COC(=O)C1=CC(N)=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=C1C	REAL300012108174	0	47	-1.0	-48.73	376.83	10.23	-38.50
COC(=O)C1=CC(N)=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1C	REAL300012108175	0	36	-2.0	-136.39	317.32	6.56	-129.83
CC(CCC(=O)[O-])C1=CC=C(C2=C(Cl)C=C3OC=CC3=C2)C=C1	REAL300012108176	0	39	-1.0	-47.81	336.68	12.07	-35.74
O=C([O-])C1=CC(C2=C(Cl)C=C3OC=CC3=C2)=CN=C1C(=O)[O-]	REAL300012108177	0	28	-2.0	-138.22	280.15	8.59	-129.63
COC(F)(F)C(F)(F)C1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=C1	REAL300012108178	0	46	-1.0	-47.56	386.75	11.93	-35.63
COC(F)(F)C(F)(F)C1=CC=C(C(=CC(=O)[O-])C(=O)[O-])C=C1	REAL300012108179	0	30	-2.0	-126.12	292.18	8.12	-118.00
COC(F)(F)C(F)(F)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1	REAL300012108180	0	35	-2.0	-133.24	326.95	8.31	-124.93
CC(CCC(=O)[O-])C1=CC=C(C2=CC(C3=CC=CC=C3)=NN2C)C=C1	REAL300012108181	0	46	-1.0	-49.91	371.08	12.28	-37.63
CN1N=C(C2=CC=CC=C2)C=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108182	0	35	-2.0	-131.24	311.09	8.66	-122.58
COC(=O)C1=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=C(C)C=N1	REAL300012108183	0	44	-1.0	-48.47	362.61	10.64	-37.83
COC(=O)C1=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C(C)C=N1	REAL300012108184	0	33	-2.0	-133.84	308.46	7.22	-126.62
CC(CCC(=O)[O-])C1=CC=C(C2=CC(Br)=CN=C2F)C=C1	REAL300012108185	0	35	-1.0	-45.49	318.22	10.13	-35.36
O=C([O-])C1=CC(C2=CC(Br)=CN=C2F)=CN=C1C(=O)[O-]	REAL300012108186	0	24	-2.0	-134.04	261.67	6.65	-127.39
CC(CCC(=O)[O-])C1=CC=C(C2=CC(F)=C(F)C=C2CO)C=C1	REAL300012108187	0	40	-1.0	-47.64	334.17	8.78	-38.86
O=C([O-])C1=CC(C2=CC(F)=C(F)C=C2CO)=CN=C1C(=O)[O-]	REAL300012108188	0	29	-2.0	-128.15	274.39	5.12	-123.03
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(C(C)(C)C)N=C2)C=C1	REAL300012108189	0	47	-1.0	-47.40	364.84	11.99	-35.41
CC(C)(C)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=N1	REAL300012108190	0	36	-2.0	-137.62	308.31	8.52	-129.10
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(SC(F)(F)F)=C2)C=C1	REAL300012108191	0	40	-1.0	-46.34	346.98	12.63	-33.71
O=C([O-])C1=CC(C2=CC=CC(SC(F)(F)F)=C2)=CN=C1C(=O)[O-]	REAL300012108192	0	29	-2.0	-131.03	287.13	9.02	-122.01
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(CNC(=O)OC(C)(C)C)O2)C=C1	REAL300012108193	0	53	-1.0	-48.98	424.53	10.09	-38.89
CC(C)(C)OC(=O)NCC1=CC=C(C(=CC(=O)[O-])C(=O)[O-])O1	REAL300012108194	0	37	-2.0	-131.14	328.29	6.33	-124.81
CC(C)(C)OC(=O)NCC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)O1	REAL300012108195	0	42	-2.0	-138.46	364.73	6.48	-131.98
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(C#N)C(C3CC3)=C2)C=C1	REAL300012108196	0	44	-1.0	-47.91	358.54	13.50	-34.41
N#CC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1C1CC1	REAL300012108197	0	33	-2.0	-131.65	298.69	9.89	-121.76
CC1=CN(C2=CC=CC(C3=CC=C(C(C)CCC(=O)[O-])C=C3)=C2)N=C1	REAL300012108198	0	46	-1.0	-54.20	370.81	13.03	-41.17
CC1=CN(C2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)N=C1	REAL300012108199	0	35	-2.0	-140.00	311.02	9.42	-130.58
COC(=O)C(F)(F)C1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=C1	REAL300012108200	0	45	-1.0	-48.95	377.78	12.72	-36.23
COC(=O)C(F)(F)C1=CC=C(C(=CC(=O)[O-])C(=O)[O-])C=C1	REAL300012108201	0	29	-2.0	-128.88	283.22	8.92	-119.96
COC(=O)C(F)(F)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1	REAL300012108202	0	34	-2.0	-134.63	318.01	9.10	-125.53
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(Cl)=C2CO)C=C1	REAL300012108203	0	40	-1.0	-47.13	337.68	9.12	-38.01
O=C([O-])C1=CC(C2=CC=CC(Cl)=C2CO)=CN=C1C(=O)[O-]	REAL300012108204	0	29	-2.0	-135.86	277.84	5.52	-130.34
CC1=CC(F)=CC(CO)=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108205	0	43	-1.0	-46.41	348.75	9.33	-37.08
CC1=CC(F)=CC(CO)=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108206	0	32	-2.0	-130.74	292.21	5.81	-124.93
CC(CCC(=O)[O-])C1=CC=C(C2=CC(Cl)=CC(Cl)=C2)C=C1	REAL300012108207	0	36	-1.0	-44.90	324.07	12.20	-32.70
O=C([O-])C1=CC(C2=CC(Cl)=CC(Cl)=C2)=CN=C1C(=O)[O-]	REAL300012108208	0	25	-2.0	-131.97	267.53	8.71	-123.26
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(N3C=CC=N3)=C2)C=C1	REAL300012108209	0	43	-1.0	-54.45	348.93	12.36	-42.09
O=C([O-])C1=CC(C2=CC=CC(N3C=CC=N3)=C2)=CN=C1C(=O)[O-]	REAL300012108210	0	32	-2.0	-142.08	292.46	8.88	-133.20
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(N3C=CC=N3)C=C2)C=C1	REAL300012108211	0	43	-1.0	-51.49	348.88	12.38	-39.11
O=C([O-])C1=CC(C2=CC=C(N3C=CC=N3)C=C2)=CN=C1C(=O)[O-]	REAL300012108212	0	32	-2.0	-136.85	289.15	8.75	-128.10
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(N3C=NN=N3)=C2)C=C1	REAL300012108213	0	41	-1.0	-57.91	338.86	11.34	-46.57
O=C([O-])C1=CC(C2=CC=CC(N3C=NN=N3)=C2)=CN=C1C(=O)[O-]	REAL300012108214	0	30	-2.0	-144.71	282.32	7.85	-136.86
CC(CCC(=O)[O-])C1=CC=C(C2=C(F)C=CC=C2CO)C=C1	REAL300012108215	0	40	-1.0	-48.67	330.23	8.79	-39.88
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2C(C)(C)O)C=C1	REAL300012108216	0	46	-1.0	-47.02	351.00	9.56	-37.46
CC(C)(O)C1=CC=CC=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108217	0	35	-2.0	-136.64	290.06	5.90	-130.74
CC1=CC=C(OCC2=CC=CC=C2Cl)C(C(=CC(=O)[O-])C(=O)[O-])=C1	REAL300012108218	0	37	-2.0	-148.50	344.77	12.10	-136.40
CC1=CC=C(OCC2=CC=CC=C2Cl)C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108219	0	42	-2.0	-140.62	381.12	12.41	-128.21
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(C(F)(F)F)C=C2C#N)C=C1	REAL300012108220	0	40	-1.0	-52.97	353.04	12.48	-40.49
N#CC1=CC(C(F)(F)F)=CC=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108221	0	29	-2.0	-133.31	293.19	8.82	-124.49
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(C3OCC3(F)F)C=C2)C=C1	REAL300012108222	0	44	-1.0	-49.83	361.88	11.55	-38.28
O=C([O-])C1=CC(C2=CC=C(C3OCC3(F)F)C=C2)=CN=C1C(=O)[O-]	REAL300012108223	0	33	-2.0	-140.98	305.35	8.07	-132.91
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C3CN(C)CCO3)=C2)C=C1	REAL300012108224	0	52	-1.0	-47.67	402.07	10.37	-37.30
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
CN1CCOC(C2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)C1	REAL300012108225	0	41	-2.0	-135.24	342.32	6.77	-128.47
C[N@@H+]1CCOC(C2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)C1	REAL300012108225	1	42	-1.0	-159.12	348.51	9.31	-149.81
C[N@H+]1CCOC(C2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)C1	REAL300012108225	1	42	-1.0	-157.68	345.37	9.16	-148.52
CC(CCC(=O)[O-])C1=CC=C(C2=CC(Cl)=CC=C2CO)C=C1	REAL300012108226	0	40	-1.0	-45.41	338.23	9.18	-36.23
O=C([O-])C1=CC(C2=CC(Cl)=CC=C2CO)=CN=C1C(=O)[O-]	REAL300012108227	0	29	-2.0	-131.40	278.43	5.52	-125.88
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(F)=C2CO)C=C1	REAL300012108228	0	40	-1.0	-47.75	326.61	8.79	-38.96
CC(C)OC1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=C1F	REAL300012108229	0	46	-1.0	-48.28	366.05	12.10	-36.18
CC(C)OC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1F	REAL300012108230	0	35	-2.0	-134.54	309.54	8.60	-125.94
CC1=CC=C(NS(C)(=O)=O)C=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108231	0	47	-1.0	-51.88	386.01	8.54	-43.34
CC1=CC=C(NS(C)(=O)=O)C=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108232	0	36	-2.0	-138.45	325.97	4.88	-133.57
CC1=NN(C)C(Cl)=C1C=CC1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108233	0	43	-1.0	-48.83	367.84	11.43	-37.40
CC1=NN(C)C(Cl)=C1C=CC1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108234	0	32	-2.0	-137.95	311.19	7.94	-130.01
CNS(=O)(=O)NC1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=C1	REAL300012108235	0	46	-1.0	-53.83	379.76	6.71	-47.12
CNS(=O)(=O)NC1=CC=C(C(=CC(=O)[O-])C(=O)[O-])C=C1	REAL300012108236	0	30	-2.0	-135.88	284.95	2.91	-132.97
CNS(=O)(=O)NC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1	REAL300012108237	0	35	-2.0	-141.12	319.97	3.08	-138.04
CCN(CC)C1=NC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=N1	REAL300012108238	0	48	-1.0	-49.05	380.63	13.63	-35.42
CCN(CC)C1=NC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=N1	REAL300012108239	0	37	-2.0	-136.99	324.07	10.16	-126.83
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
C[NH+]1CCN(CC2=CC=CC(C(=CC(=O)[O-])C(=O)[O-])=C2)CC1	REAL300012108241	0	41	-1.0	-139.45	340.20	8.45	-131.00
CN1CC[NH+](CC2=CC=CC(C(=CC(=O)[O-])C(=O)[O-])=C2)CC1	REAL300012108241	1	41	-1.0	-139.70	336.12	8.80	-130.90
CN1CC[NH+](CC2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)CC1	REAL300012108242	0	46	-1.0	-157.56	367.22	8.77	-148.79
C[NH+]1CCN(CC2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)CC1	REAL300012108242	1	46	-1.0	-155.79	367.73	8.88	-146.91
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(F)C(C(F)(F)F)=C2)C=C1	REAL300012108243	0	39	-1.0	-47.92	334.88	12.23	-35.69
O=C([O-])C1=CC(C2=CC=C(F)C(C(F)(F)F)=C2)=CN=C1C(=O)[O-]	REAL300012108244	0	28	-2.0	-131.04	278.34	8.75	-122.29
COC1=C(O)C=CC=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108245	0	41	-1.0	-49.50	340.38	8.72	-40.78
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=CC=C(Cl)C=C3C=C2)C=C1	REAL300012108246	0	42	-1.0	-47.12	353.36	13.93	-33.19
O=C([O-])C1=CC(C2=CC3=CC=C(Cl)C=C3C=C2)=CN=C1C(=O)[O-]	REAL300012108247	0	31	-2.0	-134.99	293.51	10.33	-124.66
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3C(=C2)CCC(=O)N3C)C=C1	REAL300012108248	0	47	-1.0	-50.34	367.23	12.08	-38.26
CN1C(=O)CCC2=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=CC=C21	REAL300012108249	0	36	-2.0	-137.57	307.38	8.48	-129.09
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3CCOCC3=C2)C=C1	REAL300012108250	0	44	-1.0	-48.15	344.34	11.26	-36.89
CC(CCC(=O)[O-])C1=CC=C(C2=C(C(F)(F)F)N(C)N=C2)C=C1	REAL300012108251	0	39	-1.0	-48.69	331.27	9.79	-38.90
CN1N=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1C(F)(F)F	REAL300012108252	0	28	-2.0	-132.92	273.34	6.22	-126.70
COC(=O)C(=O)C1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=C1	REAL300012108253	0	44	-1.0	-48.18	363.98	12.08	-36.10
COC(=O)C(=O)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1	REAL300012108254	0	33	-2.0	-134.47	304.24	8.48	-125.99
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC3=C2OC(C)(C)C3)C=C1	REAL300012108255	0	47	-1.0	-51.12	374.27	12.69	-38.43
CC1(C)CC2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2O1	REAL300012108256	0	36	-2.0	-142.45	317.71	9.18	-133.27
CC(CCC(=O)[O-])C1=CC=C(C2=COC(C(F)(F)F)=C2)C=C1	REAL300012108257	0	36	-1.0	-47.54	316.51	10.57	-36.97
O=C([O-])C1=CC(C2=COC(C(F)(F)F)=C2)=CN=C1C(=O)[O-]	REAL300012108258	0	25	-2.0	-131.90	260.00	7.10	-124.80
COC1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(C)=C1F	REAL300012108259	0	43	-1.0	-47.59	346.90	11.17	-36.42
COC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(C)=C1F	REAL300012108260	0	32	-2.0	-132.58	287.17	7.50	-125.08
NS(=O)(=O)C1=CC=C(C(=CC(=O)[O-])C(=O)[O-])C=C1C(F)(F)F	REAL300012108261	0	28	-2.0	-128.76	277.52	3.85	-124.91
NS(=O)(=O)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=C1C(F)(F)F	REAL300012108262	0	33	-2.0	-132.93	308.49	3.85	-129.08
CC(CCC(=O)[O-])C1=CC=C(C2=C(Cl)SC(Cl)=C2)C=C1	REAL300012108263	0	33	-1.0	-44.11	318.45	11.48	-32.63
O=C([O-])C1=CC(C2=C(Cl)SC(Cl)=C2)=CN=C1C(=O)[O-]	REAL300012108264	0	22	-2.0	-131.62	261.91	8.01	-123.61
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(CC(F)(F)F)C=C2)C=C1	REAL300012108265	0	42	-1.0	-48.10	351.57	12.95	-35.15
O=C([O-])C1=CC(C2=CC=C(CC(F)(F)F)C=C2)=CN=C1C(=O)[O-]	REAL300012108266	0	31	-2.0	-137.51	291.81	9.35	-128.16
CC1=CC(NC(=O)OC(C)(C)C)=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=C1	REAL300012108267	0	56	-1.0	-49.74	434.08	12.07	-37.67
CC1=CC(NC(=O)OC(C)(C)C)=CC(C(=CC(=O)[O-])C(=O)[O-])=C1	REAL300012108268	0	40	-2.0	-146.06	341.08	8.34	-137.72
CC1=CC(NC(=O)OC(C)(C)C)=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108269	0	45	-2.0	-137.84	377.54	8.58	-129.26
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=CC=CC(F)=C3S2)C=C1	REAL300012108270	0	39	-1.0	-48.61	337.00	12.87	-35.74
O=C([O-])C1=CC(C2=CC3=CC=CC(F)=C3S2)=CN=C1C(=O)[O-]	REAL300012108271	0	28	-2.0	-141.08	280.22	9.37	-131.71
CC1=CC=C2C=C(C3=CC=C(C(C)CCC(=O)[O-])C=C3)SC2=C1	REAL300012108272	0	42	-1.0	-47.64	351.98	13.46	-34.18
CC1=CC=C2C=C(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)SC2=C1	REAL300012108273	0	31	-2.0	-138.98	295.45	9.97	-129.01
CCN(CC)C1=NC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=N1	REAL300012108274	0	48	-1.0	-49.05	380.63	13.63	-35.42
CCN(CC)C1=NC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=N1	REAL300012108275	0	37	-2.0	-136.99	324.07	10.16	-126.83
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)C=C1	REAL300012108276	0	42	-1.0	-49.01	371.03	9.31	-39.70
O=C([O-])C=C(C(=O)[O-])C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300012108277	0	26	-2.0	-126.75	276.47	5.51	-121.24
O=C([O-])C1=CC(C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)=CN=C1C(=O)[O-]	REAL300012108278	0	31	-2.0	-134.48	311.24	5.70	-128.78
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(S(=O)(=O)C(F)(F)F)=C2)C=C1	REAL300012108279	0	42	-1.0	-49.61	371.06	9.29	-40.32
O=C([O-])C=C(C(=O)[O-])C1=CC=CC(S(=O)(=O)C(F)(F)F)=C1	REAL300012108280	0	26	-2.0	-134.72	280.11	5.73	-128.99
O=C([O-])C1=CC(C2=CC=CC(S(=O)(=O)C(F)(F)F)=C2)=CN=C1C(=O)[O-]	REAL300012108281	0	31	-2.0	-137.13	314.51	5.82	-131.31
CCN1C=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(C2CC2)=N1	REAL300012108282	0	46	-1.0	-49.85	371.65	12.14	-37.71
CCN1C=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(C2CC2)=N1	REAL300012108283	0	35	-2.0	-135.02	314.01	8.59	-126.43
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C(C)(F)F)=C2)C=C1	REAL300012108284	0	42	-1.0	-47.63	343.81	12.70	-34.93
CC(F)(F)C1=CC=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108285	0	31	-2.0	-135.75	287.27	9.22	-126.53
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2C(C)(F)F)C=C1	REAL300012108286	0	42	-1.0	-51.09	338.59	12.48	-38.61
CC(F)(F)C1=CC=CC=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108287	0	31	-2.0	-149.28	281.89	8.95	-140.33
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(N3C=CC=N3)C=C2)C=C1	REAL300012108288	0	43	-1.0	-51.49	348.88	12.38	-39.11
O=C([O-])C1=CC(C2=CC=C(N3C=CC=N3)C=C2)=CN=C1C(=O)[O-]	REAL300012108289	0	32	-2.0	-136.85	289.15	8.75	-128.10
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(C(F)F)C=C2)C=C1	REAL300012108290	0	39	-1.0	-48.02	324.76	12.09	-35.93
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC=C2C(F)F)C=C1	REAL300012108291	0	39	-1.0	-48.09	321.09	11.93	-36.16
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C(F)F)=C2)C=C1	REAL300012108292	0	39	-1.0	-47.36	322.76	12.04	-35.32
CC(CCC(=O)[O-])C1=CC=C(C2=CNN=C2C2=CC=CC=N2)C=C1	REAL300012108293	0	42	-1.0	-53.19	349.82	10.01	-43.18
O=C([O-])C1=CC(C2=CNN=C2C2=CC=CC=N2)=CN=C1C(=O)[O-]	REAL300012108294	0	31	-2.0	-143.43	293.21	6.46	-136.97
CC(CCC(=O)[O-])C1=CC=C(C2=CC=NC3=CC=CC=C32)C=C1	REAL300012108295	0	41	-1.0	-48.34	333.19	11.56	-36.78
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3C(=C2)CCN3C)C=C1	REAL300012108296	0	45	-1.0	-47.78	351.39	11.02	-36.76
CC(C)(C)OC(=O)N1CCC(N2C=C(C(=CC(=O)[O-])C(=O)[O-])C=N2)CC1	REAL300012108297	0	47	-2.0	-134.74	387.12	9.36	-125.38
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3CNC(=O)C3=C2)C=C1	REAL300012108298	0	41	-1.0	-57.63	332.80	8.65	-48.98
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(CC3=NN=CO3)C=C2)C=C1	REAL300012108299	0	44	-1.0	-52.95	363.52	7.81	-45.14
O=C([O-])C1=CC(C2=CC=C(CC3=NN=CO3)C=C2)=CN=C1C(=O)[O-]	REAL300012108300	0	33	-2.0	-143.95	303.75	4.19	-139.76
CC1=NN=C(CC2=CC=C(C3=CC=C(C(C)CCC(=O)[O-])C=C3)C=C2)O1	REAL300012108301	0	47	-1.0	-52.81	385.51	8.55	-44.26
CC1=NN=C(CC2=CC=C(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)C=C2)O1	REAL300012108302	0	36	-2.0	-143.60	325.73	4.94	-138.66
CC1=NN=C(CC2=CC=CC(C3=CC=C(C(C)CCC(=O)[O-])C=C3)=C2)O1	REAL300012108303	0	47	-1.0	-55.93	385.52	8.54	-47.39
CC1=NN=C(CC2=CC=CC(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)=C2)O1	REAL300012108304	0	36	-2.0	-144.70	325.68	4.93	-139.77
CC(C)C1=CC=C(O)C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=C1	REAL300012108305	0	46	-1.0	-47.15	366.23	10.58	-36.57
CC(C)C1=CC=C(O)C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108306	0	35	-2.0	-136.09	305.38	7.03	-129.06
CC1=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(C2=CC=CC=C2)=NO1	REAL300012108307	0	45	-1.0	-48.77	375.66	13.25	-35.52
CC1=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(C2=CC=CC=C2)=NO1	REAL300012108308	0	34	-2.0	-131.36	314.81	9.62	-121.74
COC1=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=CC([N+](=O)[O-])=C1	REAL300012108309	0	42	-1.0	-49.07	348.27	11.14	-37.93
COC1=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=CC([N+](=O)[O-])=C1	REAL300012108310	0	31	-2.0	-137.13	291.75	7.65	-129.48
COCC1=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=CC=C1Cl	REAL300012108311	0	43	-1.0	-47.51	358.79	11.56	-35.95
COCC1=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=CC=C1Cl	REAL300012108312	0	32	-2.0	-132.96	298.95	7.95	-125.01
CC1=CN(C2=CC=C(C3=CC=C(C(C)CCC(=O)[O-])C=C3)C=C2)N=C1	REAL300012108313	0	46	-1.0	-51.11	370.75	13.05	-38.06
CC1=CN(C2=CC=C(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)C=C2)N=C1	REAL300012108314	0	35	-2.0	-136.63	311.03	9.43	-127.20
CC1=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C=CC2=CC=CC=C21	REAL300012108315	0	45	-1.0	-47.63	354.78	13.98	-33.65
CC1=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C=CC2=CC=CC=C21	REAL300012108316	0	34	-2.0	-136.88	294.95	10.30	-126.58
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC3=C2CCOC3)C=C1	REAL300012108317	0	44	-1.0	-47.08	345.64	11.25	-35.83
COC1=CC(NC(=O)OC(C)(C)C)=CC=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108318	0	57	-1.0	-51.59	446.58	11.07	-40.52
COC1=CC(NC(=O)OC(C)(C)C)=CC=C1C(=CC(=O)[O-])C(=O)[O-]	REAL300012108319	0	41	-2.0	-143.85	348.24	7.03	-136.82
COC1=CC(NC(=O)OC(C)(C)C)=CC=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108320	0	46	-2.0	-141.23	387.61	7.47	-133.76
CC(F)C1=CC=CC(C2=CC=C(C(C)CCC(=O)[O-])C=C2)=C1	REAL300012108321	0	42	-1.0	-46.94	338.45	12.62	-34.32
CC1=CC=NC2=CC=C(C3=CC=C(C(C)CCC(=O)[O-])C=C3)C=C12	REAL300012108322	0	44	-1.0	-49.67	349.63	12.10	-37.57
CC1=CC=NC2=CC=C(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)C=C12	REAL300012108323	0	33	-2.0	-137.50	289.79	8.50	-129.00
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3CCOC(=O)C3=C2)C=C1	REAL300012108324	0	43	-1.0	-56.39	346.37	12.11	-44.28
O=C([O-])C1=CC(C2=CC=C3CCOC(=O)C3=C2)=CN=C1C(=O)[O-]	REAL300012108325	0	32	-2.0	-140.30	286.52	8.50	-131.80
CC1=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(C2=CC=C(F)C=C2)=NO1	REAL300012108326	0	45	-1.0	-48.47	381.97	13.31	-35.16
CC1=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(C2=CC=C(F)C=C2)=NO1	REAL300012108327	0	34	-2.0	-130.86	324.33	9.82	-121.04
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3NCCOCC3=C2)C=C1	REAL300012108328	0	46	-1.0	-48.60	357.48	9.57	-39.03
O=C([O-])C1=CC(C2=CC=C3NCCOCC3=C2)=CN=C1C(=O)[O-]	REAL300012108329	0	35	-2.0	-137.35	297.61	5.97	-131.38
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=CC=C(Cl)C=C3O2)C=C1	REAL300012108330	0	39	-1.0	-46.77	339.64	12.36	-34.41
O=C([O-])C1=CC(C2=CC3=CC=C(Cl)C=C3O2)=CN=C1C(=O)[O-]	REAL300012108331	0	28	-2.0	-135.74	279.86	8.75	-126.99
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
O=C([O-])C1=CC(C2=CC=CC(C[NH2+]C3CC3)=C2)=CN=C1C(=O)[O-]	REAL300012108333	0	38	-1.0	-160.80	328.30	9.15	-151.65
CN1N=C(C(=CC(=O)[O-])C(=O)[O-])C(Br)=C1C(F)(F)F	REAL300012108334	0	23	-2.0	-128.72	251.22	6.61	-122.11
CN1N=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(Br)=C1C(F)(F)F	REAL300012108335	0	28	-2.0	-129.74	290.95	6.60	-123.14
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(S(C)(=O)=O)=C2)C=C1	REAL300012108336	0	42	-1.0	-55.20	351.30	8.69	-46.51
CS(=O)(=O)C1=CC=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108337	0	31	-2.0	-141.81	291.44	5.08	-136.73
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=C(F)C=CC=C3S2)C=C1	REAL300012108338	0	39	-1.0	-48.63	337.01	12.85	-35.78
O=C([O-])C1=CC(C2=CC3=C(F)C=CC=C3S2)=CN=C1C(=O)[O-]	REAL300012108339	0	28	-2.0	-137.51	280.19	9.35	-128.16
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=NC=CC=C3S2)C=C1	REAL300012108340	0	38	-1.0	-49.99	325.21	10.88	-39.11
O=C([O-])C1=CC(C2=CC3=NC=CC=C3S2)=CN=C1C(=O)[O-]	REAL300012108341	0	27	-2.0	-137.58	268.69	7.40	-130.18
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC3=NSN=C32)C=C1	REAL300012108342	0	37	-1.0	-52.85	322.13	9.78	-43.07
O=C([O-])C1=CC(C2=CC=CC3=NSN=C32)=CN=C1C(=O)[O-]	REAL300012108343	0	26	-2.0	-139.05	265.55	6.30	-132.75
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C3OC(=O)NC3=C2)C=C1	REAL300012108344	0	39	-1.0	-50.59	322.38	8.66	-41.93
O=C([O-])C1=CC(C2=CC=C3OC(=O)NC3=C2)=CN=C1C(=O)[O-]	REAL300012108345	0	28	-2.0	-134.94	265.84	5.18	-129.76
CCC1=CNC2=NC=C(C3=CC=C(C(C)CCC(=O)[O-])C=C3)C=C12	REAL300012108346	0	45	-1.0	-50.68	360.42	11.91	-38.77
CCC1=CNC2=NC=C(C3=CN=C(C(=O)[O-])C(C(=O)[O-])=C3)C=C12	REAL300012108347	0	34	-2.0	-140.03	303.89	8.42	-131.61
CC(CCC(=O)[O-])C1=CC=C(C2=CSC(C(F)F)=N2)C=C1	REAL300012108348	0	35	-1.0	-51.31	314.01	9.43	-41.88
O=C([O-])C1=CC(C2=CSC(C(F)F)=N2)=CN=C1C(=O)[O-]	REAL300012108349	0	24	-2.0	-145.91	254.23	5.80	-140.11
CC1=CC(C(F)(F)F)=NC=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108350	0	41	-1.0	-45.75	346.54	11.07	-34.68
CC1=CC(C(F)(F)F)=NC=C1C1=CN=C(C(=O)[O-])C(C(=O)[O-])=C1	REAL300012108351	0	30	-2.0	-131.46	291.70	7.65	-123.81
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(F)C([N+](=O)[O-])=C2)C=C1	REAL300012108352	0	38	-1.0	-52.13	323.31	11.86	-40.27
O=C([O-])C1=CC(C2=CC=C(F)C([N+](=O)[O-])=C2)=CN=C1C(=O)[O-]	REAL300012108353	0	27	-2.0	-131.49	266.77	8.38	-123.11
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C([N+](=O)[O-])C(F)=C2)C=C1	REAL300012108354	0	38	-1.0	-50.18	323.30	11.86	-38.32
O=C([O-])C1=CC(C2=CC=C([N+](=O)[O-])C(F)=C2)=CN=C1C(=O)[O-]	REAL300012108355	0	27	-2.0	-129.55	266.77	8.38	-121.17
CC(C)(C)OC(=O)N1[C@@H](C=CC(=CC(=O)[O-])C(=O)[O-])COC1(C)C	REAL300012108356	0	45	-2.0	-135.63	369.26	7.79	-127.84
CC(C)(C)OC(=O)N1[C@@H](C=CC2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)COC1(C)C	REAL300012108357	0	50	-2.0	-136.34	408.93	8.16	-128.18
CCOC1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(F)=C1	REAL300012108358	0	43	-1.0	-50.03	353.26	11.64	-38.39
CCOC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(F)=C1	REAL300012108359	0	32	-2.0	-133.89	293.41	7.99	-125.90
COC1=CC(F)=CC=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108360	0	40	-1.0	-47.83	331.01	10.88	-36.95
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(OC(F)F)C=C2)C=C1	REAL300012108361	0	40	-1.0	-49.13	329.81	10.75	-38.38
O=C([O-])C1=CC(C2=CC=C(OC(F)F)C=C2)=CN=C1C(=O)[O-]	REAL300012108362	0	29	-2.0	-138.72	270.01	7.14	-131.58
COC(=O)C1=CC=C(C2=CC=C(C(C)CCC(=O)[O-])C=C2)C(O)=C1	REAL300012108363	0	43	-1.0	-50.77	360.80	9.32	-41.45
COC(=O)C1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)C(O)=C1	REAL300012108364	0	32	-2.0	-135.66	299.83	5.75	-129.91
CC(CCC(=O)[O-])C1=CC=C(C2=CN=C(NC(=O)OC(C)(C)C)S2)C=C1	REAL300012108365	0	49	-1.0	-52.15	402.64	10.29	-41.86
CC(C)(C)OC(=O)NC1=NC=C(C(=CC(=O)[O-])C(=O)[O-])S1	REAL300012108366	0	33	-2.0	-132.76	307.38	6.59	-126.17
CC(C)(C)OC(=O)NC1=NC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)S1	REAL300012108367	0	38	-2.0	-136.00	342.76	6.68	-129.32
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(OC(F)F)C=C2)C=C1	REAL300012108368	0	40	-1.0	-49.13	329.81	10.75	-38.38
O=C([O-])C1=CC(C2=CC=C(OC(F)F)C=C2)=CN=C1C(=O)[O-]	REAL300012108369	0	29	-2.0	-138.72	270.01	7.14	-131.58
CC(CCC(=O)[O-])C1=CC=C(C2=CC3=CC=CC(F)=C3O2)C=C1	REAL300012108370	0	39	-1.0	-50.14	329.35	11.91	-38.23
O=C([O-])C1=CC(C2=CC3=CC=CC(F)=C3O2)=CN=C1C(=O)[O-]	REAL300012108371	0	28	-2.0	-141.65	269.57	8.30	-133.35
CC(CCC(=O)[O-])C1=CC=C(C2=CC(O)=CC(C(C)(C)C)=C2)C=C1	REAL300012108372	0	49	-1.0	-47.48	377.76	10.64	-36.84
CC(C)(C)C1=CC(O)=CC(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300012108373	0	38	-2.0	-137.77	321.24	7.15	-130.62
CC(CCC(=O)[O-])C1=CC=C(C2=CC=C(CNC(=O)OC(C)(C)C)S2)C=C1	REAL300012108374	0	53	-1.0	-48.56	432.13	10.97	-37.59
CC(C)(C)OC(=O)NCC1=CC=C(C(=CC(=O)[O-])C(=O)[O-])S1	REAL300012108375	0	37	-2.0	-132.11	337.38	7.23	-124.88
CC(C)(C)OC(=O)NCC1=CC=C(C2=CN=C(C(=O)[O-])C(C(=O)[O-])=C2)S1	REAL300012108376	0	42	-2.0	-138.22	372.28	7.37	-130.85
CC(CCC(=O)[O-])C1=CC=C(C2=CC=CC(C(F)F)=C2)C=C1	REAL300012108377	0	39	-1.0	-47.36	322.76	12.04	-35.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C)=C(N2CCCC2=O)C(C)=C1	REAL300012108378	0	44	-1.0	-57.57	356.87	12.59	-44.98
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300012108379	0	41	-1.0	-52.89	345.69	12.46	-40.43
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CCCS(=O)(=O)C2=C1	REAL300012108380	0	37	-1.0	-72.00	314.32	7.67	-64.33
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
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CCN2CCOCC2)C=C1	REAL300012108381	1	46	-1.0	-53.51	364.36	9.06	-44.45
CC(=O)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1[N+](=O)[O-]	REAL300012108382	0	36	-1.0	-57.89	313.54	9.09	-48.80
CCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1S(N)(=O)=O	REAL300012108383	0	39	-1.0	-61.09	337.34	4.81	-56.28
CC1=NC(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C2)=CS1	REAL300012108384	0	36	-1.0	-53.31	318.87	10.59	-42.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)CC2=NC3=CC=CC=C3N2)C=C1	REAL300012108385	0	45	-1.0	-67.22	381.39	12.13	-55.09
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=NN(C3=CC=CC=C3)C=C2C=O)=C1	REAL300012108386	0	46	-1.0	-69.20	389.18	13.66	-55.54
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=CC=C(C=O)O2)C=C1	REAL300012108387	0	36	-1.0	-58.29	318.15	11.29	-47.00
CCOC(=O)C1=C(C)C2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C2O1	REAL300012108388	0	42	-1.0	-53.99	356.83	11.80	-42.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=NC3=CC=CC=C3N2)C=C1	REAL300012108389	0	44	-1.0	-56.86	369.65	11.32	-45.54
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)CC1=CC=CC=C12	REAL300012108390	0	38	-1.0	-53.73	317.32	13.24	-40.49
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=NC3=CC=CC=C3S2)S1	REAL300012108391	0	36	-1.0	-53.41	336.82	11.44	-41.97
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2CC(=O)NC(=O)N2)=C1	REAL300012108392	0	39	-1.0	-55.10	324.45	6.23	-48.87
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)N2CCCCCC2=O)C=C1	REAL300012108393	0	46	-1.0	-58.89	366.07	11.29	-47.60
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C)C(S(N)(=O)=O)=C1	REAL300012108394	0	35	-1.0	-61.82	302.69	4.84	-56.98
CC(=O)C1=CC=C(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C2)S1	REAL300012108395	0	39	-1.0	-54.40	344.91	12.39	-42.01
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=CC=C([N+](=O)[O-])C=C2)C=C1	REAL300012108396	0	43	-1.0	-55.55	373.92	13.14	-42.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NC(=O)CCC2=CC=CC(F)=C2)C=C1	REAL300012108397	0	47	-1.0	-56.33	397.52	12.69	-43.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=CC=C(C=O)S2)C=C1	REAL300012108398	0	36	-1.0	-56.10	325.36	11.64	-44.46
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)N2CCOCC2)S1	REAL300012108399	0	40	-1.0	-52.24	355.29	5.94	-46.30
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300012108401	0	30	-1.0	-51.70	284.92	10.55	-41.15
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300012108402	0	33	-1.0	-48.49	310.48	11.12	-37.37
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(Cl)C2=C1CC(=O)N2	REAL300012108403	0	32	-1.0	-50.32	289.68	7.97	-42.35
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)C2=CC=CC=C2)C=C1	REAL300012108404	0	39	-1.0	-55.00	329.62	12.36	-42.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=CC=C2Cl)C=C1	REAL300012108405	0	38	-1.0	-53.54	338.56	12.52	-41.02
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)(F)F)C(F)=C1	REAL300012108406	0	31	-1.0	-47.78	285.27	8.99	-38.79
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)C2=CC=CC=C2)C=C1	REAL300012108407	0	41	-1.0	-54.53	340.56	10.58	-43.95
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300012108408	0	41	-1.0	-52.89	345.69	12.46	-40.43
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)C=CC2=CC=CC=C2)C=C1	REAL300012108409	0	43	-1.0	-53.18	365.94	13.91	-39.27
