C2)N=C1	REAL300012108816	0	46	0.0	-94.64	365.02	8.57	-86.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=CC=C(CN3CC[NH2+]CC3)S2)=C1	REAL300012108817	0	52	0.0	-84.69	417.71	11.07	-73.62
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2(C[NH3+])CCOCC2)=C1	REAL300012108818	0	47	0.0	-72.72	349.87	8.04	-64.68
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[NH2+]CCN(C)C)C=C1	REAL300012108819	0	47	0.0	-82.26	374.15	8.77	-73.49
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C([NH3+])C2=CC=CC=C2)C=C1	REAL300012108820	0	43	0.0	-92.97	346.79	10.87	-82.10
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C([NH3+])CC2=CC=CC=N2)C=C1	REAL300012108821	0	45	0.0	-82.25	362.14	10.60	-71.65
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)N2CC[NH2+]CC2)C=C1	REAL300012108822	0	44	0.0	-89.16	346.12	8.66	-80.50
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)N2CCC([NH3+])CC2)C=C1	REAL300012108824	0	48	0.0	-89.25	389.99	6.41	-82.84
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C[NH3+])CCOCC2)C=C1	REAL300012108825	0	47	0.0	-83.48	351.12	8.09	-75.39
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC(O)C[NH3+])C=C1	REAL300012108826	0	41	0.0	-92.55	335.53	4.50	-88.05
CCC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1)N1CC[NH2+]CC1	REAL300012108828	0	51	0.0	-83.16	374.91	9.30	-73.86
CCC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1)[NH+]1CCNCC1	REAL300012108828	1	51	0.0	-74.17	383.70	10.45	-63.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(C[NH2+]C3CC3)C=C2)C=C1	REAL300012108829	0	51	0.0	-77.08	417.87	13.52	-63.56
CCOCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=[NH+]1	REAL300012108832	1	45	0.0	-63.78	364.71	9.06	-54.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[NH2+]CC2=CC=CC=C2)C=C1	REAL300012108833	0	46	0.0	-86.26	377.19	12.89	-73.37
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C[NH3+])CCCCC2)C=C1	REAL300012108834	0	49	0.0	-79.78	358.25	10.37	-69.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C[NH3+])CCCC2)C=C1	REAL300012108835	0	46	0.0	-80.80	347.80	10.05	-70.75
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2(C[NH3+])CCCCC2)=C1	REAL300012108838	0	49	0.0	-81.40	358.11	10.39	-71.01
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=CC=C(OCC[NH2+]C(C)C)C=C2C=C1	REAL300012108839	0	52	0.0	-82.02	409.55	12.35	-69.67
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CC([NH3+])(CO)CCC2=C1	REAL300012108850	0	44	0.0	-86.66	338.89	6.02	-80.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2NC(=O)C([NH3+])CCC2=C1	REAL300012108852	0	41	0.0	-84.01	325.49	6.60	-77.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CN2CCC([NH+](C)C)C2)C=C1	REAL300012108860	0	51	0.0	-75.77	388.34	10.68	-65.09
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[N@H+]2CCC(N(C)C)C2)C=C1	REAL300012108860	1	51	0.0	-79.42	389.37	10.82	-68.60
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[N@@H+]2CCC(N(C)C)C2)C=C1	REAL300012108860	1	51	0.0	-76.92	389.43	10.93	-65.99
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2OC3(CCC3)C[NH2+]CC2=C1	REAL300012108869	0	45	0.0	-72.33	344.38	9.82	-62.51
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CC2(C)CCC[NH2+]2)=C1	REAL300012108880	0	46	0.0	-83.10	352.26	10.99	-72.11
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300012108887	0	50	0.0	-78.73	387.71	11.97	-66.76
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(F)(F)C[NH3+])C(Cl)=C1	REAL300012108900	1	36	0.0	-79.35	313.65	8.31	-71.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(F)C(C[NH2+]C(C)C)=C1	REAL300012108903	0	42	0.0	-64.60	339.01	10.46	-54.14
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(F)C(C[NH2+]CCO)=C1	REAL300012108905	0	40	0.0	-65.95	332.49	6.66	-59.29
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(F)C(CN2CC[NH2+]CC2)=C1	REAL300012108926	0	45	0.0	-68.63	356.67	8.32	-60.31
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(O)CCC[NH2+]C2)C=C1	REAL300012108934	0	44	0.0	-86.52	337.99	7.56	-78.96
CC1=CC=C(C(=O)[O-])C=C1C1=C2C[NH2+]CCN2C(C(F)(F)F)=N1	REAL300012108959	0	37	0.0	-74.80	312.93	7.84	-66.96
COC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=C2NC(N)=[NH+]C2=C1	REAL300012108965	1	39	0.0	-74.82	334.87	9.54	-65.28
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCC[NH+](C)C)N=C1	REAL300012108985	0	46	0.0	-79.45	363.86	9.82	-69.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC(Cl)=C2C[NH2+]CCC2=C1	REAL300012108988	0	37	0.0	-80.98	308.21	9.62	-71.36
C[NH+]1CCN(C(=O)C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109371	1	48	0.0	-79.68	375.96	7.72	-71.96
C[NH+](C)CCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109380	0	44	0.0	-79.77	350.33	7.65	-72.12
CC1=[NH+]C=CN1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109408	1	42	0.0	-74.89	346.85	9.43	-65.46
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300012109531	0	44	0.0	-72.45	344.73	8.97	-63.48
CC1CCC[N@@H+]1CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109557	0	47	0.0	-69.67	365.65	9.65	-60.02
CC1CCC[N@H+]1CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109557	1	47	0.0	-67.00	366.80	9.69	-57.31
CC1CC[N@H+](CCOC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109558	0	51	0.0	-79.16	396.18	9.36	-69.80
CC1CC[N@@H+](CCOC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109558	1	51	0.0	-79.87	394.17	9.53	-70.34
CC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)[NH+]1CCCC1	REAL300012109645	0	47	0.0	-79.51	362.22	9.69	-69.82
O=C([O-])C1=CC=C(CO)C(C2=CC=CC=C2CC2CCCC[NH2+]2)=C1	REAL300012109652	0	47	0.0	-50.02	353.76	8.46	-41.56
[NH3+]CCNC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109653	0	40	0.0	-89.95	336.83	0.69	-89.26