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NS(C)(=O)=O)C(C)=C1	REAL300012108410	0	38	-1.0	-57.96	324.07	6.61	-51.35
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300012108411	0	39	-1.0	-69.01	330.97	7.69	-61.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCCCC2=O)C=C1	REAL300012108412	0	41	-1.0	-56.35	335.20	11.00	-45.35
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(OCC2=CC=CN=C2)=C1	REAL300012108413	0	40	-1.0	-59.39	339.12	10.62	-48.77
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(NS(=O)(=O)C2=CC=CC=C2)=C1	REAL300012108414	0	42	-1.0	-55.35	365.46	9.13	-46.22
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC([N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL300012108414	1	41	-2.0	-112.81	363.00	9.13	-103.68
CC1=CC=C(OC2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C2)N=C1	REAL300012108415	0	40	-1.0	-55.53	341.17	10.14	-45.39
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
CC(=O)N1CCCC2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C21	REAL300012108417	0	41	-1.0	-58.96	324.53	10.69	-48.27
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2(C#N)CCOCC2)=C1	REAL300012108418	0	42	-1.0	-62.95	339.26	10.30	-52.65
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)C2=CC=CO2)C=C1	REAL300012108419	0	36	-1.0	-53.45	313.81	10.80	-42.65
COC1=CC(C=O)=CC=C1OCC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108420	0	47	-1.0	-63.04	398.14	12.10	-50.94
CC1=CC=C(C(=O)[O-])C=C1C1=CC(Cl)=CC=C1OCCO	REAL300012108421	0	35	-1.0	-58.00	312.01	6.96	-51.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)CC2=CC=CC=N2)C=C1	REAL300012108422	0	41	-1.0	-61.76	349.39	11.77	-49.99
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)(F)C(F)(F)F)C=C1	REAL300012108423	0	34	-1.0	-49.07	313.12	9.99	-39.08
CNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)S1	REAL300012108424	0	32	-1.0	-52.13	301.96	4.34	-47.79
COC(=O)CS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108425	0	39	-1.0	-59.89	348.98	7.59	-52.30
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCCS2(=O)=O)C=C1C	REAL300012108426	0	42	-1.0	-68.29	347.87	8.18	-60.11
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC(F)(F)F)C=C1	REAL300012108427	0	35	-1.0	-54.15	308.78	9.17	-44.98
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C#N)C(C(F)(F)F)=C1	REAL300012108428	0	31	-1.0	-53.67	289.66	10.30	-43.37
CCC1=CC(=O)C2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C2N1	REAL300012108429	0	39	-1.0	-72.06	326.64	10.27	-61.79
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(N2CCCCC2=O)=C1	REAL300012108430	0	41	-1.0	-59.11	335.28	10.99	-48.12
CCOC(=O)COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1F	REAL300012108431	0	40	-1.0	-55.26	346.92	11.04	-44.22
CCOC(=O)COC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108432	0	40	-1.0	-62.80	342.17	11.02	-51.78
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)CCC2OC(C)C	REAL300012108433	0	44	-1.0	-53.66	353.86	11.75	-41.91
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)C(C)(C)C#N)C=C1	REAL300012108434	0	40	-1.0	-55.60	350.50	8.30	-47.30
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CCC(=O)C(C)(C)C)C=C1	REAL300012108435	0	47	-1.0	-53.28	379.43	13.14	-40.14
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(CCC(=O)C(C)(C)C)=C1	REAL300012108436	0	47	-1.0	-54.25	379.41	13.13	-41.12
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C)CC(=O)NC2=O)C=C1	REAL300012108437	0	40	-1.0	-60.65	333.38	7.79	-52.86
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C#N)CCOCC2)C=C1	REAL300012108438	0	42	-1.0	-55.34	340.65	10.36	-44.98
CC1=CC=C(C(=O)[O-])C=C1C1=CC(CC#N)=CC=C1OC(C)C	REAL300012108439	0	41	-1.0	-62.94	343.99	11.36	-51.58
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C)C(N2CCCS2(=O)=O)=C1	REAL300012108440	0	42	-1.0	-64.23	350.86	8.82	-55.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(N2CCCS2(=O)=O)=C1	REAL300012108441	0	39	-1.0	-75.71	331.02	7.67	-68.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CSCCO)C(F)=C1	REAL300012108442	0	38	-1.0	-55.04	337.41	8.60	-46.44
COCCCC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108443	0	42	-1.0	-59.31	351.12	10.23	-49.08
CNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(C)=C1	REAL300012108444	0	38	-1.0	-57.11	325.50	5.72	-51.39
CCNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(C)=C1	REAL300012108445	0	41	-1.0	-56.85	348.17	6.61	-50.24
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)CC2=CC=CC=C2)C=C1	REAL300012108446	0	44	-1.0	-53.62	365.99	11.27	-42.35
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1	REAL300012108447	0	40	-1.0	-54.22	358.85	10.49	-43.73
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=NC=CC=C2C(F)(F)F)C=C1	REAL300012108448	0	40	-1.0	-56.02	358.99	10.57	-45.45
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(COCC2=CC=CC=C2)C=C1	REAL300012108449	0	44	-1.0	-55.34	371.30	12.92	-42.42
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=NC3=C(S2)C(=O)CCC3)C=C1	REAL300012108450	0	42	-1.0	-56.38	362.67	11.64	-44.74
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C(O)C2=CC=CC=C2)=C1	REAL300012108451	0	41	-1.0	-56.52	340.59	10.59	-45.93
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2CCCO2)C=C1	REAL300012108452	0	42	-1.0	-55.25	341.38	9.73	-45.52
COC(=O)CNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108453	0	41	-1.0	-55.86	365.49	6.31	-49.55
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)N2CCN(C)CC2)C=C1	REAL300012108454	0	46	-1.0	-53.81	363.55	8.53	-45.28
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=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)N2CCC3=CC=CC=C32)C=C1	REAL300012108455	0	45	-1.0	-61.67	363.06	12.80	-48.87
COC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1OC	REAL300012108456	0	37	-1.0	-54.89	315.04	9.82	-45.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2SCC(C)C(=O)C2=C1	REAL300012108457	0	37	-1.0	-60.37	314.49	10.94	-49.43
CNS(=O)(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC=C1C	REAL300012108458	0	38	-1.0	-63.67	324.28	6.22	-57.45
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C=CC(=O)C(C)(C)C)S1	REAL300012108459	0	42	-1.0	-51.64	358.14	11.99	-39.65
COC(=O)CCCSC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108460	0	43	-1.0	-57.84	371.63	12.60	-45.24
COC(=O)CCCS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108461	0	45	-1.0	-61.33	392.15	9.16	-52.17
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)C(F)(F)F)C=C1	REAL300012108462	0	34	-1.0	-52.70	302.51	7.86	-44.84
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)CC(F)(F)F)C=C1	REAL300012108463	0	37	-1.0	-55.56	321.32	8.73	-46.83
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCCN2C=CC=CC2=O)C=C1	REAL300012108464	0	44	-1.0	-68.21	367.23	12.01	-56.20
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCCN2CCNC(=O)C2)C=C1	REAL300012108465	0	47	-1.0	-61.78	378.40	6.33	-55.45
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(CO)C=C2F)C=C1	REAL300012108466	0	42	-1.0	-55.66	362.18	9.42	-46.24
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(C(C)O)C=C2)C=C1	REAL300012108467	0	45	-1.0	-53.93	372.63	10.23	-43.70
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CCOC(=O)CC(O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108522	0	43	-1.0	-58.70	359.95	9.71	-48.99
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CC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1C(F)(F)F	REAL300012108525	0	35	-1.0	-60.70	304.30	10.57	-50.13
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COC(=O)C1=CC2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CN=C2S1	REAL300012108527	0	35	-1.0	-52.23	320.99	9.26	-42.97
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COC(=O)CS(=O)(=O)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108532	0	39	-1.0	-62.54	350.40	7.62	-54.92
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CC1=CC=C(C(=O)[O-])C=C1C1=CC(C=O)=CC=C1OC(F)F	REAL300012108538	0	33	-1.0	-61.02	294.87	8.66	-52.36
CC1=CC=C(C(=O)[O-])C=C1C1=CC(CO)=CC=C1OC(F)F	REAL300012108539	0	35	-1.0	-56.88	304.62	6.24	-50.64
COC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC=C1OC(C)C	REAL300012108540	0	43	-1.0	-57.37	354.87	11.37	-46.00
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C(=O)C2CCOCC2)=C1	REAL300012108541	0	43	-1.0	-63.99	349.56	10.49	-53.50
CC1=CC=C(NC(=O)C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)C=C1Cl	REAL300012108542	0	43	-1.0	-53.95	377.87	10.44	-43.51
CCOC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC(S(N)(=O)=O)=C1	REAL300012108543	0	41	-1.0	-55.77	363.81	5.65	-50.12
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COC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC(S(N)(=O)=O)=C1	REAL300012108545	0	38	-1.0	-55.79	342.00	4.72	-51.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC(Cl)=C2CCC(=O)C2=C1	REAL300012108546	0	33	-1.0	-57.21	297.54	10.61	-46.60
COC1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CN=C1C(F)(F)F	REAL300012108547	0	33	-1.0	-48.58	295.19	7.81	-40.77
COC(=O)CCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1C	REAL300012108548	0	46	-1.0	-58.60	381.39	11.72	-46.88
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCCCC2=O)C(F)=C1	REAL300012108549	0	41	-1.0	-61.53	341.45	11.15	-50.38
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CCOC(=O)CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1C	REAL300012108552	0	42	-1.0	-59.77	344.71	11.81	-47.96
COC1=CC(C(F)(F)F)=CC=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108553	0	34	-1.0	-50.86	301.02	9.66	-41.20
COC(=O)CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(OC)=C1	REAL300012108554	0	40	-1.0	-57.65	338.92	10.09	-47.56
COC(=O)CC1=CC=CC2=C(C3=CC(C(=O)[O-])=CC=C3C)C=CC=C12	REAL300012108555	0	42	-1.0	-56.66	348.85	12.45	-44.21
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(OCC2)C(S(N)(=O)=O)=C1	REAL300012108556	0	37	-1.0	-57.69	323.63	3.87	-53.82
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CCOC(=O)CC1=CNC2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C12	REAL300012108565	0	43	-1.0	-58.74	363.68	11.52	-47.22
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CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N)C(C2=NC(C3CC3)=NO2)=C1	REAL300012108661	0	41	-1.0	-58.57	346.26	8.98	-49.59
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OC2=CC=C(F)C=C2F)N=C1	REAL300012108662	0	36	-1.0	-51.80	327.94	7.46	-44.34
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OC2=CC=C(Cl)C=C2Cl)N=C1	REAL300012108663	0	36	-1.0	-50.93	347.87	8.33	-42.60
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OC2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300012108664	0	39	-1.0	-53.16	353.53	8.39	-44.77
CCOC(=O)CC1=CSC(C2=CC(C(=O)[O-])=CC=C2C)=N1	REAL300012108665	0	35	-1.0	-57.57	319.52	9.08	-48.49
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)OC(C)(C)C)C=C1N	REAL300012108666	0	44	-1.0	-51.34	354.35	9.87	-41.47
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(Cl)C=C2)C(N)=C1	REAL300012108667	0	40	-1.0	-51.92	354.10	10.52	-41.40
CCOCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1N	REAL300012108668	0	43	-1.0	-55.73	353.79	7.58	-48.15
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCOCC2)C=C1N	REAL300012108669	0	42	-1.0	-53.06	328.65	6.00	-47.06
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCN(C)C(=O)C2)C(N)=C1	REAL300012108670	0	45	-1.0	-55.33	349.54	6.34	-48.99
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N)C(S(C)(=O)=O)=C1	REAL300012108671	0	35	-1.0	-63.94	301.51	4.92	-59.02
CC1=CC=C(C(=O)[O-])C=C1C1=CC(N)=CC(C(=O)N2CCCC2)=C1	REAL300012108672	0	43	-1.0	-67.70	344.08	8.02	-59.68
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2CC(=O)NC(=O)N2)C=C1	REAL300012108673	0	39	-1.0	-59.78	324.44	6.23	-53.55
CCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(OC)=C1	REAL300012108674	0	41	-1.0	-53.27	334.77	9.68	-43.59
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C#N)=CC(N2CCCC2)=C1	REAL300012108675	0	40	-1.0	-51.09	331.69	10.00	-41.09
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=CC2=C(OCC(=O)N2)C(C(F)(F)F)=C1	REAL300012108677	0	36	-1.0	-53.13	321.30	7.43	-45.70
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(OCCN2)C(C(F)(F)F)=C1	REAL300012108678	0	37	-1.0	-51.98	319.25	8.28	-43.70
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NC(=O)OC(C)(C)C)C(F)=C1	REAL300012108679	0	44	-1.0	-52.92	360.72	9.49	-43.43
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=NC(C(F)(F)F)=CN2C=C1	REAL300012108680	0	33	-1.0	-56.88	303.93	10.75	-46.13
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=CC=CC(Cl)=C2)N=C1	REAL300012108681	0	40	-1.0	-51.58	358.67	10.26	-41.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)NC2CCOCC2)N=C1	REAL300012108682	0	44	-1.0	-52.47	361.49	6.77	-45.70
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(CC(=O)C2CCC2)C=C1	REAL300012108683	0	42	-1.0	-60.04	347.78	12.62	-47.42
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)C(C)C)C=C1	REAL300012108684	0	39	-1.0	-54.92	333.97	8.20	-46.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)NC2COC2)N=C1	REAL300012108685	0	38	-1.0	-52.74	325.53	5.10	-47.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2CC2(F)F)C=C1	REAL300012108686	0	35	-1.0	-55.21	308.64	10.34	-44.87
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=C(C2=NC3=CC(C4=CC(C(=O)[O-])=CC=C4C)=CNC3=N2)SC=N1	REAL300012108688	0	38	-1.0	-62.84	341.84	9.19	-53.65
CC1=CC=C(C(=O)[O-])C=C1C1=CNC2=NC(S(C)(=O)=O)=NC2=C1	REAL300012108689	0	35	-1.0	-68.53	321.76	4.49	-64.04
CC1=CC=C(NC2=NC=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)C=C1	REAL300012108690	0	40	-1.0	-51.96	337.39	12.17	-39.79
CC1=NN=C(C2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C2C)O1	REAL300012108691	0	38	-1.0	-57.34	321.31	7.02	-50.32
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CC(=O)N(C)C(=O)C2=C1	REAL300012108692	0	37	-1.0	-63.16	312.54	9.05	-54.11
CC1=NN(CCO)C2=NC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C12	REAL300012108693	0	39	-1.0	-52.48	332.75	6.32	-46.16
CC1=CC=C(C(=O)[O-])C=C1C1=C2C(N)=NC=CN2C(C(C)(C)C)=N1	REAL300012108694	0	43	-1.0	-53.24	342.69	8.89	-44.35
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(N2CCNC(=O)CC2)N=C1	REAL300012108695	0	41	-1.0	-53.65	326.60	5.96	-47.69
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
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(=O)OC(C)(C)C)C(C)=C1	REAL300012108697	0	45	-1.0	-52.32	358.69	12.36	-39.96
CC1=CC=C(C(=O)[O-])C=C1C1=CSC(CNC(=O)OC(C)(C)C)=C1	REAL300012108698	0	44	-1.0	-53.91	372.29	8.75	-45.16
COC1=CC=CC(C2=NC=C(C3=CC(C(=O)[O-])=CC=C3C)O2)=C1	REAL300012108699	0	37	-1.0	-52.70	321.40	7.32	-45.38
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2NC(=O)C2(C)C)C=C1	REAL300012108700	0	41	-1.0	-58.86	337.32	8.55	-50.31
CC1=COC(C2=CC=C(C)C(C3=CC(C(=O)[O-])=CC=C3C)=C2)=N1	REAL300012108701	0	39	-1.0	-56.60	326.82	8.65	-47.95
CC1=NN2C=C(C3=CC(C(=O)[O-])=CC=C3C)C=NC2=C1S(N)(=O)=O	REAL300012108702	0	37	-1.0	-57.28	331.07	3.71	-53.57
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(OC2CCCCC2)=C1	REAL300012108703	0	44	-1.0	-53.52	343.98	11.89	-41.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N=S(C)(C)=O)C=C1	REAL300012108704	0	37	-1.0	-68.72	314.02	7.53	-61.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(N=S(C)(C)=O)=C1	REAL300012108705	0	37	-1.0	-68.69	314.97	7.49	-61.20
COCCN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108706	0	41	-1.0	-54.36	332.88	9.11	-45.25
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=C2NC(=O)C(C)(C)OC2=C1	REAL300012108707	0	39	-1.0	-54.48	323.44	7.69	-46.79
CCOC(=O)C1=C2C=CC=C(C3=CC(C(=O)[O-])=CC=C3C)N2N=C1	REAL300012108708	0	39	-1.0	-59.21	341.11	10.40	-48.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(C)S(C)(=O)=O)C=C1	REAL300012108709	0	39	-1.0	-63.87	329.84	7.90	-55.97
CC1=CC=C(C(=O)[O-])C=C1C1=NC(C(=O)OC(C)(C)C)=CN1C	REAL300012108710	0	42	-1.0	-50.62	346.07	10.40	-40.22
CC1=CC=C(C(=O)[O-])C=C1C1=NC=CC=C1N1CCCCC1=O	REAL300012108711	0	40	-1.0	-62.54	326.12	9.69	-52.85
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2NCCC(C(=O)OC(C)(C)C)C2=C1	REAL300012108712	0	51	-1.0	-65.35	395.68	11.60	-53.75
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2N=CC(C#N)=C2N)C=C1	REAL300012108713	0	37	-1.0	-55.20	324.88	9.72	-45.48
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CC3(COC(=O)N3)CCC2=C1	REAL300012108714	0	43	-1.0	-62.50	345.52	8.93	-53.57
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)C=CN2C(F)F	REAL300012108715	0	34	-1.0	-56.46	296.26	10.86	-45.60
CC1=CC=C(C(=O)[O-])C=C1C1=C(CNC(=O)OC(C)(C)C)N(C)N=C1	REAL300012108716	0	47	-1.0	-55.40	381.18	7.04	-48.36
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(F)(F)F)C=C1OC(F)F	REAL300012108717	0	34	-1.0	-50.74	310.76	9.93	-40.81
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2NC(=O)CC2=O)C=C1	REAL300012108718	0	37	-1.0	-56.40	319.09	7.71	-48.69
CC1=CC=C(C(=O)[O-])C=C1C1=CSC(OC2CCOC2)=N1	REAL300012108719	0	35	-1.0	-50.78	303.31	5.84	-44.94
CCOC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1OC	REAL300012108720	0	40	-1.0	-59.26	340.20	9.26	-50.00
CCOC1=C(OC)C=C(C=O)C=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108721	0	40	-1.0	-51.53	340.15	9.29	-42.24
COC1=CC(C=O)=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1OC	REAL300012108722	0	37	-1.0	-60.05	307.84	8.01	-52.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)F)C(C=O)=C1	REAL300012108723	0	33	-1.0	-59.79	294.33	8.52	-51.27
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCC2=CC=CC=N2)C(C=O)=C1	REAL300012108724	0	42	-1.0	-55.64	356.77	11.61	-44.03
COC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1OC	REAL300012108725	0	37	-1.0	-51.36	318.35	8.34	-43.02
CCOC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1OC(F)F	REAL300012108726	0	40	-1.0	-62.91	347.12	9.46	-53.45
COC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1OC(F)F	REAL300012108727	0	37	-1.0	-54.92	325.37	8.54	-46.38
CCOCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1C=O	REAL300012108728	0	43	-1.0	-62.74	361.91	9.39	-53.35
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C=O)=CC(C(F)(F)F)=C1	REAL300012108729	0	32	-1.0	-55.40	294.95	9.83	-45.57
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(F)(F)F)C=C1C=O	REAL300012108730	0	32	-1.0	-55.73	288.26	9.78	-45.95
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C=O)C(C(F)(F)F)=C1	REAL300012108731	0	32	-1.0	-61.25	286.31	9.89	-51.36
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C=O)=C1OC(F)F	REAL300012108732	0	33	-1.0	-59.19	291.12	9.77	-49.42
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=CC(N)=NC=N2)=C1	REAL300012108733	0	37	-1.0	-61.96	314.96	9.58	-52.38
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(N2C=NC3=CC=CC=C32)=N1	REAL300012108734	0	39	-1.0	-55.98	330.81	13.30	-42.68
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C=O)C(N2CCOCC2)=C1	REAL300012108735	0	42	-1.0	-53.47	342.51	8.30	-45.17
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C=O)=CC=C1OC(F)(F)F	REAL300012108736	0	33	-1.0	-58.85	301.61	8.88	-49.97
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=CC(N)=NC=N2)C=C1	REAL300012108737	0	37	-1.0	-56.81	314.88	9.58	-47.23
COC1=CC(OC)=C(C=O)C(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108738	0	37	-1.0	-54.26	308.83	8.59	-45.67
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C)=C(OC(F)F)C(C=O)=C1	REAL300012108739	0	36	-1.0	-54.39	313.98	9.26	-45.13
COCC1=CC(C(=O)OC)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108740	0	40	-1.0	-52.73	342.91	9.50	-43.23
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)F)C=C1C=O	REAL300012108741	0	33	-1.0	-51.61	291.28	8.24	-43.37
CCOC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CN2N=CN=C12	REAL300012108742	0	38	-1.0	-53.37	336.29	11.43	-41.94
COC(=O)C1=CN2C=CN=C2C(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108743	0	36	-1.0	-60.05	319.25	10.53	-49.52
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
CCN1C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C2N=C1CN	REAL300012108745	1	41	-1.0	-61.02	338.57	8.01	-53.01
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300012108746	0	40	-1.0	-53.02	356.18	11.72	-41.30
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCOCCO)N=C1	REAL300012108747	0	42	-1.0	-55.61	351.24	4.68	-50.93
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=C2CC(NC(=O)OC(C)(C)C)CC2=C1	REAL300012108748	0	51	-1.0	-54.48	404.07	10.87	-43.61
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=CN(CC2=CC=CC(F)=C2F)N=C1	REAL300012108751	0	37	-1.0	-54.72	330.88	10.87	-43.85
COC1=CC=C(CN2C=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)C=C1	REAL300012108752	0	41	-1.0	-53.89	348.69	10.09	-43.80
CCS(=O)(=O)CCN1C=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108753	0	39	-1.0	-59.15	342.69	6.13	-53.02
CC1=CC=C(C(=O)[O-])C=C1C1=CN(C2=C3C=NN(C)C3=NC=N2)N=C1	REAL300012108754	0	38	-1.0	-55.50	333.61	10.32	-45.18
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCSCC2)N=C1	REAL300012108755	0	39	-1.0	-50.84	323.15	9.65	-41.19
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=CC(C2NCCNC2=O)=C1	REAL300012108756	0	40	-1.0	-60.87	326.17	5.50	-55.37
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2NCCNC2=O)C=C1	REAL300012108757	0	40	-1.0	-58.33	326.19	5.49	-52.84
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(C2NCCC3=C2NC=N3)C=C1	REAL300012108758	1	43	-1.0	-56.70	349.07	9.20	-47.50
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC2CCOCC2)N=C1	REAL300012108759	0	45	-1.0	-52.57	357.54	8.72	-43.85
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)N=C1	REAL300012108760	0	45	-1.0	-58.07	359.68	6.41	-51.66
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)N=C1	REAL300012108761	0	45	-1.0	-58.84	359.65	6.37	-52.47
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=N2)CC1	REAL300012108763	0	47	-1.0	-54.74	378.46	10.38	-44.36
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
CCOC(=O)C1CCCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)C1	REAL300012108764	0	50	-1.0	-54.86	400.36	11.27	-43.59
COC(=O)C1=CN=C2NC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C12	REAL300012108765	0	36	-1.0	-60.07	318.25	9.22	-50.85
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=N1	REAL300012108767	0	44	-1.0	-53.26	361.08	8.35	-44.91
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
COC(=O)CN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108769	0	40	-1.0	-56.06	338.36	10.18	-45.88
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C[NH+]2CCC([NH3+])CC2)=C1	REAL300012108770	0	49	1.0	-128.68	373.36	10.18	-118.50
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(C[NH+]2CCC([NH3+])CC2)C=C1	REAL300012108771	0	49	1.0	-141.54	373.36	10.19	-131.35
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)N=C1	REAL300012108773	0	42	-1.0	-52.86	341.57	7.97	-44.89
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)N=C1	REAL300012108774	0	43	-1.0	-54.91	360.02	9.74	-45.17
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(NCC2=CC=CC=N2)N=C1	REAL300012108775	0	40	-1.0	-55.08	339.29	8.91	-46.17
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCCN2C=CN=C2)N=C1	REAL300012108776	0	44	-1.0	-57.38	367.83	11.09	-46.29
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=N1	REAL300012108777	0	41	-1.0	-52.71	339.58	7.56	-45.15
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=NC(NC(=O)OC(C)(C)C)=CS1	REAL300012108779	0	40	-1.0	-53.14	345.44	8.24	-44.90
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CCS(=O)(=O)C2=C1	REAL300012108780	0	34	-1.0	-70.12	297.73	7.01	-63.11
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CC(NC(=O)OC(C)(C)C)CCC2=C1	REAL300012108781	0	54	-1.0	-56.73	422.86	11.48	-45.25
CC1=CN=C(C)C(N2C=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)=N1	REAL300012108782	0	38	-1.0	-56.80	324.37	9.22	-47.58
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=CC=C(C[N@@H+]2CCCC2C[NH3+])C=C1	REAL300012108783	1	49	1.0	-157.90	366.94	9.71	-148.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C[N@H+]2CCCC2C[NH3+])C=C1	REAL300012108783	1	49	1.0	-154.04	374.49	10.12	-143.92
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=CN(CC2CN(C(C)C)CCO2)N=C1	REAL300012108784	1	49	-1.0	-54.85	385.10	7.59	-47.26
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2CCN(C(=O)OC(C)(C)C)CC2)N=C1	REAL300012108785	0	57	-1.0	-55.51	444.82	11.90	-43.61
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=CN(CCCN2C=NC3=C(N)N=CN=C32)N=C1	REAL300012108790	0	46	-1.0	-61.46	392.60	10.85	-50.61
COCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1C#N	REAL300012108791	0	40	-1.0	-58.57	341.88	8.22	-50.35
CC1=CC=C(C(=O)[O-])C=C1C1=CN=CC(NCC2=NC=CN2)=C1	REAL300012108792	0	38	-1.0	-55.48	323.93	6.58	-48.90
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(CN)=NO2)=C1	REAL300012108795	0	37	-1.0	-57.66	321.46	5.36	-52.30
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(CN)=N2)=C1	REAL300012108796	0	37	-1.0	-61.15	321.29	5.44	-55.71
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
CNCC1=CN(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3C)=C2)N=N1	REAL300012108797	1	41	-1.0	-65.73	345.38	7.41	-58.32
CC1=CC=C(C(=O)[O-])C=C1C1=CNC2=NC=C(C(=O)C3CC3)C2=C1	REAL300012108798	0	39	-1.0	-64.71	336.73	10.59	-54.12
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCCCCO)N=C1	REAL300012108799	0	41	-1.0	-54.05	338.83	5.94	-48.11
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(N[C@H]2CCCC[C@@H]2O)N=C1	REAL300012108800	0	45	-1.0	-53.52	355.99	7.01	-46.51
CC[C@H](CO)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108801	0	41	-1.0	-52.75	334.40	6.07	-46.68
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=C(S(=O)(=O)CCl)C=C1	REAL300012108803	0	33	-1.0	-55.39	310.53	7.36	-48.03
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C2=NN=CN2C)=CC=C1C	REAL300012108804	0	39	-1.0	-68.27	321.28	12.13	-56.14
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
CCOC(=O)CC1=C(C)SC(C2=CC(C(=O)[O-])=CC=C2C)=N1	REAL300012108806	0	38	-1.0	-62.30	333.02	9.06	-53.24
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=C1C=C1CCN(C(=O)OC(C)(C)C)CC1	REAL300012108809	0	48	-1.0	-55.35	369.22	10.70	-44.65
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(=O)(=O)N2CCNCC2)C=C1	REAL300012108810	0	44	-1.0	-54.10	364.87	5.40	-48.70
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)N2CCNCC2)=C1	REAL300012108811	0	44	-1.0	-58.12	365.00	5.43	-52.69
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(O)C=C2)C=C1	REAL300012108812	0	38	-1.0	-54.42	319.61	9.73	-44.69
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=CSC(N)=N2)C=C1	REAL300012108813	0	35	-1.0	-56.37	311.02	8.92	-47.45
CC1=CC=C(C(=O)[O-])C=C1C1=CC(S(N)(=O)=O)=CC=C1N	REAL300012108814	0	34	-1.0	-61.57	298.88	2.13	-59.44
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(C(=O)N2CCNCC2)C=C1	REAL300012108822	1	43	-1.0	-52.10	343.70	7.33	-44.77
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NC(=O)C2=CC=CC(N)=C2)N=C1	REAL300012108823	0	42	-1.0	-59.13	356.30	8.62	-50.51
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
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CCC(=O)N(C)C)N=C1	REAL300012108827	0	40	-1.0	-54.84	334.98	7.96	-46.88
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
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OCC(F)(F)F)C(N)=C1	REAL300012108830	0	35	-1.0	-51.12	317.03	5.28	-45.84
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2=NC=CN2C(F)F)N=C1	REAL300012108831	0	37	-1.0	-53.46	326.82	9.08	-44.38
CCOCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108832	0	44	-1.0	-52.64	361.44	8.53	-44.11
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=CN(CCC2=CC=CC=C2)N=C1	REAL300012108836	0	40	-1.0	-52.22	338.96	11.50	-40.72
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CCC2=CC=C(N)C=C2)N=C1	REAL300012108837	0	42	-1.0	-53.13	354.05	9.37	-43.76
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=CN(CC2=CC=C(Cl)C=C2)N=C1	REAL300012108840	0	37	-1.0	-52.53	335.89	11.31	-41.22
CC1=CC=C(C(=O)[O-])C=C1C1=CN(CC2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300012108841	0	40	-1.0	-55.11	358.25	11.80	-43.31
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)CCC21CC(=O)NC1=O	REAL300012108842	0	41	-1.0	-55.92	340.57	8.37	-47.55
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(OC2=CC=CC=C2N)=C1	REAL300012108843	0	40	-1.0	-56.83	337.45	10.01	-46.82
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(S(C)(=O)=O)C(N)=C1	REAL300012108844	0	35	-1.0	-59.10	301.49	4.92	-54.18
CCOC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2C)C2=CC=CN=C2S1	REAL300012108845	0	38	-1.0	-57.76	344.21	10.26	-47.50
CC1=CC(=O)N(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=N2)[N-]1	REAL300012108846	0	36	-2.0	-100.65	315.48	8.84	-91.81
CC1=CC=C(C(=O)[O-])C=C1C1=NC(CO[Si](C)(C)C(C)(C)C)=CS1	REAL300012108847	0	48	-1.0	-54.95	395.78	11.66	-43.29
COC(=O)C1=C(N)C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3C)=C2S1	REAL300012108848	0	38	-1.0	-55.05	333.59	9.26	-45.79
CCOC(=O)C=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300012108849	0	39	-1.0	-52.10	339.46	10.37	-41.73
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=NC2=CC=C([N+](=O)[O-])C=C21	REAL300012108851	0	34	-1.0	-51.92	299.16	9.96	-41.96
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=C2CN(C(=O)OC(C)(C)C)CC2=C1	REAL300012108853	0	48	-1.0	-56.73	384.28	11.45	-45.28
CC1=CC=C(C(=O)[O-])C=C1C1=C2NC3=C(CSCC3)C2=CC=C1	REAL300012108854	0	39	-1.0	-52.27	331.31	11.40	-40.87
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2NC3=C(CSCC3)C2=C1	REAL300012108855	0	39	-1.0	-58.91	328.70	11.29	-47.62
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(O)CN(C(=O)OC(C)(C)C)C2)C=C1	REAL300012108856	0	52	-1.0	-59.52	415.03	8.83	-50.69
CCOC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2C)N(CC)N=C1	REAL300012108857	0	39	-1.0	-55.35	333.57	9.05	-46.30
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C([C@@H](CO)NC(=O)OC(C)(C)C)C=C1	REAL300012108858	0	51	-1.0	-55.40	408.62	7.34	-48.06
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(CN2C(=O)C3=CC=CC=C3C2=O)S1	REAL300012108859	0	40	-1.0	-58.26	367.71	9.80	-48.46
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=C(C2=CN=CN=C2N)C=C1	REAL300012108861	0	37	-1.0	-53.17	313.95	9.72	-43.45
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C([C@H](CO)NC(=O)OC(C)(C)C)C=C1	REAL300012108862	0	51	-1.0	-55.90	408.62	7.34	-48.56
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)CCS2(=O)=O	REAL300012108863	0	34	-1.0	-58.16	297.41	6.99	-51.17
CC1=CC=C(C(=O)[O-])C=C1C1=NC2=C(CS(=O)(=O)CC2)S1	REAL300012108864	0	33	-1.0	-56.03	304.52	5.33	-50.70
CCOC(=O)C1=C(C)N(C)C(C2=CC(C(=O)[O-])=CC=C2C)=N1	REAL300012108865	0	39	-1.0	-50.49	330.30	9.44	-41.05
CC1=CC=C(C(=O)[O-])C=C1C1=NC(C2CCCCCC2)=CS1	REAL300012108866	0	42	-1.0	-49.09	336.85	10.84	-38.25
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(N)N=C1C1CN(C(=O)OC(C)(C)C)C1	REAL300012108867	0	51	-1.0	-55.92	408.89	9.20	-46.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C(=O)C2CCOC2)=C1	REAL300012108868	0	40	-1.0	-65.37	330.42	9.69	-55.68
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=C(NCC2=CN(C)N=C2)C=C1	REAL300012108870	0	42	-1.0	-56.36	353.61	9.57	-46.79
CC1=C(S(N)(=O)=O)C=C(C2=CC(C(=O)[O-])=CC=C2C)S1	REAL300012108871	0	32	-1.0	-59.03	297.42	4.09	-54.94
COC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1OC(F)(F)F	REAL300012108872	0	37	-1.0	-56.53	331.53	10.32	-46.21
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(SC2=CC=CC=C2F)N=C1	REAL300012108873	0	37	-1.0	-54.10	337.03	11.60	-42.50
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(COCC(F)(F)F)C=C1	REAL300012108874	0	37	-1.0	-56.90	329.55	10.29	-46.61
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC2=CC=CS2)C=C1	REAL300012108875	0	39	-1.0	-53.07	341.03	10.87	-42.20
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2OC(=O)C(C#N)=CC2=C1	REAL300012108876	0	33	-1.0	-54.29	301.76	10.91	-43.38
CC(=O)OC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1Cl	REAL300012108877	0	33	-1.0	-52.21	304.73	10.85	-41.36
CC1=CC=C(C(=O)[O-])C=C1C1=CN2C(C(C)(C)C)=CN=C2C=C1	REAL300012108878	0	42	-1.0	-51.54	337.17	11.74	-39.80
CC1=C(C2=CC(C(=O)[O-])=CC=C2C)SC(C2OCCO2)=N1	REAL300012108879	0	35	-1.0	-53.44	305.78	6.53	-46.91
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(=O)NC2=CC=CC([N+](=O)[O-])=C2)C=C1	REAL300012108881	0	43	-1.0	-55.61	374.56	11.86	-43.75
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C(=O)C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300012108882	0	42	-1.0	-49.51	368.45	13.36	-36.15
CC1=NN(CC(F)(F)F)C(C)=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108883	0	36	-1.0	-52.67	320.90	9.33	-43.34
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(SC2=CC=CC=C2)N=C1	REAL300012108884	0	37	-1.0	-51.35	331.26	11.57	-39.78
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(CNC(=O)OC(C)(C)C)N=C1	REAL300012108885	0	45	-1.0	-51.32	372.66	6.77	-44.55
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)(F)F)C(S(N)(=O)=O)=C1	REAL300012108886	0	36	-1.0	-56.68	331.98	4.39	-52.29
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(CN2CC(C)OC(C)C2)C=C1	REAL300012108887	1	49	-1.0	-53.13	379.73	9.99	-43.14
CC1=CC=C(C(=O)[O-])C=C1C1=CN(C(=O)OC(C)(C)C)CCCC1	REAL300012108888	0	48	-1.0	-50.67	372.53	12.06	-38.61
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OC2=CC=CC(Cl)=C2)N=C1	REAL300012108889	0	36	-1.0	-51.50	332.88	7.94	-43.56
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(OC2=CC=C(O)C=C2)N=C1	REAL300012108890	0	37	-1.0	-53.45	325.57	4.51	-48.94
CC1=CC=C(C(=O)[O-])C=C1C1=CC(N)=C(C)C(C(F)(F)F)=C1	REAL300012108891	0	35	-1.0	-54.35	298.87	8.63	-45.72
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N)C=C1OCCC1CCCCC1	REAL300012108892	0	52	-1.0	-55.53	401.08	11.45	-44.08
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=CC=CC(N)=C2)=C1	REAL300012108893	0	39	-1.0	-56.60	322.31	10.42	-46.18
CC1=CC=C(C(=O)[O-])C=C1C1=CC(N)=C(C)C(C(F)(F)F)=C1	REAL300012108894	0	35	-1.0	-54.35	298.87	8.63	-45.72
CC1=CC=C(C(=O)[O-])C=C1C1=C2C=NC=CN2C(C(F)(F)F)=N1	REAL300012108895	0	32	-1.0	-50.26	297.45	9.03	-41.23
COC(=O)C1=CC2=NC=CN=C2C(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108896	0	37	-1.0	-59.81	323.36	8.56	-51.25
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(N2CC[C@@H](O)C2)N=C1C	REAL300012108897	0	41	-1.0	-52.67	329.04	6.05	-46.62
CCOC(=O)C(F)(F)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)S1	REAL300012108898	0	36	-1.0	-49.63	334.22	10.80	-38.83
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C)=C(C2OCCO2)C=C1C	REAL300012108899	0	42	-1.0	-53.73	335.65	9.77	-43.96
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(F)(F)CN)C(Cl)=C1	REAL300012108900	0	35	-1.0	-50.47	311.04	7.95	-42.52
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=C(C2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C2)C(N)=NN1	REAL300012108901	0	39	-1.0	-57.31	332.29	8.77	-48.54
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C(F)(F)F)=CC=C1Cl	REAL300012108902	0	30	-1.0	-50.61	285.40	10.50	-40.11
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
COC1=CC(CC#N)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1OC(F)F	REAL300012108904	0	39	-1.0	-59.02	346.97	10.07	-48.95
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(C(O)C(F)(F)F)=C1	REAL300012108906	0	34	-1.0	-51.68	304.88	7.83	-43.85
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(F)C(C(O)C2=CC=CC=C2)=C1	REAL300012108907	0	41	-1.0	-51.83	345.87	10.64	-41.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCCCCSC#N)C=C1	REAL300012108908	0	42	-1.0	-56.66	371.80	11.84	-44.82
CCOC(=O)CN1C=C(C2=CC(C(=O)[O-])=CC=C2C)C=CC1=O	REAL300012108909	0	39	-1.0	-54.41	339.15	10.19	-44.22
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OCCCSC#N)C=C1	REAL300012108910	0	39	-1.0	-56.16	350.31	11.06	-45.10
COC(=O)C1=CC(F)=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1C	REAL300012108911	0	36	-1.0	-50.50	304.74	10.16	-40.34
CC1=CC=C(NS(C)(=O)=O)C=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108912	0	38	-1.0	-57.48	324.06	6.31	-51.17
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(F)C(CC(C#N)CO)=C1	REAL300012108913	0	38	-1.0	-55.96	327.40	8.03	-47.93
COC(=O)CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(Cl)=C1	REAL300012108914	0	36	-1.0	-54.68	323.62	10.95	-43.73
CC1=CC=C(C(=O)[O-])C=C1C1=CC(O)=CC=C1OC(F)(F)F	REAL300012108915	0	32	-1.0	-52.68	289.50	6.27	-46.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(C=C1Cl)NC(=O)CO2	REAL300012108916	0	33	-1.0	-52.86	297.45	6.75	-46.11
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)(F)F)C=C1Cl	REAL300012108917	0	31	-1.0	-47.99	292.66	9.31	-38.68
COC(=O)C(C)(O)CN1C=C(C2=CC(C(=O)[O-])=CC=C2C)C=CC1=O	REAL300012108918	0	43	-1.0	-53.68	361.67	8.01	-45.67
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(C=C1Cl)NCCO2	REAL300012108919	0	34	-1.0	-55.05	295.56	7.56	-47.49
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(C=C1Cl)NC(=O)N2	REAL300012108920	0	31	-1.0	-52.44	282.50	6.33	-46.11
CCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(Cl)=C1	REAL300012108921	0	37	-1.0	-50.22	319.52	10.55	-39.67
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C(O)C2=CC=CC=C2)=CC=C1Cl	REAL300012108922	0	41	-1.0	-54.43	354.16	10.97	-43.46
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(Cl)C2=C1CNC2=O	REAL300012108923	0	32	-1.0	-51.89	288.49	7.00	-44.89
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(Cl)C(S(C)(=O)=O)=C1	REAL300012108924	0	33	-1.0	-58.69	303.54	7.05	-51.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NCC2=NC=CN2)C=C1Cl	REAL300012108925	0	39	-1.0	-57.00	342.44	8.81	-48.19
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(C(=O)C(F)(F)F)C=C1Cl	REAL300012108927	0	32	-1.0	-47.99	305.41	10.33	-37.66
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(O)C(F)(F)F)C=C1Cl	REAL300012108928	0	34	-1.0	-52.35	314.41	8.15	-44.20
COC(=O)C1=CN2C=NC(C3=CC(C(=O)[O-])=CC=C3C)=C2C=C1	REAL300012108929	0	36	-1.0	-55.22	317.72	11.37	-43.85
CCOC(=O)C(N)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(Cl)=C1	REAL300012108930	0	41	-1.0	-52.55	357.80	8.96	-43.59
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C2NC=C(CC3=CC=CC=C3)C2=C1	REAL300012108931	0	43	-1.0	-59.57	361.97	12.79	-46.78
CC1=CC=C(C(=O)[O-])C=C1C1=CNC2=NC=C(CC3=CC=CC=C3)C2=C1	REAL300012108931	1	43	-1.0	-56.31	366.32	13.05	-43.26
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)(F)F)C=C1N	REAL300012108932	0	33	-1.0	-49.92	290.70	6.98	-42.94
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2=NOC(CC#N)=N2)C=C1	REAL300012108933	0	36	-1.0	-59.71	327.53	9.00	-50.71
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
COC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC2=C1CC(=O)N2C	REAL300012108935	0	41	-1.0	-52.57	348.89	10.13	-42.44
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C2=NC=CC(=O)N2)=C1	REAL300012108936	0	36	-1.0	-59.00	309.78	9.06	-49.94
CCOC(CN1C=C(C2=CC(C(=O)[O-])=CC=C2C)C=N1)OCC	REAL300012108937	0	44	-1.0	-54.26	363.12	8.62	-45.64
CCOC(=O)C(F)(F)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108938	0	39	-1.0	-57.76	343.51	11.63	-46.13
CC1=CC=C(C(=O)[O-])C=C1C1=CC(S(N)(=O)=O)=CC=C1C	REAL300012108939	0	35	-1.0	-61.34	303.13	4.52	-56.82
COC1=CC(=O)NC2=CC(C3=CC(C(=O)[O-])=CC=C3C)=CC=C21	REAL300012108940	0	37	-1.0	-56.29	313.13	7.56	-48.73
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)NCC(C)(C)N2C	REAL300012108941	0	44	-1.0	-53.63	336.54	8.26	-45.37
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2NCC(C)(C)N(C)C2=C1	REAL300012108942	0	44	-1.0	-55.50	332.94	8.10	-47.40
CC1=CC=C(C(=O)[O-])C=C1C1=CC(C2=CC=C(Cl)N=C2)=NO1	REAL300012108943	0	32	-1.0	-47.94	302.20	8.99	-38.95
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2CCCC(=O)N2)C=C1	REAL300012108944	0	41	-1.0	-56.54	334.12	9.52	-47.02
CC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2C)C2=CC=CC=C2C=C1	REAL300012108945	0	38	-1.0	-63.71	317.51	11.70	-52.01
CC1=CC=C(C(=O)[O-])C=C1C1=CN=C(C2CCCN2C(=O)OC(C)(C)C)N=C1	REAL300012108946	0	52	-1.0	-59.10	416.73	10.15	-48.95
CC1=CC=C(C(=O)[O-])C=C1C1=C2NC=C(S(N)(=O)=O)C2=CC=C1	REAL300012108947	0	36	-1.0	-56.65	322.09	4.14	-52.51
COCCOCCOC1=CC=C(N)C=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108948	0	47	-1.0	-60.88	388.02	7.03	-53.85
COCCOC1=CC=C(N)C=C1C1=CC(C(=O)[O-])=CC=C1C	REAL300012108949	0	40	-1.0	-58.98	332.54	6.70	-52.28
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300012108950	0	33	-1.0	-49.26	305.62	11.05	-38.21
CC1=CC=C(C(=O)[O-])C=C1C1=C(C(F)(F)F)C=C2N=CNC2=C1	REAL300012108951	0	33	-1.0	-58.88	295.00	9.61	-49.27
CC1=CC=C(C(=O)[O-])C=C1C1=C(C(F)(F)F)C=C2NC=NC2=C1	REAL300012108951	1	33	-1.0	-59.58	295.13	9.60	-49.98
COC1=NC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1C(F)(F)F	REAL300012108952	0	33	-1.0	-50.90	297.84	6.86	-44.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC(F)F)C(Cl)=C1	REAL300012108953	0	31	-1.0	-51.99	288.28	9.25	-42.74
CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1CCNC(=O)OC(C)(C)C	REAL300012108954	0	53	-1.0	-56.90	417.79	10.80	-46.10
COC(=O)C1=C2N=C(C(F)(F)F)C=CN2C(C2=CC(C(=O)[O-])=CC=C2C)=N1	REAL300012108955	0	38	-1.0	-49.66	352.86	10.41	-39.25
CCOC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2C)N2CCCCC2=N1	REAL300012108956	0	43	-1.0	-60.24	358.32	10.72	-49.52
CC1=CC=C(C(=O)[O-])C=C1C1=C2CN(C(=O)OC(C)(C)C)CCN2N=C1	REAL300012108957	0	48	-1.0	-60.01	379.06	9.15	-50.86
CC1=CC2=C(C3=CC(C(=O)[O-])=CC=C3C)C=CN=C2C=C1Cl	REAL300012108958	0	35	-1.0	-49.30	306.36	10.39	-38.91
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
CC1=CC=C(C(=O)[O-])C=C1C1=NC2=C(CC(C)(C)CC2)S1	REAL300012108960	0	39	-1.0	-50.58	321.02	10.18	-40.40
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=CC(O)=C(C3CC3)N=C2C=C1	REAL300012108961	0	40	-1.0	-54.46	336.17	9.05	-45.41
CC1=CC=C(C(=O)[O-])C=C1C1=CC(S(N)(=O)=O)=CC=C1CO	REAL300012108962	0	36	-1.0	-58.26	320.31	1.60	-56.66
CC1=CC=C(C(=O)[O-])C=C1C1=CC(S(N)(=O)=O)=C(C)C=C1C	REAL300012108963	0	38	-1.0	-62.49	319.74	5.24	-57.25
COC1=C2N=C(N)SC2=CC(C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300012108964	0	35	-1.0	-55.01	309.42	6.85	-48.16
COC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2C)=C2NC(N)=NC2=C1	REAL300012108965	0	38	-1.0	-57.23	329.87	9.06	-48.17
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(C(F)(F)F)C(Cl)=C1	REAL300012108966	0	30	-1.0	-50.52	284.91	10.55	-39.97
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2CC3=CC=CC=C3C2=C1	REAL300012108967	0	38	-1.0	-57.69	317.25	13.24	-44.45
CC1=CC=C(C(=O)[O-])C=C1C1=CN2C(N)=C(C3=CC=CC=N3)N=C2C=C1	REAL300012108968	0	41	-1.0	-55.35	351.59	10.87	-44.48
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2NCCNC2=O)C=C1	REAL300012108969	0	40	-1.0	-58.33	326.19	5.49	-52.84
CCOC(=O)C(=O)C1=CNC2=CC=C(C3=CC(C(=O)[O-])=CC=C3C)C=C12	REAL300012108970	0	42	-1.0	-67.05	361.06	11.06	-55.99
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC2=C1OC(C)(C)C(=O)N2	REAL300012108971	0	39	-1.0	-52.72	323.03	7.90	-44.82
CC1=C(C2=CC(C(=O)[O-])=CC=C2C)SC(C2=CC=CC=N2)=N1	REAL300012108972	0	35	-1.0	-53.49	313.33	8.99	-44.50
CC1=C(C2=CC(C(=O)[O-])=CC=C2C)SC(C2=CC=CN=C2)=N1	REAL300012108973	0	35	-1.0	-51.84	311.96	8.91	-42.93
COC1=CC=C(F)C=C1COC1=NC=C(C2=CC(C(=O)[O-])=CC=C2C)S1	REAL300012108974	0	41	-1.0	-52.55	367.15	8.37	-44.18
CC1=CC=CC=C1COC1=NC=C(C2=CC(C(=O)[O-])=CC=C2C)S1	REAL300012108975	0	40	-1.0	-50.72	350.21	9.53	-41.19
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CN2N=C(C(F)(F)F)N=C12	REAL300012108976	0	32	-1.0	-63.85	301.07	9.79	-54.06
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(Cl)C=C2)N=C1	REAL300012108977	0	37	-1.0	-50.11	336.51	9.94	-40.17
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=CC=C(Cl)C=N2)C=C1	REAL300012108978	0	37	-1.0	-53.97	336.48	9.99	-43.98
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2CNC(=O)C2)S1	REAL300012108979	0	35	-1.0	-54.77	305.57	7.24	-47.53
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=NC=C(Cl)C=N2)C=C1	REAL300012108980	0	36	-1.0	-53.30	331.21	7.96	-45.34
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2(C)CC2(F)F)C=C1	REAL300012108981	0	37	-1.0	-52.43	312.30	11.79	-40.64
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C2CCS(=O)(=O)N2)C=C1	REAL300012108982	0	39	-1.0	-61.43	331.04	6.27	-55.16
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2C(=C1)N1C=CC=C1C(=O)N(C)C21CC1	REAL300012108983	0	47	-1.0	-62.46	379.39	12.62	-49.84
CC1=CC=C(C(=O)[O-])C=C1C1=CN=CC2=C(C(F)(F)F)C=CC=C12	REAL300012108984	0	35	-1.0	-51.54	304.71	10.22	-41.32
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=C(NCCC[NH+](C)C)[NH+]=C1	REAL300012108985	1	47	1.0	-113.37	367.13	10.34	-103.03
CC1=CC=C(C(=O)[O-])C=C1C1=CN=CC2=CC=C(C(F)(F)F)C=C21	REAL300012108986	0	35	-1.0	-54.32	309.60	10.40	-43.92
CC1=CC=C(C(=O)[O-])C=C1C1=CC2=C(N3CCC3)N=C(C)N=C2S1	REAL300012108987	0	40	-1.0	-51.29	342.90	8.72	-42.57
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
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC2=C1CCN(C(=O)OC(C)(C)C)C2	REAL300012108989	0	51	-1.0	-59.79	399.51	12.26	-47.53
CC1=CC=C(C(=O)[O-])C=C1C1=C2CN(C(=O)OC(C)(C)C)CCN2N=C1	REAL300012108990	0	48	-1.0	-60.01	379.06	9.15	-50.86
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1	REAL300012108991	0	37	-1.0	-51.94	344.32	10.10	-41.84
COCCOCCOCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300012108992	0	52	-1.0	-58.32	428.95	9.28	-49.04
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C2OCC(=O)NC2=C1Cl	REAL300012108993	0	33	-1.0	-52.21	295.34	6.82	-45.39
CNC1=CC(C2=CC(C(=O)[O-])=CC=C2C)=CC(C(F)(F)F)=C1	REAL300012108994	0	35	-1.0	-53.50	306.74	8.91	-44.59
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(NC2CCC2)C(Cl)=C1	REAL300012108995	0	39	-1.0	-53.51	330.03	10.71	-42.80
CCOC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C=C1[N+](=O)[O-]	REAL300012108996	0	38	-1.0	-60.53	334.04	11.70	-48.83
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(C(C)CCC(=O)[O-])C=C1	REAL300012108997	0	41	-2.0	-99.46	340.77	12.39	-87.07
COC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2C)C(Cl)=C1OC	REAL300012108998	0	37	-1.0	-51.88	329.87	10.25	-41.63
CC1=CC=C(C(=O)[O-])C=C1C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300012108999	0	33	-1.0	-53.12	305.63	11.05	-42.07
CC1=CC=C(C(=O)[O-])C=C1C1=CC=C(N2CCN(C)C2=O)C=C1	REAL300012109000	0	40	-1.0	-58.48	327.03	10.17	-48.31
O=C([O-])C1=CC=C(CO)C(C2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	REAL300012109284	0	31	-1.0	-52.34	293.94	7.38	-44.96
O=C([O-])C1=CC=C(CO)C(C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)=C1	REAL300012109285	0	34	-1.0	-48.98	319.88	7.97	-41.01
CS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109286	0	34	-1.0	-57.67	302.80	3.50	-54.17
O=C([O-])C1=CC=C(CO)C(C2=C3CC(=O)NC3=C(Cl)C=C2)=C1	REAL300012109287	0	33	-1.0	-51.17	300.63	4.87	-46.30
CCC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC2=C1NC(=O)C2	REAL300012109288	0	39	-1.0	-54.29	326.32	5.85	-48.44
O=C([O-])C1=CC=C(CO)C(C2=CC=C(N3CCCC3=O)C=C2)=C1	REAL300012109289	0	39	-1.0	-57.21	319.87	7.08	-50.13
NS(=O)(=O)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109290	0	33	-1.0	-63.25	296.36	0.92	-62.33
O=C([O-])C1=CC=C(CO)C(C2=CC=C(F)C(C(F)(F)F)=C2)=C1	REAL300012109291	0	31	-1.0	-52.87	286.38	7.02	-45.85
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(OC(F)(F)F)=C2)=C1	REAL300012109292	0	32	-1.0	-52.87	288.12	5.76	-47.11
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)C3=CC=CC=C3)C=C2)=C1	REAL300012109293	0	40	-1.0	-55.85	338.72	9.20	-46.65
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC3=CC=CC=C3Cl)C=C2)=C1	REAL300012109294	0	39	-1.0	-52.09	347.82	9.38	-42.71
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC(F)(F)F)C(F)=C2)=C1	REAL300012109295	0	32	-1.0	-48.33	294.31	5.83	-42.50
O=C([O-])C1=CC=C(CO)C(C2=CC(F)=CC(C(F)(F)F)=C2)=C1	REAL300012109296	0	31	-1.0	-49.46	287.60	7.04	-42.42
NS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109297	0	33	-1.0	-56.09	296.28	0.92	-55.17
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(O)C3=CC=CC=C3)C=C2)=C1	REAL300012109298	0	42	-1.0	-55.18	349.59	7.42	-47.76
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OCC3=CC=CC=C3)C=C2)=C1	REAL300012109299	0	42	-1.0	-54.51	353.36	9.25	-45.26
O=C([O-])C1=CC=C(CO)C(C2=CC=C3OC(F)(F)OC3=C2)=C1	REAL300012109300	0	31	-1.0	-52.92	281.78	5.06	-47.86
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300012109301	0	38	-1.0	-53.75	316.26	9.37	-44.38
CCOC(=O)C1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109302	0	37	-1.0	-60.58	318.78	7.55	-53.03
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC(F)(F)F)C=C2)=C1	REAL300012109303	0	32	-1.0	-49.74	288.09	5.75	-43.99
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)C=CC3=CC=CC=C3)C=C2)=C1	REAL300012109304	0	44	-1.0	-57.68	373.59	10.70	-46.98
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1NS(C)(=O)=O	REAL300012109305	0	39	-1.0	-58.81	333.11	3.44	-55.37
O=C([O-])C1=CC=C(CO)C(C2=CC=C(N3CCCS3(=O)=O)C=C2)=C1	REAL300012109306	0	40	-1.0	-63.94	338.72	4.48	-59.46
O=C([O-])C1=CC=C(CO)C(C2=CC=C(N3CCCCC3=O)C=C2)=C1	REAL300012109307	0	42	-1.0	-56.61	344.30	7.83	-48.78
COCCOC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109308	0	39	-1.0	-59.65	327.10	5.46	-54.19
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(OCC3=CC=CN=C3)=C2)=C1	REAL300012109309	0	41	-1.0	-59.98	348.23	7.46	-52.52
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(NS(=O)(=O)C3=CC=CC=C3)=C2)=C1	REAL300012109310	0	43	-1.0	-57.81	373.15	5.91	-51.90
O=C([O-])C1=CC=C(CO)C(C2=CC=CC([N-]S(=O)(=O)C3=CC=CC=C3)=C2)=C1	REAL300012109310	1	42	-2.0	-111.55	370.68	5.92	-105.63
CC1=CC=C(OC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)N=C1	REAL300012109311	0	41	-1.0	-55.77	350.11	6.96	-48.81
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CC(C)(C)C(=O)CCC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109346	0	48	-1.0	-58.11	387.10	9.93	-48.18
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COC(=O)NC1=CC=C(C)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109353	0	39	-1.0	-50.44	327.35	5.72	-44.72
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COC(=O)CNS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109370	0	42	-1.0	-58.77	373.16	3.10	-55.67
CN1CCN(C(=O)C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109371	0	47	-1.0	-58.56	372.19	5.34	-53.22
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COC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1OC	REAL300012109373	0	38	-1.0	-55.39	324.04	6.67	-48.72
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CC(=O)C1=CNC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C12	REAL300012109376	0	37	-1.0	-60.92	316.25	6.52	-54.40
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CC(C)(C)C(=O)C=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)S1	REAL300012109379	0	43	-1.0	-52.13	368.69	9.01	-43.12
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COC(=O)CCCSC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109381	0	44	-1.0	-58.43	380.76	9.44	-48.99
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CN1CC(=O)NC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C21	REAL300012109611	0	38	-1.0	-55.03	316.69	3.14	-51.89
CC(C)OC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1F	REAL300012109612	0	40	-1.0	-55.52	343.50	8.29	-47.23
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1N1CC(=O)NCC1=O	REAL300012109613	0	43	-1.0	-61.56	360.18	4.88	-56.68
CC(C)(C#N)CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109614	0	41	-1.0	-56.86	337.88	8.59	-48.27
CC1(C)CCC2=C(C1)C1=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C1N2	REAL300012109615	0	48	-1.0	-58.61	372.74	9.33	-49.28
CC1=C2OC(C(=O)C(C)C)=CC2=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109616	0	45	-1.0	-51.69	376.88	9.07	-42.62
CCOC(=O)C(O)CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109617	0	44	-1.0	-56.03	372.76	6.65	-49.38
CC1=C(C2=CC(C(=O)[O-])=CC=C2CO)SC(S(N)(=O)=O)=C1	REAL300012109618	0	33	-1.0	-53.16	307.87	0.65	-52.51
CC1=CC2=C(C=C1C1=CC(C(=O)[O-])=CC=C1CO)NC(=O)C(C)O2	REAL300012109619	0	40	-1.0	-52.85	337.04	4.66	-48.19
CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C(=O)OC(C)(C)C	REAL300012109620	0	46	-1.0	-55.45	367.80	9.21	-46.24
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)NCC(O)CO)N=C2)=C1	REAL300012109621	0	42	-1.0	-55.46	361.22	-2.32	-57.78
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C(=C2)N=CN3C2CC2)=C1	REAL300012109622	0	38	-1.0	-61.58	319.72	8.68	-52.90
CC1=NC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2N1C(C)C	REAL300012109623	0	43	-1.0	-62.72	344.72	8.30	-54.42
COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CN=CC=C12	REAL300012109624	0	37	-1.0	-52.97	308.43	5.47	-47.50
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(OC3=CN=CC=N3)=C2)=C1	REAL300012109625	0	37	-1.0	-58.12	323.38	4.46	-53.66
CCOC(=O)C1COC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C21	REAL300012109626	0	42	-1.0	-57.30	354.58	7.37	-49.93
COC1=CC=CC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CN=C21	REAL300012109627	0	37	-1.0	-54.25	312.63	5.68	-48.57
CC1=CC=C(C(=O)C2=CN=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)C=C1	REAL300012109628	0	42	-1.0	-56.31	355.23	7.97	-48.34
COC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1CCCO	REAL300012109629	0	42	-1.0	-56.73	346.18	4.19	-52.54
CC1=CC=C(C(O)C2=CN=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)C=C1	REAL300012109630	0	44	-1.0	-53.85	366.16	6.23	-47.62
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(N3CCCNC3=O)=C2)=C1	REAL300012109631	0	41	-1.0	-60.85	339.19	5.73	-55.12
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(N3CCCCC3)=C2)=C1	REAL300012109632	0	43	-1.0	-55.32	335.09	7.24	-48.08
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(N3CCOCC3)=C2)=C1	REAL300012109633	0	41	-1.0	-55.25	326.15	4.79	-50.46
COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N1CCCC1	REAL300012109634	0	44	-1.0	-54.50	345.39	5.83	-48.67
CC1=CC2=C(CCNC2=O)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109635	0	39	-1.0	-54.69	318.56	4.82	-49.87
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3=CCCCC3)C=C2)=C1	REAL300012109636	0	42	-1.0	-52.61	339.85	9.87	-42.74
CN1C2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2N=C1CO	REAL300012109637	0	38	-1.0	-59.03	321.28	3.65	-55.38
C[C@H](O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC2=C1OCC2	REAL300012109638	0	40	-1.0	-57.68	330.29	4.03	-53.65
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C=CN(C(F)F)C3=C2)=C1	REAL300012109639	0	35	-1.0	-56.49	305.33	7.71	-48.78
COC(=O)C1CC(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109640	0	44	-1.0	-56.05	362.77	9.23	-46.82
CC1=CC(NC(=O)OC(C)(C)C)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109641	0	48	-1.0	-53.11	385.33	6.89	-46.22
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3=NC(=O)NO3)C=C2)=C1	REAL300012109642	0	34	-1.0	-59.57	302.31	1.57	-58.00
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(N3CCC(O)C3=O)=C2)=C1	REAL300012109643	0	40	-1.0	-69.48	330.58	4.00	-65.48
COC(=O)C1=NC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2C=C1	REAL300012109644	0	39	-1.0	-53.84	338.90	6.97	-46.87
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
COC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1NC(=O)OC(C)(C)C	REAL300012109646	0	49	-1.0	-52.39	391.84	5.62	-46.77
CC1=NC(C2CC2)=NC=C1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109647	0	46	-1.0	-54.28	382.37	9.77	-44.51
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC3CC(=O)N3)C=C2)=C1	REAL300012109648	0	37	-1.0	-58.70	316.84	1.46	-57.24
O=C([O-])C1=CC=C(CO)C(C2=CC=C3OC(CC4=CC=CC=C4)=CC3=C2)=C1	REAL300012109649	0	44	-1.0	-55.75	372.81	10.93	-44.82
CC(C)(C)OC(=O)NC1=CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2S1	REAL300012109650	0	48	-1.0	-59.78	400.97	7.71	-52.07
O=CC1=CC2=C(OCCCO2)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109651	0	39	-1.0	-52.09	328.17	5.89	-46.20
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
O=C([O-])C1=CC=C(CO)C(C2=CC=CC=C2C2NCCNC2=O)=C1	REAL300012109654	0	41	-1.0	-67.36	331.19	2.43	-64.93
O=C([O-])C1=CC=C(CO)C(C2=CC=C(S(=O)(=O)F)C=C2)=C1	REAL300012109655	0	31	-1.0	-55.31	288.70	3.06	-52.25
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C(=C2)OCCCC3=O)=C1	REAL300012109656	0	38	-1.0	-54.46	316.95	6.32	-48.14
NC1=CC2=C(C=C1C1=CC(C(=O)[O-])=CC=C1CO)OCCO2	REAL300012109657	0	36	-1.0	-55.00	298.83	3.27	-51.73
NC1=CC(C(F)(F)F)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109658	0	33	-1.0	-49.75	293.29	5.13	-44.62
NC1=CC=C(OC(F)(F)F)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109659	0	34	-1.0	-51.70	300.35	3.89	-47.81