CC1C[N@H+](C)CCN1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109702	0	51	0.0	-84.22	372.40	5.68	-78.54
CC1C[N@@H+](C)CCN1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109702	1	51	0.0	-83.39	390.75	6.06	-77.33
C[NH+]1CCC(N2N=CC3=CC(C4=CC(C(=O)[O-])=CC=C4CO)=CN=C32)CC1	REAL300012109721	0	49	0.0	-79.45	389.66	8.36	-71.09
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C[NH+]3CCCC3)C=C2)=C1	REAL300012109730	0	44	0.0	-78.71	345.30	9.02	-69.69
CC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)[NH+]1CCN(CCO)CC1	REAL300012109737	0	56	0.0	-80.34	423.40	5.31	-75.03
CC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)N1CC[NH+](CCO)CC1	REAL300012109737	1	56	0.0	-76.60	422.84	5.55	-71.05
COCCN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=[NH+]1	REAL300012109755	1	43	0.0	-63.71	345.23	6.27	-57.44
[NH3+][C@H]1CCC2=C(C1)SC(C1=CC(C(=O)[O-])=CC=C1CO)=N2	REAL300012109757	0	37	0.0	-90.96	309.72	3.73	-87.23
O=C([O-])C1=CC=C(CO)C(C2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300012109773	1	41	0.0	-70.94	324.92	4.53	-66.41
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C[NH2+]C3CCOCC3)=C2)=C1	REAL300012109813	0	48	0.0	-80.57	376.30	6.73	-73.84
CCN1C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2N=C1C[NH3+]	REAL300012109814	0	43	0.0	-96.84	347.12	5.30	-91.54
[NH3+]CC(F)(F)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109816	1	37	0.0	-90.64	313.10	4.90	-85.74
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCCOCCO)[NH+]=C2)=C1	REAL300012109817	1	44	0.0	-67.83	363.54	2.06	-65.77
[NH3+][C@@H](CC(F)(F)F)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109819	0	40	0.0	-90.80	335.06	6.01	-84.79
CCCCCCC(C)[NH2+]CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109820	0	58	0.0	-82.97	447.85	11.18	-71.79
C[NH2+]C(CO)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109822	0	41	0.0	-77.43	326.57	3.42	-74.01
O=C([O-])C1=CC=C(CO)C(C2=CC=C(N3CCSCC3)[NH+]=C2)=C1	REAL300012109826	1	41	0.0	-66.11	334.53	6.54	-59.57
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3[NH2+]CCC4=C3NC=N4)C=C2)=C1	REAL300012109829	0	45	0.0	-91.21	359.97	7.33	-83.88
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCC3CCOCC3)[NH+]=C2)=C1	REAL300012109830	1	47	0.0	-67.93	369.82	6.10	-61.83
NC(=O)C1CCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=[NH+]2)CC1	REAL300012109831	1	47	0.0	-73.58	369.27	3.41	-70.17
NC(=O)C1CCCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=[NH+]2)C1	REAL300012109832	1	47	0.0	-68.97	373.36	3.16	-65.81
CC(C)N(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=[NH+]1	REAL300012109833	1	42	0.0	-61.94	330.03	7.62	-54.32
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C[NH+]3CCCCC3)C=C2)=C1	REAL300012109834	0	47	0.0	-78.99	362.11	9.73	-69.26
COC(=O)C1CCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=[NH+]2)CC1	REAL300012109835	1	49	0.0	-71.28	388.08	7.38	-63.90
CCCOCC([NH3+])CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109838	0	50	0.0	-73.19	398.11	6.39	-66.80
COCCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=[NH+]1	REAL300012109839	1	46	0.0	-67.05	373.38	5.72	-61.33
[NH3+]C(CC(F)(F)F)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109840	0	40	0.0	-90.79	335.06	6.01	-84.78
[NH3+]C1CSCC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C21	REAL300012109842	0	39	0.0	-72.90	319.67	5.54	-67.36
[NH3+]C1CCN(CC2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CC1	REAL300012109843	1	49	0.0	-81.42	377.98	4.55	-76.87
[NH3+]C1CCN(CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109844	1	49	0.0	-84.37	377.94	4.55	-79.82
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(CC3CCCC[NH2+]3)=C2)=C1	REAL300012109845	0	47	0.0	-61.58	363.60	8.45	-53.13
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCC3CCCO3)[NH+]=C2)=C1	REAL300012109847	1	44	0.0	-67.05	353.78	5.35	-61.70
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCCC3=CC=CC=N3)[NH+]=C2)=C1	REAL300012109848	1	45	0.0	-66.74	372.30	7.12	-59.62
C[NH+](C)CCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109850	0	44	0.0	-81.26	351.47	5.90	-75.36
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C[NH2+]CC3CC3)=C2)=C1	REAL300012109851	0	44	0.0	-77.72	358.06	8.29	-69.43
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCCCN3C=CN=C3)[NH+]=C2)=C1	REAL300012109852	1	46	0.0	-75.79	380.10	8.47	-67.32
COCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=[NH+]1	REAL300012109853	1	43	0.0	-67.26	351.87	4.94	-62.32
[NH3+]CC1(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CCCC1	REAL300012109854	0	47	0.0	-85.53	356.52	6.88	-78.65
CC1=CC(C2CCC[NH2+]2)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109855	0	44	0.0	-84.66	348.83	7.62	-77.04
C[NH2+]CC(O)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109857	0	41	0.0	-76.32	333.45	3.54	-72.78
CC1CC(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C[NH2+]1	REAL300012109860	0	44	0.0	-87.46	344.16	7.30	-80.16
[NH3+]CC1CCCN1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109865	0	49	0.0	-94.90	374.19	4.22	-90.68
NCC1CCC[N@@H+]1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109865	1	49	0.0	-74.50	373.20	6.94	-67.56
NCC1CCC[N@H+]1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109865	1	49	0.0	-77.06	375.70	7.04	-70.02
CC(C)[N@@H+]1CCOC(CN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C1	REAL300012109866	0	51	0.0	-77.49	389.75	6.59	-70.90
CC(C)[N@H+]1CCOC(CN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C1	REAL300012109866	1	51	0.0	-77.45	396.43	6.67	-70.78
CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC[NH2+]CC1	REAL300012109868	0	47	0.0	-89.79	351.66	7.51	-82.28