O=C([O-])C1=CC=C(CO)C(C2=CC3=C(C=CC=C3)C3=C2C=CC=C3)=C1	REAL300012109660	0	40	-1.0	-55.46	328.50	10.14	-45.32
NC1=CC=C(C(F)(F)F)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109661	0	33	-1.0	-53.14	293.38	5.12	-48.02
NC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC(C(F)(F)F)=C1	REAL300012109662	0	33	-1.0	-54.40	295.94	4.84	-49.56
NC1=CC=C(OC(F)(F)F)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109663	0	34	-1.0	-52.65	303.19	3.93	-48.72
NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C(F)(F)F	REAL300012109664	0	33	-1.0	-55.60	291.40	5.00	-50.60
NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1OC(F)(F)F	REAL300012109665	0	34	-1.0	-56.71	302.00	3.75	-52.96
CC(C)OC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109666	0	40	-1.0	-53.62	325.32	4.82	-48.80
COC1=CC(N)=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1OC	REAL300012109667	0	38	-1.0	-54.46	312.93	3.34	-51.12
CCOC1=CC(N)=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1OCC	REAL300012109668	0	44	-1.0	-54.38	356.65	5.18	-49.20
CS(=O)(=O)C1=CC=C(N)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109669	0	36	-1.0	-63.87	314.94	1.67	-62.20
NC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1N1C=CC=N1	REAL300012109670	0	37	-1.0	-56.92	310.33	5.62	-51.30
NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1S(=O)(=O)N1CCOCC1	REAL300012109671	0	46	-1.0	-57.90	375.21	1.78	-56.12
COC1=CC(OC)=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109672	0	38	-1.0	-55.91	315.05	2.87	-53.04
O=C([O-])C1=CC=C(CO)C(C2=CN=C(NC3=CC=CC(C(F)(F)F)=C3)N=C2)=C1	REAL300012109673	0	41	-1.0	-51.29	363.02	9.43	-41.86
O=C([O-])C1=CC=C(CO)C(C2=CN=C(NC3=CC=CC(F)=C3)N=C2)=C1	REAL300012109674	0	38	-1.0	-52.49	330.66	8.51	-43.98
COC1=CC=CC(OC2=NC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)=C1	REAL300012109675	0	41	-1.0	-55.00	353.26	3.54	-51.46
CC1=NN=C(C2=CN=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)O1	REAL300012109676	0	35	-1.0	-58.63	310.19	0.79	-57.84
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC(N)=C1NC(=O)OC(C)(C)C	REAL300012109677	0	50	-1.0	-56.00	394.20	5.18	-50.82
NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C1=NC(C2CC2)=NO1	REAL300012109678	0	42	-1.0	-59.41	355.36	5.82	-53.59
O=C([O-])C1=CC=C(CO)C(C2=CN=C(OC3=CC=C(F)C=C3F)N=C2)=C1	REAL300012109679	0	37	-1.0	-51.82	336.96	4.31	-47.51
O=C([O-])C1=CC=C(CO)C(C2=CN=C(OC3=CC=C(Cl)C=C3Cl)N=C2)=C1	REAL300012109680	0	37	-1.0	-51.09	356.90	5.19	-45.90
O=C([O-])C1=CC=C(CO)C(C2=CN=C(OC3=CC=CC(C(F)(F)F)=C3)N=C2)=C1	REAL300012109681	0	40	-1.0	-52.02	362.50	5.24	-46.78
CNC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1N	REAL300012109682	0	37	-1.0	-53.76	308.85	2.45	-51.31
CCOC(=O)CC1=CSC(C2=CC(C(=O)[O-])=CC=C2CO)=N1	REAL300012109683	0	36	-1.0	-65.15	322.19	5.48	-59.67
CC(C)(C)OC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C(N)=C1	REAL300012109684	0	45	-1.0	-51.61	363.89	6.83	-44.78
NC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1OC1=CC=C(Cl)C=C1	REAL300012109685	0	41	-1.0	-52.23	362.01	7.32	-44.91
CCOCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109686	0	44	-1.0	-56.27	362.87	4.42	-51.85
CN1N=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1C(F)(F)F	REAL300012109687	0	31	-1.0	-52.95	284.30	4.61	-48.34
NC1=CC2=C(C=C1C1=CC(C(=O)[O-])=CC=C1CO)NC(=O)CO2	REAL300012109688	0	36	-1.0	-54.39	305.02	1.35	-53.04
NC1=CC(N2CCOCC2)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109689	0	43	-1.0	-53.44	338.19	2.94	-50.50
NC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1Cl	REAL300012109690	0	32	-1.0	-53.41	289.08	3.27	-50.14
CN1CCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2N)CC1=O	REAL300012109691	0	46	-1.0	-55.98	358.56	3.18	-52.80
CC(C)OC1=CC(N)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109692	0	40	-1.0	-53.59	326.50	4.69	-48.90
CS(=O)(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1N	REAL300012109693	0	36	-1.0	-64.76	310.50	1.75	-63.01
CC1=C(N)C2=CC=CC=C2C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109694	0	39	-1.0	-56.49	314.10	6.72	-49.77
NC1=CC(C(=O)N2CCCC2)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109695	0	44	-1.0	-67.98	353.21	4.85	-63.13
N#CC1=C(N)NC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C21	REAL300012109696	0	35	-1.0	-55.86	309.46	5.30	-50.56
O=C([O-])C1=CC=C(CO)C(C2=CN(C3=NC=C(F)C=N3)N=C2)=C1	REAL300012109697	0	33	-1.0	-55.45	301.41	6.97	-48.48
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3CC(=O)NC(=O)N3)C=C2)=C1	REAL300012109698	0	40	-1.0	-60.62	333.49	3.07	-57.55
O=C([O-])C1=CC=C(CO)C(C2=CSC3=CC=CC(O)=C23)=C1	REAL300012109699	0	32	-1.0	-51.95	286.70	4.69	-47.26
CCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C(OC)=C1	REAL300012109700	0	42	-1.0	-54.05	344.40	6.60	-47.45
N#CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC(N2CCCC2)=C1	REAL300012109701	0	41	-1.0	-51.72	340.73	6.85	-44.87
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
O=C([O-])C1=CC=C(CO)C(C2=CC3=C(OCC(=O)N3)C(C(F)(F)F)=C2)=C1	REAL300012109703	0	37	-1.0	-53.68	330.43	4.27	-49.41
O=C([O-])C1=CC=C(CO)C(C2=CC3=C(OCCN3)C(C(F)(F)F)=C2)=C1	REAL300012109704	0	38	-1.0	-52.42	328.33	5.13	-47.29
CC(C)(C)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1O	REAL300012109705	0	41	-1.0	-54.68	322.81	5.89	-48.79
CC(C)(C)OC(=O)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1F	REAL300012109706	0	45	-1.0	-53.14	368.97	6.31	-46.83
O=C([O-])C1=CC=C(CO)C(C2=CC3=NC(C(F)(F)F)=CN3C=C2)=C1	REAL300012109707	0	34	-1.0	-57.67	314.67	7.64	-50.03
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OCC3=CC=CC(Cl)=C3)N=C2)=C1	REAL300012109708	0	41	-1.0	-52.00	367.75	7.13	-44.87
O=C([O-])C1=CC=C(CO)C(C2=COC3=CC(Cl)=CC=C32)=C1	REAL300012109709	0	31	-1.0	-49.86	288.65	6.89	-42.97
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)NC3CCOCC3)N=C2)=C1	REAL300012109710	0	45	-1.0	-52.74	370.58	3.63	-49.11
O=C([O-])C1=CC=C(CO)C(C2=CC=C(CC(=O)C3CCC3)C=C2)=C1	REAL300012109711	0	43	-1.0	-57.33	355.49	9.41	-47.92
CNC1=NC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2S1	REAL300012109712	0	35	-1.0	-59.03	310.54	5.36	-53.67
CC(C)S(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109713	0	40	-1.0	-55.67	341.91	5.00	-50.67
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COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=NC=CC=C12	REAL300012109715	0	37	-1.0	-57.59	311.78	6.27	-51.32
CONC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109716	0	35	-1.0	-54.72	308.91	3.47	-51.25
CC(C)SC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109717	0	38	-1.0	-52.62	320.04	8.37	-44.25
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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
CC1=C(C2=NC3=CC(C4=CC(C(=O)[O-])=CC=C4CO)=CNC3=N2)SC=N1	REAL300012109722	0	39	-1.0	-63.41	351.06	6.02	-57.39
CN1C=C(C2=CC(C(=O)[O-])=CC=C2CO)C(C(F)(F)F)=N1	REAL300012109723	0	31	-1.0	-58.14	289.49	4.79	-53.35
CS(=O)(=O)C1=NC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CNC2=N1	REAL300012109724	0	36	-1.0	-69.05	330.97	1.32	-67.73
CN1N=C(C(F)(F)F)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109725	0	31	-1.0	-47.13	284.61	4.45	-42.68
CC1=CC=C(NC2=NC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C=C1	REAL300012109726	0	41	-1.0	-52.04	345.71	9.11	-42.93
CC1=NN=C(C2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2C)O1	REAL300012109727	0	39	-1.0	-57.88	330.43	3.86	-54.02
O=C([O-])C1=CC=C(CO)C(C2=CN=C3NC=C(C4CC4)C3=C2)=C1	REAL300012109728	0	38	-1.0	-55.51	319.84	7.36	-48.15
O=C([O-])C1=CC=C(CO)C(C2=CNC3=NC=C(C4CC4)C3=C2)=C1	REAL300012109728	1	38	-1.0	-56.22	326.44	7.67	-48.55
CN1C(=O)CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2C1=O	REAL300012109729	0	38	-1.0	-64.08	322.00	5.89	-58.19
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
CC1=NN(CCO)C2=NC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C12	REAL300012109731	0	40	-1.0	-53.07	341.75	3.18	-49.89
CCN1C(C)=NC2=CN=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C21	REAL300012109732	0	39	-1.0	-53.59	318.70	5.96	-47.63
CC(C)(C)C1=NC(C2=CC(C(=O)[O-])=CC=C2CO)=C2C(N)=NC=CN12	REAL300012109733	0	44	-1.0	-53.21	352.21	5.85	-47.36
CC1=CC=CC=C1N1C=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109734	0	38	-1.0	-53.69	317.90	8.10	-45.59
O=C([O-])C1=CC=C(CO)C(C2=NC=CC=C2N2CCCCC2)=C1	REAL300012109735	0	42	-1.0	-57.19	332.83	6.94	-50.25
O=C([O-])C1=CC=C(CO)C(C2=CN=C(N3CCNC(=O)CC3)N=C2)=C1	REAL300012109736	0	42	-1.0	-54.20	335.62	2.82	-51.38
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
O=C([O-])C1=CC=C(CO)C(C2=NC(C3OCCO3)=CS2)=C1	REAL300012109738	0	33	-1.0	-60.05	293.15	2.65	-57.40
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CN=C1N1C=CC=N1	REAL300012109739	0	37	-1.0	-52.44	314.29	7.27	-45.17
O=C([O-])C1=CC=C(CO)C(C2=CC=C3OCCNC(=O)C3=C2)=C1	REAL300012109740	0	37	-1.0	-65.55	310.49	3.19	-62.36
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1C(=O)OC(C)(C)C	REAL300012109741	0	46	-1.0	-52.80	367.76	9.20	-43.60
CC(C)(C)OC(=O)NCC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CS1	REAL300012109742	0	45	-1.0	-54.79	381.15	5.58	-49.21
COC1=CC=CC(C2=NC=C(C3=CC(C(=O)[O-])=CC=C3CO)O2)=C1	REAL300012109743	0	38	-1.0	-52.34	332.27	4.17	-48.17
CC1(C)C(=O)NC1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109744	0	42	-1.0	-55.92	344.84	5.32	-50.60
CC1=COC(C2=CC=C(C)C(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=N1	REAL300012109745	0	40	-1.0	-54.61	343.67	5.73	-48.88
CC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)C(F)F	REAL300012109746	0	37	-1.0	-54.30	314.31	8.11	-46.19
O=C([O-])C1=CC=C(CO)C(C2=CC=CC3=C2OC(F)(F)O3)=C1	REAL300012109747	0	31	-1.0	-52.66	283.40	5.22	-47.44
CC1=NN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=NC2=C1S(N)(=O)=O	REAL300012109748	0	38	-1.0	-57.72	341.78	0.63	-57.09
O=CC1=CC2=C(OCO2)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109749	0	33	-1.0	-54.41	293.01	4.53	-49.88
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(OC3CCCCC3)=C2)=C1	REAL300012109750	0	45	-1.0	-56.32	353.03	8.72	-47.60
CS(C)(=O)=NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109751	0	38	-1.0	-72.28	323.13	4.37	-67.91
CS(C)(=O)=NC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109752	0	38	-1.0	-69.13	322.64	4.29	-64.84
CC1=NC=CN1C1=CN=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109753	0	37	-1.0	-53.47	316.96	6.56	-46.91
CC1=CN(C2=CN=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)C=N1	REAL300012109754	0	37	-1.0	-54.18	315.19	7.13	-47.05
COCCN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109755	0	42	-1.0	-52.88	344.00	5.90	-46.98
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
COCCNC1=CN=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109756	0	39	-1.0	-53.62	327.26	2.81	-50.81
[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
CC1OC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2NC1=O	REAL300012109758	0	37	-1.0	-55.45	313.14	3.88	-51.57
CC1(C)OC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2NC1=O	REAL300012109759	0	40	-1.0	-55.24	332.57	4.53	-50.71
CCOC(=O)C1=C2C=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)N2N=C1	REAL300012109760	0	40	-1.0	-59.43	350.35	7.28	-52.15
CC(C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1)S(C)(=O)=O	REAL300012109761	0	40	-1.0	-61.37	338.38	4.76	-56.61
CN1C=C(C(=O)OC(C)(C)C)N=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109762	0	43	-1.0	-50.62	356.31	7.15	-43.47
O=C([O-])C1=CC=C(CO)C(C2=NC=CC=C2N2CCCCC2=O)=C1	REAL300012109763	0	41	-1.0	-63.24	335.73	6.64	-56.60
CC(C)(C)OC(=O)C1CCNC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C21	REAL300012109764	0	52	-1.0	-62.36	404.77	8.45	-53.91
N#CC1=C(N)N(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)N=C1	REAL300012109765	0	38	-1.0	-56.05	334.04	6.56	-49.49
NC1=NC=C(C2=CC(C(=O)[O-])=CC=C2CO)C(C(F)(F)F)=N1	REAL300012109766	0	31	-1.0	-53.57	286.13	4.35	-49.22
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(C3=CSC=N3)=C2)=C1	REAL300012109767	0	34	-1.0	-61.45	304.69	6.68	-54.77
O=C([O-])C1=CC=C(CO)C(C2=CC=C3CC4(COC(=O)N4)CCC3=C2)=C1	REAL300012109768	0	44	-1.0	-63.52	354.57	5.76	-57.76
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C(=C2)C=CN3C(F)F)=C1	REAL300012109769	0	35	-1.0	-57.00	305.29	7.71	-49.29
COC(=O)C=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)O1	REAL300012109770	0	35	-1.0	-50.77	315.96	6.46	-44.31
CN1N=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1CNC(=O)OC(C)(C)C	REAL300012109771	0	48	-1.0	-56.41	390.55	3.87	-52.54
COC(C)(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109772	0	41	-1.0	-55.03	326.04	6.74	-48.29
O=C([O-])C1=CC=C(CO)C(C2=CC=NC(N3CCOCC3)=C2)=C1	REAL300012109773	0	40	-1.0	-53.43	324.17	4.22	-49.21
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=C(C(F)(F)F)C=C2OC(F)F)=C1	REAL300012109774	0	35	-1.0	-51.15	320.40	6.85	-44.30
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3NC(=O)CC3=O)C=C2)=C1	REAL300012109775	0	38	-1.0	-57.31	328.14	4.54	-52.77
O=C([O-])C1=CC=C(CO)C(C2=CSC(OC3CCOC3)=N2)=C1	REAL300012109776	0	36	-1.0	-51.24	312.82	2.67	-48.57
CCOC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1OC	REAL300012109777	0	41	-1.0	-51.75	349.84	6.17	-45.58
CCOC1=C(OC)C=C(C=O)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109778	0	41	-1.0	-60.45	349.77	6.19	-54.26
CCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C=O	REAL300012109779	0	40	-1.0	-54.96	335.96	8.01	-46.95
COC1=CC(C=O)=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1OC	REAL300012109780	0	38	-1.0	-61.58	317.18	4.89	-56.69
O=CC1=CC2=C(C=C1C1=CC(C(=O)[O-])=CC=C1CO)OCO2	REAL300012109781	0	33	-1.0	-60.59	284.77	4.31	-56.28
O=CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1OC(F)F	REAL300012109782	0	34	-1.0	-54.14	302.36	6.57	-47.57
C#CCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C=O	REAL300012109783	0	36	-1.0	-62.56	321.25	6.55	-56.01
O=CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1OCC1=CC=CC=N1	REAL300012109784	0	43	-1.0	-62.25	368.20	7.35	-54.90
O=C([O-])C1=CC=C(CO)C(C2=CC=C3CCC4=C3C2=CC=C4)=C1	REAL300012109785	0	38	-1.0	-54.97	309.39	9.15	-45.82
COC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1OC	REAL300012109786	0	38	-1.0	-60.24	327.92	5.25	-54.99
O=CC1=CC2=C(OCCO2)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109787	0	36	-1.0	-54.81	309.66	5.10	-49.71
CCOC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1OC(F)F	REAL300012109788	0	41	-1.0	-55.07	356.77	6.35	-48.72
COC1=CC(C=O)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1OC(F)F	REAL300012109789	0	38	-1.0	-63.68	334.91	5.44	-58.24
CCOCCOC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C=O	REAL300012109790	0	44	-1.0	-58.39	369.94	7.41	-50.98
O=CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC(C(F)(F)F)=C1	REAL300012109791	0	33	-1.0	-55.20	304.41	6.70	-48.50
O=CC1=CC(C(F)(F)F)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109792	0	33	-1.0	-57.45	297.69	6.64	-50.81
O=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C(F)(F)F	REAL300012109793	0	33	-1.0	-62.06	295.32	6.72	-55.34
O=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CC=CN=C12	REAL300012109794	0	35	-1.0	-53.02	302.58	5.99	-47.03
O=CC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1OC(F)F	REAL300012109795	0	34	-1.0	-54.67	303.19	5.57	-49.10
NC1=CC(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=NC=N1	REAL300012109796	0	38	-1.0	-62.71	324.05	6.42	-56.29
CSC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=C1C=O	REAL300012109797	0	34	-1.0	-50.71	301.67	6.56	-44.15
O=C([O-])C1=CC=C(CO)C(C2=CC=CC(N3C=NC4=CC=CC=C43)=N2)=C1	REAL300012109798	0	40	-1.0	-52.29	339.60	10.36	-41.93
O=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N1CCOCC1	REAL300012109799	0	43	-1.0	-53.95	351.59	5.15	-48.80
O=CC1=CC=C(OC(F)(F)F)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109800	0	34	-1.0	-51.39	311.23	5.80	-45.59
NC1=CC(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)=NC=N1	REAL300012109801	0	38	-1.0	-57.33	323.96	6.42	-50.91
COC1=NC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CC=CC=C21	REAL300012109802	0	37	-1.0	-53.57	311.35	4.80	-48.77
COC1=CC(OC)=C(C=O)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109803	0	38	-1.0	-54.13	318.18	5.45	-48.68
O=C([O-])C1=CC=C(CO)C(C2=CSC3=C2C=CNC3=O)=C1	REAL300012109804	0	31	-1.0	-56.50	284.73	4.24	-52.26
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC(C=O)=C1OC(F)F	REAL300012109805	0	37	-1.0	-55.93	318.92	7.16	-48.77
COCC1=CC(C(=O)OC)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109806	0	41	-1.0	-53.18	351.97	6.35	-46.83
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CC1=C(C(F)(F)F)C(C2=CC(C(=O)[O-])=CC=C2CO)=NN1	REAL300012109808	0	31	-1.0	-56.35	277.83	3.88	-52.47
O=C([O-])C1=CC=C(CO)C(C2=CC3=C(O)C=CC=C3S2)=C1	REAL300012109809	0	32	-1.0	-54.99	291.67	4.73	-50.26
CCOC(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CN2N=CN=C12	REAL300012109810	0	39	-1.0	-53.61	345.52	8.27	-45.34
COC(=O)C1=CN2C=CN=C2C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109811	0	37	-1.0	-60.45	328.49	7.38	-53.07
CC(C)OC1=CC(N)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109812	0	40	-1.0	-57.16	326.41	4.99	-52.17
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
CCN1C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2N=C1CN	REAL300012109814	1	42	-1.0	-63.88	343.73	4.93	-58.95
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3=CC=C(C(F)(F)F)C=C3)N=C2)=C1	REAL300012109815	0	41	-1.0	-54.17	366.50	8.62	-45.55
NCC(F)(F)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109816	0	36	-1.0	-53.12	310.32	4.49	-48.63
[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)N=C2)=C1	REAL300012109817	0	43	-1.0	-55.92	360.34	1.54	-54.38
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
CC(C)(C)OC(=O)NC1CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2C1	REAL300012109818	0	52	-1.0	-55.15	413.12	7.71	-47.44
[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
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3=CC=CC(F)=C3F)N=C2)=C1	REAL300012109821	0	38	-1.0	-55.45	339.52	7.71	-47.74
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
COC1=CC=C(CN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C=C1	REAL300012109823	0	42	-1.0	-54.65	357.26	6.93	-47.72
CCS(=O)(=O)CCN1C=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109824	0	40	-1.0	-60.08	352.95	3.04	-57.04
CN1N=CC2=C(N3C=C(C4=CC(C(=O)[O-])=CC=C4CO)C=N3)N=CN=C21	REAL300012109825	0	39	-1.0	-55.97	342.18	7.16	-48.81
O=C([O-])C1=CC=C(CO)C(C2=CC=C(N3CCSCC3)N=C2)=C1	REAL300012109826	0	40	-1.0	-51.32	332.23	6.51	-44.81
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=CC(C3NCCNC3=O)=C2)=C1	REAL300012109827	0	41	-1.0	-61.45	335.30	2.34	-59.11
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3NCCNC3=O)C=C2)=C1	REAL300012109828	0	41	-1.0	-58.71	335.28	2.32	-56.39
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(C3NCCC4=C3NC=N4)C=C2)=C1	REAL300012109829	1	44	-1.0	-55.59	356.81	5.98	-49.61
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCC3CCOCC3)N=C2)=C1	REAL300012109830	0	46	-1.0	-53.33	366.61	5.58	-47.75
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=N2)CC1	REAL300012109831	0	46	-1.0	-58.58	368.75	3.27	-55.31
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=N2)C1	REAL300012109832	0	46	-1.0	-59.08	368.75	3.23	-55.85
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=N1	REAL300012109833	0	41	-1.0	-52.35	328.90	7.21	-45.14
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=N2)CC1	REAL300012109835	0	48	-1.0	-55.22	387.56	7.24	-47.98
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
CCOC(=O)C1CCCN(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C1	REAL300012109836	0	51	-1.0	-55.12	409.46	8.13	-46.99
COC(=O)C1=CN=C2NC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C12	REAL300012109837	0	37	-1.0	-60.71	327.47	6.05	-54.66
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=N1	REAL300012109839	0	45	-1.0	-53.64	370.19	5.21	-48.43
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
COC(=O)CN(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109841	0	41	-1.0	-56.22	347.06	7.07	-49.15
[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+]C1CC[NH+](CC2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)CC1	REAL300012109843	0	50	1.0	-139.86	381.04	6.98	-132.88
[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+]C1CC[NH+](CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CC1	REAL300012109844	0	50	1.0	-144.10	381.02	6.98	-137.12
[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
CC(C)(C)C1=CC=C(O)C(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109846	0	41	-1.0	-52.31	329.31	5.75	-46.56
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCC3CCCO3)N=C2)=C1	REAL300012109847	0	43	-1.0	-53.27	350.57	4.89	-48.38
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)N=C2)=C1	REAL300012109848	0	44	-1.0	-55.11	369.10	6.60	-48.51
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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCC3=CC=CC=N3)N=C2)=C1	REAL300012109849	0	41	-1.0	-55.42	348.37	5.77	-49.65
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)N=C2)=C1	REAL300012109852	0	45	-1.0	-58.00	376.90	7.95	-50.05
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=N1	REAL300012109853	0	42	-1.0	-53.21	348.69	4.43	-48.78
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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3=CC=NC=C3)C=N2)=C1	REAL300012109856	0	36	-1.0	-52.56	303.25	6.64	-45.92
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
CC(C)(C)OC(=O)NC1=CSC(C2=CC(C(=O)[O-])=CC=C2CO)=N1	REAL300012109858	0	41	-1.0	-67.89	348.07	4.65	-63.24
O=C([O-])C1=CC=C(CO)C(C2=CC=C3CCS(=O)(=O)C3=C2)=C1	REAL300012109859	0	35	-1.0	-70.64	306.73	3.84	-66.80
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
O=C([O-])C1=CC=C(CO)C(C2=CN(CCC(F)(F)F)N=C2)=C1	REAL300012109861	0	34	-1.0	-52.31	307.49	5.77	-46.54
CC(C)(C)OC(=O)NC1CCC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2C1	REAL300012109862	0	55	-1.0	-55.76	430.53	8.27	-47.49
NC1=CC=NN1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109863	0	36	-1.0	-53.15	310.07	5.61	-47.54
CC1=CN=C(C)C(N2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)=N1	REAL300012109864	0	39	-1.0	-56.39	332.60	6.06	-50.33
[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
[NH3+]CC1CCC[N@@H+]1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109865	1	50	1.0	-158.90	379.16	7.18	-151.72
[NH3+]CC1CCC[N@H+]1CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109865	1	50	1.0	-161.52	375.90	6.54	-154.98
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
CC(C)N1CCOC(CN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C1	REAL300012109866	1	50	-1.0	-55.44	393.70	4.44	-51.00
CN(C)C1=NC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1Cl	REAL300012109867	0	35	-1.0	-49.78	310.25	5.14	-44.64
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=CC(C3COCCN3)=C2)=C1	REAL300012109869	1	41	-1.0	-56.56	330.37	4.01	-52.55
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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3COCCN3)C=C2)=C1	REAL300012109870	1	41	-1.0	-53.71	330.33	4.01	-49.70
[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
CC1=CC(C(F)(F)F)=CC=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109875	0	34	-1.0	-49.66	305.05	7.67	-41.99
NC1=C2N=CN(CCCN3C=C(C4=CC(C(=O)[O-])=CC=C4CO)C=N3)C2=NC=N1	REAL300012109876	0	47	-1.0	-62.42	402.85	7.76	-54.66
COCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1C#N	REAL300012109877	0	41	-1.0	-59.55	350.97	5.06	-54.49
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
O=C([O-])C1=CC=C(CO)C(C2=CN=CC(NCC3=NC=CN3)=C2)=C1	REAL300012109879	0	39	-1.0	-55.87	333.04	3.44	-52.43
[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
NCC1=NOC(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=N1	REAL300012109884	0	38	-1.0	-57.65	330.50	2.19	-55.46
[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
NCC1=NC(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)=NO1	REAL300012109885	0	38	-1.0	-61.59	330.38	2.28	-59.31
[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
CNCC1=CN(C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2)N=N1	REAL300012109886	1	42	-1.0	-66.49	354.43	4.25	-62.24
O=C([O-])C1=CC=C(CO)C(C2=CNC3=NC=C(C(=O)C4CC4)C3=C2)=C1	REAL300012109887	0	40	-1.0	-65.06	346.00	7.41	-57.65
O=C([O-])C1=CC=C(CO)C(C2=CC=C(NCCCCO)N=C2)=C1	REAL300012109888	0	42	-1.0	-54.45	347.93	2.79	-51.66
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(N[C@H]3CCCC[C@@H]3O)N=C2)=C1	REAL300012109890	0	46	-1.0	-53.70	365.07	3.87	-49.83
CC[C@H](CO)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109891	0	42	-1.0	-53.17	343.60	2.93	-50.24
C[C@@H](CO)NC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109892	0	39	-1.0	-54.18	322.16	2.09	-52.09
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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(S(=O)(=O)CCl)C=C2)=C1	REAL300012109895	0	34	-1.0	-55.98	319.60	4.20	-51.78
CC1=CC=C(C2=NN=CN2C)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109896	0	40	-1.0	-68.72	330.84	8.98	-59.74
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
CCOC(=O)CC1=C(C)SC(C2=CC(C(=O)[O-])=CC=C2CO)=N1	REAL300012109898	0	39	-1.0	-61.22	342.14	5.99	-55.23
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
CC(C)(C)OC(=O)N1CCC(=CC2=CC(C(=O)[O-])=CC=C2CO)CC1	REAL300012109903	0	49	-1.0	-56.81	380.00	7.58	-49.23
O=C([O-])C1=CC=C(CO)C(C2=CC=C(S(=O)(=O)N3CCNCC3)C=C2)=C1	REAL300012109904	0	45	-1.0	-54.93	374.03	2.27	-52.66
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)N3CCNCC3)=C2)=C1	REAL300012109905	0	45	-1.0	-61.92	374.02	2.27	-59.65
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(C3=CC=C(O)C=C3)C=C2)=C1	REAL300012109907	0	39	-1.0	-55.34	327.26	6.53	-48.81
NC1=NC(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)=CS1	REAL300012109908	0	36	-1.0	-56.85	320.14	5.76	-51.09
NC1=CC=C(S(N)(=O)=O)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109909	0	35	-1.0	-61.72	308.47	-0.92	-62.64
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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C(=O)N3CCNCC3)C=C2)=C1	REAL300012109920	1	44	-1.0	-58.65	351.20	4.12	-54.53
NC1=CC=CC(C(=O)NC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)=C1	REAL300012109921	0	43	-1.0	-59.40	365.38	5.48	-53.92
[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
COC1=CC(CO)=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1O	REAL300012109925	0	37	-1.0	-55.61	315.17	0.65	-54.96
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
CN(C)C(=O)CCN1C=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109927	0	41	-1.0	-55.67	344.86	4.87	-50.80
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
NC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CN=C1OCC(F)(F)F	REAL300012109931	0	36	-1.0	-50.80	324.70	2.03	-48.77
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3=NC=CN3C(F)F)N=C2)=C1	REAL300012109932	0	38	-1.0	-54.39	337.09	5.99	-48.40
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3CCOC3)N=C2)=C1	REAL300012109933	0	39	-1.0	-55.19	323.78	4.70	-50.49
CCOCCCNC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109934	0	45	-1.0	-53.11	370.54	5.39	-47.72
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
O=C([O-])C1=CC=C(CO)C(C2=CN(CCC3=CC=CC=C3)N=C2)=C1	REAL300012109939	0	41	-1.0	-53.03	349.22	8.41	-44.62
NC1=CC=C(CCN2C=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)C=C1	REAL300012109940	0	43	-1.0	-53.80	364.38	6.29	-47.51
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
O=C([O-])C1=CC=C(CO)C(C2=CN(C3=NC=CS3)N=C2)=C1	REAL300012109942	0	31	-1.0	-55.26	289.58	5.33	-49.93
[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
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3=CC=C(Cl)C=C3)N=C2)=C1	REAL300012109945	0	38	-1.0	-53.49	344.49	8.15	-45.34
O=C([O-])C1=CC=C(CO)C(C2=CN(CC3=CC=CC(C(F)(F)F)=C3)N=C2)=C1	REAL300012109946	0	41	-1.0	-55.95	366.83	8.64	-47.31
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C(=C2)CCC32CC(=O)NC2=O)=C1	REAL300012109947	0	42	-1.0	-59.02	349.59	5.21	-53.81
CCOC(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C(N)=C1	REAL300012109948	0	39	-1.0	-51.60	330.87	5.70	-45.90
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
NC1=CC=CC=C1OC1=CC=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109950	0	41	-1.0	-57.35	345.78	6.82	-50.53
CS(=O)(=O)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1N	REAL300012109951	0	36	-1.0	-59.67	310.50	1.74	-57.93
O=C([O-])C1=CC=C(CO)C(C2=C3C(F)=CC(F)=CN3N=C2)=C1	REAL300012109952	0	31	-1.0	-53.08	280.98	5.78	-47.30
CCOC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CC=CN=C2S1	REAL300012109953	0	39	-1.0	-58.15	354.87	7.17	-50.98
CC1=CC(=O)N(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=N2)[N-]1	REAL300012109954	0	37	-2.0	-99.03	324.62	5.70	-93.33
CCOC(=O)C1=CSC(C2=CC(C(=O)[O-])=CC=C2CO)=C1	REAL300012109955	0	34	-1.0	-57.33	311.22	6.71	-50.62
CC(C)(C)[Si](C)(C)OCC1=CSC(C2=CC(C(=O)[O-])=CC=C2CO)=N1	REAL300012109956	0	49	-1.0	-54.21	404.93	8.60	-45.61
COC(=O)C1=C(N)C2=CC=CC(C3=CC(C(=O)[O-])=CC=C3CO)=C2S1	REAL300012109957	0	39	-1.0	-55.90	342.77	6.11	-49.79
CCOC(=O)C=CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=N1	REAL300012109958	0	40	-1.0	-52.59	348.53	7.23	-45.36
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
CC1=CC(C(F)(F)F)=CN=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109960	0	33	-1.0	-48.33	294.49	6.00	-42.33
CC1=CC=C(C(F)(F)F)C=C1C1=CC(C(=O)[O-])=CC=C1CO	REAL300012109961	0	34	-1.0	-50.83	304.76	7.64	-43.19
CN(C)C(=O)C1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=CC=N1	REAL300012109962	0	37	-1.0	-62.11	310.58	4.96	-57.15
[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
O=C([O-])C1=CC=C(CO)C(C2=CC=NC3=CC=C([N+](=O)[O-])C=C32)=C1	REAL300012109964	0	35	-1.0	-53.17	308.27	6.80	-46.37
[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
N#CC1(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)CCC1	REAL300012109966	0	39	-1.0	-53.15	326.29	8.60	-44.55
[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
CCOC(=O)CC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109968	0	40	-1.0	-59.31	340.95	8.33	-50.98
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3CCOCC3)C=C2)=C1	REAL300012109969	0	42	-1.0	-53.05	334.65	7.34	-45.71
CC(C)(C)OC(=O)N1CC2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2C1	REAL300012109970	0	49	-1.0	-57.45	393.35	8.29	-49.16
O=C([O-])C1=CC=C(CO)C(C2=C3NC4=C(CSCC4)C3=CC=C2)=C1	REAL300012109971	0	40	-1.0	-52.31	339.17	8.38	-43.93
O=C([O-])C1=CC=C(CO)C(C2=CC=C3NC4=C(CSCC4)C3=C2)=C1	REAL300012109972	0	40	-1.0	-59.47	337.70	8.14	-51.33
CC1=CC(C2=CC(C(=O)[O-])=CC=C2CO)=C2OCC(O)C2=C1	REAL300012109973	0	37	-1.0	-59.50	312.25	3.31	-56.19
CC(C)(C)OC(=O)N1CC(O)(C2=CC=C(C3=CC(C(=O)[O-])=CC=C3CO)C=C2)C1	REAL300012109974	0	53	-1.0	-60.24	422.68	5.62	-54.62
CCOC(=O)C1=C(C2=CC(C(=O)[O-])=CC=C2CO)N(CC)N=C1	REAL300012109975	0	40	-1.0	-56.56	348.20	6.09	-50.47
CC(C)(C)OC(=O)N[C@H](CO)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109976	0	52	-1.0	-55.81	416.29	4.12	-51.69
O=C([O-])C1=CC=C(CO)C(C2=CN=C(CN3C(=O)C4=CC=CC=C4C3=O)S2)=C1	REAL300012109977	0	41	-1.0	-58.14	376.64	6.62	-51.52
CC(C)(C)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C(O)=C1	REAL300012109978	0	41	-1.0	-51.34	329.23	5.73	-45.61
CC1(C)CCC2=CC(C3=CC(C(=O)[O-])=CC=C3CO)=CC=C2N1	REAL300012109979	0	43	-1.0	-54.84	337.20	7.07	-47.77
O=C([O-])C1=CC=C(CO)C(C2=CC=C(C3=NC(=O)O[N-]3)C=C2)=C1	REAL300012109980	0	33	-2.0	-93.11	298.82	3.65	-89.46
[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
O=C([O-])C1=CC=C(CO)C(C2=CC=C(OC(F)(F)F)C=C2)=C1	REAL300012109983	0	32	-1.0	-49.74	288.09	5.75	-43.99
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
O=C([O-])C1=CC=C(CO)C(C2=NC=C(C3OCCO3)S2)=C1	REAL300012109985	0	33	-1.0	-51.11	296.25	3.62	-47.49
NC1=NC=NC=C1C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109986	0	38	-1.0	-53.99	323.03	6.56	-47.43
COC1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CC=NC=C12	REAL300012109987	0	37	-1.0	-52.70	308.47	5.58	-47.12
CC(C)(C)OC(=O)N[C@@H](CO)C1=CC=C(C2=CC(C(=O)[O-])=CC=C2CO)C=C1	REAL300012109988	0	52	-1.0	-56.18	416.33	4.12	-52.06
O=C([O-])C1=CC=C(CO)C(C2=NC=C3C=CC(Cl)=CN32)=C1	REAL300012109989	0	31	-1.0	-53.68	287.28	7.15	-46.53
O=C([O-])C1=CC=C(CO)C(C2=CC=C3C(=C2)CCS3(=O)=O)=C1	REAL300012109990	0	35	-1.0	-59.37	306.54	3.83	-55.54
O=C([O-])C1=CC=C(CO)C(C2=CN(CC(F)(F)F)C=N2)=C1	REAL300012109991	0	31	-1.0	-56.18	284.07	7.26	-48.92
O=C([O-])C1=CC=C(CO)C(C2=NC3=C(CS(=O)(=O)CC3)S2)=C1	REAL300012109992	0	34	-1.0	-57.15	310.05	2.56	-54.59
CCOC(=O)C1=C(C)N(C)C(C2=CC(C(=O)[O-])=CC=C2CO)=N1	REAL300012109993	0	40	-1.0	-50.33	339.47	6.44	-43.89
CCC1=NC(C2=CC(C(=O)[O-])=CC=C2CO)=CN1CC1CC1	REAL300012109994	0	41	-1.0	-54.02	337.96	8.78	-45.24
O=C([O-])C1=CC=C(CO)C(C2=NC(C3CCCCCC3)=CS2)=C1	REAL300012109995	0	43	-1.0	-56.82	339.52	7.25	-49.57
[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=CC(C(=O)C3CCOC3)=C2)=C1	REAL300012109997	0	41	-1.0	-66.08	338.09	6.48	-59.60
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
O=C([O-])C1=CC=C(CO)C(C2=CN=C(C3CCCCN3)N=C2)=C1	REAL300012109999	1	41	-1.0	-50.06	332.10	3.59	-46.47
COC1=NC=C(C2=CC(C(=O)[O-])=CC=C2CO)C2=CC=CN=C21	REAL300012110000	0	36	-1.0	-53.82	307.21	2.94	-50.88
CC1=C(Cl)C=CC2=CC=C(NC(CCC#N)C(=O)[O-])N=C12	REAL300013385022	0	34	-1.0	-46.62	309.83	8.74	-37.88
N#CCCC(NC1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300013385023	0	28	-1.0	-41.01	281.63	7.65	-33.36
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=NC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300013385024	1	34	-1.0	-44.29	311.75	7.80	-36.49
N#CCCC(NC1=NC=C(Cl)C=C1Br)C(=O)[O-]	REAL300013385025	0	25	-1.0	-44.80	266.92	6.95	-37.85
N#CCCC(NC1=CC(Br)=CN=C1Br)C(=O)[O-]	REAL300013385026	0	25	-1.0	-41.61	269.21	5.73	-35.88
N#CCCC(NC1=NC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300013385028	0	28	-1.0	-44.55	285.47	7.32	-37.23
CC(C)(C)C1=CC(NC(CCC#N)C(=O)[O-])=NC(C(C)(C)C)=N1	REAL300013385029	0	48	-1.0	-46.94	386.32	9.71	-37.23
N#CCCC(NC1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385030	0	28	-1.0	-44.42	281.47	7.84	-36.58
CC1=CC(NC(CCC#N)C(=O)[O-])=C(Br)C=C1[N+](=O)[O-]	REAL300013385031	0	31	-1.0	-40.90	296.82	8.20	-32.70
CC1=NC2=C(F)C(F)=CC=C2C(NC(CCC#N)C(=O)[O-])=C1	REAL300013385032	0	34	-1.0	-46.79	306.36	7.54	-39.25
CCOC(=O)C1=CC(NC(CCC#N)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300013385033	0	37	-1.0	-47.70	335.94	8.83	-38.87
CS(=O)(=O)C1=CC([N+](=O)[O-])=C(NC(CCC#N)C(=O)[O-])S1	REAL300013385034	0	31	-1.0	-46.97	314.77	3.85	-43.12
N#CCCC(NC1=NC=C(Cl)C=C1Br)C(=O)[O-]	REAL300013385035	0	25	-1.0	-44.80	266.92	6.95	-37.85
CC1=CC(NC(CCC#N)C(=O)[O-])=NC(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300013385036	0	39	-1.0	-45.43	353.83	9.79	-35.64
N#CCCC(NC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385037	0	44	-1.0	-47.99	385.29	4.79	-43.20
N#CCCC(NC1=C2C(=NC=N1)SC1=C2CCC1)C(=O)[O-]	REAL300013385038	0	34	-1.0	-50.58	305.83	8.96	-41.62
N#CCCC(NC1=CC=C(C(=O)NC2CC2)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385039	0	39	-1.0	-49.58	345.48	7.18	-42.40
N#CCCC(NC1=CC=C(S(=O)(=O)C(F)(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385040	0	34	-1.0	-44.17	338.05	5.24	-38.93
N#CCCC(NC1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300013385041	0	32	-1.0	-46.20	315.37	4.38	-41.82
CC1=C(C#N)C2=NC3=CC=CC=C3N2C(NC(CCC#N)C(=O)[O-])=C1	REAL300013385042	0	39	-1.0	-46.87	343.01	10.81	-36.06
N#CCCC(NC1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385043	0	28	-1.0	-44.42	281.47	7.84	-36.58
CCCC1=CC(=O)N2N=C(NC(CCC#N)C(=O)[O-])SC2=N1	REAL300013385044	0	36	-1.0	-48.29	334.55	7.07	-41.22
N#CCCC(NC1=CC=C([N+](=O)[O-])C2=CN=CC=C12)C(=O)[O-]	REAL300013385045	0	33	-1.0	-44.49	297.75	7.43	-37.06
N#CCCC(NC1=NC2=CC=C([N+](=O)[O-])C=C2C=C1)C(=O)[O-]	REAL300013385046	0	33	-1.0	-44.54	303.91	8.16	-36.38
CC1=NN(C2=CC=C(NC(CCC#N)C(=O)[O-])N=N2)C(C)=C1	REAL300013385047	0	37	-1.0	-47.22	326.43	7.76	-39.46
COC(=O)CNC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385048	0	41	-1.0	-49.88	371.48	6.43	-43.45
N#CCCC(NC1=CC2=C(C=C1[N+](=O)[O-])CCC(=O)N2)C(=O)[O-]	REAL300013385049	0	36	-1.0	-50.30	317.68	6.33	-43.97
COC(=O)C1=C(Cl)N=C(NC(CCC#N)C(=O)[O-])S1	REAL300013385050	0	28	-1.0	-48.40	291.13	5.79	-42.61
N#CCCC(NC1=CC=C(C(=O)C2=CC=CC=C2)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385051	0	40	-1.0	-47.58	354.07	10.44	-37.14
CNS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385052	0	36	-1.0	-46.51	333.94	3.33	-43.18
N#CCCC(NC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300013385053	0	43	-1.0	-50.22	370.62	6.42	-43.80
N#CCCC(NC1=C2C(=NC=N1)SC1=C2CCCC1)C(=O)[O-]	REAL300013385054	0	37	-1.0	-50.34	320.87	9.62	-40.72
N#CCCC(NC1=NC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300013385055	0	28	-1.0	-44.55	285.47	7.32	-37.23
CS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385056	0	34	-1.0	-49.36	318.03	4.68	-44.68
N#CCCC(NC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385057	0	31	-1.0	-41.76	296.07	8.16	-33.60
N#CCCC(NC1=CC=C(S(=O)(=O)N2CCCCC2)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385058	0	46	-1.0	-47.61	396.98	7.18	-40.43
N#CCCC(NC1=CC=C([N+](=O)[O-])C(C(F)(F)F)=C1)C(=O)[O-]	REAL300013385059	0	31	-1.0	-42.99	292.99	7.72	-35.27
N#CCCC(NC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385060	0	31	-1.0	-41.76	296.07	8.16	-33.60
CCN(CC)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385061	0	45	-1.0	-48.46	394.35	6.83	-41.63
N#CCCC(NC1=C([N+](=O)[O-])C=C(C(F)(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385062	0	33	-1.0	-45.34	310.36	9.04	-36.30
N#CCCC(NC1=CC=NC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300013385063	0	31	-1.0	-44.64	294.10	7.42	-37.22
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(C(F)(F)F)=NC(C2=CC=NC=C2)=N1)C(=O)[O-]	REAL300013385064	0	36	-1.0	-43.88	339.05	7.73	-36.15
N#CCCC(NC1=NC=NC2=CC=C(I)C=C21)C(=O)[O-]	REAL300013385065	0	30	-1.0	-47.47	298.25	8.86	-38.61
N#CCCC(NC1=NC=NC2=CC=C([N+](=O)[O-])C=C21)C(=O)[O-]	REAL300013385066	0	32	-1.0	-47.02	298.32	8.48	-38.54
N#CCCC(NC1=NC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300013385067	0	31	-1.0	-45.33	296.89	8.14	-37.19
N#CCCC(NC1=NC(C2=CC=CC(OC3=CC=CC=C3)=C2)=NO1)C(=O)[O-]	REAL300013385068	0	42	-1.0	-50.28	377.56	8.57	-41.71
N#CCCC(NC1=NC=CC=C1I)C(=O)[O-]	REAL300013385069	0	25	-1.0	-47.95	256.62	6.97	-40.98
N#CCCC(NC1=CC=C(C(=O)NC2=NN=CS2)C=N1)C(=O)[O-]	REAL300013385070	0	34	-1.0	-56.04	323.35	4.87	-51.17
N#CCCC(NC1=NC2=CC=C([N+](=O)[O-])C=C2C(C#N)=C1)C(=O)[O-]	REAL300013385071	0	34	-1.0	-43.48	323.52	8.46	-35.02
N#CCCC(NC1=CN=CC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300013385072	0	34	-1.0	-46.61	307.18	7.21	-39.40
COC1=CC=CC(C2=NOC(NC(CCC#N)C(=O)[O-])=N2)=C1	REAL300013385073	0	35	-1.0	-50.44	317.55	5.05	-45.39
N#CCCC(NC1=NC2=CC(F)=C(Br)C=C2C=C1)C(=O)[O-]	REAL300013385074	0	31	-1.0	-44.21	301.99	8.15	-36.06
CCCOCCOC(=O)C1=CC=NC(NC(CCC#N)C(=O)[O-])=C1	REAL300013385075	0	44	-1.0	-53.50	383.47	7.95	-45.55
N#CCCC(NC1=NC(C2=CC=CC(Cl)=C2)=NC2=C1CCCC2)C(=O)[O-]	REAL300013385076	0	44	-1.0	-51.51	383.24	11.85	-39.66
COC1=NC(NC(CCC#N)C(=O)[O-])=NC(N2CCCCCC2)=N1	REAL300013385077	0	45	-1.0	-49.60	363.07	7.73	-41.87
COC1=NC(NC(CCC#N)C(=O)[O-])=NC=C1Br	REAL300013385078	0	28	-1.0	-46.48	280.13	5.22	-41.26
N#CCCC(NC1=NN=C(C2=CC(Cl)=CC(Cl)=C2)S1)C(=O)[O-]	REAL300013385079	0	31	-1.0	-48.49	331.28	8.51	-39.98
N#CCCC(NC1=NC(C2=CC(Cl)=CC(Cl)=C2)=NO1)C(=O)[O-]	REAL300013385080	0	31	-1.0	-44.51	322.33	6.73	-37.78
CC(C)(C)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C=N1	REAL300013385081	0	40	-1.0	-55.22	347.81	3.95	-51.27
N#CCCC(NC1=CN=CC(OCC2=CC=CC(Cl)=C2)=N1)C(=O)[O-]	REAL300013385082	0	38	-1.0	-45.80	354.48	6.45	-39.35
N#CCCC(NC1=NC2=C(Br)C=CC=C2C=C1)C(=O)[O-]	REAL300013385083	0	31	-1.0	-48.86	296.08	8.27	-40.59
N#CCCC(NC1=NC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300013385084	0	27	-1.0	-43.18	279.05	7.13	-36.05
COCC1=CC(NC(CCC#N)C(=O)[O-])=NC(C(C)(C)C)=N1	REAL300013385085	0	43	-1.0	-48.86	359.18	6.95	-41.91
CNS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C(F)=C1	REAL300013385086	0	34	-1.0	-49.69	316.78	2.58	-47.11
CC(C)(C)N1N=CC2=C(NC(CCC#N)C(=O)[O-])N=CN=C21	REAL300013385087	0	39	-1.0	-50.29	334.84	8.46	-41.83
N#CCCC(NC1=CC=C([N+](=O)[O-])C(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013385088	0	37	-1.0	-45.61	333.52	9.52	-36.09
N#CCCC(NC1=NC2=C(Cl)C=CC(Cl)=C2C=C1)C(=O)[O-]	REAL300013385089	0	31	-1.0	-45.97	306.10	8.57	-37.40
CC1=CC=C(Cl)C2=CC=C(NC(CCC#N)C(=O)[O-])N=C12	REAL300013385090	0	34	-1.0	-46.81	310.40	8.75	-38.06
CS(=O)(=O)C1=CC([N+](=O)[O-])=C(NC(CCC#N)C(=O)[O-])S1	REAL300013385091	0	31	-1.0	-46.97	314.77	3.85	-43.12
N#CCCC(NC1=NC2=C(Cl)C(Cl)=CC=C2C=C1)C(=O)[O-]	REAL300013385092	0	31	-1.0	-47.87	306.95	8.57	-39.30
N#CCCC(NC1=NC2=C(Cl)C=CC(Br)=C2C=C1)C(=O)[O-]	REAL300013385093	0	31	-1.0	-45.83	310.16	8.65	-37.18
N#CCCC(NC1=NC2=C(Cl)C=C(Br)C=C2C=C1)C(=O)[O-]	REAL300013385094	0	31	-1.0	-45.25	312.94	8.75	-36.50
CC1=NC2=C([N+](=O)[O-])C=CC=C2C(NC(CCC#N)C(=O)[O-])=C1	REAL300013385095	0	36	-1.0	-51.09	320.68	8.42	-42.67
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
N#CCCC(NC1=NC=NC2=CC=CC(I)=C21)C(=O)[O-]	REAL300013385097	0	30	-1.0	-44.21	284.92	9.00	-35.21
N#CCCC(NC1=NC2=CC(Cl)=C(Cl)C=C2N=C1)C(=O)[O-]	REAL300013385098	0	30	-1.0	-42.20	302.47	6.55	-35.65
N#CCCC(NC1=NN2C=C(C3=CC=CN=C3)N=C2S1)C(=O)[O-]	REAL300013385099	0	34	-1.0	-46.87	323.46	7.37	-39.50
COC(=O)C1=CN=C(NC(CCC#N)C(=O)[O-])C=C1C(F)(F)F	REAL300013385100	0	34	-1.0	-46.40	315.01	6.77	-39.63
N#CCCC(NC1=CC=NC2=CC(Br)=CN=C21)C(=O)[O-]	REAL300013385101	0	30	-1.0	-44.98	291.41	5.63	-39.35
N#CCCC(NC1=NN=C(CC2=CC=CC=C2)S1)C(=O)[O-]	REAL300013385102	0	34	-1.0	-51.48	321.42	8.23	-43.25
CC1=C([N+](=O)[O-])C=NC(NC(CCC#N)C(=O)[O-])=C1Br	REAL300013385103	0	30	-1.0	-43.75	294.75	7.65	-36.10
N#CCCC(NC1=NN=C(CC2=CC=C(F)C=C2)S1)C(=O)[O-]	REAL300013385104	0	34	-1.0	-50.99	327.59	8.35	-42.64
N#CCCC(NC1=CC=C([N+](=O)[O-])C(OCC2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013385105	0	41	-1.0	-44.84	369.04	9.28	-35.56
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
CN1CCN(C2=CC(NC(CCC#N)C(=O)[O-])=NC=N2)CC1=O	REAL300013385106	1	40	-1.0	-51.30	337.38	5.62	-45.68
N#CCCC(NC1=NN2C(=NN=C2C2=CSC=C2)C=C1)C(=O)[O-]	REAL300013385107	0	34	-1.0	-54.82	323.76	8.77	-46.05
N#CCCC(NC1=CN=CC(OCC2CCCC2)=N1)C(=O)[O-]	REAL300013385108	0	41	-1.0	-44.44	343.68	5.63	-38.81
N#CCCC(NC1=CN=CC(OC2CCCCC2)=N1)C(=O)[O-]	REAL300013385109	0	41	-1.0	-45.32	340.40	5.72	-39.60
N#CCCC(NC1=NC=C(CN2C=C(Br)C=N2)S1)C(=O)[O-]	REAL300013385110	0	32	-1.0	-51.14	328.34	7.12	-44.02
CCOC(=O)C1=CC(NC(CCC#N)C(=O)[O-])=NC=C1Cl	REAL300013385111	0	34	-1.0	-45.00	319.17	7.39	-37.61
N#CCCC(NC1=NN=C(CC2=CC=C(Cl)C=C2)S1)C(=O)[O-]	REAL300013385112	0	34	-1.0	-50.85	338.15	8.76	-42.09
N#CCCC(NC1=NN2C=C(C3=CC=C(Cl)C=C3)N=C2S1)C(=O)[O-]	REAL300013385113	0	35	-1.0	-45.79	345.96	9.66	-36.13
CC(C)C1OCCCC1NC1=CC(NC(CCC#N)C(=O)[O-])=NC=N1	REAL300013385114	0	49	-1.0	-46.56	388.80	8.44	-38.12
CS(=O)(=O)C1=CC2=C(NC(CCC#N)C(=O)[O-])N=CN=C2C=C1	REAL300013385115	0	36	-1.0	-54.08	331.01	5.30	-48.78
N#CCCC(NC1=CC=C(C(=O)N2CCS(=O)(=O)CC2)C=N1)C(=O)[O-]	REAL300013385116	0	42	-1.0	-53.02	362.58	3.27	-49.75
N#CCCC(NC1=NN=C(C2=CC(Br)=CC=C2F)S1)C(=O)[O-]	REAL300013385117	0	31	-1.0	-52.63	323.10	8.22	-44.41
N#CCCC(NC1=C(Cl)C(=O)N(CC2=CC=CC=C2Cl)N=C1)C(=O)[O-]	REAL300013385118	0	38	-1.0	-44.31	362.49	8.26	-36.05
CC(C)C1=NC(NC(CCC#N)C(=O)[O-])=CC(C(C)(C)C)=N1	REAL300013385119	0	45	-1.0	-46.67	367.43	9.00	-37.67
N#CCCC(NC1=NC2=CC=CC=C2C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385120	0	33	-1.0	-55.27	303.93	8.80	-46.47
CC1=CC=C(C2=C3C(=NC(NC(CCC#N)C(=O)[O-])=N2)SC2=C3CCC2)C=C1	REAL300013385121	0	47	-1.0	-58.15	402.76	13.21	-44.94
N#CCCC(NC1=CC=NC2=C(Cl)C=C(Br)C=C12)C(=O)[O-]	REAL300013385122	0	31	-1.0	-43.30	309.63	8.02	-35.28
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)CC1=NC=NC(NC(CCC#N)C(=O)[O-])=C1I	REAL300013385124	0	36	-1.0	-46.25	330.63	9.46	-36.79
N#CCCC(NC1=CC(S(=O)(=O)N2CCCC2)=CC=N1)C(=O)[O-]	REAL300013385125	0	40	-1.0	-56.04	352.01	4.45	-51.59
N#CCCC(NC1=NC2=CC(Cl)=CC(Cl)=C2O1)C(=O)[O-]	REAL300013385126	0	28	-1.0	-45.74	293.41	5.10	-40.64
N#CCCC(NC1=CC=C(C2=CC=C(Br)S2)N=N1)C(=O)[O-]	REAL300013385127	0	31	-1.0	-44.22	315.53	7.75	-36.47
CCC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385128	0	36	-1.0	-47.06	320.20	8.41	-38.65
N#CCCC(NC1=NC=NN2C(Br)=CC=C12)C(=O)[O-]	REAL300013385129	0	28	-1.0	-49.10	281.07	7.73	-41.37
N#CCCC(NC1=NC2=CC=C([N+](=O)[O-])C=C2C(=O)N1)C(=O)[O-]	REAL300013385130	0	33	-1.0	-46.20	311.02	7.79	-38.41
N#CCCC(NC1=CC=C([N+](=O)[O-])C(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300013385131	0	37	-1.0	-43.25	339.93	9.58	-33.67
CCCOC1=CC=CC2=C(NC(CCC#N)C(=O)[O-])C=CN=C12	REAL300013385132	0	41	-1.0	-49.67	344.85	7.89	-41.78
N#CCCC(NC1=NC=NC2=C1C1=C(C=CC=C1)S2)C(=O)[O-]	REAL300013385133	0	33	-1.0	-51.09	304.17	9.37	-41.72
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
COC(=O)C1=CC(C)=NC(NC(CCC#N)C(=O)[O-])=C1[N+](=O)[O-]	REAL300013385135	0	36	-1.0	-54.24	334.64	8.39	-45.85
N#CCCC(NC1=CC=NC2=C(Br)C=CC(F)=C12)C(=O)[O-]	REAL300013385136	0	31	-1.0	-46.54	297.11	7.66	-38.88
CC1=NN=C2C3=C(C=CC=C3)C(NC(CCC#N)C(=O)[O-])=NN12	REAL300013385137	0	36	-1.0	-56.11	320.38	9.33	-46.78
CCOC(=O)C1=NC(NC(CCC#N)C(=O)[O-])=CC(C(C)(C)C)=N1	REAL300013385138	0	45	-1.0	-46.65	382.59	8.77	-37.88
CC1=C(S(N)(=O)=O)SC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385139	0	30	-1.0	-51.99	294.99	0.37	-51.62
N#CCCC(NC1=C2C=C([N+](=O)[O-])SC2=NC=N1)C(=O)[O-]	REAL300013385140	0	29	-1.0	-45.30	292.53	7.71	-37.59
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
N#CCCC(NC1=CC(C(F)F)=NC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013385142	0	34	-1.0	-47.87	322.85	8.19	-39.68
CS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C(F)=C1	REAL300013385143	0	32	-1.0	-53.50	301.10	3.88	-49.62
N#CCCC(NC1=NC2=CC(Br)=CC=C2C=C1)C(=O)[O-]	REAL300013385144	0	31	-1.0	-46.57	297.12	8.11	-38.46
CN(C1=CC=CC=C1)C1=CC(NC(CCC#N)C(=O)[O-])=NC=N1	REAL300013385145	0	39	-1.0	-47.56	338.23	9.41	-38.15
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
COC1=CC2=NC(C)=C(NC(CCC#N)C(=O)[O-])N=C2C=C1	REAL300013385146	0	37	-1.0	-52.71	320.27	5.98	-46.73
N#CCCC(NC1=NC(C2=CC=CC=C2F)=CS1)C(=O)[O-]	REAL300013385147	0	32	-1.0	-50.23	304.17	8.51	-41.72
N#CCCC(NC1=C(Br)C(=O)N(C2=CC=CC=N2)N=C1)C(=O)[O-]	REAL300013385148	0	34	-1.0	-50.02	323.47	7.23	-42.79
CC1=CN=C(NC(CCC#N)C(=O)[O-])N=C1C1=CC=CC=C1F	REAL300013385149	0	37	-1.0	-55.39	329.20	10.28	-45.11
CS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1NC(CCC#N)C(=O)[O-]	REAL300013385150	0	34	-1.0	-54.08	313.65	4.86	-49.22
N#CCCC(NC1=CC=C(I)C=N1)C(=O)[O-]	REAL300013385151	0	25	-1.0	-43.06	256.74	6.44	-36.62
N#CCCC(NC1=NC=CC2=CC([N+](=O)[O-])=CC=C21)C(=O)[O-]	REAL300013385152	0	33	-1.0	-48.30	302.61	8.78	-39.52
N#CCCC(NC1=NC=NC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300013385153	0	30	-1.0	-47.83	291.52	8.43	-39.40
N#CCCC(NC1=CC=NC2=CC(F)=C(Br)C=C21)C(=O)[O-]	REAL300013385154	0	31	-1.0	-42.70	300.00	7.42	-35.28
N#CCCC(NC1=NC2=C(Br)C=CC(Cl)=C2C=C1)C(=O)[O-]	REAL300013385155	0	31	-1.0	-45.70	310.49	8.69	-37.01
COC1=CC2=CC(NC(CCC#N)C(=O)[O-])=NC(Cl)=C2C=C1OC	REAL300013385156	0	39	-1.0	-47.83	348.66	7.24	-40.59
N#CCCC(NC1=NC=C(Br)C=C1C#N)C(=O)[O-]	REAL300013385157	0	26	-1.0	-45.54	272.60	6.76	-38.78
N#CCCC(NC1=CC=NC2=CC(F)=C(Cl)C=C21)C(=O)[O-]	REAL300013385158	0	31	-1.0	-42.83	295.60	7.33	-35.50
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
COC1=CC=C(C2=NOC(NC(CCC#N)C(=O)[O-])=N2)C=C1	REAL300013385160	0	35	-1.0	-48.38	318.32	5.03	-43.35
N#CCCC(NC1=NC=CC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300013385161	0	34	-1.0	-49.11	314.27	9.08	-40.03
N#CCCC(NC1=NC(C(F)(F)F)=CC=C1I)C(=O)[O-]	REAL300013385162	0	28	-1.0	-48.69	297.36	8.02	-40.67
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
COC1=CC2=NC=C([N+](=O)[O-])C(NC(CCC#N)C(=O)[O-])=C2C=C1	REAL300013385164	0	37	-1.0	-57.68	315.43	6.76	-50.92
CC1CC1C1=NN=C2C=CC(NC(CCC#N)C(=O)[O-])=NN21	REAL300013385165	0	37	-1.0	-54.08	325.45	8.86	-45.22
COC1=CC=C(C2=CC=NC(NC(CCC#N)C(=O)[O-])=N2)C=C1	REAL300013385166	0	38	-1.0	-53.77	333.80	9.06	-44.71
N#CCCC(NC1=NC(C2=CC=C([N+](=O)[O-])C=C2)=CS1)C(=O)[O-]	REAL300013385167	0	34	-1.0	-45.60	327.94	8.93	-36.67
N#CCCC(NC1=NC=CC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300013385168	0	31	-1.0	-48.63	295.83	8.71	-39.92
N#CCCC(NC1=NC=C(C2=CC=C(Cl)C=C2)S1)C(=O)[O-]	REAL300013385169	0	32	-1.0	-48.08	316.99	8.90	-39.18
N#CCCC(NC1=C(Cl)C(=O)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013385170	0	35	-1.0	-46.45	327.12	7.33	-39.12
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(=N1)SC1=C2CCC1	REAL300013385171	0	37	-1.0	-51.55	327.89	8.86	-42.69
N#CCCC(NC1=C2C(C3=CC=CC=C3)=CSC2=NC=N1)C(=O)[O-]	REAL300013385172	0	37	-1.0	-50.61	336.88	10.76	-39.85
CC1CCC2=C(C1)SC1=NC=NC(NC(CCC#N)C(=O)[O-])=C12	REAL300013385173	0	40	-1.0	-49.89	341.66	10.24	-39.65
N#CCCC(NC1=C2C=C(C3=CC=CC=C3)SC2=NC=N1)C(=O)[O-]	REAL300013385174	0	37	-1.0	-50.14	340.18	10.50	-39.64
CC1=CC=C(C2=CSC3=NC=NC(NC(CCC#N)C(=O)[O-])=C23)C=C1	REAL300013385175	0	40	-1.0	-49.85	352.61	11.19	-38.66
COC1=CC=C(C2=CSC3=NC=NC(NC(CCC#N)C(=O)[O-])=C23)C=C1	REAL300013385176	0	41	-1.0	-50.84	359.89	9.83	-41.01
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C=C(C3=CC=CC=C3)SC2=N1	REAL300013385177	0	40	-1.0	-50.83	361.20	10.47	-40.36
N#CCCC(NC1=NC(C2=CC=CS2)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385178	0	37	-1.0	-55.47	340.75	9.95	-45.52
N#CCCC(NC1=C2C(=NC(C3=CC=CN=C3)=N1)SC1=C2CCCC1)C(=O)[O-]	REAL300013385179	0	46	-1.0	-56.27	395.45	11.06	-45.21
CCOC(=O)C1=C(C)C2=C(NC(CCC#N)C(=O)[O-])N=C(C)N=C2S1	REAL300013385180	0	42	-1.0	-48.40	371.72	9.24	-39.16
N#CCCC(NC1=C(Cl)C(=O)N(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013385181	0	38	-1.0	-44.41	349.62	7.76	-36.65
CC1=C(C)C2=C(NC(CCC#N)C(=O)[O-])N=C(C3=CC=CN=C3)N=C2S1	REAL300013385182	0	42	-1.0	-55.08	370.40	9.87	-45.21
N#CCCC(NC1=CC=C(S(=O)(=O)N2CCOCC2)C=N1)C(=O)[O-]	REAL300013385183	0	41	-1.0	-49.93	356.78	2.92	-47.01
N#CCCC(NC1=CC=C(S(=O)(=O)N2CCCCC2)C=N1)C(=O)[O-]	REAL300013385184	0	43	-1.0	-47.27	366.51	5.34	-41.93
N#CCCC(NC1=CC=C(S(=O)(=O)N2CCCC2)C=N1)C(=O)[O-]	REAL300013385185	0	40	-1.0	-50.18	351.80	4.46	-45.72
CN1CCN(S(=O)(=O)C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)CC1	REAL300013385186	0	45	-1.0	-47.95	383.27	2.79	-45.16
CCN(CC)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385187	0	42	-1.0	-47.35	366.64	5.02	-42.33
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385188	0	46	-1.0	-48.80	400.46	7.28	-41.52
CC(C)N(C(C)C)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385189	0	48	-1.0	-46.49	392.70	6.22	-40.27
COC(=O)C1=C(C)C2=C(NC(CCC#N)C(=O)[O-])N=C(C)N=C2S1	REAL300013385190	0	39	-1.0	-48.57	349.86	8.31	-40.26
N#CCCC(NC1=C2C(=NC(C3=CC=CN=C3)=N1)SC1=C2CCC1)C(=O)[O-]	REAL300013385191	0	43	-1.0	-55.60	379.67	10.40	-45.20
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(C3=CC=CC=C3)=CSC2=N1	REAL300013385192	0	40	-1.0	-50.63	352.85	10.49	-40.14
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(C3=CC=CS3)=CSC2=N1	REAL300013385193	0	37	-1.0	-51.02	342.91	9.50	-41.52
N#CCCC(NC1=NC(C2=CC=CC=C2)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385194	0	40	-1.0	-55.82	349.62	11.11	-44.71
N#CCCC(NC1=NC(C2=CC=CN=C2)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385195	0	39	-1.0	-56.77	344.60	9.34	-47.43
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
CN(C)CCNS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385196	1	47	-1.0	-48.89	410.67	2.97	-45.92
CCOC(=O)C1=C(C)C2=C(NC(CCC#N)C(=O)[O-])N=CN=C2S1	REAL300013385197	0	39	-1.0	-47.94	350.43	9.30	-38.64
N#CCCC(NC1=CC(Cl)=C(C(F)(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385198	0	31	-1.0	-39.69	308.67	8.57	-31.12
N#CCCC(NC1=C2SC(C3=CC=C(Cl)C=C3)=CC2=NC=N1)C(=O)[O-]	REAL300013385199	0	37	-1.0	-49.47	357.29	10.94	-38.53
N#CCCC(NC1=CC(C2=CC=CC=C2)=NC2=NC=NN21)C(=O)[O-]	REAL300013385200	0	37	-1.0	-48.03	328.19	11.86	-36.17
N#CCCC(NC1=NC(C(F)(F)F)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385201	0	33	-1.0	-53.03	310.98	8.21	-44.82
N#CCCC(NC1=NC2=CC=CC=C2C(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013385202	0	40	-1.0	-58.13	348.24	11.63	-46.50
CC1=NN2C(=C1)N=C(NC(CCC#N)C(=O)[O-])C1=CC=CC=C12	REAL300013385203	0	37	-1.0	-58.26	325.54	9.33	-48.93
COC1=CC=C(C2=CC3=NC=NC(NC(CCC#N)C(=O)[O-])=C3S2)C=C1	REAL300013385204	0	41	-1.0	-51.10	369.23	9.75	-41.35
N#CCCC(NC1=NC2=CC=CC=C2C(C(=O)NC2CC2)=C1)C(=O)[O-]	REAL300013385205	0	42	-1.0	-47.41	358.83	7.51	-39.90
N#CCCC(NC1=NN2C(=NN=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300013385206	0	30	-1.0	-54.35	295.80	7.07	-47.28
N#CCCC(NC1=C2C=NN(C3=CC=CC=C3)C2=NC=N1)C(=O)[O-]	REAL300013385207	0	37	-1.0	-51.94	332.77	9.95	-41.99
CC(C)NC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385208	0	41	-1.0	-50.32	358.79	7.14	-43.18
N#CCCC(NC1=NC(C2=CC=NC=C2)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385209	0	39	-1.0	-53.68	345.01	9.29	-44.39
CN(C)C1=CC(C(F)(F)F)=NC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385210	0	35	-1.0	-51.81	321.14	8.75	-43.06
N#CCCC(NC1=CC(C(F)(F)F)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385211	0	34	-1.0	-48.24	312.70	7.80	-40.44
COC(=O)C1=CC=CC=C1N1N=CC(NC(CCC#N)C(=O)[O-])=C(Cl)C1=O	REAL300013385212	0	41	-1.0	-51.36	376.16	8.53	-42.83
N#CCCC(NC1=NN2C=C(C3=CC=CC=C3)N=C2S1)C(=O)[O-]	REAL300013385213	0	35	-1.0	-47.58	329.24	9.14	-38.44
COC(=O)C(C)NC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385214	0	44	-1.0	-50.02	392.20	7.26	-42.76
CC1=NC2=NC(C(F)(F)F)=NN2C(NC(CCC#N)C(=O)[O-])=C1	REAL300013385215	0	33	-1.0	-44.44	314.48	8.97	-35.47
CS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385216	0	34	-1.0	-49.36	318.03	4.68	-44.68
N#CCCC(NC1=C2NC=NC2=NC(C(F)(F)F)=N1)C(=O)[O-]	REAL300013385217	0	30	-1.0	-56.48	293.65	6.56	-49.92
N#CCCC(NC1=C2N=CNC2=NC(C(F)(F)F)=N1)C(=O)[O-]	REAL300013385217	1	30	-1.0	-54.55	293.75	6.61	-47.94
COC(=O)C1=NN2C(=N1)N=C(C)C=C2NC(CCC#N)C(=O)[O-]	REAL300013385218	0	36	-1.0	-48.32	330.60	8.58	-39.74
N#CCCC(NC1=C(Cl)C(=O)N(C2=CC=C(F)C=C2F)N=C1)C(=O)[O-]	REAL300013385220	0	35	-1.0	-46.99	343.04	7.46	-39.53
N#CCCC(NC1=C(Cl)C(=O)N(C2=CC=C(Cl)C=C2)N=C1)C(=O)[O-]	REAL300013385221	0	35	-1.0	-43.98	344.08	7.81	-36.17
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(CC(C)C)=CSC2=N1	REAL300013385222	0	42	-1.0	-51.95	358.78	9.84	-42.11
N#CCCC(NC1=CC=C(S(=O)(=O)C(F)F)C=C1)C(=O)[O-]	REAL300013385223	0	32	-1.0	-49.97	308.54	4.24	-45.73
CC1=NC(NC(CCC#N)C(=O)[O-])=C2C=NN(C3=CC=CC=C3)C2=N1	REAL300013385224	0	40	-1.0	-52.71	354.55	9.90	-42.81
CCC(CC)NS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385225	0	45	-1.0	-47.22	385.12	4.46	-42.76
N#CCCC(NC1=CC(C(F)(F)F)=NC2=NC=NN21)C(=O)[O-]	REAL300013385226	0	30	-1.0	-43.55	292.24	9.28	-34.27
N#CCCC(NC1=NN2C=C(C3=CC=C(F)C=C3)N=C2S1)C(=O)[O-]	REAL300013385227	0	35	-1.0	-46.03	335.64	9.21	-36.82
CS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C(S(C)(=O)=O)=C1	REAL300013385228	0	38	-1.0	-66.52	346.14	1.70	-64.82
N#CCCC(NC1=NN2C(=NN=C2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300013385229	0	37	-1.0	-56.21	332.34	9.89	-46.32
CCC1=CC(NC(CCC#N)C(=O)[O-])=NC(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300013385230	0	42	-1.0	-45.49	374.89	10.53	-34.96
CN(C)C(=O)C1=CN=C(NC(CCC#N)C(=O)[O-])C(Cl)=C1	REAL300013385231	0	35	-1.0	-52.45	318.48	6.20	-46.25
N#CCCC(NC1=CC=C([N+](=O)[O-])C(C(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300013385232	0	42	-1.0	-49.11	358.87	8.98	-40.13
CN(C)S(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385233	0	36	-1.0	-47.14	324.65	3.33	-43.81
CCCC(C)NS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385234	0	45	-1.0	-47.01	386.09	4.51	-42.50
CN1C(NC(CCC#N)C(=O)[O-])=NC2=C1C(=O)NC(=O)N2C	REAL300013385235	0	35	-1.0	-48.81	312.30	6.22	-42.59
CNC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385236	0	35	-1.0	-50.94	316.44	5.51	-45.43
N#CCCC(NC1=NN2C(=NN=C2C2=CC=CC=C2F)C=C1)C(=O)[O-]	REAL300013385237	0	37	-1.0	-56.71	336.43	10.03	-46.68
CC(C)(C)N1N=CC(NC(CCC#N)C(=O)[O-])=C(Cl)C1=O	REAL300013385238	0	37	-1.0	-44.22	324.00	5.94	-38.28
CN1C=CN=C1C(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300013385239	0	40	-1.0	-48.62	353.58	9.66	-38.96
CSC1=NC2=NC=NC(NC(CCC#N)C(=O)[O-])=C2S1	REAL300013385240	0	30	-1.0	-49.86	301.97	7.13	-42.73
N#CCCC(NC1=C2C(=NC(C3=CSC=C3)=N1)SC1=C2CCCC1)C(=O)[O-]	REAL300013385241	0	44	-1.0	-54.14	391.08	11.69	-42.45
N#CCCC(NC1=C2C(C3=CC=CC=C3)=CSC2=NC(C2CC2)=N1)C(=O)[O-]	REAL300013385242	0	44	-1.0	-52.57	388.50	12.39	-40.18
N#CCCC(NC1=C2C(=NC(C3=CN=CC=N3)=N1)SC1=C2CCCC1)C(=O)[O-]	REAL300013385243	0	45	-1.0	-58.02	390.87	9.15	-48.87
N#CCCC(NC1=C2C(=NC(C3CC3)=N1)SC1=C2CCCC1)C(=O)[O-]	REAL300013385244	0	44	-1.0	-52.51	373.20	11.25	-41.26