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C3COCC[NH2+]3)=C2)=C1	REAL300012109869	0	42	0.0	-79.51	333.63	5.32	-74.19
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3COCC[NH2+]3)C=C2)=C1	REAL300012109870	0	42	0.0	-88.10	333.59	5.31	-82.79
[NH3+]C(CO)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C(F)(F)F	REAL300012109871	0	41	0.0	-91.54	339.21	2.14	-89.40
[NH3+]CCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C(F)(F)F	REAL300012109872	0	41	0.0	-90.86	349.50	4.76	-86.10
CC1(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CC[NH2+]CC1	REAL300012109873	0	47	0.0	-84.09	351.77	7.51	-76.58
COC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)C(C)[NH3+]	REAL300012109874	0	44	0.0	-89.22	349.97	4.53	-84.69
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C3=CC[NH2+]CC3)=C2)=C1	REAL300012109878	0	42	0.0	-79.03	338.18	7.46	-71.57
[NH3+]C(CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1)CC1CC1	REAL300012109880	0	47	0.0	-75.88	371.75	7.85	-68.03
CC1=CC(C2CC[NH2+]CC2)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109881	0	47	0.0	-87.55	366.07	8.06	-79.49
[NH3+]CC(CO)CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109882	0	44	0.0	-79.96	347.88	3.26	-76.70
CCC1CC2=C(C=CC=C2C2=CC(C(=O)[O-])=CC=C2CO)C[NH2+]1	REAL300012109883	0	44	0.0	-75.66	344.85	7.58	-68.08
[NH3+]CC1=NOC(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=N1	REAL300012109884	1	39	0.0	-85.76	333.96	2.58	-83.18
[NH3+]CC1=NC(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=NO1	REAL300012109885	1	39	0.0	-97.73	333.82	2.67	-95.06
C[NH2+]CC1=CN(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)N=N1	REAL300012109886	0	43	0.0	-94.28	357.63	5.70	-88.58
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCCCCO)[NH+]=C2)=C1	REAL300012109888	1	43	0.0	-67.56	351.13	3.31	-64.25
CC1(C)CC2=C(C3=CC(C(=O)[O-])=CC=C3CO)C=CC=C2C1[NH3+]	REAL300012109889	0	44	0.0	-94.80	341.91	6.35	-88.45
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(O)C3CCC[NH2+]C3)C=C2)=C1	REAL300012109893	0	48	0.0	-78.08	371.07	5.02	-73.06
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(CC3CC[NH2+]C3)=C2)=C1	REAL300012109894	0	44	0.0	-65.56	346.29	7.38	-58.18
CC1=C(CC(C[NH3+])CO)C=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109897	0	47	0.0	-96.41	360.29	3.42	-92.99
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C[NH+]3CCCCC3)=C2)=C1	REAL300012109899	0	47	0.0	-72.09	362.06	9.73	-62.36
C[C@@H]1[NH2+]CCO[C@H]1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109900	0	45	0.0	-88.08	354.03	5.88	-82.20
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1C1CCC[NH2+]1	REAL300012109901	0	44	0.0	-86.52	340.40	7.39	-79.13
O=C([O-])C1=CC=C(CO)C(C2=CC=C([C@H]3[NH2+]CC[C@H]3O)C=C2)=C1	REAL300012109902	0	42	0.0	-84.92	332.78	3.76	-81.16
O=C([O-])C1=CC=C(CO)C(C2=CC=C(S(=O)(=O)N3CC[NH2+]CC3)C=C2)=C1	REAL300012109904	1	46	0.0	-84.71	377.64	3.55	-81.16
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(S(=O)(=O)N3CC[NH2+]CC3)=C2)=C1	REAL300012109905	1	46	0.0	-80.91	377.68	3.55	-77.36
C[NH2+]CCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109906	0	41	0.0	-83.52	333.89	5.55	-77.97
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NC(=O)C3CCC[NH2+]C3)N=C2)=C1	REAL300012109910	0	47	0.0	-95.95	374.10	5.43	-90.52
[NH3+]CC1(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CCOCC1	REAL300012109911	0	48	0.0	-75.61	358.96	4.88	-70.73
[NH3+]C(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)C1CCC1	REAL300012109912	0	44	0.0	-91.47	348.56	6.70	-84.77
[NH3+]CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CCC1	REAL300012109913	0	44	0.0	-93.09	343.92	6.38	-86.71
[NH3+]CC1(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CCC1	REAL300012109914	0	44	0.0	-87.53	343.95	6.38	-81.15
CN(C)CC[NH2+]CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109915	0	48	0.0	-85.28	381.82	5.55	-79.73
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3C[NH2+]CCO3)C=C2)=C1	REAL300012109916	0	42	0.0	-88.77	335.85	5.35	-83.42
[NH3+]C(C1=CC=CC=C1)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109917	0	44	0.0	-95.74	355.92	7.71	-88.03
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C3C[NH2+]CCO3)=C2)=C1	REAL300012109918	0	42	0.0	-80.14	335.91	5.37	-74.77
[NH3+]C(CC1=CC=CC=N1)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109919	0	46	0.0	-89.38	374.52	6.68	-82.70
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)N3CC[NH2+]CC3)C=C2)=C1	REAL300012109920	0	45	0.0	-99.50	354.10	5.44	-94.06
[NH3+]C1CCN(S(=O)(=O)C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109922	0	49	0.0	-90.86	397.67	3.20	-87.66
[NH3+]CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CCOCC1	REAL300012109923	0	48	0.0	-94.52	358.94	4.89	-89.63
[NH3+]CC(O)COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109924	0	42	0.0	-94.12	344.64	1.34	-92.78
C[NH2+]CC(=O)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109926	0	40	0.0	-87.59	334.53	3.96	-83.63
CCC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)N1CC[NH2+]CC1	REAL300012109928	0	52	0.0	-89.43	382.68	6.37	-83.06
CCC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)[NH+]1CCNCC1	REAL300012109928	1	52	0.0	-79.70	391.10	7.23	-72.47
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC3=CC=C(C[NH2+]C4CC4)C=C3)C=C2)=C1	REAL300012109929	0	52	0.0	-77.79	425.04	10.30	-67.49
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C[NH+]3CCCC3)C=C2)=C1	REAL300012109930	0	44	0.0	-78.71	345.30	9.02	-69.69
CCOCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=[NH+]1	REAL300012109934	1	46	0.0	-67.08	373.74	5.91	-61.17
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C[NH2+]CC3=CC=CC=C3)C=C2)=C1	REAL300012109935	0	47	0.0	-88.96	386.27	9.72	-79.24