COCC1=NC(NC(CCC#N)C(=O)[O-])=C2C(C3=CC=CC=C3)=CSC2=N1	REAL300013385245	0	44	-1.0	-52.22	386.81	9.44	-42.78
CN(C)CC1=NC(NC(CCC#N)C(=O)[O-])=C2C(C3=CC=CC=C3)=CSC2=N1	REAL300013385246	0	48	-1.0	-50.93	408.72	9.25	-41.68
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=NC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300013385247	0	31	-1.0	-44.63	294.36	7.38	-37.25
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=NC(C2=CC=CC(Cl)=C2)=NO1)C(=O)[O-]	REAL300013385248	0	31	-1.0	-47.52	304.80	6.26	-41.26
CC(C)(C)N1N=CC2=C1N=C(NC(CCC#N)C(=O)[O-])NC2=O	REAL300013385249	0	40	-1.0	-48.70	344.55	7.81	-40.89
CN1N=C(Br)C2=C(NC(CCC#N)C(=O)[O-])N=CN=C21	REAL300013385250	0	30	-1.0	-47.38	292.86	7.08	-40.30
N#CCCC(NC1=C(Cl)C(=O)N(C2=CC=C([N+](=O)[O-])C=C2)N=C1)C(=O)[O-]	REAL300013385251	0	37	-1.0	-43.84	355.56	7.94	-35.90
N#CCCC(NC1=CC=NC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300013385252	0	31	-1.0	-46.85	293.30	7.54	-39.31
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
N#CCCC(NC1=CC=C(C(=O)NC2=CC=CC(Cl)=C2)C=N1)C(=O)[O-]	REAL300013385253	0	39	-1.0	-51.12	358.40	7.83	-43.29
N#CCCC(NC1=NC(C2=CC=CN=C2)=NC2=C1CCC2)C(=O)[O-]	REAL300013385254	0	40	-1.0	-53.47	346.59	8.85	-44.62
CC1=CC=C(NC(=O)C2=CC=C(NC(CCC#N)C(=O)[O-])C([N+](=O)[O-])=C2)C=C1	REAL300013385255	0	45	-1.0	-48.13	390.80	9.79	-38.34
N#CCCC(NC1=CC=NC(C(=O)NCC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300013385256	0	42	-1.0	-47.16	370.27	6.71	-40.45
N#CCCC(NC1=NC2=CC=C([N+](=O)[O-])C=C2S1)C(=O)[O-]	REAL300013385257	0	30	-1.0	-46.41	298.14	7.74	-38.67
CCC1=CC(=O)NC(C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)=N1	REAL300013385258	0	40	-1.0	-47.67	349.15	6.60	-41.07
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
N#CCCC(NC1=NC(C(F)F)=NC2=CC=CC=C21)C(=O)[O-]	REAL300013385260	0	33	-1.0	-55.40	304.62	8.10	-47.30
CCC1=CC(NC(CCC#N)C(=O)[O-])=NC(C2=CC=NC=C2)=N1	REAL300013385261	0	39	-1.0	-46.47	341.61	8.12	-38.35
N#CCCC(NC1=CC=C(C(=O)N2CCOCC2)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385262	0	43	-1.0	-51.26	364.37	6.68	-44.58
COCCNC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385263	0	39	-1.0	-49.77	341.16	3.52	-46.25
N#CCCC(NC1=NC=C(I)C=N1)C(=O)[O-]	REAL300013385264	0	24	-1.0	-46.70	255.05	7.19	-39.51
N#CCCC(NC1=CC=C(S(=O)(=O)[N-]C2=CC(F)=CC(F)=C2)C=N1)C(=O)[O-]	REAL300013385265	0	39	-2.0	-89.33	371.26	5.41	-83.92
N#CCCC(NC1=CC=C(S(=O)(=O)NC2=CC(F)=CC(F)=C2)C=N1)C(=O)[O-]	REAL300013385265	1	40	-1.0	-49.39	373.72	5.42	-43.97
N#CCCC(NC1=CC=C(S(=O)(=O)NC2=CC=C(F)C(F)=C2)C=N1)C(=O)[O-]	REAL300013385266	0	40	-1.0	-50.46	377.64	5.27	-45.19
N#CCCC(NC1=CC=C(S(=O)(=O)[N-]C2=CC=C(F)C(F)=C2)C=N1)C(=O)[O-]	REAL300013385266	1	39	-2.0	-91.48	370.92	5.44	-86.04
CC1=C(C)C(=O)NC(C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)=N1	REAL300013385267	0	40	-1.0	-48.11	343.83	6.43	-41.68
CC1=C(C)C(=O)[N-]C(C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)=N1	REAL300013385267	1	39	-2.0	-99.03	343.76	5.47	-93.56
N#CCCC(NC1=NC(C2=CC=CC=N2)=NC2=C1CCC2)C(=O)[O-]	REAL300013385268	0	40	-1.0	-57.53	347.45	8.79	-48.74
N#CCCC(NC1=CC(C(F)(F)F)=NC(C2=CC=CN=C2)=N1)C(=O)[O-]	REAL300013385269	0	36	-1.0	-45.21	339.12	7.66	-37.55
N#CCCC(NC1=CC=C(S(N)(=O)=O)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300013385270	0	34	-1.0	-47.93	312.50	2.60	-45.33
N#CCCC(NC1=C2C(=NC(C3CCCCC3)=N1)SC1=C2CCC1)C(=O)[O-]	REAL300013385271	0	50	-1.0	-52.37	410.74	12.03	-40.34
N#CCCC(NC1=CC=C(S(=O)(=O)C(F)F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300013385272	0	34	-1.0	-48.27	331.22	5.09	-43.18
N#CCCC(NC1=CC=C(S(=O)(=O)NCC2CC2)C=N1)C(=O)[O-]	REAL300013385273	0	40	-1.0	-49.81	358.99	3.90	-45.91
CC(C)CCNS(=O)(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385274	0	45	-1.0	-47.08	387.30	4.42	-42.66
N#CCCC(NC1=CC=C(C(=O)N2CCC3=CC=CC=C32)C=N1)C(=O)[O-]	REAL300013385275	0	43	-1.0	-52.84	359.73	8.98	-43.86
CC1CCN(C(=O)C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)CC1	REAL300013385276	0	45	-1.0	-48.09	363.99	7.74	-40.35
CC1=CC=C(NC(=O)C2=CC=C(NC(CCC#N)C(=O)[O-])N=C2)C=C1	REAL300013385277	0	42	-1.0	-50.66	363.07	8.00	-42.66
CN1N=CC(NC(CCC#N)C(=O)[O-])=C(Br)C1=O	REAL300013385278	0	28	-1.0	-43.67	274.42	3.90	-39.77
N#CCCC(NC1=CC=C(C(=O)NC2=CC=CC=C2)N=N1)C(=O)[O-]	REAL300013385279	0	38	-1.0	-46.01	338.49	6.28	-39.73
N#CCCC(NC1=NC2=C(C=NN2C2=CC=CC=C2)C(=O)N1)C(=O)[O-]	REAL300013385280	0	38	-1.0	-51.32	342.53	9.24	-42.08
COC1=CC=C(C2=NN=C(NC(CCC#N)C(=O)[O-])S2)C=C1	REAL300013385281	0	35	-1.0	-52.49	327.28	6.79	-45.70
N#CCCC(NC1=NC=CC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300013385282	0	31	-1.0	-50.07	296.62	8.71	-41.36
N#CCCC(NC1=NC2=C(Cl)C=C(F)C=C2C=C1)C(=O)[O-]	REAL300013385283	0	31	-1.0	-45.24	298.09	8.21	-37.03
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
COC1=CC2=NC=CC(NC(CCC#N)C(=O)[O-])=C2C=C1Br	REAL300013385284	1	35	-1.0	-45.62	322.85	6.73	-38.89
CC1=CN=C(NC(CCC#N)C(=O)[O-])C(I)=C1	REAL300013385285	0	28	-1.0	-48.39	278.32	7.56	-40.83
N#CCCC(NC1=CC(C(F)(F)F)=C(Br)C=N1)C(=O)[O-]	REAL300013385286	0	28	-1.0	-42.67	285.63	6.88	-35.79
N#CCCC(NC1=NC=C(Br)C2=CC=C(F)C=C21)C(=O)[O-]	REAL300013385287	0	31	-1.0	-46.96	299.71	8.69	-38.27
N#CCCC(NC1=CC=NC2=CC([N+](=O)[O-])=CC=C21)C(=O)[O-]	REAL300013385288	0	33	-1.0	-44.13	300.87	7.47	-36.66
N#CCCC(NC1=CC=C(C2=CC=C(Cl)S2)N=N1)C(=O)[O-]	REAL300013385289	0	31	-1.0	-44.45	311.68	7.61	-36.84
N#CCCC(NC1=CC2=NC=CC(Cl)=C2C=C1Br)C(=O)[O-]	REAL300013385290	0	31	-1.0	-48.50	308.84	7.78	-40.72
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
CC(C)OC1=NC(NC(CCC#N)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300013385292	0	37	-1.0	-43.56	329.26	7.13	-36.43
CC1(C)CCCC2=C(NC(CCC#N)C(=O)[O-])N=C(Cl)N=C21	REAL300013385293	0	40	-1.0	-50.91	340.06	9.02	-41.89
N#CCCC(NC1=NC=C(Br)C=C1Cl)C(=O)[O-]	REAL300013385294	0	25	-1.0	-45.38	268.16	6.91	-38.47
N#CCCC(NC1=NC(C2=CC(F)=CC(F)=C2)=NS1)C(=O)[O-]	REAL300013385295	0	31	-1.0	-42.34	309.52	8.06	-34.28
COC1=CC=CC=C1C1=CC=NC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385296	0	38	-1.0	-55.54	330.73	9.52	-46.02
N#CCCC(NC1=NC2=CC=CC(OC(F)F)=C2S1)C(=O)[O-]	REAL300013385297	0	32	-1.0	-52.57	309.18	6.65	-45.92
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
CSC1=NC(NC(CCC#N)C(=O)[O-])=CC(C(F)F)=N1	REAL300013385299	0	31	-1.0	-47.74	300.28	6.61	-41.13
CC1=NC(C)=C(Br)C(NC(CCC#N)C(=O)[O-])=N1	REAL300013385300	0	30	-1.0	-47.47	286.29	6.77	-40.70
N#CCCC(NC1=NC=NC2=CC(F)=C(Br)C=C21)C(=O)[O-]	REAL300013385301	0	30	-1.0	-45.43	297.41	8.42	-37.01
N#CCCC(NC1=CC=C([N+](=O)[O-])C(N2CCOCC2)=C1F)C(=O)[O-]	REAL300013385302	0	41	-1.0	-43.18	349.54	7.08	-36.10
N#CCCC(NC1=CC=C(I)C=N1)C(=O)[O-]	REAL300013385304	0	25	-1.0	-43.06	256.74	6.44	-36.62
N#CCCC(NC1=NC=C(Br)C=C1Cl)C(=O)[O-]	REAL300013385305	0	25	-1.0	-45.38	268.16	6.91	-38.47
N#CCCC(NC1=NN2C(=NN=C2C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300013385306	0	37	-1.0	-53.27	338.71	9.97	-43.30
N#CCCC(NC1=NN2C(=NN=C2C2=CC=CC(F)=C2)C=C1)C(=O)[O-]	REAL300013385307	0	37	-1.0	-59.41	338.75	9.96	-49.45
CC(C)(C)N1N=CC2=C(N)N=C(NC(CCC#N)C(=O)[O-])N=C21	REAL300013385308	0	41	-1.0	-53.06	349.86	7.79	-45.27
COC1=CC(C(F)(F)F)=NC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385309	0	31	-1.0	-45.12	299.37	5.78	-39.34
COC1=CC(F)=CC(C2=NOC(NC(CCC#N)C(=O)[O-])=N2)=C1	REAL300013385310	0	35	-1.0	-47.33	324.76	5.09	-42.24
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=CC=CC=C1C1=NSC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385312	0	34	-1.0	-46.34	312.37	8.82	-37.52
N#CCCC(NC1=NC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300013385313	0	28	-1.0	-47.02	289.57	7.57	-39.45
COC1=CC(OC)=CC(C2=NOC(NC(CCC#N)C(=O)[O-])=N2)=C1	REAL300013385314	0	39	-1.0	-50.75	347.80	4.33	-46.42
N#CCCC(NC1=NC=CC(C2=CC=C(Br)C=C2)=N1)C(=O)[O-]	REAL300013385315	0	34	-1.0	-50.59	324.88	10.36	-40.23
CC1=C(C2=CC=C(F)C=C2)N=C(NC(CCC#N)C(=O)[O-])S1	REAL300013385316	0	35	-1.0	-45.60	324.27	8.86	-36.74
N#CCCC(NC1=CC=C(C(=O)N2CCOCC2)C=N1)C(=O)[O-]	REAL300013385317	0	40	-1.0	-48.56	335.33	4.86	-43.70
N#CCCC(NC1=NC=CC(OC2=CC=CC(C#N)=C2)=N1)C(=O)[O-]	REAL300013385318	0	36	-1.0	-54.23	339.75	8.65	-45.58
CCOC(=O)C1=NN2C=C(C)N=C(NC(CCC#N)C(=O)[O-])C2=C1	REAL300013385319	0	40	-1.0	-50.22	358.22	7.71	-42.51
CCC1=CC2=C(NC(CCC#N)C(=O)[O-])N=C(C)N=C2S1	REAL300013385320	0	36	-1.0	-50.40	328.10	8.37	-42.03
N#CCCC(NC1=CC=NC(C(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300013385321	0	39	-1.0	-48.58	330.03	6.49	-42.09
N#CCCC(NC1=CC=NC(C(=O)N2CCOCC2)=C1)C(=O)[O-]	REAL300013385322	0	40	-1.0	-47.63	336.25	4.91	-42.72
N#CCCC(NC1=C(Br)C(=O)N(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300013385323	0	31	-1.0	-44.94	312.85	5.28	-39.66
N#CCCC(NC1=CC(Cl)=NC(C2CCCO2)=N1)C(=O)[O-]	REAL300013385324	0	35	-1.0	-45.06	320.28	5.67	-39.39
N#CCCC(NC1=NC2=CC=C(Br)C=C2C(=O)N1)C(=O)[O-]	REAL300013385325	0	31	-1.0	-46.79	304.18	7.73	-39.06
COC(=O)C1(NC2=NC(NC(CCC#N)C(=O)[O-])=NC(OC)=N2)CCCCC1	REAL300013385326	0	51	-1.0	-50.30	414.95	10.29	-40.01
CC1=NC(NC2=CC=CC=C2)=CC(NC(CCC#N)C(=O)[O-])=N1	REAL300013385327	0	39	-1.0	-48.00	338.46	9.22	-38.78
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
N#CCCC(NC1=NC(C2=CC=CC(Cl)=C2Cl)=CS1)C(=O)[O-]	REAL300013385328	0	32	-1.0	-49.27	332.39	9.30	-39.97
N#CCCC(NC1=NC=CN2N=C(C(F)(F)F)C=C12)C(=O)[O-]	REAL300013385329	0	31	-1.0	-47.19	299.63	6.46	-40.73
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
N#CCCC(NC1=NC(C2=CC=CC([N+](=O)[O-])=C2)=CS1)C(=O)[O-]	REAL300013385331	0	34	-1.0	-51.79	328.01	8.93	-42.86
CC1=NN(C2=CC=NC(NC(CCC#N)C(=O)[O-])=N2)C(C)=C1	REAL300013385332	0	37	-1.0	-50.87	328.89	9.73	-41.14
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
CC1=CC(Br)=C(NC(CCC#N)C(=O)[O-])N=C1C	REAL300013385334	0	31	-1.0	-49.55	289.32	7.63	-41.92
C=CCN1N=CC2=C1N=C(NC(CCC#N)C(=O)[O-])NC2=O	REAL300013385335	0	35	-1.0	-49.79	319.93	7.16	-42.63
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=NC2=CC=C(Cl)C=C2C(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013385337	0	40	-1.0	-52.77	364.93	12.13	-40.64
CC1=CC(NC(CCC#N)C(=O)[O-])=NC(N(C)C2=CC=CC=C2)=N1	REAL300013385338	0	42	-1.0	-48.81	361.94	11.76	-37.05
N#CCCC(NC1=CC=C(S(N)(=O)=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300013385339	0	33	-1.0	-48.43	307.03	2.53	-45.90
N#CCCC(NC1=NC(C(F)F)=NC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013385340	0	33	-1.0	-51.90	310.78	8.22	-43.68
N#CCCC(NC1=NOC2=CC=C(S(N)(=O)=O)C=C21)C(=O)[O-]	REAL300013385341	0	33	-1.0	-57.98	315.32	1.89	-56.09
N#CCCC(NC1=CC=NC(CC2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300013385342	0	37	-1.0	-45.14	334.35	8.83	-36.31
CC(=O)C1=CC=C(NC(CCC#N)C(=O)[O-])C(I)=C1	REAL300013385343	0	31	-1.0	-44.94	299.92	7.93	-37.01
N#CCCC(NC1=NOC(CC2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300013385344	0	34	-1.0	-52.77	317.15	8.23	-44.54
CCC1=CC(NC(CCC#N)C(=O)[O-])=NN=C1C1=CC=CC=C1	REAL300013385345	0	40	-1.0	-49.32	340.27	9.03	-40.29
CC1=CC(NC(CCC#N)C(=O)[O-])=NC(C2=CC=CS2)=N1	REAL300013385346	0	34	-1.0	-48.26	317.31	7.98	-40.28
N#CCCC(NC1=NC(C(F)(F)F)=C(Br)S1)C(=O)[O-]	REAL300013385347	0	25	-1.0	-40.19	281.63	6.18	-34.01
N#CCCC(NC1=NC=C(F)C(C2=CSC=C2)=N1)C(=O)[O-]	REAL300013385348	0	31	-1.0	-48.45	301.17	8.71	-39.74
CC1=CC=C(C2=NC3=CC=CC=C3C(NC(CCC#N)C(=O)[O-])=N2)S1	REAL300013385349	0	40	-1.0	-56.36	363.43	10.74	-45.62
N#CCCC(NC1=CC=C(S(=N)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300013385350	0	33	-1.0	-48.19	317.33	3.43	-44.76
N#CCCC(NC1=CC=C(S(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300013385351	0	31	-1.0	-55.53	306.82	5.44	-50.09
N#CCCC(NC1=CC(SCC2=CC=CC=C2)=NC=N1)C(=O)[O-]	REAL300013385352	0	38	-1.0	-47.41	349.15	10.29	-37.12
N#CCCC(NC1=NC=C2SC=C(Br)C2=N1)C(=O)[O-]	REAL300013385353	0	27	-1.0	-51.11	285.67	7.98	-43.13
COC1=CC=C(C2=NC=CC(NC(CCC#N)C(=O)[O-])=N2)C=C1	REAL300013385354	0	38	-1.0	-47.19	332.86	7.77	-39.42
N#CCCC(NC1=NC=NC(C(F)(F)F)=C1Br)C(=O)[O-]	REAL300013385355	0	27	-1.0	-43.52	280.93	7.13	-36.39
N#CCCC(NC1=C2SN=C(C3=CC=CC=C3)C2=NC=N1)C(=O)[O-]	REAL300013385356	0	36	-1.0	-48.13	337.35	9.43	-38.70
N#CCCC(NC1=CC=NC(C2=CN=CC(Br)=C2)=N1)C(=O)[O-]	REAL300013385357	0	33	-1.0	-44.56	320.28	7.31	-37.25
N#CCCC(NC1=C2C=CSC2=NC(C2=CC=CC=N2)=N1)C(=O)[O-]	REAL300013385358	0	36	-1.0	-60.22	338.25	8.24	-51.98
N#CCCC(NC1=NC=C(C(F)(F)F)C=C1I)C(=O)[O-]	REAL300013385359	0	28	-1.0	-43.88	295.50	7.93	-35.95
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
N#CCCC(NC1=CC=NC2=CC(OC(F)(F)F)=CC=C21)C(=O)[O-]	REAL300013385360	1	35	-1.0	-44.14	318.75	6.60	-37.54
N#CCCC(NC1=NC2=CC=CC=C2C=C1Br)C(=O)[O-]	REAL300013385361	0	31	-1.0	-52.54	296.83	8.66	-43.88
N#CCCC(NC1=NC2=CC=C(Br)C=C2N=C1)C(=O)[O-]	REAL300013385362	0	30	-1.0	-44.78	292.20	6.13	-38.65
COC(F)(F)C(F)(F)C1=CC=C(NC(CCC#N)C(=O)[O-])N=C1	REAL300013385363	0	35	-1.0	-44.31	325.31	6.11	-38.20
CC1=C(Cl)C2=NC=CC(NC(CCC#N)C(=O)[O-])=C2C=C1	REAL300013385364	0	34	-1.0	-47.43	307.67	7.94	-39.49
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(NCCC2=CC=C(C3CC3)C=C2)C(Cl)=C1	REAL300013385365	0	38	-1.0	-44.65	335.40	10.51	-34.14
O=C([O-])C1=CC2=C(NCCC3=CC=C(C4CC4)C=C3)N=CNC2=N1	REAL300013385366	0	41	-1.0	-74.97	348.58	10.84	-64.13
CCOCC(=O)NCCNC1=NC=C(C(=O)[O-])C=C1Cl	REAL300013385367	0	35	-1.0	-50.59	320.45	4.10	-46.49
CCOCC(=O)NCCNC1=C2C=C(C(=O)[O-])N=C2NC=N1	REAL300013385368	0	38	-1.0	-86.54	333.62	4.43	-82.11
CC12CC(CCNC3=C4C=C(C(=O)[O-])N=C4NC=N3)(C1)CO2	REAL300013385369	0	39	-1.0	-75.94	324.19	6.86	-69.08
CC(C)CN1C=CC(CNC2=NC=C(C(=O)[O-])C=C2Cl)=N1	REAL300013385370	0	37	-1.0	-47.07	325.95	7.74	-39.33
CC(C)CN1C=CC(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)=N1	REAL300013385371	0	40	-1.0	-78.98	339.12	8.07	-70.91
CC(C)CN1N=CC=C1CNC1=NC=C(C(=O)[O-])C=C1Cl	REAL300013385372	0	37	-1.0	-43.15	327.95	7.64	-35.51
CC(C)CN1N=CC=C1CNC1=C2C=C(C(=O)[O-])N=C2NC=N1	REAL300013385373	0	40	-1.0	-77.19	341.19	7.96	-69.23
CCC1=CC=C(CNC2=NC=C(C(=O)[O-])C=C2Cl)C(F)=C1	REAL300013385374	0	34	-1.0	-45.03	313.14	9.08	-35.95
CCC1=CC=C(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C(F)=C1	REAL300013385375	0	37	-1.0	-76.84	326.32	9.42	-67.42
O=C([O-])C1=CC=CC(NCC2=CC=C3CCCCC3=C2F)=N1	REAL300013385376	0	38	-1.0	-56.41	316.42	9.24	-47.17
O=C([O-])C1=CC=CN=C1NCC1=CC=C2CCCCC2=C1F	REAL300013385377	0	38	-1.0	-51.76	312.47	9.77	-41.99
O=C([O-])C1=CN=C(NCC2=CC=C3CCCCC3=C2F)C(Cl)=C1	REAL300013385378	0	38	-1.0	-45.62	331.93	10.08	-35.54
O=C([O-])C1=CC=CC(NCC2=CC=C3CCCCC3=C2F)=N1	REAL300013385379	0	38	-1.0	-56.41	316.42	9.24	-47.17
O=C([O-])C1=CC=CC(NCC2=CC=C3CCCCC3=C2F)=N1	REAL300013385380	0	38	-1.0	-56.41	316.42	9.24	-47.17
O=C([O-])C1=CC2=C(NCC3=CC=C4CCCCC4=C3F)N=CNC2=N1	REAL300013385381	0	41	-1.0	-77.43	345.11	10.43	-67.00
O=C([O-])C1=CC=CC(NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)=N1	REAL300013385382	0	42	-1.0	-54.83	336.98	10.30	-44.53
O=C([O-])C1=CC=CN=C1NC[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL300013385383	0	42	-1.0	-49.05	333.01	10.84	-38.21
O=C([O-])C1=CN=C(NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)C(Cl)=C1	REAL300013385384	0	42	-1.0	-44.33	352.48	11.15	-33.18
O=C([O-])C1=CC=CC(NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)=N1	REAL300013385385	0	42	-1.0	-54.83	336.98	10.30	-44.53
O=C([O-])C1=CC=CC(NC[C@@H]2C[C@]23CCCC2=CC=CC=C23)=N1	REAL300013385386	0	42	-1.0	-54.83	336.98	10.30	-44.53
O=C([O-])C1=CC2=C(NC[C@@H]3C[C@]34CCCC3=CC=CC=C34)N=CNC2=N1	REAL300013385387	0	45	-1.0	-76.61	365.65	11.49	-65.12
O=C([O-])C1=CN=C(NCCN2N=NC3=CC=CC=C32)C(Cl)=C1	REAL300013385388	0	33	-1.0	-50.55	309.14	6.29	-44.26
O=C([O-])C1=CC2=C(NCCN3N=NC4=CC=CC=C43)N=CNC2=N1	REAL300013385389	0	36	-1.0	-79.37	322.31	6.63	-72.74
CC(F)(F)C1CCCN(C2=NC=C(C(=O)[O-])C=C2Cl)C1	REAL300013385390	0	34	-1.0	-44.58	296.72	7.59	-36.99
CC(F)(F)C1CCCN(C2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385391	0	37	-1.0	-75.12	303.43	8.85	-66.27
O=C([O-])C1=CN=C(NCC2CCCC3=NC=CN32)C(Cl)=C1	REAL300013385392	0	35	-1.0	-47.70	300.86	8.14	-39.56
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=NC=CN43)N=CNC2=N1	REAL300013385393	0	38	-1.0	-81.52	314.03	8.48	-73.04
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=CN=C(NCC2=COC3=CC=C(F)C=C23)C(Cl)=C1	REAL300013385394	0	31	-1.0	-46.44	299.01	8.05	-38.39
O=C([O-])C1=CC2=C(NCC3=COC4=CC=C(F)C=C34)N=CNC2=N1	REAL300013385395	0	34	-1.0	-79.63	312.19	8.39	-71.24
CC1(C)NC(=O)N(CCNC2=NC=C(C(=O)[O-])C=C2Cl)C1=O	REAL300013385396	0	36	-1.0	-50.24	328.11	3.93	-46.31
CC1(C)NC(=O)N(CCNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C1=O	REAL300013385397	0	39	-1.0	-80.46	341.28	4.28	-76.18
O=C([O-])C1=CN=C(N2CCC(CCCF)CC2)C(Cl)=C1	REAL300013385398	0	37	-1.0	-42.33	314.83	8.44	-33.89
O=C([O-])C1=CC2=C(N3CCC(CCCF)CC3)N=CNC2=N1	REAL300013385399	0	40	-1.0	-75.44	321.29	9.69	-65.75
COCC(NC1=NC=C(C(=O)[O-])C=C1Cl)C1=CC=CC=N1	REAL300013385400	0	34	-1.0	-46.74	311.46	5.99	-40.75
COCC(NC1=C2C=C(C(=O)[O-])N=C2NC=N1)C1=CC=CC=N1	REAL300013385401	0	37	-1.0	-80.74	323.64	6.54	-74.20
O=C([O-])C1=CN=C(NCC2(CC3CC3)CCCC2)C(Cl)=C1	REAL300013385402	0	41	-1.0	-43.29	333.31	10.15	-33.14
O=C([O-])C1=CC2=C(NCC3(CC4CC4)CCCC3)N=CNC2=N1	REAL300013385403	0	44	-1.0	-74.50	345.31	10.46	-64.04
CCC(C)C1=CC=C(CNC2=NC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300013385404	0	40	-1.0	-43.19	343.35	10.21	-32.98
CCC(C)C1=CC=C(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C=C1	REAL300013385405	0	43	-1.0	-75.28	356.53	10.55	-64.73
O=C([O-])C1=CC=CC(NCC2=CC(C(F)(F)F)=CS2)=N1	REAL300013385406	0	28	-1.0	-54.13	279.29	6.87	-47.26
O=C([O-])C1=CC=CN=C1NCC1=CC(C(F)(F)F)=CS1	REAL300013385407	0	28	-1.0	-45.87	275.33	7.41	-38.46
O=C([O-])C1=CN=C(NCC2=CC(C(F)(F)F)=CS2)C(Cl)=C1	REAL300013385408	0	28	-1.0	-43.03	294.79	7.75	-35.28
O=C([O-])C1=CC=CC(NCC2=CC(C(F)(F)F)=CS2)=N1	REAL300013385409	0	28	-1.0	-54.13	279.29	6.87	-47.26
O=C([O-])C1=CC=CC(NCC2=CC(C(F)(F)F)=CS2)=N1	REAL300013385410	0	28	-1.0	-54.13	279.29	6.87	-47.26
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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=NC=CN1C1CCCN(C2=NC=CC=C2C(=O)[O-])C1	REAL300013385616	1	44	-1.0	-49.96	351.55	10.03	-39.93
CCCC1=NC=CN1C1CCCN(C2=NC=C(C(=O)[O-])C=C2Cl)C1	REAL300013385617	0	44	-1.0	-43.93	369.69	9.74	-34.19
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=NC=CN1C1CCCN(C2=CC=CC(C(=O)[O-])=N2)C1	REAL300013385618	0	44	-1.0	-60.64	350.78	9.21	-51.43
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=NC=CN1C1CCCN(C2=CC=CC(C(=O)[O-])=N2)C1	REAL300013385619	0	44	-1.0	-60.64	350.78	9.21	-51.43
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=NC=CN1C1CCCN(C2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385620	0	47	-1.0	-75.29	376.37	11.00	-64.29
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
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O=C([O-])C1=CC2=C(NCC3(CF)CC34CCOCC4)N=CNC2=N1	REAL300013385623	0	42	-1.0	-82.59	343.29	7.86	-74.73
O=C([O-])C1=CC=CC(NCCC2=CC(Cl)=CC=C2Cl)=N1	REAL300013385624	0	31	-1.0	-52.97	301.16	8.45	-44.52
O=C([O-])C1=CC=CN=C1NCCC1=CC(Cl)=CC=C1Cl	REAL300013385625	0	31	-1.0	-46.13	297.21	9.00	-37.13
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O=C([O-])C1=CC=CC(NCCC2=CC(Cl)=CC=C2Cl)=N1	REAL300013385627	0	31	-1.0	-52.97	301.16	8.45	-44.52
O=C([O-])C1=CC=CC(NCCC2=CC(Cl)=CC=C2Cl)=N1	REAL300013385628	0	31	-1.0	-52.97	301.16	8.45	-44.52
O=C([O-])C1=CC2=C(NCCC3=CC(Cl)=CC=C3Cl)N=CNC2=N1	REAL300013385629	0	34	-1.0	-74.86	329.84	9.66	-65.20
O=C([O-])C1=CC=CC(N2CCCC(CCC(F)(F)F)C2)=N1	REAL300013385630	0	37	-1.0	-57.05	307.47	8.13	-48.92
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=CN=C1N1CCCC(CCC(F)(F)F)C1	REAL300013385631	1	37	-1.0	-50.72	308.16	8.96	-41.76
O=C([O-])C1=CN=C(N2CCCC(CCC(F)(F)F)C2)C(Cl)=C1	REAL300013385632	0	37	-1.0	-43.04	326.34	8.67	-34.37
O=C([O-])C1=CC=CC(N2CCCC(CCC(F)(F)F)C2)=N1	REAL300013385633	0	37	-1.0	-57.05	307.47	8.13	-48.92
O=C([O-])C1=CC=CC(N2CCCC(CCC(F)(F)F)C2)=N1	REAL300013385634	0	37	-1.0	-57.05	307.47	8.13	-48.92
O=C([O-])C1=CC2=C(N3CCCC(CCC(F)(F)F)C3)N=CNC2=N1	REAL300013385635	0	40	-1.0	-76.19	332.87	9.91	-66.28
CC(C)(C)C1CC(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385636	0	43	-1.0	-74.54	340.04	9.26	-65.28
O=C([O-])C1=CN=C(NCCCNS(=O)(=O)C2CC2)C(Cl)=C1	REAL300013385637	0	36	-1.0	-51.08	335.72	3.29	-47.79
O=C([O-])C1=CC2=C(NCCCNS(=O)(=O)C3CC3)N=CNC2=N1	REAL300013385638	0	39	-1.0	-84.16	348.90	3.64	-80.52
CC1(C)CC(CCNC2=C3C=C(C(=O)[O-])N=C3NC=N2)CO1	REAL300013385639	0	41	-1.0	-75.95	336.49	7.26	-68.69
CC1=C(CCNC2=CC=CC(C(=O)[O-])=N2)C(C(F)(F)F)=CO1	REAL300013385640	0	34	-1.0	-55.13	309.81	7.23	-47.90
CC1=C(CCNC2=NC=CC=C2C(=O)[O-])C(C(F)(F)F)=CO1	REAL300013385641	0	34	-1.0	-48.83	305.85	7.78	-41.05
CC1=C(CCNC2=NC=C(C(=O)[O-])C=C2Cl)C(C(F)(F)F)=CO1	REAL300013385642	0	34	-1.0	-46.72	325.82	8.12	-38.60
CC1=C(CCNC2=CC=CC(C(=O)[O-])=N2)C(C(F)(F)F)=CO1	REAL300013385643	0	34	-1.0	-55.13	309.81	7.23	-47.90
CC1=C(CCNC2=CC=CC(C(=O)[O-])=N2)C(C(F)(F)F)=CO1	REAL300013385644	0	34	-1.0	-55.13	309.81	7.23	-47.90
CC1=C(CCNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C(C(F)(F)F)=CO1	REAL300013385645	0	37	-1.0	-77.06	338.49	8.44	-68.62
O=C([O-])C1=CN=C(NCC23CCCC2C3(F)F)C(Cl)=C1	REAL300013385646	0	32	-1.0	-43.88	289.55	8.20	-35.68
O=C([O-])C1=CC2=C(NCC34CCCC3C4(F)F)N=CNC2=N1	REAL300013385647	0	35	-1.0	-77.09	302.37	8.52	-68.57
NC(=O)CC1COC(CNC2=NC=C(C(=O)[O-])C=C2Cl)C1	REAL300013385648	0	36	-1.0	-51.27	317.57	2.32	-48.95
NC(=O)CC1COC(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385649	0	39	-1.0	-87.22	330.74	2.68	-84.54
O=C([O-])C1=CC=CC(N2CCOC(C3=NOC(C4CCCC4)=N3)C2)=N1	REAL300013385650	0	44	-1.0	-62.82	357.88	4.99	-57.83
O=C([O-])C1=CC=CN=C1N1CCOC(C2=NOC(C3CCCC3)=N2)C1	REAL300013385651	0	44	-1.0	-53.41	358.26	5.86	-47.55
O=C([O-])C1=CN=C(N2CCOC(C3=NOC(C4CCCC4)=N3)C2)C(Cl)=C1	REAL300013385652	0	44	-1.0	-45.18	376.39	5.56	-39.62
O=C([O-])C1=CC=CC(N2CCOC(C3=NOC(C4CCCC4)=N3)C2)=N1	REAL300013385653	0	44	-1.0	-62.82	357.88	4.99	-57.83
O=C([O-])C1=CC=CC(N2CCOC(C3=NOC(C4CCCC4)=N3)C2)=N1	REAL300013385654	0	44	-1.0	-62.82	357.88	4.99	-57.83
O=C([O-])C1=CC2=C(N3CCOC(C4=NOC(C5CCCC5)=N4)C3)N=CNC2=N1	REAL300013385655	0	47	-1.0	-76.16	383.56	6.84	-69.32
CCC1CCCC(CNC2=NC=C(C(=O)[O-])C=C2Cl)CC1	REAL300013385656	0	43	-1.0	-42.74	336.37	9.71	-33.03
CCC1CCCC(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)CC1	REAL300013385657	0	46	-1.0	-74.60	349.46	10.00	-64.60
O=C([O-])C1=CC=CC(N2CCCC(C(=O)N3CC4CCC3C4)C2)=N1	REAL300013385658	0	46	-1.0	-70.93	355.76	8.32	-62.61
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=CN=C1N1CCCC(C(=O)N2CC3CCC2C3)C1	REAL300013385659	1	46	-1.0	-54.30	352.55	9.03	-45.27
O=C([O-])C1=CN=C(N2CCCC(C(=O)N3CC4CCC3C4)C2)C(Cl)=C1	REAL300013385660	0	46	-1.0	-50.39	374.09	8.98	-41.41
O=C([O-])C1=CC=CC(N2CCCC(C(=O)N3CC4CCC3C4)C2)=N1	REAL300013385661	0	46	-1.0	-70.93	355.76	8.32	-62.61
O=C([O-])C1=CC=CC(N2CCCC(C(=O)N3CC4CCC3C4)C2)=N1	REAL300013385662	0	46	-1.0	-70.93	355.76	8.32	-62.61
O=C([O-])C1=CC2=C(N3CCCC(C(=O)N4CC5CCC4C5)C3)N=CNC2=N1	REAL300013385663	0	49	-1.0	-89.69	377.95	10.04	-79.65
O=C([O-])C1=CC=CC(N2CCN(C(=O)CC3=CC=CC(F)=C3)CC2)=N1	REAL300013385664	0	42	-1.0	-64.07	350.83	8.44	-55.63
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O=C([O-])C1=CC=CN=C1N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1	REAL300013385665	1	42	-1.0	-53.38	351.74	9.25	-44.13
O=C([O-])C1=CN=C(N2CCN(C(=O)CC3=CC=CC(F)=C3)CC2)C(Cl)=C1	REAL300013385666	0	42	-1.0	-47.44	369.88	8.95	-38.49
O=C([O-])C1=CC=CC(N2CCN(C(=O)CC3=CC=CC(F)=C3)CC2)=N1	REAL300013385667	0	42	-1.0	-64.07	350.83	8.44	-55.63
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O=C([O-])C1=CC2=C(N3CCN(C(=O)CC4=CC=CC(F)=C4)CC3)N=CNC2=N1	REAL300013385669	0	45	-1.0	-77.70	376.35	10.27	-67.43
CN1N=CC=C1C1CN(C2=CC=CC(C(=O)[O-])=N2)CCN1CC1=CC=CC=C1	REAL300013385670	0	50	-1.0	-59.39	399.60	8.03	-51.36
CN1N=CC=C1C1CN(C2=NC=CC=C2C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300013385671	0	50	-1.0	-50.61	399.37	8.86	-41.75
CN1N=CC=C1C1CN(C2=CC=CC(C(=O)[O-])=N2)CCN1CC1=CC=CC=C1	REAL300013385672	0	50	-1.0	-59.39	399.60	8.03	-51.36
CN1N=CC=C1C1CN(C2=CC=CC(C(=O)[O-])=N2)CCN1CC1=CC=CC=C1	REAL300013385673	0	50	-1.0	-59.39	399.60	8.03	-51.36
O=C([O-])C1=CN=C(NCC2=CC=CC(N3C=CC=N3)=N2)C(Cl)=C1	REAL300013385674	0	34	-1.0	-48.09	320.37	8.05	-40.04
O=C([O-])C1=CC2=C(NCC3=CC=CC(N4C=CC=N4)=N3)N=CNC2=N1	REAL300013385675	0	37	-1.0	-81.72	333.54	8.38	-73.34
O=C([O-])C1=CN=C(NCCC2=CC=C(CO)C=C2)C(Cl)=C1	REAL300013385676	0	35	-1.0	-46.78	318.99	5.73	-41.05
O=C([O-])C1=CC2=C(NCCC3=CC=C(CO)C=C3)N=CNC2=N1	REAL300013385677	0	38	-1.0	-77.59	332.17	6.07	-71.52
O=C([O-])C1=CC=CC(NCC2(C3=CC=CC=N3)CC3(CCC3)C2)=N1	REAL300013385678	0	44	-1.0	-58.32	354.70	9.41	-48.91
O=C([O-])C1=CC=CN=C1NCC1(C2=CC=CC=N2)CC2(CCC2)C1	REAL300013385679	0	44	-1.0	-52.15	350.41	9.92	-42.23
O=C([O-])C1=CN=C(NCC2(C3=CC=CC=N3)CC3(CCC3)C2)C(Cl)=C1	REAL300013385680	0	44	-1.0	-45.07	371.22	10.21	-34.86
O=C([O-])C1=CC=CC(NCC2(C3=CC=CC=N3)CC3(CCC3)C2)=N1	REAL300013385681	0	44	-1.0	-58.32	354.70	9.41	-48.91
O=C([O-])C1=CC=CC(NCC2(C3=CC=CC=N3)CC3(CCC3)C2)=N1	REAL300013385682	0	44	-1.0	-58.32	354.70	9.41	-48.91
O=C([O-])C1=CC2=C(NCC3(C4=CC=CC=N4)CC4(CCC4)C3)N=CNC2=N1	REAL300013385683	0	47	-1.0	-78.98	382.91	10.58	-68.40
C[C@H](NC1=C2C=C(C(=O)[O-])N=C2NC=N1)C1=CC=CC=C1F	REAL300013385684	0	34	-1.0	-73.38	302.07	9.09	-64.29
N#CC1=CC=C([C@H]2C[C@H](NC3=NC=C(C(=O)[O-])C=C3Cl)C2)C=C1	REAL300013385685	0	36	-1.0	-47.14	329.13	10.04	-37.10
N#CC1=CC=C([C@H]2C[C@H](NC3=C4C=C(C(=O)[O-])N=C4NC=N3)C2)C=C1	REAL300013385686	0	39	-1.0	-79.30	342.32	10.38	-68.92
CCOC(=O)C(F)(CNC1=NC=C(C(=O)[O-])C=C1Cl)C(C)C	REAL300013385687	0	39	-1.0	-44.74	336.55	8.28	-36.46
CCOC(=O)C(F)(CNC1=C2C=C(C(=O)[O-])N=C2NC=N1)C(C)C	REAL300013385688	0	42	-1.0	-80.26	352.48	8.62	-71.64
O=C([O-])C1=CC=CC(NC(C2=CC(Cl)=CC=C2Cl)C2CC2)=N1	REAL300013385689	0	35	-1.0	-52.01	327.33	10.14	-41.87
O=C([O-])C1=CN=C(NC(C2=CC(Cl)=CC=C2Cl)C2CC2)C(Cl)=C1	REAL300013385690	0	35	-1.0	-43.49	335.27	11.18	-32.31
O=C([O-])C1=CC=CC(NC(C2=CC(Cl)=CC=C2Cl)C2CC2)=N1	REAL300013385691	0	35	-1.0	-52.01	327.33	10.14	-41.87
O=C([O-])C1=CC=CC(NC(C2=CC(Cl)=CC=C2Cl)C2CC2)=N1	REAL300013385692	0	35	-1.0	-52.01	327.33	10.14	-41.87
O=C([O-])C1=CC2=C(NC(C3=CC(Cl)=CC=C3Cl)C3CC3)N=CNC2=N1	REAL300013385693	0	38	-1.0	-74.77	353.82	11.90	-62.87
CC1(C)CC2=CC=CC(CNC3=NC=C(C(=O)[O-])C=C3Cl)=C2O1	REAL300013385694	0	39	-1.0	-47.23	341.89	8.83	-38.40
CC1(C)CC2=CC=CC(CNC3=C4C=C(C(=O)[O-])N=C4NC=N3)=C2O1	REAL300013385695	0	42	-1.0	-78.32	355.07	9.16	-69.16
O=C([O-])C1=CN=C(N2CC[C@@H]3C(=O)OC[C@@]32CO)C(Cl)=C1	REAL300013385696	0	33	-1.0	-43.80	282.79	3.37	-40.43
O=C([O-])C1=CC2=C(N3CC[C@@H]4C(=O)OC[C@@]43CO)N=CNC2=N1	REAL300013385697	0	36	-1.0	-78.33	298.62	5.07	-73.26
CC1=CC=CC=C1CCCNC1=NC=C(C(=O)[O-])C=C1Cl	REAL300013385698	0	37	-1.0	-44.22	323.02	9.65	-34.57
CC1=CC=CC=C1CCCNC1=C2C=C(C(=O)[O-])N=C2NC=N1	REAL300013385699	0	40	-1.0	-76.45	336.22	9.99	-66.46
CC1NC(=O)OC12CCN(C1=NC=C(C(=O)[O-])C=C1Cl)C2	REAL300013385700	0	34	-1.0	-50.59	288.38	2.90	-47.69
CC1NC(=O)OC12CCN(C1=C3C=C(C(=O)[O-])N=C3NC=N1)C2	REAL300013385701	0	37	-1.0	-86.86	304.54	4.23	-82.63
CC(C)(C)[C@@H]1C[C@H](NC2=NC=C(C(=O)[O-])C=C2Cl)C(=O)N1	REAL300013385702	0	38	-1.0	-52.01	319.48	5.32	-46.69
CC(C)(C)[C@@H]1C[C@H](NC2=C3C=C(C(=O)[O-])N=C3NC=N2)C(=O)N1	REAL300013385703	0	41	-1.0	-79.91	332.71	5.64	-74.27
CC(C)CC1=CC(CNC2=NC=C(C(=O)[O-])C=C2Cl)=NO1	REAL300013385704	0	36	-1.0	-44.77	321.98	7.81	-36.96
CC(C)CC1=CC(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)=NO1	REAL300013385705	0	39	-1.0	-77.64	336.20	8.20	-69.44
CS(=O)(=O)C1=C2CN(C3=CC=CC(C(=O)[O-])=N3)CCN2N=C1	REAL300013385706	0	35	-1.0	-57.83	308.41	1.53	-56.30
CS(=O)(=O)C1=C2CN(C3=NC=CC=C3C(=O)[O-])CCN2N=C1	REAL300013385707	0	35	-1.0	-51.74	307.49	2.94	-48.80
CS(=O)(=O)C1=C2CN(C3=NC=C(C(=O)[O-])C=C3Cl)CCN2N=C1	REAL300013385708	0	35	-1.0	-47.68	325.83	2.62	-45.06
CS(=O)(=O)C1=C2CN(C3=CC=CC(C(=O)[O-])=N3)CCN2N=C1	REAL300013385709	0	35	-1.0	-57.83	308.41	1.53	-56.30
CS(=O)(=O)C1=C2CN(C3=CC=CC(C(=O)[O-])=N3)CCN2N=C1	REAL300013385710	0	35	-1.0	-57.83	308.41	1.53	-56.30
CS(=O)(=O)C1=C2CN(C3=C4C=C(C(=O)[O-])N=C4NC=N3)CCN2N=C1	REAL300013385711	0	38	-1.0	-80.82	333.26	3.91	-76.91
CC1=CC(CNC2=CC=CC(C(=O)[O-])=N2)=CN=C1Br	REAL300013385712	0	30	-1.0	-55.85	283.74	6.03	-49.82
CC1=CC(CNC2=NC=CC=C2C(=O)[O-])=CN=C1Br	REAL300013385713	0	30	-1.0	-46.83	279.79	6.57	-40.26
CC1=CC(CNC2=NC=C(C(=O)[O-])C=C2Cl)=CN=C1Br	REAL300013385714	0	30	-1.0	-44.26	299.24	6.90	-37.36
CC1=CC(CNC2=CC=CC(C(=O)[O-])=N2)=CN=C1Br	REAL300013385715	0	30	-1.0	-55.85	283.74	6.03	-49.82
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CC1=C(CNC2=NC=C(C(=O)[O-])C=C2Cl)N=C(C2=CC=CC=C2)O1	REAL300013385720	0	37	-1.0	-47.30	341.04	6.77	-40.53
CC1=C(CNC2=CC=CC(C(=O)[O-])=N2)N=C(C2=CC=CC=C2)O1	REAL300013385721	0	37	-1.0	-59.07	325.55	5.92	-53.15
CC1=C(CNC2=CC=CC(C(=O)[O-])=N2)N=C(C2=CC=CC=C2)O1	REAL300013385722	0	37	-1.0	-59.07	325.55	5.92	-53.15
CC1=C(CNC2=C3C=C(C(=O)[O-])N=C3NC=N2)N=C(C2=CC=CC=C2)O1	REAL300013385723	0	40	-1.0	-80.38	355.12	7.15	-73.23
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=CC=CC(C(=O)[O-])=N3)C2)=C1	REAL300013385724	0	41	-1.0	-61.76	347.04	9.32	-52.44
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=NC=CC=C3C(=O)[O-])C2)=C1	REAL300013385725	0	41	-1.0	-55.68	343.59	9.96	-45.72
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=NC=C(C(=O)[O-])C=C3Cl)C2)=C1	REAL300013385726	0	41	-1.0	-48.61	363.11	10.30	-38.31
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=CC=CC(C(=O)[O-])=N3)C2)=C1	REAL300013385727	0	41	-1.0	-61.76	347.04	9.32	-52.44
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=CC=CC(C(=O)[O-])=N3)C2)=C1	REAL300013385728	0	41	-1.0	-61.76	347.04	9.32	-52.44
COC(=O)C1=CC=CC([C@H]2C[C@H](NC3=C4C=C(C(=O)[O-])N=C4NC=N3)C2)=C1	REAL300013385729	0	44	-1.0	-83.92	376.31	10.63	-73.29
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CCOC(=O)CC1CCCN(C2=NC=C(C(=O)[O-])C=C2Cl)C1	REAL300013385737	0	40	-1.0	-43.19	341.13	8.57	-34.62
CCOC(=O)CC1CCCN(C2=C3C=C(C(=O)[O-])N=C3NC=N2)C1	REAL300013385738	0	43	-1.0	-78.00	348.24	9.71	-68.29
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CCOC(=O)C1CC12CCN(C1=CC=CC(C(=O)[O-])=N1)CC2	REAL300013385754	0	41	-1.0	-60.25	334.89	8.68	-51.57
CCOC(=O)C1CC12CCN(C1=[NH+]C=CC=C1C(=O)[O-])CC2	REAL300013385755	0	42	0.0	-51.28	337.27	9.92	-41.36
CCOC(=O)C1CC12CCN(C1=NC=CC=C1C(=O)[O-])CC2	REAL300013385755	1	41	-1.0	-52.46	336.01	9.47	-42.99
CCOC(=O)C1CC12CCN(C1=NC=C(C(=O)[O-])C=C1Cl)CC2	REAL300013385756	0	41	-1.0	-44.14	351.20	9.05	-35.09
CCOC(=O)C1CC12CCN(C1=CC=CC(C(=O)[O-])=N1)CC2	REAL300013385757	0	41	-1.0	-60.25	334.89	8.68	-51.57
CCOC(=O)C1CC12CCN(C1=CC=CC(C(=O)[O-])=N1)CC2	REAL300013385758	0	41	-1.0	-60.25	334.89	8.68	-51.57
CCOC(=O)C1CC12CCN(C1=C3C=C(C(=O)[O-])N=C3NC=N1)CC2	REAL300013385759	0	44	-1.0	-74.86	357.48	10.33	-64.53
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CC1=C(C)C(N2CCC(C(=O)[O-])C2)=NN2C1=NN=C2C(F)(F)F	REAL300013385762	0	36	-1.0	-42.24	304.69	8.23	-34.01
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COC1=CC=C(NC2=CC(N3CCC(C(=O)[O-])C3)=NC=N2)C(OC)=C1	REAL300013385771	0	44	-1.0	-50.94	356.28	6.75	-44.19
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CCOC(=O)C1=C(C)C2=CC=CC=C2N=C1N1CCC(C(=O)[O-])C1	REAL300013385773	0	43	-1.0	-56.48	344.28	9.21	-47.27
CCOC(=O)CSC1=CN=CC(N2CCC(C(=O)[O-])C2)=N1	REAL300013385774	0	37	-1.0	-46.72	325.29	5.88	-40.84
CCOC(=O)C1=CC=NC(N2CCC(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300013385775	0	36	-1.0	-52.19	307.89	7.57	-44.62
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CC1CN(C2=NC3=CC=CC=C3N=C2N2CCC(C(=O)[O-])C2)CC(C)O1	REAL300013385780	0	49	-1.0	-50.37	385.32	6.43	-43.94
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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
COC1=CC2=NC(N3CCC(C(=O)[O-])C3)=NC(N)=C2C=C1OC	REAL300013385785	1	40	-1.0	-52.96	321.45	5.28	-47.68
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CS(=O)(=O)C1=CC=CC(Br)=C1N1CCC(C(=O)[O-])C1	REAL300013385788	0	32	-1.0	-55.77	276.33	4.22	-51.55
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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
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CC(C)(C)C1=CC(N2CCC(C(=O)[O-])C2)=NC(C(C)(C)C)=N1	REAL300013385794	0	48	-1.0	-49.47	366.46	9.09	-40.38
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
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CC1=CC(N2CCC(C(=O)[O-])C2)=C(Br)C=C1[N+](=O)[O-]	REAL300013385796	0	31	-1.0	-40.49	282.57	7.92	-32.57
COC(=O)C1=CC(Cl)=CC(Cl)=C1N1CCC(C(=O)[O-])C1	REAL300013385797	0	32	-1.0	-52.15	290.78	7.97	-44.18
CCOC(=O)C1=CC(N2CCC(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300013385798	0	37	-1.0	-48.19	315.24	8.19	-40.00
CS(=O)(=O)C1=CC([N+](=O)[O-])=C(N2CCC(C(=O)[O-])C2)S1	REAL300013385799	0	31	-1.0	-50.34	295.99	3.72	-46.62
O=C([O-])C1CCN(C2=NC=C(Cl)C=C2Br)C1	REAL300013385800	0	25	-1.0	-46.51	242.11	6.06	-40.45
CC1=CC(N2CCC(C(=O)[O-])C2)=NC(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300013385801	0	39	-1.0	-50.27	334.19	9.12	-41.15
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=C(S(=O)(=O)N3CCOCC3)C=C2[N+](=O)[O-])C1	REAL300013385802	0	44	-1.0	-49.35	369.89	4.95	-44.40
O=C([O-])C1CCN(C2=CC=C(C(=O)NC3CC3)C=C2[N+](=O)[O-])C1	REAL300013385803	0	39	-1.0	-55.25	328.72	7.39	-47.86
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2[N+](=O)[O-])C1	REAL300013385804	0	34	-1.0	-51.08	321.30	5.51	-45.57
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)C1	REAL300013385805	0	32	-1.0	-46.98	293.45	3.62	-43.36
CC1=C(C#N)C2=NC3=CC=CC=C3N2C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385806	0	39	-1.0	-48.96	323.90	11.22	-37.74
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CCCC1=CC(=O)N2N=C(N3CCC(C(=O)[O-])C3)SC2=N1	REAL300013385808	0	36	-1.0	-45.58	318.18	7.58	-38.00
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CN1CCN(S(=O)(=O)C2=CC=C(N3CCC(C(=O)[O-])C3)C([N+](=O)[O-])=C2)CC1	REAL300013385810	0	48	-1.0	-48.52	394.94	4.86	-43.66
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CCN(CC)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385823	0	45	-1.0	-53.20	377.57	7.10	-46.10
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CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC=CC=C2N=N1	REAL300013385832	0	39	-1.0	-46.12	314.26	6.96	-39.16
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CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC(C)=CC(C)=C2N=C1	REAL300013385837	0	46	-1.0	-48.38	360.23	9.60	-38.78
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC(C)=CC=C2N=C1	REAL300013385838	0	43	-1.0	-52.10	340.23	8.73	-43.37
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC=CC(C)=C2N=C1	REAL300013385839	0	43	-1.0	-48.67	340.64	8.94	-39.73
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC(F)=CC(C)=C2N=C1	REAL300013385840	0	43	-1.0	-50.47	345.28	9.01	-41.46
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NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N1CCC(C(=O)[O-])C1	REAL300013385842	0	33	-1.0	-52.52	295.88	1.98	-50.54
CC(=O)C1=CC=C(S(C)(=O)=O)C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385843	0	37	-1.0	-62.41	309.72	4.45	-57.96
CCC1=C(Cl)N=C(C2=CC=CC=C2)N=C1N1CCC(C(=O)[O-])C1	REAL300013385844	0	40	-1.0	-46.29	342.36	9.95	-36.34
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
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CON(C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N1CCC(C(=O)[O-])C1	REAL300013385850	0	40	-1.0	-50.17	343.68	5.80	-44.37
CCC1=C(Cl)N=C(CS(C)(=O)=O)N=C1N1CCC(C(=O)[O-])C1	REAL300013385851	0	39	-1.0	-55.56	348.33	4.00	-51.56
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COC1=NC(N2CCCCCC2)=NC(N2CCC(C(=O)[O-])C2)=N1	REAL300013385855	0	45	-1.0	-48.85	342.63	5.87	-42.98
COC1=NC(N2CCC(C(=O)[O-])C2)=NC=C1Br	REAL300013385856	0	28	-1.0	-44.55	257.58	4.17	-40.38
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CC(C)(C)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C=N1	REAL300013385859	0	40	-1.0	-50.32	324.51	3.04	-47.28
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NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N1CCC(C(=O)[O-])C1	REAL300013385863	0	33	-1.0	-52.52	295.88	1.98	-50.54
O=C([O-])C1CCN(C2=NC=C(Br)C=C2[N+](=O)[O-])C1	REAL300013385864	0	27	-1.0	-45.70	258.34	7.04	-38.66
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CN(C)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385866	0	39	-1.0	-53.67	335.58	5.42	-48.25
NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1N1CCC(C(=O)[O-])C1	REAL300013385867	0	33	-1.0	-54.25	294.08	1.81	-52.44
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC3=C(C=C2N=C1)OCO3	REAL300013385868	0	43	-1.0	-50.09	344.91	6.77	-43.32
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)=C2N=C1	REAL300013385869	0	46	-1.0	-52.06	356.43	9.47	-42.59
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
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC=CC(OC)=C2N=C1	REAL300013385870	0	44	-1.0	-49.36	349.83	7.47	-41.89
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC(OC)=CC=C2N=C1	REAL300013385871	0	44	-1.0	-55.10	348.35	7.37	-47.73
NS(=O)(=O)C1=CC(Br)=CN=C1N1CCC(C(=O)[O-])C1	REAL300013385872	0	30	-1.0	-47.44	284.66	0.90	-46.54
O=C([O-])C1CCN(C2=NC=CC3=C(Br)C=CC=C32)C1	REAL300013385873	0	31	-1.0	-47.34	275.27	7.96	-39.38
CNS(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C(F)=C1	REAL300013385874	0	34	-1.0	-49.58	297.98	1.91	-47.67
O=C([O-])C1CCN(C2=CC=C([N+](=O)[O-])C(C3=CC=CC=C3)=N2)C1	REAL300013385875	0	37	-1.0	-50.80	314.24	9.10	-41.70
O=C([O-])C1CCN(C2=NC3=C(Cl)C=CC(Cl)=C3C=C2)C1	REAL300013385876	0	31	-1.0	-52.16	287.09	8.14	-44.02
CS(=O)(=O)C1=CC([N+](=O)[O-])=C(N2CCC(C(=O)[O-])C2)S1	REAL300013385877	0	31	-1.0	-50.34	295.99	3.72	-46.62
O=C([O-])C1CCN(C2=NC3=C(Cl)C(Cl)=CC=C3C=C2)C1	REAL300013385878	0	31	-1.0	-56.99	287.64	8.17	-48.82
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CC1=NC2=C([N+](=O)[O-])C=CC=C2C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385881	0	36	-1.0	-47.37	295.39	7.47	-39.90
NS(=O)(=O)C1=CC=CC(N2CCC(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300013385882	0	33	-1.0	-64.93	287.70	1.72	-63.21
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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
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O=C([O-])C1CCN(C2=NC3=CC(Cl)=C(Cl)C=C3N=C2)C1	REAL300013385886	0	30	-1.0	-46.92	282.84	5.93	-40.99
O=C([O-])C1CCN(C2=NN3C=C(C4=CC=CN=C4)N=C3S2)C1	REAL300013385887	0	34	-1.0	-44.49	307.16	7.88	-36.61
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
CC1=NC2=CC=C([N+](=O)[O-])C=C2C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385888	1	36	-1.0	-52.04	296.48	6.98	-45.06
COC(=O)C1=CN=C(N2CCC(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300013385889	0	34	-1.0	-47.05	295.07	6.46	-40.59
O=C([O-])C1CCN(C2=CC=NC3=CC(Br)=CN=C32)C1	REAL300013385890	0	30	-1.0	-50.00	266.81	4.91	-45.09
CC1=C([N+](=O)[O-])C=NC(N2CCC(C(=O)[O-])C2)=C1Br	REAL300013385891	0	30	-1.0	-43.88	268.96	6.77	-37.11
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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
CN1CCN(C2=CC(N3CCC(C(=O)[O-])C3)=NC=N2)CC1=O	REAL300013385895	1	40	-1.0	-51.62	317.35	5.28	-46.34
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O=C([O-])C1CCN(C2=NN3C=C(C4=CC=C(Cl)C=C4)N=C3S2)C1	REAL300013385899	0	35	-1.0	-42.23	329.05	10.21	-32.02
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
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O=C([O-])C1CCN(C2=CC=C(C(=O)N3CCS(=O)(=O)CC3)C=N2)C1	REAL300013385904	0	42	-1.0	-57.05	340.87	2.91	-54.14
O=C([O-])C1CCN(C2=NN=C(C3=CC(Br)=CC=C3F)S2)C1	REAL300013385905	0	31	-1.0	-48.93	300.57	7.17	-41.76
O=C([O-])C1CCN(C2=C(Cl)C(=O)N(CC3=CC=CC=C3Cl)N=C2)C1	REAL300013385906	0	38	-1.0	-42.55	339.06	8.38	-34.17
CC1=CC=C(C2=C3C(=NC(N4CCC(C(=O)[O-])C4)=N2)SC2=C3CCC2)C=C1	REAL300013385907	0	47	-1.0	-54.40	380.20	12.12	-42.28
COC(=O)C1=CC([N+](=O)[O-])=CC(Cl)=C1N1CCC(C(=O)[O-])C1	REAL300013385908	0	34	-1.0	-49.63	302.20	8.14	-41.49
O=C([O-])C1CCN(C2=CC=NC3=C(Cl)C=C(Br)C=C23)C1	REAL300013385909	0	31	-1.0	-41.89	292.97	7.64	-34.25
CC(C)NS(=O)(=O)C1=CC=CN=C1N1CCC(C(=O)[O-])C1	REAL300013385910	0	39	-1.0	-54.94	326.99	3.12	-51.82
COC(=O)C1=CC([N+](=O)[O-])=C(C)C=C1N1CCC(C(=O)[O-])C1	REAL300013385911	0	37	-1.0	-44.25	311.81	8.54	-35.71
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(C(F)(F)F)=NC=C2[N+](=O)[O-])C1	REAL300013385913	0	30	-1.0	-48.30	273.89	6.46	-41.84
CC(C)CC1=NC=NC(N2CCC(C(=O)[O-])C2)=C1I	REAL300013385914	0	36	-1.0	-45.11	303.23	8.23	-36.88
N#CC1=CC(Cl)=CC(Br)=C1N1CCC(C(=O)[O-])C1	REAL300013385915	0	27	-1.0	-47.22	260.75	6.89	-40.33
O=C([O-])C1CCN(C2=CC(C(F)(F)C(F)(F)F)=NC=C2[N+](=O)[O-])C1	REAL300013385916	0	33	-1.0	-44.17	307.43	7.94	-36.23
O=C([O-])C1CCN(C2=CC(S(=O)(=O)N3CCCC3)=CC=N2)C1	REAL300013385917	0	40	-1.0	-54.07	331.32	3.37	-50.70
O=C([O-])C1CCN(C2=CC(C3CC3)=NC3=C(Br)C=CC=C23)C1	REAL300013385918	0	38	-1.0	-45.50	325.75	9.16	-36.34
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
O=C([O-])C1CCN(C2=NC3=CC(Cl)=CC(Cl)=C3O2)C1	REAL300013385919	0	28	-1.0	-43.84	272.08	4.00	-39.84
CCC(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C(S(N)(=O)=O)=C1	REAL300013385920	0	39	-1.0	-53.66	330.76	2.59	-51.07
O=C([O-])C1CCN(C2=CC=C(C3=CC=C(Br)S3)N=N2)C1	REAL300013385921	0	31	-1.0	-42.72	294.58	6.56	-36.16
CN(C)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C(S(N)(=O)=O)=C1	REAL300013385922	0	42	-1.0	-55.73	363.28	-0.69	-56.42
O=C([O-])C1CCN(C2=NC=NN3C(Br)=CC=C23)C1	REAL300013385923	0	28	-1.0	-42.76	256.70	7.82	-34.94
O=C([O-])C1CCN(C2=NC3=CC=C([N+](=O)[O-])C=C3C(=O)N2)C1	REAL300013385924	0	33	-1.0	-45.75	291.49	8.20	-37.55
N#CC1=C(N2CCC(C(=O)[O-])C2)C2=CC(F)=C(F)C(F)=C2N=C1	REAL300013385925	0	32	-1.0	-46.51	283.16	6.45	-40.06
COC1=CC2=C(N3CCC(C(=O)[O-])C3)C(C#N)=CN=C2C(OC)=C1	REAL300013385926	0	40	-1.0	-53.56	323.08	4.91	-48.65
CC1=C(Br)C2=NC=C(C#N)C(N3CCC(C(=O)[O-])C3)=C2C=C1	REAL300013385927	0	35	-1.0	-48.77	302.81	7.52	-41.25
O=C([O-])C1CCN(C2=CC=C([N+](=O)[O-])C(C3=CC=C(F)C=C3)=N2)C1	REAL300013385928	0	37	-1.0	-48.69	320.68	9.18	-39.51
CCCOC1=CC=CC2=C(N3CCC(C(=O)[O-])C3)C=CN=C12	REAL300013385929	0	41	-1.0	-47.75	327.98	7.50	-40.25
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
COC(=O)C1=CC(C)=NC(N2CCC(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300013385931	0	36	-1.0	-52.15	307.58	7.23	-44.92
CN1C(=O)N(C)C2=CC(N3CCC(C(=O)[O-])C3)=C([N+](=O)[O-])C=C21	REAL300013385932	0	38	-1.0	-55.48	318.70	8.19	-47.29
O=C([O-])C1CCN(C2=CC=NC3=C(Br)C=CC(F)=C23)C1	REAL300013385933	0	31	-1.0	-45.52	280.94	7.76	-37.76
CCOC(=O)C1=NC(N2CCC(C(=O)[O-])C2)=CC(C(C)(C)C)=N1	REAL300013385934	0	45	-1.0	-52.37	363.03	8.11	-44.26
CC1=CC2=C(N3CCC(C(=O)[O-])C3)C(C#N)=CN=C2C(Cl)=C1	REAL300013385935	0	35	-1.0	-49.99	301.74	7.51	-42.48
CS(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C(C(F)(F)F)=C1	REAL300013385936	0	35	-1.0	-52.21	313.07	4.76	-47.45
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
O=C([O-])C1CCN(C2=CC(C(F)F)=NC3=CC=C(Cl)C=C32)C1	REAL300013385938	0	34	-1.0	-46.34	299.02	7.18	-39.16
O=C([O-])C1CCN(C2=NC3=CC(Br)=CC=C3C=C2)C1	REAL300013385939	0	31	-1.0	-53.81	277.23	7.80	-46.01
COCC1=NC2=CC=C(F)C=C2C(N2CCC(C(=O)[O-])C2)=C1	REAL300013385940	0	38	-1.0	-49.08	307.14	5.76	-43.32
O=C([O-])C1CCN(C2=CC3=NC4=C(CCCC4)C(Cl)=C3C=C2)C1	REAL300013385941	0	41	-1.0	-49.45	330.25	8.70	-40.75
CS(=O)(=O)C1=CC(S(N)(=O)=O)=CC=C1N1CCC(C(=O)[O-])C1	REAL300013385942	0	37	-1.0	-61.39	324.65	-0.90	-62.29
CC1=CC(N2CCC(C(=O)[O-])C2)=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300013385943	0	34	-1.0	-40.51	296.80	8.45	-32.06
O=C([O-])C1CCN(C2=NC=C(Br)C=C2[N+](=O)[O-])C1	REAL300013385944	0	27	-1.0	-45.70	258.34	7.04	-38.66
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=CC=C(F)C(F)=C2N=C1	REAL300013385945	0	40	-1.0	-47.95	331.41	8.23	-39.72
CCOC(=O)C1=C(N2CCC(C(=O)[O-])C2)C2=C(F)C=CC(F)=C2N=C1	REAL300013385946	0	40	-1.0	-54.69	325.08	8.09	-46.60
CC1=CC(N2CCC(C(=O)[O-])C2)=C([N+](=O)[O-])C=C1C(F)(F)F	REAL300013385947	0	34	-1.0	-42.63	295.58	8.92	-33.71
O=C([O-])C1CCN(C2=CC=C(I)C=C2[N+](=O)[O-])C1	REAL300013385948	0	28	-1.0	-48.15	268.63	8.49	-39.66
O=C([O-])C1CCN(C2=C(Br)C(=O)N(C3=CC=CC=N3)N=C2)C1	REAL300013385949	0	34	-1.0	-48.97	299.40	7.27	-41.70
CC1=CN=C(N2CCC(C(=O)[O-])C2)N=C1C1=CC=CC=C1F	REAL300013385950	0	37	-1.0	-60.57	308.76	8.56	-52.01
CCOC(=O)C1=C(Cl)C2=CC=C(N3CCC(C(=O)[O-])C3)C(Cl)=C2N=C1	REAL300013385951	0	40	-1.0	-49.89	350.70	8.20	-41.69
CS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1N1CCC(C(=O)[O-])C1	REAL300013385952	0	34	-1.0	-53.11	298.68	4.81	-48.30
O=C([O-])C1CCN(C2=CC=C(I)C=N2)C1	REAL300013385953	0	25	-1.0	-47.55	237.58	5.85	-41.70
COC(=O)CC1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385954	0	37	-1.0	-53.46	318.14	8.84	-44.62
O=C([O-])C1CCN(C2=NC=NC3=CC(Br)=CC=C32)C1	REAL300013385955	0	30	-1.0	-44.44	273.41	7.56	-36.88
O=C([O-])C1CCN(C2=CC=NC3=CC(F)=C(Br)C=C32)C1	REAL300013385956	0	31	-1.0	-43.20	282.33	7.07	-36.13
O=C([O-])C1CCN(C2=NC3=C(Br)C=CC(Cl)=C3C=C2)C1	REAL300013385957	0	31	-1.0	-51.98	291.49	8.26	-43.72
COC1=CC2=CC(N3CCC(C(=O)[O-])C3)=NC(Cl)=C2C=C1OC	REAL300013385958	0	39	-1.0	-46.67	328.22	6.11	-40.56
O=C([O-])C1CCN(C2=NC=C(Br)C=C2C(F)(F)F)C1	REAL300013385959	0	28	-1.0	-45.57	270.67	6.88	-38.69
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
O=C([O-])C1CCN(C2=NC=CC3=CC(C(F)(F)F)=CC=C32)C1	REAL300013385961	0	34	-1.0	-48.70	294.53	8.33	-40.37
O=C([O-])C1CCN(C2=NC(C(F)(F)F)=CC=C2I)C1	REAL300013385962	0	28	-1.0	-48.12	277.92	7.32	-40.80
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
COC1=CC2=NC=C([N+](=O)[O-])C(N3CCC(C(=O)[O-])C3)=C2C=C1	REAL300013385964	0	37	-1.0	-41.84	299.86	6.54	-35.30
O=C([O-])C1CCN(C2=NC(C3=CC=C([N+](=O)[O-])C=C3)=CS2)C1	REAL300013385965	0	34	-1.0	-45.05	306.99	7.76	-37.29
O=C([O-])C1CCN(C2=NC=CC3=CC(Br)=CC=C32)C1	REAL300013385966	0	31	-1.0	-48.71	277.24	7.94	-40.77
O=C([O-])C1CCN(C2=NC=C(C3=CC=C(Cl)C=C3)S2)C1	REAL300013385967	0	32	-1.0	-44.61	294.88	7.54	-37.07
NS(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385968	0	33	-1.0	-55.71	295.01	2.34	-53.37
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)N3CCCCCC3)C=C2[N+](=O)[O-])C1	REAL300013385969	0	49	-1.0	-46.92	392.95	8.29	-38.63
O=C([O-])C1CCN(C2=CC=C([N+](=O)[O-])C=C2S(=O)(=O)N2CCOCC2)C1	REAL300013385970	0	44	-1.0	-52.85	358.41	5.10	-47.75
O=C([O-])C1CCN(C2=C(Cl)C(=O)N(C3=CC=CC=C3)N=C2)C1	REAL300013385971	0	35	-1.0	-45.16	303.57	7.41	-37.75
CC1=NC(N2CCC(C(=O)[O-])C2)=C2C(=N1)SC1=C2CCC1	REAL300013385972	0	37	-1.0	-48.02	311.49	7.74	-40.28
O=C([O-])C1CCN(C2=C3C(C4=CC=CC=C4)=CSC3=NC=N2)C1	REAL300013385973	0	37	-1.0	-48.04	317.30	10.74	-37.30
CC1CCC2=C(C1)SC1=NC=NC(N3CCC(C(=O)[O-])C3)=C12	REAL300013385974	0	40	-1.0	-46.22	324.81	9.87	-36.35
O=C([O-])C1CCN(C2=C3C=C(C4=CC=CC=C4)SC3=NC=N2)C1	REAL300013385975	0	37	-1.0	-46.86	311.81	8.73	-38.13
CC1=CC=C(C2=CSC3=NC=NC(N4CCC(C(=O)[O-])C4)=C23)C=C1	REAL300013385976	0	40	-1.0	-48.54	338.71	11.43	-37.11
COC1=CC=C(C2=CSC3=NC=NC(N4CCC(C(=O)[O-])C4)=C23)C=C1	REAL300013385977	0	41	-1.0	-48.20	346.75	10.06	-38.14
CC1=NC(N2CCC(C(=O)[O-])C2)=C2C=C(C3=CC=CC=C3)SC2=N1	REAL300013385978	0	40	-1.0	-47.46	333.64	8.69	-38.77
O=C([O-])C1CCN(C2=NC(C3=CC=CS3)=NC3=CC=CC=C32)C1	REAL300013385979	0	37	-1.0	-53.69	322.23	9.13	-44.56
O=C([O-])C1CCN(C2=C3C(=NC(C4=CC=CN=C4)=N2)SC2=C3CCCC2)C1	REAL300013385980	0	46	-1.0	-50.88	378.19	10.79	-40.09
CCOC(=O)C1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=C(C)N=C2S1	REAL300013385981	0	42	-1.0	-46.40	354.61	9.35	-37.05
O=C([O-])C1CCN(C2=C(Cl)C(=O)N(CC3=CC=CC=C3)N=C2)C1	REAL300013385982	0	38	-1.0	-43.37	326.61	7.86	-35.51
CC1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=C(C3=CC=CN=C3)N=C2S1	REAL300013385983	0	42	-1.0	-51.93	352.60	9.49	-42.44
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)N3CCOCC3)C=N2)C1	REAL300013385984	0	41	-1.0	-48.29	336.50	1.72	-46.57
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)N3CCCCC3)C=N2)C1	REAL300013385985	0	43	-1.0	-52.73	347.03	4.99	-47.74
O=C([O-])C1CCN(C2=CC=C(S(=O)(=O)N3CCCC3)C=N2)C1	REAL300013385986	0	40	-1.0	-52.81	331.84	4.14	-48.67
CN1CCN(S(=O)(=O)C2=CC=C(N3CCC(C(=O)[O-])C3)N=C2)CC1	REAL300013385987	0	45	-1.0	-47.65	361.54	1.62	-46.03
CCN(CC)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)N=C1	REAL300013385988	0	42	-1.0	-51.96	346.71	4.46	-47.50
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)N=C1	REAL300013385989	0	46	-1.0	-53.80	380.48	6.93	-46.87
CC(C)N(C(C)C)S(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)N=C1	REAL300013385990	0	48	-1.0	-51.72	373.52	5.63	-46.09
O=C([O-])C1CCN(C2=NC3=CC=CC=C3N=C2[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL300013385991	0	44	-2.0	-118.57	377.84	5.74	-112.83
COC(=O)C1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=C(C)N=C2S1	REAL300013385992	0	39	-1.0	-46.70	332.74	8.42	-38.28
O=C([O-])C1CCN(C2=C3C(=NC(C4=CC=CN=C4)=N2)SC2=C3CCC2)C1	REAL300013385993	0	43	-1.0	-52.22	363.72	9.37	-42.85
CC1=NC(N2CCC(C(=O)[O-])C2)=C2C(C3=CC=CC=C3)=CSC2=N1	REAL300013385994	0	40	-1.0	-48.50	339.19	10.69	-37.81
CCOC(=O)C1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=C(CN(C)C)N=C2S1	REAL300013385995	0	50	-1.0	-46.68	410.19	8.14	-38.54
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
CC1=NC(N2CCC(C(=O)[O-])C2)=C2C(C3=CC=CS3)=CSC2=N1	REAL300013385996	0	37	-1.0	-48.95	330.31	9.97	-38.98
O=C([O-])C1CCN(C2=NC(C3=CC=CC=C3)=NC3=CC=CC=C32)C1	REAL300013385997	0	40	-1.0	-54.67	330.48	10.25	-44.42
O=C([O-])C1CCN(C2=NC(C3=CC=CN=C3)=NC3=CC=CC=C32)C1	REAL300013385998	0	39	-1.0	-54.91	325.54	8.48	-46.43
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
CN(C)CCNS(=O)(=O)C1=CC=C(N2CCC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300013385999	1	47	-1.0	-54.27	393.92	3.24	-51.03
CCOC(=O)C1=C(C)C2=C(N3CCC(C(=O)[O-])C3)N=CN=C2S1	REAL300013386000	0	39	-1.0	-47.95	332.88	9.41	-38.54
O=C([O-])C1CCN(C(=O)NC2=CC=C(C(F)(F)F)C=C2Br)CC1	REAL300013458655	0	36	-1.0	-46.50	323.50	8.64	-37.86
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CC1=CC(Cl)=CC(C)=C1NC(=O)N1CCC(OCC(=O)[O-])CC1	REAL300013458960	0	43	-1.0	-50.21	353.73	8.88	-41.33
CC1=CC(Cl)=CC(C)=C1NC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300013458961	0	42	-1.0	-47.44	345.37	7.94	-39.50
CC1=CC(Cl)=CC(C)=C1NC(=O)NC1CCCC(C(=O)[O-])C1	REAL300013458962	0	42	-1.0	-45.54	341.52	8.47	-37.07
CC1=CC(Cl)=CC(C)=C1NC(=O)NCC1(C(=O)[O-])CCCOC1	REAL300013458963	0	43	-1.0	-43.26	347.87	6.63	-36.63
CC1=CC(Cl)=CC(C)=C1NC(=O)NCC1(C(=O)[O-])CCOC1	REAL300013458964	0	40	-1.0	-43.93	332.68	5.60	-38.33
CC1=CC(Cl)=CC(C)=C1NC(=O)N1C2CCC1C(C(=O)[O-])C2	REAL300013458965	0	40	-1.0	-60.37	335.29	9.61	-50.76
CC1=CC(Cl)=CC(C)=C1NC(=O)NCC1=CC=C(CC(C)(C)C(=O)[O-])C=C1	REAL300013458966	0	51	-1.0	-49.31	415.76	10.50	-38.81
CC1=CC(Cl)=CC(C)=C1NC(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300013458967	0	37	-1.0	-47.94	321.59	7.44	-40.50
CC1=CC(Cl)=CC(C)=C1NC(=O)N1CC(C(=O)[O-])C2(CCC2)C1	REAL300013458968	0	43	-1.0	-43.79	348.91	9.49	-34.30
CC1=CC(Cl)=CC(C)=C1NC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)C1	REAL300013458969	0	39	-1.0	-43.49	339.51	8.48	-35.01
CC1=CC(Cl)=CC(C)=C1NC(=O)N1CCOC(C)(C(=O)[O-])C1	REAL300013458970	0	40	-1.0	-52.59	330.92	8.16	-44.43
COC1CC(C(=O)[O-])CN(C(=O)NC2=C(C)C=C(Cl)C=C2C)C1	REAL300013458971	0	43	-1.0	-54.92	354.86	8.05	-46.87
CC1=CC(Cl)=CC(C)=C1NC(=O)NC1=CC=C2C(=C1)C=CN2CC(=O)[O-]	REAL300013458972	0	43	-1.0	-50.64	372.85	10.56	-40.08
CC1=CC(Cl)=CC(C)=C1NC(=O)N[C@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300013458973	0	37	-1.0	-51.52	322.53	7.61	-43.91
CC1=CC(Cl)=CC(C)=C1NC(=O)NC1(CC(=O)[O-])CCCCC1	REAL300013458974	0	45	-1.0	-48.35	350.62	9.60	-38.75
CC1=CC=C(CN2C=CC=C(NC(=O)N3CCC(C(=O)[O-])CC3)C2=O)C=C1	REAL300013458975	0	49	-1.0	-57.74	391.12	10.16	-47.58
CC1=CC=C(CN2C=CC=C(NC(=O)NC3=CC=CC(CC(=O)[O-])=C3)C2=O)C=C1	REAL300013458976	0	49	-1.0	-71.38	414.12	11.17	-60.21
CC1=CC=C(CN2C=CC=C(NC(=O)NCC3=CC=C(C(=O)[O-])C=C3)C2=O)C=C1	REAL300013458977	0	49	-1.0	-66.25	418.01	10.59	-55.66
CC1=CC=C(CN2C=CC=C(NC(=O)NC(C)(C)CCC(=O)[O-])C2=O)C=C1	REAL300013458978	0	51	-1.0	-61.98	406.78	9.34	-52.64
CC1=CC=C(CN2C=CC=C(NC(=O)N3CCOC(C(=O)[O-])C3)C2=O)C=C1	REAL300013458979	0	47	-1.0	-64.47	387.04	9.51	-54.96
CC1=CC=C(CN2C=CC=C(NC(=O)N(C)CCC(=O)[O-])C2=O)C=C1	REAL300013458980	0	45	-1.0	-70.27	376.31	10.06	-60.21
CC1=CC=C(CN2C=CC=C(NC(=O)NC3CCC(C(=O)[O-])CC3)C2=O)C=C1	REAL300013458981	0	52	-1.0	-69.55	420.64	10.28	-59.27
CC1=CC=C(CN2C=CC=C(NC(=O)NCCCCC(=O)[O-])C2=O)C=C1	REAL300013458982	0	48	-1.0	-67.72	401.74	9.27	-58.45
CC1=CC=C(CN2C=CC=C(NC(=O)NCC3=CC=CC(C(=O)[O-])=C3)C2=O)C=C1	REAL300013458983	0	49	-1.0	-73.14	418.01	10.58	-62.56
CC1=CC=C(CN2C=CC=C(NC(=O)NCCC(=O)[O-])C2=O)C=C1	REAL300013458984	0	42	-1.0	-68.39	358.41	8.00	-60.39
CC1=CC=C(CN2C=CC=C(NC(=O)NCCCCCC(=O)[O-])C2=O)C=C1	REAL300013458985	0	51	-1.0	-65.59	423.24	10.05	-55.54
CC1=CC=C(CN2C=CC=C(NC(=O)NCC(C)(O)C(=O)[O-])C2=O)C=C1	REAL300013458986	0	46	-1.0	-66.12	386.84	5.98	-60.14
CC1=CC=C(CN2C=CC=C(NC(=O)NCC(C)(C)C(=O)[O-])C2=O)C=C1	REAL300013458987	0	48	-1.0	-70.49	393.85	9.45	-61.04
CC1=CC=C(CN2C=CC=C(NC(=O)N3CCC(C)(C(=O)[O-])C3)C2=O)C=C1	REAL300013458988	0	49	-1.0	-68.13	399.58	10.96	-57.17
CC1=CC=C(CN2C=CC=C(NC(=O)N(C)CC(C)C(=O)[O-])C2=O)C=C1	REAL300013458989	0	48	-1.0	-67.92	389.52	10.31	-57.61
CC1=CC=C(CN2C=CC=C(NC(=O)N3CC(C)CC(C(=O)[O-])C3)C2=O)C=C1	REAL300013458990	0	52	-1.0	-60.21	410.17	12.07	-48.14
CC1=CC=C(CN2C=CC=C(NC(=O)N3CCC(C)(C(=O)[O-])CC3)C2=O)C=C1	REAL300013458991	0	52	-1.0	-56.99	402.83	10.33	-46.66
CC1=CC=C(CN2C=CC=C(NC(=O)NCCCC(=O)[O-])C2=O)C=C1	REAL300013458992	0	45	-1.0	-64.17	380.25	8.48	-55.69
CC1=CC=C(CN2C=CC=C(NC(=O)N3CCC(C)C(C(=O)[O-])C3)C2=O)C=C1	REAL300013458993	0	52	-1.0	-65.21	414.59	11.62	-53.59
CC1=CC=C(CN2C=CC=C(NC(=O)NCC3(C(=O)[O-])CCOCC3)C2=O)C=C1	REAL300013458994	0	53	-1.0	-61.17	418.37	8.99	-52.18
CC1=CC=C(CN2C=CC=C(NC(=O)NCCC(C)(C)C(=O)[O-])C2=O)C=C1	REAL300013458995	0	51	-1.0	-64.16	413.19	9.68	-54.48
CCC(CC)(CNC(=O)NC1=CC=CN(CC2=CC=C(C)C=C2)C1=O)C(=O)[O-]	REAL300013458996	0	54	-1.0	-61.66	421.13	10.33	-51.33
CC1=CC=C(CN2C=CC=C(NC(=O)NC3(CC(=O)[O-])CCC3)C2=O)C=C1	REAL300013458997	0	49	-1.0	-56.54	395.22	9.12	-47.42
CC1=CC=C(CN2C=CC=C(NC(=O)NCC(C)C(=O)[O-])C2=O)C=C1	REAL300013458998	0	45	-1.0	-68.90	378.10	8.48	-60.42
CC1=CC=C(CN2C=CC=C(NC(=O)NCC(C(=O)[O-])C(C)C)C2=O)C=C1	REAL300013458999	0	51	-1.0	-64.51	416.03	9.63	-54.88
CC1=CC=C(CN2C=CC=C(NC(=O)N[C@H]3CC[C@@H](C(=O)[O-])C3)C2=O)C=C1	REAL300013459000	0	49	-1.0	-63.80	401.69	9.74	-54.06
CC1=NC=CC(NC(=O)NC2=CC=CC(CC(=O)[O-])=C2)=C1Cl	REAL300013477316	0	35	-1.0	-46.53	314.62	6.52	-40.01
CC1=NC=CC(NC(=O)NCC2=CC=C(C(=O)[O-])C=C2)=C1Cl	REAL300013477317	0	35	-1.0	-50.52	317.64	5.84	-44.68
CC1=NC=CC(NC(=O)NC2CCC(C(=O)[O-])CC2)=C1Cl	REAL300013477318	0	38	-1.0	-50.73	320.28	5.52	-45.21
CC1=NC=CC(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)=C1Cl	REAL300013477319	0	35	-1.0	-51.59	318.51	5.85	-45.74
CC1=NC=CC(NC(=O)N2CCC(C3=CC=CC=C3C(=O)[O-])CC2)=C1Cl	REAL300013477320	0	45	-1.0	-52.02	370.62	9.67	-42.35
CC1=NC=CC(NC(=O)NC2=CC=CC(CCC(=O)[O-])=C2)=C1Cl	REAL300013477321	0	38	-1.0	-47.16	336.02	7.33	-39.83
CC1=NC=CC(NC(=O)N2CC(C)CC(C(=O)[O-])C2)=C1Cl	REAL300013477322	0	38	-1.0	-42.26	311.26	6.99	-35.27
CC1=NC=CC(NC(=O)N2CCC(C)(C(=O)[O-])CC2)=C1Cl	REAL300013477323	0	38	-1.0	-48.14	309.02	6.48	-41.66
CC1=NC=CC(NC(=O)N2CCC(C)C(C(=O)[O-])C2)=C1Cl	REAL300013477324	0	38	-1.0	-41.48	308.86	6.60	-34.88
CC1=NC=CC(NC(=O)NCC2(C(=O)[O-])CCOCC2)=C1Cl	REAL300013477325	0	39	-1.0	-43.54	319.98	3.89	-39.65
CCC(CC)(CNC(=O)NC1=CC=NC(C)=C1Cl)C(=O)[O-]	REAL300013477326	0	40	-1.0	-42.57	320.78	5.58	-36.99
CC1=NC=CC(NC(=O)N2CCC(N3CC(C(=O)[O-])CC3=O)CC2)=C1Cl	REAL300013477327	0	46	-1.0	-47.20	374.04	7.00	-40.20
CC1=NC=CC(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)=C1Cl	REAL300013477328	0	44	-1.0	-52.37	352.18	6.29	-46.08
CC1=NC=CC(NC(=O)NCC(C)(C(=O)[O-])C2=CC=CC=C2)=C1Cl	REAL300013477329	0	41	-1.0	-46.35	349.60	7.08	-39.27
CC1=NC=CC(NC(=O)N2CCC(CCC(=O)[O-])CC2)=C1Cl	REAL300013477330	0	41	-1.0	-48.47	334.51	7.64	-40.83
CC1=NC=CC(NC(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)=C1Cl	REAL300013477331	0	37	-1.0	-44.23	311.13	4.48	-39.75
CC1=NC=CC(NC(=O)NCC2(C(=O)[O-])CCCC2)=C1Cl	REAL300013477332	0	38	-1.0	-44.13	318.35	5.79	-38.34
CC1=NC=CC(NC(=O)N2CCC(C(=O)[O-])C(C)C2)=C1Cl	REAL300013477333	0	38	-1.0	-45.99	306.11	6.92	-39.07
CC1=NC=CC(NC(=O)NCC(CC(=O)[O-])C2CC2)=C1Cl	REAL300013477334	0	38	-1.0	-49.01	325.78	5.78	-43.23
CC1=NC=CC(NC(=O)N2CCC(C)(C(=O)[O-])CC2)=C1Cl	REAL300013477335	0	38	-1.0	-48.14	309.02	6.48	-41.66
CC1=NC=CC(NC(=O)NC[C@H](CC(=O)[O-])CC(C)C)=C1Cl	REAL300013477336	0	43	-1.0	-47.36	345.99	6.11	-41.25
CC1=NC=CC(NC(=O)NCC2=CC=CC=C2C(=O)[O-])=C1Cl	REAL300013477337	0	35	-1.0	-50.95	311.25	5.95	-45.00
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC(C)=C2Cl)C1	REAL300013477338	0	39	-1.0	-53.47	330.95	4.92	-48.55