CCC(C[NH3+])CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109936	0	46	0.0	-71.38	353.10	6.78	-64.60
[NH3+]CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CCCCC1	REAL300012109937	0	50	0.0	-82.26	367.28	7.21	-75.05
[NH3+]CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CCCC1	REAL300012109938	0	47	0.0	-83.19	356.53	6.89	-76.30
C[NH2+]CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109941	0	44	0.0	-78.90	354.37	7.81	-71.09
[NH3+]CC1(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CCCCC1	REAL300012109943	0	50	0.0	-72.67	367.29	7.21	-65.46
CC(C)[NH2+]CCOC1=CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2C=C1	REAL300012109944	0	53	0.0	-83.94	418.66	9.20	-74.74
COCC([NH3+])C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109949	0	41	0.0	-83.38	333.56	3.85	-79.53
CC([NH3+])(CO)CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109959	0	44	0.0	-78.12	346.95	2.75	-75.37
[NH3+]C1(CO)CCC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2C1	REAL300012109963	0	45	0.0	-88.51	347.94	2.86	-85.65
[NH3+]C1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC(F)C1	REAL300012109965	0	41	0.0	-82.58	326.23	5.95	-76.63
[NH3+]C1CCC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2NC1=O	REAL300012109967	0	42	0.0	-86.07	334.60	3.44	-82.63
[NH3+][C@]1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C[C@H](O)C1	REAL300012109981	0	42	0.0	-81.19	330.72	2.77	-78.42
[NH3+]CC1=CC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2C=C1	REAL300012109982	0	40	0.0	-86.20	328.96	6.25	-79.95
C[NH+](C)C1CCN(CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109984	0	52	0.0	-78.57	396.01	7.47	-71.10
CN(C)C1CC[N@H+](CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109984	1	52	0.0	-80.05	398.59	7.66	-72.39
CN(C)C1CC[N@@H+](CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109984	1	52	0.0	-79.64	398.51	7.77	-71.87
[NH3+]CCC1=CNC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C12	REAL300012109996	0	41	0.0	-77.79	336.31	4.83	-72.96
O=C([O-])C1=CC=C(CO)C(C2=CC=C3OC4(CCC4)C[NH2+]CC3=C2)=C1	REAL300012109998	0	46	0.0	-78.90	355.14	6.64	-72.26
O=C([O-])C1=CC=C(CO)C(C2=CN=C(C3CCCC[NH2+]3)N=C2)=C1	REAL300012109999	0	42	0.0	-71.30	335.27	4.80	-66.50
N#CCCC(NC1=CC=[NH+]C2=CC(C(F)(F)F)=CC=C12)C(=O)[O-]	REAL300013385024	0	35	0.0	-48.50	314.85	8.20	-40.30
N#CCCC(NC1=CC=[NH+]C2=CC(Br)=CC=C12)C(=O)[O-]	REAL300013385063	1	32	0.0	-46.73	297.33	7.83	-38.90
N#CCCC(NC1=CC(N2CCCCC2CO)=NC=[NH+]1)C(=O)[O-]	REAL300013385096	0	44	0.0	-49.17	353.72	4.61	-44.56
N#CCCC(NC1=CC(N2CCCCC2CO)=[NH+]C=N1)C(=O)[O-]	REAL300013385096	1	44	0.0	-51.36	353.96	4.77	-46.59
CN1CCN(C2=CC(NC(CCC#N)C(=O)[O-])=[NH+]C=N2)CC1=O	REAL300013385106	0	41	0.0	-56.93	340.68	6.10	-50.83
CN1CCN(C2=CC(NC(CCC#N)C(=O)[O-])=NC=[NH+]2)CC1=O	REAL300013385106	1	41	0.0	-49.47	333.55	5.34	-44.13
N#CCCC(NC1=CC=[NH+]C2=CC=C(OC3=CC=CC=C3)C=C12)C(=O)[O-]	REAL300013385123	0	43	0.0	-49.85	364.83	10.08	-39.77
CC(C)NC1=NC(NCCO)=[NH+]C(NC(CCC#N)C(=O)[O-])=N1	REAL300013385134	0	44	0.0	-35.24	369.66	7.89	-27.35
CC(C)NC1=NC(NCCO)=NC(NC(CCC#N)C(=O)[O-])=[NH+]1	REAL300013385134	1	44	0.0	-36.41	369.79	7.91	-28.50
CC(C)NC1=[NH+]C(NCCO)=NC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385134	1	44	0.0	-49.27	369.44	7.91	-41.36
CCNC1=[NH+]C(NC(CCC#N)C(=O)[O-])=NC(NC(C)(C)C)=N1	REAL300013385141	0	46	0.0	-34.67	371.63	12.15	-22.52
CCNC1=NC(NC(CCC#N)C(=O)[O-])=[NH+]C(NC(C)(C)C)=N1	REAL300013385141	1	46	0.0	-33.73	368.18	11.81	-21.92
CCNC1=NC(NC(CCC#N)C(=O)[O-])=NC(NC(C)(C)C)=[NH+]1	REAL300013385141	1	46	0.0	-45.37	369.91	11.87	-33.50
CN(C1=CC=CC=C1)C1=CC(NC(CCC#N)C(=O)[O-])=[NH+]C=N1	REAL300013385145	1	40	0.0	-51.15	341.27	9.94	-41.21
N#CCCC(NC1=CC=[NH+]C2=CC(F)=C(Cl)C=C12)C(=O)[O-]	REAL300013385158	1	32	0.0	-49.10	298.04	7.77	-41.33
CC(O)C1CCN(C2=CC(NC(CCC#N)C(=O)[O-])=[NH+]C=N2)C1	REAL300013385159	0	44	0.0	-50.73	352.35	5.73	-45.00
CC(O)C1CCN(C2=CC(NC(CCC#N)C(=O)[O-])=NC=[NH+]2)C1	REAL300013385159	1	44	0.0	-52.40	353.78	5.10	-47.30
CC(C)OC1=CC2=C(NC(CCC#N)C(=O)[O-])C=C[NH+]=C2C=C1	REAL300013385163	0	42	0.0	-49.68	345.43	8.04	-41.64
C[NH+](C)CCNS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385196	0	48	0.0	-77.81	412.94	5.48	-72.33
C[NH+](C)CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(C3=CC=CC=C3)=CSC2=N1	REAL300013385246	1	49	0.0	-56.56	411.14	11.73	-44.83
N#CCCC(NC1=CC=[NH+]C2=CC=C(Br)C=C12)C(=O)[O-]	REAL300013385247	1	32	0.0	-49.14	297.58	7.80	-41.34
N#CCCC(NC1=CC=[NH+]C2=C(Br)C=CC=C12)C(=O)[O-]	REAL300013385252	1	32	0.0	-43.01	294.16	7.91	-35.10
CCOC1=CC2=[NH+]C=CC(NC(CCC#N)C(=O)[O-])=C2C=C1OCC	REAL300013385259	0	46	0.0	-49.33	378.42	8.27	-41.06
COC1=CC2=[NH+]C=CC(NC(CCC#N)C(=O)[O-])=C2C=C1Br	REAL300013385284	0	36	0.0	-49.73	326.07	7.15	-42.58
CC1(C)CCCN(C2=CC=[NH+]C(NC(CCC#N)C(=O)[O-])=N2)C1	REAL300013385291	0	46	0.0	-42.44	360.40	10.31	-32.13
COC1=CC2=[NH+]C=CC(NC(CCC#N)C(=O)[O-])=C2C=C1OC	REAL300013385298	0	40	0.0	-49.75	334.71	6.44	-43.31
N#CCCC(NC1=[NH+]C=CC(N2CC3=CC=CC=C3C2)=N1)C(=O)[O-]	REAL300013385311	0	41	0.0	-43.19	346.07	10.09	-33.10
CC1=[NH+]C(NC2=CC=CC=C2)=CC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385327	1	40	0.0	-43.66	339.39	9.19	-34.47
CC1=NC(NC2=CC=CC=C2)=CC(NC(CCC#N)C(=O)[O-])=[NH+]1	REAL300013385327	1	40	0.0	-44.78	341.62	9.62	-35.16
CN(C1=CC=[NH+]C(NC(CCC#N)C(=O)[O-])=N1)C1CCCCC1	REAL300013385330	0	46	0.0	-40.79	362.42	11.37	-29.42
CC1=CC(N(C)C2=CC=CC=C2)=NC(NC(CCC#N)C(=O)[O-])=[NH+]1	REAL300013385333	0	43	0.0	-41.01	363.18	11.26	-29.75
CN(C1=[NH+]C=CC(NC(CCC#N)C(=O)[O-])=N1)C1CCCCC1	REAL300013385336	0	46	0.0	-47.45	361.78	11.40	-36.05
N#CCCC(NC1=CC=[NH+]C2=CC(OC(F)(F)F)=CC=C12)C(=O)[O-]	REAL300013385360	0	36	0.0	-47.64	321.96	7.03	-40.61
CC1=C(Cl)C2=[NH+]C=CC(NC(CCC#N)C(=O)[O-])=C2C=C1	REAL300013385364	1	35	0.0	-42.86	308.56	8.36	-34.50
O=C([O-])C1=CN=C(NCC2CCCC3=[NH+]C=CN32)C(Cl)=C1	REAL300013385392	1	36	0.0	-59.93	304.41	8.60	-51.33
O=C([O-])C1=CC2=C(NCC3CCCC4=[NH+]C=CN43)N=CNC2=N1	REAL300013385393	1	39	0.0	-90.04	317.54	8.94	-81.10
O=C([O-])C1=CC=C[NH+]=C1N1CCC(CCC(F)(F)F)CC1	REAL300013385419	0	38	0.0	-53.11	309.28	9.44	-43.67
O=C([O-])C1=CC=C[NH+]=C1N1CCC(N2CC(=O)NC2=O)CC1	REAL300013385481	0	38	0.0	-70.00	307.21	4.74	-65.26
O=C([O-])C1=CC=C[NH+]=C1N1CCC(CN2C=C(Br)C=N2)CC1	REAL300013385509	0	39	0.0	-48.03	334.46	9.33	-38.70
CN1C2=C(CN(C3=[NH+]C=CC=C3C(=O)[O-])CC2)C2=CC=C(Cl)C(F)=C21	REAL300013385536	0	40	0.0	-53.25	342.13	11.28	-41.97
O=C([O-])C1=CC=C[NH+]=C1N1CCC2=CC=C(Br)C=C2CC1	REAL300013385572	0	36	0.0	-49.72	291.71	9.22	-40.50
CCCC1=[NH+]C=CN1C1CCCN(C2=CC=CC(C(=O)[O-])=N2)C1	REAL300013385615	1	45	0.0	-59.21	354.01	9.66	-49.55
CCCC1=NC=CN1C1CCCN(C2=[NH+]C=CC=C2C(=O)[O-])C1	REAL300013385616	0	45	0.0	-52.26	352.59	10.48	-41.78
CCCC1=[NH+]C=CN1C1CCCN(C2=NC=C(C(=O)[O-])C=C2Cl)C1	REAL300013385617	1	45	0.0	-56.05	372.87	10.19	-45.86
CCCC1=[NH+]C=CN1C1CCCN(C2=CC=CC(C(=O)[O-])=N2)C1	REAL300013385618	1	45	0.0	-59.21	354.01	9.66	-49.55
CCCC1=[NH+]C=CN1C1CCCN(C2=CC=CC(C(=O)[O-])=N2)C1	REAL300013385619	1	45	0.0	-59.21	354.01	9.66	-49.55
CCCC1=[NH+]C=CN1C1CCCN(C2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385620	1	48	0.0	-85.58	379.54	11.46	-74.12
O=C([O-])C1=CC=C[NH+]=C1N1CCCC(CCC(F)(F)F)C1	REAL300013385631	0	38	0.0	-50.03	309.29	9.40	-40.63
O=C([O-])C1=CC=C[NH+]=C1N1CCCC(C(=O)N2CC3CCC2C3)C1	REAL300013385659	0	47	0.0	-46.74	356.51	9.55	-37.19
O=C([O-])C1=CC=C[NH+]=C1N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1	REAL300013385665	0	43	0.0	-56.02	352.81	9.71	-46.31
C[C@H]1C[C@H](C2=NNC(=O)N2C)CN(C2=[NH+]C=CC=C2C(=O)[O-])C1	REAL300013385731	0	42	0.0	-48.75	329.16	7.39	-41.36
O=C([O-])C1=CC=C[NH+]=C1N1CCC(C2=CC(F)=CC(F)=C2)CC1	REAL300013385749	0	39	0.0	-53.08	320.32	10.59	-42.49
CCOC(=O)C1CC12CCN(C1=[NH+]C=CC=C1C(=O)[O-])CC2	REAL300013385755	0	42	0.0	-51.28	337.27	9.92	-41.36
O=C([O-])C1CCN(C2=CC(N3CCCC(CO)C3)=NC=[NH+]2)C1	REAL300013385769	0	44	0.0	-51.83	331.81	4.67	-47.16
O=C([O-])C1CCN(C2=CC(N3CCCC(CO)C3)=[NH+]C=N2)C1	REAL300013385769	1	44	0.0	-61.87	333.25	4.87	-57.00
COC1=CC2=NC(N3CCC(C(=O)[O-])C3)=[NH+]C(N)=C2C=C1OC	REAL300013385785	0	41	0.0	-46.16	323.09	5.03	-41.13
O=C([O-])C1CCN(C2=CC=[NH+]C3=CC(C(F)(F)F)=CC=C32)C1	REAL300013385790	0	35	0.0	-54.97	297.42	7.83	-47.14
CC(C)(C)C1=CC(N2CCC(C(=O)[O-])C2)=NC(C(C)(C)C)=[NH+]1	REAL300013385794	1	49	0.0	-52.98	364.83	9.54	-43.44
CC1=CC(N2CCC(C(=O)[O-])C2)=NC(C2=CC=C([N+](=O)[O-])C=C2)=[NH+]1	REAL300013385801	1	40	0.0	-65.25	334.97	9.44	-55.81
O=C([O-])C1CCN(C2=CC=[NH+]C3=CC(Br)=CC=C32)C1	REAL300013385827	1	32	0.0	-53.02	280.13	7.43	-45.59
CC1=[NH+]C2=CC=C(Br)C=C2C(N2CCC(C(=O)[O-])C2)=C1C	REAL300013385845	0	38	0.0	-60.57	304.70	8.04	-52.53
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC3=C(C=C2[NH+]=C1)OCO3	REAL300013385868	1	44	0.0	-64.98	348.12	7.17	-57.81
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC=C(C)C(C)=C2[NH+]=C1	REAL300013385869	1	47	0.0	-62.43	357.48	9.81	-52.62
O=C([O-])C1CCN(C2=CC(N3CCCCC3CO)=NC=[NH+]2)C1	REAL300013385884	0	44	0.0	-52.53	329.24	4.80	-47.73
O=C([O-])C1CCN(C2=CC(N3CCCCC3CO)=[NH+]C=N2)C1	REAL300013385884	1	44	0.0	-59.01	334.43	4.37	-54.64
CC1=[NH+]C2=CC=C([N+](=O)[O-])C=C2C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385888	0	37	0.0	-73.78	300.37	7.48	-66.30
CN1CCN(C2=CC(N3CCC(C(=O)[O-])C3)=[NH+]C=N2)CC1=O	REAL300013385895	0	41	0.0	-59.92	316.77	5.38	-54.54
CN1CCN(C2=CC(N3CCC(C(=O)[O-])C3)=NC=[NH+]2)CC1=O	REAL300013385895	1	41	0.0	-61.94	314.54	4.95	-56.99
CC(C)C1OCCCC1NC1=CC(N2CCC(C(=O)[O-])C2)=NC=[NH+]1	REAL300013385900	0	50	0.0	-60.01	372.26	8.51	-51.50
CC(C)C1OCCCC1NC1=CC(N2CCC(C(=O)[O-])C2)=[NH+]C=N1	REAL300013385900	1	50	0.0	-50.23	369.66	7.98	-42.25
O=C([O-])C1CCN(C2=CC=[NH+]C3=CC=C(OC4=CC=CC=C4)C=C32)C1	REAL300013385912	0	43	0.0	-70.33	339.94	9.09	-61.24
O=C([O-])C1CCN(C2=CC(C3CC3)=[NH+]C3=C(Br)C=CC=C23)C1	REAL300013385918	1	39	0.0	-42.91	327.03	9.77	-33.14
CC(C)NC1=[NH+]C(NCCO)=NC(N2CCC(C(=O)[O-])C2)=N1	REAL300013385930	0	44	0.0	-53.42	347.39	6.79	-46.63
CC(C)NC1=NC(NCCO)=[NH+]C(N2CCC(C(=O)[O-])C2)=N1	REAL300013385930	1	44	0.0	-47.23	350.16	6.68	-40.55
CC(C)NC1=NC(NCCO)=NC(N2CCC(C(=O)[O-])C2)=[NH+]1	REAL300013385930	1	44	0.0	-39.29	349.14	6.24	-33.05
CCNC1=[NH+]C(NC(C)(C)C)=NC(N2CCC(C(=O)[O-])C2)=N1	REAL300013385937	0	46	0.0	-51.36	347.12	10.65	-40.71
CCNC1=NC(NC(C)(C)C)=NC(N2CCC(C(=O)[O-])C2)=[NH+]1	REAL300013385937	1	46	0.0	-45.70	351.34	10.91	-34.79
CCNC1=NC(NC(C)(C)C)=[NH+]C(N2CCC(C(=O)[O-])C2)=N1	REAL300013385937	1	46	0.0	-43.04	349.17	10.61	-32.43
CC(O)C1CCN(C2=CC(N3CCC(C(=O)[O-])C3)=[NH+]C=N2)C1	REAL300013385960	0	44	0.0	-51.32	338.40	4.57	-46.75
CC(O)C1CCN(C2=CC(N3CCC(C(=O)[O-])C3)=NC=[NH+]2)C1	REAL300013385960	1	44	0.0	-59.33	334.79	4.57	-54.76
CC(C)OC1=CC2=C(N3CCC(C(=O)[O-])C3)C=C[NH+]=C2C=C1	REAL300013385963	0	42	0.0	-65.78	319.39	6.97	-58.81
CCOC(=O)C1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=C(C[NH+](C)C)N=C2S1	REAL300013385995	1	51	0.0	-62.53	412.63	10.62	-51.91
C[NH+](C)CCNS(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385999	0	48	0.0	-84.69	396.43	5.70	-78.99
COC1=CC(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)=NC=N1	REAL300013458701	1	41	0.0	-40.28	330.48	4.10	-36.18
CCOC(=O)CN1C=CC=C(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)C1=O	REAL300013458824	1	51	0.0	-50.37	410.75	8.28	-42.09
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CC1=CC=C(C[NH+]2CCN(C(=O)NCCCCC(=O)[O-])CC2)C=C1	REAL300013685623	1	51	0.0	-79.50	393.12	9.76	-69.74
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CC(CNC(=O)NCCCCC(=O)[O-])C1=CC=C(N(C)C)[NH+]=C1	REAL300013685674	1	49	0.0	-67.53	386.39	6.75	-60.78
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CC(CNC(=O)NCC1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCCC1	REAL300013685931	0	48	0.0	-72.35	375.81	7.50	-64.85
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CCCC[N@H+](C)CC1CCN(C(=O)NCC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300013685941	0	57	0.0	-80.40	428.62	11.18	-69.22
CCCC[N@@H+](C)CC1CCN(C(=O)NCC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300013685941	1	57	0.0	-82.08	428.68	11.15	-70.93
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CC(C[N@@H+]1CCCC(C)C1)NC(=O)NCC1=CC=CC(C(=O)[O-])=C1	REAL300013685978	0	51	0.0	-72.25	394.80	8.54	-63.71
CC(C[N@H+]1CCCC(C)C1)NC(=O)NCC1=CC=CC(C(=O)[O-])=C1	REAL300013685978	1	51	0.0	-72.67	394.94	8.57	-64.10
CC1CC(C)C[NH+](C(C)(C)CNC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C1	REAL300013685981	0	57	0.0	-68.70	414.59	9.02	-59.68
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)NCC1=CC=CC(C(=O)[O-])=C1	REAL300013685982	0	54	0.0	-72.71	415.76	9.15	-63.56
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CC1CCC[N@H+](C(C)(C)CNC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C1	REAL300013685983	1	54	0.0	-68.94	400.27	8.43	-60.51
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C1	REAL300013685985	0	52	0.0	-75.97	413.15	9.70	-66.27
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C1	REAL300013685985	1	52	0.0	-75.57	413.03	9.71	-65.86
CN(C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716662	0	57	0.0	-82.11	414.14	8.22	-73.89
CN(C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716662	1	57	0.0	-81.06	409.76	7.69	-73.37
CC(C)(C)C[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716670	0	63	0.0	-79.62	463.15	10.36	-69.26
CC(C)(C)C[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716670	1	63	0.0	-78.66	462.93	10.34	-68.32
C[N@@H+]1CCC2=C(C=C(CNC(=O)NCC(C)(C)C(=O)[O-])C(=O)N2)C1	REAL300013716682	0	48	0.0	-98.93	376.29	4.25	-94.68
C[N@H+]1CCC2=C(C=C(CNC(=O)NCC(C)(C)C(=O)[O-])C(=O)N2)C1	REAL300013716682	1	48	0.0	-99.18	376.88	4.25	-94.93
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)NCC(C)(C)C(=O)[O-])C2	REAL300013716686	1	47	0.0	-73.92	358.62	7.11	-66.81
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)NCC(C)(C)C(=O)[O-])C2	REAL300013716706	1	47	0.0	-73.92	358.62	7.11	-66.81
CC(C)(CNC(=O)N1CCC(NC2=CC=[NH+]C=C2Cl)CC1)C(=O)[O-]	REAL300013716720	1	47	0.0	-78.52	374.75	6.64	-71.88
C[C@H]1[C@@H]([NH+]2CCOCC2)CCN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716752	1	49	0.0	-78.24	353.77	5.91	-72.33
C[N@@H+]1CC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013716783	0	48	0.0	-81.26	369.03	6.94	-74.32
C[N@H+]1CC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013716783	1	48	0.0	-81.46	376.83	7.74	-73.72
CN1N=CC=C1[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716799	0	58	0.0	-87.83	451.47	8.61	-79.22
CN1N=CC=C1[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716799	1	58	0.0	-86.19	450.75	8.52	-77.67
CC(C)(CNC(=O)NC1CC2CCC(C1)[NH+]2C1CC1)C(=O)[O-]	REAL300013716805	0	49	0.0	-74.38	350.49	8.16	-66.22
CC1=C[NH+]=CC=C1N1CCN(C(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716813	0	47	0.0	-75.53	359.63	6.53	-69.00
CCCC1=[NH+]C=CN1CCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716857	1	48	0.0	-71.40	377.07	6.99	-64.41
CC(C)(CNC(=O)N1CC23CCCC2(C1)C[NH+](CC1=CC=CC=C1)C3)C(=O)[O-]	REAL300013716865	0	59	0.0	-88.03	432.24	10.99	-77.04
C[NH+]1CC23CCCC2(CN(C(=O)NCC(C)(C)C(=O)[O-])C3)C1	REAL300013716873	0	49	0.0	-86.71	354.84	7.31	-79.40
CC(C)(CNC(=O)NCC(C1=CSC=C1)[NH+]1CCCC1)C(=O)[O-]	REAL300013716878	0	48	0.0	-72.71	375.62	7.82	-64.89
C[NH+]1CCN(C(CNC(=O)NCC(C)(C)C(=O)[O-])C2=CC=C(F)C=C2)CC1	REAL300013716939	0	56	0.0	-78.26	427.12	6.88	-71.38
CC(C)(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCCC2)C1)C(=O)[O-]	REAL300013716942	0	58	0.0	-68.68	422.40	9.33	-59.35
CC(C)(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCCC2)C1)C(=O)[O-]	REAL300013716942	1	58	0.0	-71.14	425.82	9.45	-61.69
CC(C)(CNC(=O)NCCCN1C=[NH+]C2=C1CCCC2)C(=O)[O-]	REAL300013716970	1	49	0.0	-72.54	380.95	8.24	-64.30
CC(C)(CNC(=O)N[C@H]1CCC[N@@H+](C2CCCC2)C1)C(=O)[O-]	REAL300013716986	0	51	0.0	-74.64	372.91	7.18	-67.46
CC(C)(CNC(=O)N[C@H]1CCC[N@H+](C2CCCC2)C1)C(=O)[O-]	REAL300013716986	1	51	0.0	-76.28	370.11	7.70	-68.58
CC(C)(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCC2)C1)C(=O)[O-]	REAL300013716991	0	55	0.0	-70.27	411.26	8.89	-61.38
CC(C)(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCC2)C1)C(=O)[O-]	REAL300013716991	1	55	0.0	-70.68	412.89	8.95	-61.73
CN(C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCCCC(=O)[O-]	REAL300013855695	0	54	0.0	-70.46	399.53	7.31	-63.15
CN(C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCCCC(=O)[O-]	REAL300013855695	1	54	0.0	-71.30	394.68	6.76	-64.54
CC(C)(C)C[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCC(=O)[O-]	REAL300013855702	0	60	0.0	-74.19	449.21	9.70	-64.49
CC(C)(C)C[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCC(=O)[O-]	REAL300013855702	1	60	0.0	-73.30	449.64	9.67	-63.63
C[N@@H+]1CCC2=C(C=C(CNC(=O)NCCCC(=O)[O-])C(=O)N2)C1	REAL300013855713	0	45	0.0	-93.08	362.92	3.60	-89.48
C[N@H+]1CCC2=C(C=C(CNC(=O)NCCCC(=O)[O-])C(=O)N2)C1	REAL300013855713	1	45	0.0	-92.95	362.94	3.59	-89.36
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)NCCCC(=O)[O-])C2	REAL300013855718	1	44	0.0	-65.31	345.13	6.46	-58.85
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)NCCCC(=O)[O-])C2	REAL300013855735	1	44	0.0	-65.31	345.13	6.46	-58.85
O=C([O-])CCCNC(=O)N1CCC(NC2=CC=[NH+]C=C2Cl)CC1	REAL300013855745	1	44	0.0	-72.45	360.81	5.98	-66.47
C[N@@H+]1CC[C@@H](NC(=O)NCCCC(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013855796	0	45	0.0	-75.18	354.39	6.28	-68.90
C[N@H+]1CC[C@@H](NC(=O)NCCCC(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013855796	1	45	0.0	-75.21	363.48	7.06	-68.15
CN1N=CC=C1[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCC(=O)[O-]	REAL300013855806	0	55	0.0	-81.97	438.11	7.95	-74.02
CN1N=CC=C1[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCC(=O)[O-]	REAL300013855806	1	55	0.0	-81.00	436.81	7.86	-73.14
CC1=C[NH+]=CC=C1N1CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855819	0	44	0.0	-69.32	346.54	5.81	-63.51
O=C([O-])CCCNC(=O)N1CC23CCCC2(C1)C[NH+](CC1=CC=CC=C1)C3	REAL300013855862	0	56	0.0	-80.94	418.88	10.32	-70.62
O=C([O-])CCCNC(=O)NCC(C1=CSC=C1)[NH+]1CCCC1	REAL300013855870	0	45	0.0	-66.18	361.68	7.16	-59.02
C[NH+]1CCN(C(CNC(=O)NCCCC(=O)[O-])C2=CC=C(F)C=C2)CC1	REAL300013855915	0	53	0.0	-74.50	413.77	6.21	-68.29
O=C([O-])CCCNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCCC2)C1	REAL300013855918	0	55	0.0	-64.13	408.46	8.67	-55.46
O=C([O-])CCCNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCCC2)C1	REAL300013855918	1	55	0.0	-66.52	412.46	8.77	-57.75
O=C([O-])CCCNC(=O)NCCCN1C=[NH+]C2=C1CCCC2	REAL300013855940	1	46	0.0	-67.62	367.59	7.57	-60.05
O=C([O-])CCCNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCC2)C1	REAL300013855955	0	52	0.0	-65.48	397.32	8.23	-57.25
O=C([O-])CCCNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCC2)C1	REAL300013855955	1	52	0.0	-65.27	398.28	8.28	-56.99
CC1CN(C(=O)NCCCC(=O)[O-])C(C)C[N@H+](CC2=CC=CC=C2)C1	REAL300013855972	0	54	0.0	-70.85	398.36	10.06	-60.79
CC1CN(C(=O)NCCCC(=O)[O-])C(C)C[N@@H+](CC2=CC=CC=C2)C1	REAL300013855972	1	54	0.0	-66.13	389.46	10.59	-55.54
O=C([O-])CCCNC(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C2CCC2)C1	REAL300013855979	0	55	0.0	-72.00	405.18	10.60	-61.40
O=C([O-])CCCNC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C2CCC2)C1	REAL300013855979	1	55	0.0	-68.96	406.89	10.49	-58.47
CC(CNC(=O)N(C)C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893165	0	54	0.0	-80.52	396.37	7.52	-73.00
CC(CNC(=O)N(C)C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893165	1	54	0.0	-74.03	392.00	6.72	-67.31
CC(CNC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1CC(C)(C)C)C(=O)[O-]	REAL300013893172	0	60	0.0	-77.10	446.83	9.65	-67.45
CC(CNC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1CC(C)(C)C)C(=O)[O-]	REAL300013893172	1	60	0.0	-77.59	445.38	9.64	-67.95
CC(CNC(=O)NCC1=CC2=C(CC[N@H+](C)C2)NC1=O)C(=O)[O-]	REAL300013893183	0	45	0.0	-97.18	359.99	3.55	-93.63
CC(CNC(=O)NCC1=CC2=C(CC[N@@H+](C)C2)NC1=O)C(=O)[O-]	REAL300013893183	1	45	0.0	-97.25	360.79	3.58	-93.67
CC(CNC(=O)N1CCC2=C(C=C[NH+]=C2N(C)C)C1)C(=O)[O-]	REAL300013893188	1	44	0.0	-71.28	341.44	6.40	-64.88
CC(CNC(=O)N1CCC2=C(C=C[NH+]=C2N(C)C)C1)C(=O)[O-]	REAL300013893205	1	44	0.0	-71.28	341.44	6.40	-64.88
CC(CNC(=O)N1CCC(NC2=CC=[NH+]C=C2Cl)CC1)C(=O)[O-]	REAL300013893215	1	44	0.0	-77.87	357.91	5.95	-71.92
CC(CNC(=O)N[C@@H]1CC[N@H+](C)[C@H]1C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893266	0	45	0.0	-79.36	361.85	6.98	-72.38
CC(CNC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893266	1	45	0.0	-79.47	353.54	6.27	-73.20
CC(CNC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893276	0	55	0.0	-83.79	435.17	7.92	-75.87
CC(CNC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893276	1	55	0.0	-85.30	435.32	7.92	-77.38
CC1=C[NH+]=CC=C1N1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893289	0	44	0.0	-73.85	343.62	5.77	-68.08
CC(CNC(=O)N1CC23CCCC2(C1)C[NH+](CC1=CC=CC=C1)C3)C(=O)[O-]	REAL300013893332	0	56	0.0	-84.68	414.01	10.25	-74.43
CC(CNC(=O)NCC(C1=CSC=C1)[NH+]1CCCC1)C(=O)[O-]	REAL300013893340	0	45	0.0	-70.63	358.73	7.12	-63.51
CC(CNC(=O)NCC(C1=CC=C(F)C=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300013893385	0	53	0.0	-76.81	411.63	6.20	-70.61
CC(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCCC2)C1)C(=O)[O-]	REAL300013893388	0	55	0.0	-67.23	406.32	8.66	-58.57
CC(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCCC2)C1)C(=O)[O-]	REAL300013893388	1	55	0.0	-69.34	409.48	8.74	-60.60
CC(CNC(=O)NCCCN1C=[NH+]C2=C1CCCC2)C(=O)[O-]	REAL300013893410	1	46	0.0	-70.58	363.77	7.50	-63.08
CC(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(CCC2)C1)C(=O)[O-]	REAL300013893425	0	52	0.0	-68.39	395.29	8.26	-60.13
CC(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(CCC2)C1)C(=O)[O-]	REAL300013893425	1	52	0.0	-67.99	395.33	8.24	-59.75
CC(CNC(=O)N1CC(C)C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300013893442	0	54	0.0	-75.32	393.40	10.13	-65.19
CC(CNC(=O)N1CC(C)C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300013893442	1	54	0.0	-71.74	397.55	10.59	-61.15
CC(CNC(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C2CCC2)C1)C(=O)[O-]	REAL300013893449	0	55	0.0	-77.61	402.23	10.58	-67.03
CC(CNC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C2CCC2)C1)C(=O)[O-]	REAL300013893449	1	55	0.0	-73.47	403.93	10.45	-63.02
COCC[NH+](CCOC)CC(CC1=CC=CC=C1)NC(=O)NCC(C)C(=O)[O-]	REAL300013893515	0	61	0.0	-74.71	449.90	8.62	-66.09
CCOCC[N@H+](C)CC(CC1=CC=CC=C1)NC(=O)NCC(C)C(=O)[O-]	REAL300013893522	0	57	0.0	-76.90	439.22	8.57	-68.33
CCOCC[N@@H+](C)CC(CC1=CC=CC=C1)NC(=O)NCC(C)C(=O)[O-]	REAL300013893522	1	57	0.0	-80.56	436.26	7.89	-72.67
CC(CNC(=O)N(C)[C@H](C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300013893526	0	51	0.0	-68.76	381.36	10.56	-58.20
CC(CNC(=O)N(C)C1CCN(C2=CC=[NH+]C=C2)C1)C(=O)[O-]	REAL300013893551	0	44	0.0	-77.89	340.79	4.96	-72.93
COC1=CC=CC=C1N1CC[NH+](CCCNC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893594	0	57	0.0	-79.41	437.92	5.88	-73.53
CC(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C2(C1)CCOCC2)C(=O)[O-]	REAL300013893604	0	56	0.0	-72.05	412.01	6.92	-65.13
CC(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C2(C1)CCOCC2)C(=O)[O-]	REAL300013893604	1	56	0.0	-71.58	410.93	6.92	-64.66
CC(CNC(=O)N1CCCC[C@H]([NH+]2CCOCC2)C1)C(=O)[O-]	REAL300013893616	1	49	0.0	-76.15	350.54	6.25	-69.90
CC1=CC=C(C[NH+]2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893620	1	48	0.0	-77.48	368.67	8.94	-68.54
CC(CNC(=O)NCC1CCC[N@@H+](C2CCCC2)C1)C(=O)[O-]	REAL300013893637	0	51	0.0	-70.12	368.98	7.16	-62.96
CC(CNC(=O)NCC1CCC[N@H+](C2CCCC2)C1)C(=O)[O-]	REAL300013893637	1	51	0.0	-72.65	374.99	7.17	-65.48
CC(CNC(=O)NCC(C)C1=CC=C(N(C)C)[NH+]=C1)C(=O)[O-]	REAL300013893660	1	46	0.0	-66.01	362.75	5.96	-60.05
CC(CNC(=O)NCC(C)(C)C1=CC=C(N(C)C)[NH+]=C1)C(=O)[O-]	REAL300013893662	1	49	0.0	-64.09	376.47	6.47	-57.62
CCCC1=[NH+]C=CN1C1CCCN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893706	1	49	0.0	-69.47	378.05	8.80	-60.67
CC(CNC(=O)NC(C[NH+]1CCOCC1)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL300013893756	1	63	0.0	-77.54	434.91	8.02	-69.52
CC(CNC(=O)NC1C[N@H+](CC2=CC=CC=C2)C(C)(C)C1)C(=O)[O-]	REAL300013893775	0	51	0.0	-69.42	388.38	7.58	-61.84
CC(CNC(=O)NC1C[N@@H+](CC2=CC=CC=C2)C(C)(C)C1)C(=O)[O-]	REAL300013893775	1	51	0.0	-69.10	387.54	7.57	-61.53
CC(CNC(=O)NCCC1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300013893794	0	47	0.0	-76.35	373.90	7.08	-69.27
CC(CNC(=O)NC1CCCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893799	0	51	0.0	-77.40	382.69	8.07	-69.33
CC(CNC(=O)NC1CCCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893799	1	51	0.0	-75.36	383.38	8.11	-67.25
CC[N@H+](CCNC(=O)NCC(C)C(=O)[O-])CC1=CC=CC(Br)=C1	REAL300013893816	0	47	0.0	-76.59	388.15	7.61	-68.98
CC[N@@H+](CCNC(=O)NCC(C)C(=O)[O-])CC1=CC=CC(Br)=C1	REAL300013893816	1	47	0.0	-77.98	383.05	7.27	-70.71
CC(CNC(=O)N1CCC([N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1)C(=O)[O-]	REAL300013893847	0	52	0.0	-77.23	381.15	6.81	-70.42
CC(CNC(=O)N1CCC([N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1)C(=O)[O-]	REAL300013893847	1	52	0.0	-78.10	373.43	6.81	-71.29
CC(C)C(CNC(=O)NC1CC[NH+](CC2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893854	0	54	0.0	-75.82	417.41	8.75	-67.07
CC(=O)N1CCN(C2=CC(CNC(=O)NCC(C(=O)[O-])C(C)C)=CC=[NH+]2)CC1	REAL300013893858	1	57	0.0	-69.20	440.60	5.44	-63.76
CC(C)C(CNC(=O)NC1CC[NH+](CC2CC2)CC1)C(=O)[O-]	REAL300013893863	0	51	0.0	-67.17	383.95	7.37	-59.80
CC(C)C(CNC(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F)C(=O)[O-]	REAL300013893871	0	53	0.0	-51.44	410.58	10.14	-41.30
CCCC[N@H+](C)CC1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893877	0	59	0.0	-70.04	421.48	10.31	-59.73
CCCC[N@@H+](C)CC1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893877	1	59	0.0	-72.80	426.73	10.18	-62.62
CC(C)C(CNC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893882	0	53	0.0	-58.96	410.12	10.49	-48.47
CC1=CC=C(CN(CC[NH+](C)C)C(=O)NCC(C(=O)[O-])C(C)C)O1	REAL300013893883	0	53	0.0	-64.48	413.66	9.26	-55.22
CC(C)C(CNC(=O)N1CCC(C[N@H+](C)C(C)C)CC1)C(=O)[O-]	REAL300013893885	0	56	0.0	-67.78	395.17	9.30	-58.48
CC(C)C(CNC(=O)N1CCC(C[N@@H+](C)C(C)C)CC1)C(=O)[O-]	REAL300013893885	1	56	0.0	-67.32	395.17	9.30	-58.02
CC[NH+](CC)C(CNC(=O)NCC(C(=O)[O-])C(C)C)C1=CC=CO1	REAL300013893890	0	53	0.0	-53.95	386.65	7.18	-46.77
CC(C)C(CNC(=O)NCC[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300013893893	0	50	0.0	-67.31	388.26	7.48	-59.83
CC(C)C(CNC(=O)NCC[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300013893893	1	50	0.0	-64.73	383.05	7.58	-57.15
CC(C)C(CNC(=O)NCC[N@@H+]1CCC2=C(C=CS2)C1)C(=O)[O-]	REAL300013893894	1	48	0.0	-68.29	382.03	7.01	-61.28
CC(C)C(CNC(=O)NCC[N@H+]1CCC2=C(C=CS2)C1)C(=O)[O-]	REAL300013893894	1	48	0.0	-68.28	382.05	7.02	-61.26
CC(C)C(CNC(=O)NC(C)C[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300013893917	0	53	0.0	-60.96	387.57	7.70	-53.26
CC(C)C(CNC(=O)NC(C)C[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300013893917	1	53	0.0	-63.55	392.83	7.60	-55.95
CC(C)C(CNC(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1)C(=O)[O-]	REAL300013893921	0	59	0.0	-55.52	407.36	8.18	-47.34
CC(C)C(CNC(=O)NC(C)C[NH+]1CC(C)CC(C)C1)C(=O)[O-]	REAL300013893922	0	56	0.0	-61.41	407.85	8.25	-53.16
CC(C)C(CNC(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300013893923	0	56	0.0	-56.20	391.91	7.51	-48.69
CC(C)C(CNC(=O)NCC(C)(C)[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300013893923	1	56	0.0	-56.31	391.83	7.63	-48.68
CC(C)C(CNC(=O)NC1CC[N@@H+](C(C)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893926	0	54	0.0	-64.00	411.18	8.75	-55.25
CC(C)C(CNC(=O)NC1CC[N@H+](C(C)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893926	1	54	0.0	-65.67	411.06	8.77	-56.90
CC[NH+]1CCN(C(=O)CC2CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC2)CC1	REAL300013893945	1	64	0.0	-79.09	456.98	9.51	-69.58
CC(C)C(CNC(=O)NC1CC[NH+](CCC(=O)N(C)C)CC1)C(=O)[O-]	REAL300013893960	0	57	0.0	-73.23	423.54	6.19	-67.04
CC1=[NH+]C=CN1CC(C)CNC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893961	1	48	0.0	-61.46	369.95	7.04	-54.42
CC(C)C(CNC(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1)C(=O)[O-]	REAL300013893970	0	61	0.0	-59.06	424.93	6.03	-53.03
CC(C)C(CNC(=O)N1CCC[N@H+](CC2CCCCC2)CC1)C(=O)[O-]	REAL300013893987	0	60	0.0	-59.67	421.82	11.15	-48.52
CC(C)C(CNC(=O)N1CCC[N@@H+](CC2CCCCC2)CC1)C(=O)[O-]	REAL300013893987	1	60	0.0	-63.13	416.70	11.25	-51.88
CC(C)C(CNC(=O)N1CC[NH+](CCC(C)(C)C)CC1)C(=O)[O-]	REAL300013893998	0	56	0.0	-65.57	403.91	8.94	-56.63