CC1=NC=CC(NC(=O)NC2CCN(CC(=O)[O-])CC2)=C1Cl	REAL300013477339	0	40	-1.0	-46.53	332.96	3.39	-43.14
CC1=NC=CC(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)=C1Cl	REAL300013477339	1	41	0.0	-36.70	334.54	5.52	-31.18
CC1=NC=CC(NC(=O)N2CC(C(=O)[O-])CC(C3=CN(C)N=C3)C2)=C1Cl	REAL300013477340	0	45	-1.0	-46.01	376.64	7.48	-38.53
CC1=NC=CC(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)=C1Cl	REAL300013477341	0	35	-1.0	-51.59	318.51	5.85	-45.74
COC(=O)C1CC2(C1)CN(C(=O)NC1=CC=NC(C)=C1Cl)CC2C(=O)[O-]	REAL300013477342	0	45	-1.0	-47.43	376.61	7.71	-39.72
CC1=NC=CC(NC(=O)N2CCCCC2CCC(=O)[O-])=C1Cl	REAL300013477343	0	41	-1.0	-57.15	328.56	7.59	-49.56
CC1=NC=CC(NC(=O)NCCCCCCCC(=O)[O-])=C1Cl	REAL300013477344	0	43	-1.0	-49.40	365.89	6.86	-42.54
CC1=NC=CC(NC(=O)NCCCCCCC(=O)[O-])=C1Cl	REAL300013477345	0	40	-1.0	-50.06	344.39	6.08	-43.98
CC1=NC=CC(NC(=O)N2CCCC(C)(C(=O)[O-])C2)=C1Cl	REAL300013477346	0	38	-1.0	-49.41	308.75	6.93	-42.48
COCC1(C(=O)[O-])CCCN(C(=O)NC2=CC=NC(C)=C2Cl)C1	REAL300013477347	0	42	-1.0	-52.99	341.96	6.72	-46.27
COCCN(CCC(=O)[O-])C(=O)NC1=CC=NC(C)=C1Cl	REAL300013477348	0	38	-1.0	-43.53	329.13	5.46	-38.07
CC1=NC=CC(NC(=O)N2C[C@H]3C4=CC=CC=C4OC[C@@]3(C(=O)[O-])C2)=C1Cl	REAL300013477349	0	44	-1.0	-50.17	368.91	7.81	-42.36
CC1=NC=CC(NC(=O)N2CCCC(CCC(=O)[O-])C2)=C1Cl	REAL300013477350	0	41	-1.0	-50.39	333.83	7.63	-42.76
CC1=NC=CC(NC(=O)N2CC3=CC=CC=C3C(C(=O)[O-])C2)=C1Cl	REAL300013477351	0	39	-1.0	-55.09	326.57	8.60	-46.49
CC(=O)N(CC(=O)[O-])CC1CN(C(=O)NC2=CC=NC(C)=C2Cl)CCO1	REAL300013477352	0	46	-1.0	-48.16	382.90	5.81	-42.35
CC1=NC=CC(NC(=O)N2CCN(C(=O)C(=O)[O-])CC2)=C1Cl	REAL300013477353	0	36	-1.0	-42.63	307.34	4.99	-37.64
CC1=NC=CC(NC(=O)N2CC(C(=O)[O-])CCC2C)=C1Cl	REAL300013477354	0	38	-1.0	-42.40	309.61	6.79	-35.61
CC1=NC=CC(NC(=O)N2C[C@@H](C3=CC=CC=C3)[C@H](C(=O)[O-])C2)=C1Cl	REAL300013477355	0	42	-1.0	-43.91	356.99	8.80	-35.11
CC1=NC=CC(NC(=O)N2CCCC(O)(C(=O)[O-])C2)=C1Cl	REAL300013477356	0	36	-1.0	-47.78	303.67	3.76	-44.02
CC1=NC=CC(NC(=O)NC2CC(C(=O)[O-])C3=CC=CC=C32)=C1Cl	REAL300013477357	0	39	-1.0	-46.30	336.73	6.87	-39.43
CC1=NC=CC(NC(=O)NC2CCCCN(CC(=O)[O-])C2=O)=C1Cl	REAL300013477358	0	42	-1.0	-64.51	345.65	6.04	-58.47
CC1=NC=CC(NC(=O)NC2=CN(CC(=O)[O-])C=N2)=C1Cl	REAL300013477359	0	32	-1.0	-47.08	294.36	6.46	-40.62
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC(C)=C2Cl)CC1	REAL300013477360	0	42	-1.0	-50.02	339.20	6.34	-43.68
CC1=NC=CC(NC(=O)NCC2(CC(=O)[O-])CCCCC2)=C1Cl	REAL300013477361	0	44	-1.0	-47.95	340.89	6.51	-41.44
CC1=NC=CC(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)=C1Cl	REAL300013477362	0	38	-1.0	-47.28	316.70	5.97	-41.31
CC1=NC=CC(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)=C1Cl	REAL300013477363	0	41	-1.0	-49.64	339.56	6.25	-43.39
CC1=NC=CC(NC(=O)N2CCC(CC(=O)[O-])CC2)=C1Cl	REAL300013477364	0	38	-1.0	-44.11	312.20	6.86	-37.25
CC1=NC=CC(NC(=O)N2CCC(OCC(=O)[O-])CC2)=C1Cl	REAL300013477365	0	39	-1.0	-49.93	328.80	6.28	-43.65
CC1=NC=CC(NC(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)=C1Cl	REAL300013477366	0	38	-1.0	-46.47	319.74	5.51	-40.96
CC1=NC=CC(NC(=O)NC2CCCC(C(=O)[O-])C2)=C1Cl	REAL300013477367	0	38	-1.0	-44.74	315.32	5.93	-38.81
CC1=NC=CC(NC(=O)NCC2(C(=O)[O-])CCCOC2)=C1Cl	REAL300013477368	0	39	-1.0	-43.19	323.06	4.13	-39.06
CC1=NC=CC(NC(=O)NCC2(C(=O)[O-])CCOC2)=C1Cl	REAL300013477369	0	36	-1.0	-43.41	307.04	3.07	-40.34
CC1=NC=CC(NC(=O)N2C3CCC2C(C(=O)[O-])C3)=C1Cl	REAL300013477370	0	36	-1.0	-45.14	298.94	6.62	-38.52
CC1=NC=CC(NC(=O)NCC2=CC=C(CC(C)(C)C(=O)[O-])C=C2)=C1Cl	REAL300013477371	0	47	-1.0	-49.18	392.86	8.22	-40.96
CC1=NC=CC(NC(=O)N2CC(C(=O)[O-])C3(CCC3)C2)=C1Cl	REAL300013477372	0	39	-1.0	-42.61	323.03	7.02	-35.59
CC1=NC=CC(NC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)C2)=C1Cl	REAL300013477373	0	35	-1.0	-42.05	315.31	6.06	-35.99
CC1=NC=CC(NC(=O)N2CCOC(C)(C(=O)[O-])C2)=C1Cl	REAL300013477374	0	36	-1.0	-49.40	301.30	5.44	-43.96
COC1CC(C(=O)[O-])CN(C(=O)NC2=CC=NC(C)=C2Cl)C1	REAL300013477375	0	39	-1.0	-48.19	328.34	5.16	-43.03
CC1=NC=CC(NC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)[O-])C3=O)=C1Cl	REAL300013477376	0	44	-1.0	-55.31	374.21	4.75	-50.56
CC1=NC=CC(NC(=O)NC2=CC=C3C(=C2)C=CN3CC(=O)[O-])=C1Cl	REAL300013477377	0	39	-1.0	-49.70	347.87	8.01	-41.69
CC1=NC=CC(NC(=O)NC2(CC(=O)[O-])CCCCC2)=C1Cl	REAL300013477378	0	41	-1.0	-46.80	323.60	6.90	-39.90
O=C([O-])C1CCN(C(=O)NC2=C(C(F)(F)F)N(C3=CC=CC=C3)N=C2)CC1	REAL300013477379	0	43	-1.0	-49.77	355.04	8.76	-41.01
CC(C)(CCC(=O)[O-])NC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1	REAL300013477380	0	45	-1.0	-45.89	366.43	7.16	-38.73
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CC(O)(CNC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013477387	0	40	-1.0	-46.56	346.49	3.73	-42.83
CC(C)(CNC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013477388	0	42	-1.0	-50.13	353.83	6.89	-43.24
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CC1CC(C(=O)[O-])CN(C(=O)NC2=C(C(F)(F)F)N(C3=CC=CC=C3)N=C2)C1	REAL300013477391	0	46	-1.0	-44.32	370.03	9.50	-34.82
CC1(C(=O)[O-])CCN(C(=O)NC2=C(C(F)(F)F)N(C3=CC=CC=C3)N=C2)CC1	REAL300013477392	0	46	-1.0	-49.97	367.04	8.93	-41.04
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CC1CCN(C(=O)NC2=C(C(F)(F)F)N(C3=CC=CC=C3)N=C2)CC1C(=O)[O-]	REAL300013477394	0	46	-1.0	-52.62	373.32	9.21	-43.41
CC(C)(CCNC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013477395	0	45	-1.0	-47.90	372.60	7.10	-40.80
CCC(CC)(CNC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013477396	0	48	-1.0	-46.71	385.48	7.91	-38.80
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CC(CNC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013477398	0	39	-1.0	-49.07	336.94	6.19	-42.88
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CC(CCC(=O)[O-])NC(=O)NC1=C(C(F)(F)F)N(C2=CC=CC=C2)N=C1	REAL300013477431	0	42	-1.0	-47.00	359.65	7.22	-39.78
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CC(C)(CCC(=O)[O-])NC(=O)NC1=CC=CC2=C1CCCC2	REAL300013477435	0	45	-1.0	-46.08	338.39	7.99	-38.09
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CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC3=C2CCCC3)C1	REAL300013477442	0	43	-1.0	-49.58	331.57	9.21	-40.37
CC1CC(C(=O)[O-])CN(C(=O)NC2=CC=CC3=C2CCCC3)C1	REAL300013477443	0	46	-1.0	-44.03	341.07	10.30	-33.73
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC3=C2CCCC3)CC1	REAL300013477444	0	46	-1.0	-50.68	337.24	9.71	-40.97
CC1CCN(C(=O)NC2=CC=CC3=C2CCCC3)CC1C(=O)[O-]	REAL300013477445	0	46	-1.0	-55.44	337.72	9.76	-45.68
O=C([O-])C1(CNC(=O)NC2=CC=CC3=C2CCCC3)CCOCC1	REAL300013477446	0	47	-1.0	-45.34	352.95	7.04	-38.30
CC(C)(CCNC(=O)NC1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300013477447	0	45	-1.0	-48.08	345.14	7.95	-40.13
CCC(CC)(CNC(=O)NC1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300013477448	0	48	-1.0	-48.35	357.45	8.74	-39.61
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CC(C)C(CNC(=O)NC1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300013477451	0	45	-1.0	-48.79	346.67	8.15	-40.64
CC(NC(=O)NC1=CC=CC2=C1CCCC2)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	REAL300013477452	0	52	-1.0	-55.61	384.69	9.60	-46.01
CC(CNC(=O)NC1=CC=CC2=C1CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300013477453	0	49	-1.0	-47.03	375.35	10.61	-36.42
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CC1CN(C(=O)NC2=CC=CC3=C2CCCC3)CCC1C(=O)[O-]	REAL300013477458	0	46	-1.0	-48.42	336.97	10.17	-38.25
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CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC3=C2CCCC3)CC1	REAL300013477461	0	46	-1.0	-50.68	337.24	9.71	-40.97
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COC(=O)C1CC2(C1)CN(C(=O)NC1=CC=CC3=C1CCCC3)CC2C(=O)[O-]	REAL300013477470	0	53	-1.0	-48.98	409.50	11.01	-37.97
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CC1(C(=O)[O-])CCCN(C(=O)NC2=CC=CC3=C2CCCC3)C1	REAL300013477474	0	46	-1.0	-54.05	339.53	10.20	-43.85
COCC1(C(=O)[O-])CCCN(C(=O)NC2=CC=CC3=C2CCCC3)C1	REAL300013477475	0	50	-1.0	-57.04	370.82	9.98	-47.06
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CN(CCC(=O)[O-])C(=O)NC1=CC=CC(I)=C1	REAL300013477531	0	29	-1.0	-49.64	275.58	7.02	-42.62
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O=C([O-])CCCCNC(=O)NC1=CC=CC(I)=C1	REAL300013477533	0	32	-1.0	-52.60	301.27	6.19	-46.41
O=C([O-])C1=CC(CNC(=O)NC2=CC=CC(I)=C2)=CC=C1	REAL300013477534	0	33	-1.0	-54.49	317.27	7.55	-46.94
O=C([O-])CCNC(=O)NC1=CC=CC(I)=C1	REAL300013477535	0	26	-1.0	-51.02	258.28	4.62	-46.40
O=C([O-])CCCCCNC(=O)NC1=CC=CC(I)=C1	REAL300013477536	0	35	-1.0	-51.05	322.77	6.98	-44.07
CC(O)(CNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477537	0	30	-1.0	-48.88	286.78	2.96	-45.92
CC(C)(CNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477538	0	32	-1.0	-53.17	293.71	6.07	-47.10
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC(I)=C2)C1	REAL300013477539	0	33	-1.0	-45.98	297.63	7.53	-38.45
CC(CN(C)C(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477540	0	32	-1.0	-51.71	289.91	7.57	-44.14
CC1CC(C(=O)[O-])CN(C(=O)NC2=CC=CC(I)=C2)C1	REAL300013477541	0	36	-1.0	-43.42	311.07	8.76	-34.66
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC(I)=C2)CC1	REAL300013477542	0	36	-1.0	-48.12	306.86	8.13	-39.99
O=C([O-])CCCNC(=O)NC1=CC=CC(I)=C1	REAL300013477543	0	29	-1.0	-48.11	279.77	5.41	-42.70
CC1CCN(C(=O)NC2=CC=CC(I)=C2)CC1C(=O)[O-]	REAL300013477544	0	36	-1.0	-54.30	308.21	8.36	-45.94
CC(C)(CCNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477545	0	35	-1.0	-48.66	312.48	6.28	-42.38
CCC(CC)(CNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477546	0	38	-1.0	-44.52	320.66	7.26	-37.26
O=C([O-])CC1(NC(=O)NC2=CC=CC(I)=C2)CCC1	REAL300013477547	0	33	-1.0	-46.63	299.18	7.06	-39.57
CC(CNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477548	0	29	-1.0	-51.81	275.94	5.36	-46.45
CC(C)C(CNC(=O)NC1=CC=CC(I)=C1)C(=O)[O-]	REAL300013477549	0	35	-1.0	-47.42	315.56	6.56	-40.86
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CC1CN(C(=O)NC2=CC=CC(I)=C2)CCC1C(=O)[O-]	REAL300013477552	0	36	-1.0	-48.41	305.41	8.65	-39.76
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CC1(C(=O)[O-])CCN(C(=O)NC2=CC=CC(I)=C2)CC1	REAL300013477555	0	36	-1.0	-48.12	306.86	8.13	-39.99
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O=C([O-])[C@H]1C[C@@H](NC(=O)NC2=CC=CC(I)=C2)C1	REAL300013477558	0	30	-1.0	-48.78	284.94	6.02	-42.76
O=C([O-])[C@@H]1CCCN(C(=O)NC2=CC=CC(I)=C2)C1	REAL300013477559	0	33	-1.0	-54.85	293.90	7.87	-46.98
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CN(CCCC(=O)[O-])C(=O)NC1=CC=CC(I)=C1	REAL300013477566	0	32	-1.0	-51.73	297.08	7.83	-43.90
CC1(C(=O)[O-])CCCN(C(=O)NC2=CC=CC(I)=C2)C1	REAL300013477567	0	36	-1.0	-55.47	309.14	8.61	-46.86
COCCN(CCC(=O)[O-])C(=O)NC1=CC=CC(I)=C1	REAL300013477568	0	36	-1.0	-44.20	329.03	7.16	-37.04
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CC1=CC=C(NC(=O)N2CCC(C)C(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477805	0	50	-1.0	-57.44	383.61	5.69	-51.75
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCOCC2)C=C1S(=O)(=O)N(C)C	REAL300013477806	0	51	-1.0	-58.20	394.45	2.98	-55.22
CC1=CC=C(NC(=O)NCCC(C)(C)C(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477807	0	49	-1.0	-53.10	396.71	4.19	-48.91
CCC(CC)(CNC(=O)NC1=CC=C(C)C(S(=O)(=O)N(C)C)=C1)C(=O)[O-]	REAL300013477808	0	52	-1.0	-59.40	399.95	4.50	-54.90
CC1=CC=C(NC(=O)NC2(CC(=O)[O-])CCC2)C=C1S(=O)(=O)N(C)C	REAL300013477809	0	47	-1.0	-51.09	380.73	4.83	-46.26
CC1=CC=C(NC(=O)NCC(C)C(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477810	0	43	-1.0	-64.03	352.13	2.75	-61.28
CC1=CC=C(NC(=O)NCC(C(=O)[O-])C(C)C)C=C1S(=O)(=O)N(C)C	REAL300013477811	0	49	-1.0	-58.12	383.83	4.06	-54.06
CC1=CC=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477812	0	47	-1.0	-57.91	376.31	4.12	-53.79
CC1=CC=C(NC(=O)N2CCC(CCC(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477813	0	53	-1.0	-54.83	409.48	6.72	-48.11
CC1=CC=C(NC(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477814	0	49	-1.0	-59.75	386.27	3.44	-56.31
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCCC2)C=C1S(=O)(=O)N(C)C	REAL300013477815	0	50	-1.0	-59.48	394.02	4.78	-54.70
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])C(C)C2)C=C1S(=O)(=O)N(C)C	REAL300013477816	0	50	-1.0	-54.62	380.75	5.98	-48.64
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCC2)C=C1S(=O)(=O)N(C)C	REAL300013477817	0	47	-1.0	-53.26	375.38	4.21	-49.05
CC1=CC=C(NC(=O)NCC(CC(=O)[O-])C2CC2)C=C1S(=O)(=O)N(C)C	REAL300013477818	0	50	-1.0	-65.12	400.97	4.83	-60.29
CC1=CC=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477819	0	50	-1.0	-62.86	382.30	5.53	-57.33
CC1=CC=C(NC(=O)NC[C@H](CC(=O)[O-])CC(C)C)C=C1S(=O)(=O)N(C)C	REAL300013477820	0	55	-1.0	-62.27	421.06	5.19	-57.08
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477821	0	44	-1.0	-47.88	369.07	4.25	-43.63
CC1=CC=C(NC(=O)NCC2=CC=CC=C2C(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477822	0	47	-1.0	-68.89	386.93	4.94	-63.95
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=C(C)C(S(=O)(=O)N(C)C)=C2)C1	REAL300013477823	0	51	-1.0	-61.39	415.13	4.46	-56.93
CC1=CC=C(NC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477824	0	44	-1.0	-58.76	359.98	3.34	-55.42
CC1=CC=C(NC(=O)NC2CCN(CC(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477825	0	52	-1.0	-59.87	408.45	2.42	-57.45
CC1=CC=C(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477825	1	53	0.0	-42.11	410.20	4.61	-37.50
CC1=CC=C(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477826	0	47	-1.0	-49.84	369.89	5.20	-44.64
CC1=CC=C(NC(=O)N2CCC[C@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477827	0	47	-1.0	-53.11	370.05	5.30	-47.81
CC1=CC=C(NC(=O)NC2CC(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477828	0	44	-1.0	-58.69	358.81	3.39	-55.30
CC1=CC=C(NC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477829	0	44	-1.0	-54.77	368.73	3.74	-51.03
CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C=C1S(=O)(=O)N(C)C	REAL300013477830	0	47	-1.0	-65.42	393.33	4.82	-60.60
CCC(CNC(=O)NC1=CC=C(C)C(S(=O)(=O)N(C)C)=C1)C(=O)[O-]	REAL300013477831	0	46	-1.0	-57.69	368.52	3.63	-54.06
CC1=CC=C(NC(=O)N2CCCCC2CCC(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477832	0	53	-1.0	-65.42	413.18	7.15	-58.27
CC1=CC=C(NC(=O)NCCCCCCCC(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477833	0	55	-1.0	-62.23	440.92	5.91	-56.32
CC1=CC=C(NC(=O)NCCCCCCC(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477834	0	52	-1.0	-63.59	418.85	5.16	-58.43
CC1=CC=C(NC(=O)N(C)CCCC(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477835	0	46	-1.0	-59.50	381.00	5.69	-53.81
CC1=CC=C(NC(=O)N2CCCC(C)(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477836	0	50	-1.0	-56.65	384.33	6.04	-50.61
COCCN(CCC(=O)[O-])C(=O)NC1=CC=C(C)C(S(=O)(=O)N(C)C)=C1	REAL300013477837	0	50	-1.0	-46.87	412.69	5.04	-41.83
CC1=CC=C(NC(=O)N2CCCC(CCC(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477838	0	53	-1.0	-67.12	409.93	6.72	-60.40
CC1=CC=C(NC(=O)N2CCN(C(=O)C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477839	0	48	-1.0	-50.15	391.26	4.46	-45.69
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])CCC2C)C=C1S(=O)(=O)N(C)C	REAL300013477840	0	50	-1.0	-52.98	384.75	5.89	-47.09
CC1=CC=C(NC(=O)N2CCCC(O)(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477841	0	48	-1.0	-61.45	379.09	2.86	-58.59
CC1=CC=C(NC(=O)NC2=CN(CC(=O)[O-])C=N2)C=C1S(=O)(=O)N(C)C	REAL300013477842	0	44	-1.0	-63.10	369.39	5.50	-57.60
CC1=CC=C(NC(=O)NC23CC(C(=O)[O-])(C2)C3)C=C1S(=O)(=O)N(C)C	REAL300013477843	0	45	-1.0	-66.67	369.42	3.60	-63.07
CC1=CC=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477844	0	50	-1.0	-53.58	399.68	5.51	-48.07
CC1=CC=C(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477845	0	53	-1.0	-61.95	413.74	5.26	-56.69
CC1=CC=C(NC(=O)N2CCC(CC(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477846	0	50	-1.0	-51.11	387.16	5.94	-45.17
CC1=CC=C(NC(=O)N2CCC(OCC(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477847	0	51	-1.0	-56.94	404.51	5.28	-51.66
CC1=CC=C(NC(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477848	0	50	-1.0	-59.87	394.76	4.62	-55.25
CC1=CC=C(NC(=O)NC2CCCC(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477849	0	50	-1.0	-60.21	393.99	4.58	-55.63
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCCOC2)C=C1S(=O)(=O)N(C)C	REAL300013477850	0	51	-1.0	-57.82	397.26	3.16	-54.66
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCOC2)C=C1S(=O)(=O)N(C)C	REAL300013477851	0	48	-1.0	-49.40	390.57	2.64	-46.76
CC1=CC=C(NC(=O)N2C3CCC2C(C(=O)[O-])C3)C=C1S(=O)(=O)N(C)C	REAL300013477852	0	48	-1.0	-74.44	378.20	5.77	-68.67
CC1=CC=C(NC(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1S(=O)(=O)N(C)C	REAL300013477853	0	45	-1.0	-54.74	372.21	4.06	-50.68
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CC2)C=C1S(=O)(=O)N(C)C	REAL300013477854	0	44	-1.0	-47.88	369.07	4.25	-43.63
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])C3(CCC3)C2)C=C1S(=O)(=O)N(C)C	REAL300013477855	0	51	-1.0	-54.57	397.08	6.03	-48.54
CC1=CC=C(NC(=O)N2CCOC(C)(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477856	0	48	-1.0	-59.10	385.58	5.03	-54.07
COC1CC(C(=O)[O-])CN(C(=O)NC2=CC=C(C)C(S(=O)(=O)N(C)C)=C2)C1	REAL300013477857	0	51	-1.0	-60.60	400.26	4.32	-56.28
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])C2)C=C1S(=O)(=O)N(C)C	REAL300013477858	0	44	-1.0	-62.39	355.26	4.38	-58.01
CC1=CC=C(NC(=O)N[C@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1S(=O)(=O)N(C)C	REAL300013477859	0	45	-1.0	-58.24	377.17	4.43	-53.81
CC1=CC=C(NC(=O)NC2(CC(=O)[O-])CCCCC2)C=C1S(=O)(=O)N(C)C	REAL300013477860	0	53	-1.0	-65.49	399.28	6.09	-59.40
CC1=CC=C(NC(=O)NC(C)CCC(=O)[O-])C=C1S(=O)(=O)N(C)C	REAL300013477861	0	46	-1.0	-57.28	374.12	3.83	-53.45
CC1=CC=C(NC(=O)NC2=CC=CC(CC(=O)[O-])=C2)C(F)=C1	REAL300013477862	0	36	-1.0	-47.67	312.90	7.88	-39.79
CC1=CC=C(NC(=O)NCC2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300013477863	0	36	-1.0	-51.11	316.00	7.23	-43.88
CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C(F)=C1	REAL300013477864	0	36	-1.0	-53.52	316.81	7.23	-46.29
CC1=CC=C(NC(=O)N2CCC(C3=CC=CC=C3C(=O)[O-])CC2)C(F)=C1	REAL300013477865	0	46	-1.0	-48.05	363.07	10.48	-37.57
CC1=CC=C(NC(=O)NC2=CC=CC(CCC(=O)[O-])=C2)C(F)=C1	REAL300013477866	0	39	-1.0	-47.92	334.30	8.69	-39.23
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCOCC2)C(F)=C1	REAL300013477867	0	40	-1.0	-44.91	316.69	5.32	-39.59
CC1=CC=C(NC(=O)N2CCC(N3CC(C(=O)[O-])CC3=O)CC2)C(F)=C1	REAL300013477868	0	47	-1.0	-48.20	373.08	8.41	-39.79
CC1=CC=C(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)C(F)=C1	REAL300013477869	0	45	-1.0	-53.44	351.02	7.67	-45.77
CC1=CC=C(NC(=O)NCC(C)(C(=O)[O-])C2=CC=CC=C2)C(F)=C1	REAL300013477870	0	42	-1.0	-48.23	347.11	8.44	-39.79
CC1=CC=C(NC(=O)N2CCC(CCC(=O)[O-])CC2)C(F)=C1	REAL300013477871	0	42	-1.0	-49.47	332.36	9.07	-40.40
CC1=CC=C(NC(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)C(F)=C1	REAL300013477872	0	38	-1.0	-52.38	310.10	5.76	-46.62
CC1=CC=C(NC(=O)NC[C@H](CC(=O)[O-])CC(C)C)C(F)=C1	REAL300013477873	0	44	-1.0	-49.68	344.43	7.52	-42.16
CC1=CC=C(NC(=O)NCC2=CC=CC=C2C(=O)[O-])C(F)=C1	REAL300013477874	0	36	-1.0	-53.29	309.61	7.34	-45.95
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=C(C)C=C2F)C1	REAL300013477875	0	40	-1.0	-54.70	330.72	6.29	-48.41
CC1=CC=C(NC(=O)NC2CCN(CC(=O)[O-])CC2)C(F)=C1	REAL300013477876	0	41	-1.0	-47.26	331.61	4.78	-42.48
CC1=CC=C(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)C(F)=C1	REAL300013477876	1	42	0.0	-35.73	333.69	6.94	-28.79
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])CC(C3=CN(C)N=C3)C2)C(F)=C1	REAL300013477877	0	46	-1.0	-48.05	373.73	8.64	-39.41
CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C(F)=C1	REAL300013477878	0	36	-1.0	-53.52	316.81	7.23	-46.29
COC(=O)C1CC2(C1)CN(C(=O)NC1=CC=C(C)C=C1F)CC2C(=O)[O-]	REAL300013477879	0	46	-1.0	-44.87	372.32	8.93	-35.94
CC1=CC=C(NC(=O)N2CCCCC2CCC(=O)[O-])C(F)=C1	REAL300013477880	0	42	-1.0	-57.95	326.04	8.97	-48.98
CC1=CC=C(NC(=O)NCCCCCCCC(=O)[O-])C(F)=C1	REAL300013477881	0	44	-1.0	-49.88	364.23	8.25	-41.63
COCC1(C(=O)[O-])CCCN(C(=O)NC2=CC=C(C)C=C2F)C1	REAL300013477882	0	43	-1.0	-53.61	338.34	8.11	-45.50
CC1=CC=C(NC(=O)N2C[C@H]3C4=CC=CC=C4OC[C@@]3(C(=O)[O-])C2)C(F)=C1	REAL300013477883	0	45	-1.0	-54.17	366.41	9.08	-45.09
CC1=CC=C(NC(=O)N2CCCC(CCC(=O)[O-])C2)C(F)=C1	REAL300013477884	0	42	-1.0	-51.94	333.91	9.03	-42.91
CC1=CC=C(NC(=O)N2CC3=CC=CC=C3C(C(=O)[O-])C2)C(F)=C1	REAL300013477885	0	40	-1.0	-58.24	324.58	10.21	-48.03
CC(=O)N(CC(=O)[O-])CC1CN(C(=O)NC2=CC=C(C)C=C2F)CCO1	REAL300013477886	0	47	-1.0	-49.50	381.05	7.22	-42.28
CC1=CC=C(NC(=O)N2CCN(C(=O)C(=O)[O-])CC2)C(F)=C1	REAL300013477887	0	37	-1.0	-42.84	304.93	6.28	-36.56
CC1=CC=C(NC(=O)N2C[C@@H](C3=CC=CC=C3)[C@H](C(=O)[O-])C2)C(F)=C1	REAL300013477888	0	43	-1.0	-49.19	354.50	10.14	-39.05
CC1=CC=C(NC(=O)NC2CC(C(=O)[O-])C3=CC=CC=C32)C(F)=C1	REAL300013477889	0	40	-1.0	-47.60	335.02	8.22	-39.38
CC1=CC=C(NC(=O)NC2CCCCN(CC(=O)[O-])C2=O)C(F)=C1	REAL300013477890	0	43	-1.0	-66.84	344.30	7.46	-59.38
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=C(C)C=C2F)CC1	REAL300013477891	0	43	-1.0	-51.48	337.50	7.72	-43.76
CC1=CC=C(NC(=O)NCC2(CC(=O)[O-])CCCCC2)C(F)=C1	REAL300013477892	0	45	-1.0	-51.76	339.10	7.92	-43.84
CC1=CC=C(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)C(F)=C1	REAL300013477893	0	42	-1.0	-50.78	338.38	7.63	-43.15
CC1=CC=C(NC(=O)N2CCC(OCC(=O)[O-])CC2)C(F)=C1	REAL300013477894	0	40	-1.0	-50.97	326.64	7.71	-43.26
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCCOC2)C(F)=C1	REAL300013477895	0	40	-1.0	-45.55	320.56	5.49	-40.06
CC1=CC=C(NC(=O)NCC2=CC=C(CC(C)(C)C(=O)[O-])C=C2)C(F)=C1	REAL300013477896	0	48	-1.0	-49.51	391.21	9.60	-39.91
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])C3(CCC3)C2)C(F)=C1	REAL300013477897	0	40	-1.0	-44.99	321.23	8.39	-36.60
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)C2)C(F)=C1	REAL300013477898	0	36	-1.0	-45.17	312.92	7.44	-37.73
COC1CC(C(=O)[O-])CN(C(=O)NC2=CC=C(C)C=C2F)C1	REAL300013477899	0	40	-1.0	-48.94	324.78	6.56	-42.38
CC1=CC=C(NC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)[O-])C3=O)C(F)=C1	REAL300013477900	0	45	-1.0	-53.77	371.34	6.16	-47.61
CC1=CC=C(NC(=O)NC2=CC=C3C(=C2)C=CN3CC(=O)[O-])C(F)=C1	REAL300013477901	0	40	-1.0	-50.57	346.15	9.38	-41.19
CC1=CC=C(NC(=O)NC2(CC(=O)[O-])CCCCC2)C(F)=C1	REAL300013477902	0	42	-1.0	-49.48	322.04	8.29	-41.19
CN(CCC(=O)[O-])C(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477903	0	50	-1.0	-54.19	395.47	6.62	-47.57
O=C([O-])CCCCNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477904	0	53	-1.0	-53.93	420.89	5.83	-48.10
O=C([O-])CCNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477905	0	47	-1.0	-51.86	377.89	4.25	-47.61
CC(O)(CNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1)C(=O)[O-]	REAL300013477906	0	51	-1.0	-50.10	406.40	2.60	-47.50
CC(C)(CNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1)C(=O)[O-]	REAL300013477907	0	53	-1.0	-53.91	413.33	5.71	-48.20
CC(CN(C)C(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1)C(=O)[O-]	REAL300013477908	0	53	-1.0	-53.84	408.94	6.88	-46.96
O=C([O-])CCCNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477909	0	50	-1.0	-50.20	399.39	5.05	-45.15
CC(CNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1)C(=O)[O-]	REAL300013477910	0	50	-1.0	-52.93	397.25	5.04	-47.89
O=C([O-])C1(CNC(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)CC1	REAL300013477911	0	51	-1.0	-51.96	408.42	6.06	-45.90
O=C([O-])[C@H]1C[C@@H](NC(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)C1	REAL300013477912	0	51	-1.0	-52.25	408.84	5.78	-46.47
O=C([O-])C1CC(NC(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)C1	REAL300013477913	0	51	-1.0	-57.77	408.52	5.78	-51.99
O=C([O-])[C@H]1C[C@H](NC(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)C1	REAL300013477914	0	51	-1.0	-53.76	408.70	5.83	-47.93
CCC(CNC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1)C(=O)[O-]	REAL300013477915	0	53	-1.0	-50.00	418.39	5.71	-44.29
CN(CCCC(=O)[O-])C(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477916	0	53	-1.0	-56.54	416.97	7.42	-49.12
O=C([O-])C1(CNC(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)CC1	REAL300013477917	0	51	-1.0	-51.96	408.42	6.06	-45.90
O=C([O-])C1CCN(C(=O)NC2=CC=CC(S(=O)(=O)N3CCCCCC3)=C2)C1	REAL300013477918	0	51	-1.0	-61.13	404.55	6.78	-54.35
CC(CCC(=O)[O-])NC(=O)NC1=CC=CC(S(=O)(=O)N2CCCCCC2)=C1	REAL300013477919	0	53	-1.0	-50.27	419.15	6.04	-44.23
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])CC2)C(Br)=C1	REAL300013477920	0	36	-1.0	-48.63	306.18	8.31	-40.32
CC1=CC=C(NC(=O)NC2=CC=CC(CC(=O)[O-])=C2)C(Br)=C1	REAL300013477921	0	36	-1.0	-46.99	326.09	8.55	-38.44
CC1=CC=C(NC(=O)NCC2=CC=C(C(=O)[O-])C=C2)C(Br)=C1	REAL300013477922	0	36	-1.0	-50.49	329.09	7.87	-42.62
CC1=CC=C(NC(=O)NC(C)(C)CCC(=O)[O-])C(Br)=C1	REAL300013477923	0	38	-1.0	-44.45	317.87	6.69	-37.76
CC1=CC=C(NC(=O)N2CCOC(C(=O)[O-])C2)C(Br)=C1	REAL300013477924	0	34	-1.0	-50.59	299.07	6.69	-43.90
CC1=CC=C(NC(=O)N(C)CCC(=O)[O-])C(Br)=C1	REAL300013477925	0	32	-1.0	-49.92	288.34	7.35	-42.57
CC1=CC=C(NC(=O)NC2CCC(C(=O)[O-])CC2)C(Br)=C1	REAL300013477926	0	39	-1.0	-51.00	332.64	7.57	-43.43
CC1=CC=C(NC(=O)NCCCCC(=O)[O-])C(Br)=C1	REAL300013477927	0	35	-1.0	-49.29	312.83	6.54	-42.75
CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C(Br)=C1	REAL300013477928	0	36	-1.0	-52.72	330.01	7.88	-44.84
CC1=CC=C(NC(=O)NCCC(=O)[O-])C(Br)=C1	REAL300013477929	0	29	-1.0	-47.33	269.84	4.96	-42.37
CC1=CC=C(NC(=O)NCCCCCC(=O)[O-])C(Br)=C1	REAL300013477930	0	38	-1.0	-48.38	334.33	7.32	-41.06
CC1=CC=C(NC(=O)NCC(C)(O)C(=O)[O-])C(Br)=C1	REAL300013477931	0	33	-1.0	-45.61	297.93	3.25	-42.36
CC1=CC=C(NC(=O)NCC(C)(C)C(=O)[O-])C(Br)=C1	REAL300013477932	0	35	-1.0	-48.99	304.69	6.44	-42.55
CC1=CC=C(NC(=O)NC2=CC=CC(CCC(=O)[O-])=C2)C(Br)=C1	REAL300013477933	0	39	-1.0	-47.30	347.49	9.36	-37.94
CC1=CC=C(NC(=O)N2CCC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300013477934	0	36	-1.0	-46.80	311.91	7.93	-38.87
CC1=CC=C(NC(=O)N(C)CC(C)C(=O)[O-])C(Br)=C1	REAL300013477935	0	35	-1.0	-52.28	303.47	7.92	-44.36
CC1=CC=C(NC(=O)N2CC(C)CC(C(=O)[O-])C2)C(Br)=C1	REAL300013477936	0	39	-1.0	-43.83	325.94	8.77	-35.06
CC1=CC=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)C(Br)=C1	REAL300013477937	0	39	-1.0	-48.21	319.35	8.48	-39.73
CC1=CC=C(NC(=O)NCCCC(=O)[O-])C(Br)=C1	REAL300013477938	0	32	-1.0	-45.70	291.33	5.76	-39.94
CC1=CC=C(NC(=O)N2CCC(C)C(C(=O)[O-])C2)C(Br)=C1	REAL300013477939	0	39	-1.0	-52.30	326.66	8.83	-43.47
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCOCC2)C(Br)=C1	REAL300013477940	0	40	-1.0	-44.91	330.73	5.98	-38.93
CC1=CC=C(NC(=O)NCCC(C)(C)C(=O)[O-])C(Br)=C1	REAL300013477941	0	38	-1.0	-46.36	324.62	6.64	-39.72
CCC(CC)(CNC(=O)NC1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300013477942	0	41	-1.0	-44.57	333.68	7.76	-36.81
CC1=CC=C(NC(=O)NC2(CC(=O)[O-])CCC2)C(Br)=C1	REAL300013477943	0	36	-1.0	-47.25	310.60	7.31	-39.94
CC1=CC=C(NC(=O)NCC(C)C(=O)[O-])C(Br)=C1	REAL300013477944	0	32	-1.0	-48.12	288.38	5.72	-42.40
CC1=CC=C(NC(=O)NCC(C(=O)[O-])C(C)C)C(Br)=C1	REAL300013477945	0	38	-1.0	-44.52	321.87	7.02	-37.50
CC1=CC=C(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)C(Br)=C1	REAL300013477946	0	45	-1.0	-52.65	363.93	8.32	-44.33
CC1=CC=C(NC(=O)NCC(C)(C(=O)[O-])C2=CC=CC=C2)C(Br)=C1	REAL300013477947	0	42	-1.0	-47.51	360.21	9.08	-38.43
CC1=CC=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477948	0	36	-1.0	-45.75	312.73	7.02	-38.73
CC1=CC=C(NC(=O)N2CCC(CCC(=O)[O-])CC2)C(Br)=C1	REAL300013477949	0	42	-1.0	-48.84	345.49	9.69	-39.15
CC1=CC=C(NC(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)C(Br)=C1	REAL300013477950	0	38	-1.0	-52.18	324.12	6.40	-45.78
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCCC2)C(Br)=C1	REAL300013477951	0	39	-1.0	-45.93	327.71	8.05	-37.88
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])C(C)C2)C(Br)=C1	REAL300013477952	0	39	-1.0	-46.61	319.33	8.96	-37.65
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCC2)C(Br)=C1	REAL300013477953	0	36	-1.0	-45.20	312.73	7.14	-38.06
CC1=CC=C(NC(=O)NCC(CC(=O)[O-])C2CC2)C(Br)=C1	REAL300013477954	0	39	-1.0	-50.03	336.82	7.81	-42.22
CC1=CC=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)C(Br)=C1	REAL300013477955	0	39	-1.0	-48.21	319.35	8.48	-39.73
CC1=CC=C(NC(=O)NC[C@H](CC(=O)[O-])CC(C)C)C(Br)=C1	REAL300013477956	0	44	-1.0	-48.92	357.53	8.15	-40.77
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CC2)C(Br)=C1	REAL300013477957	0	33	-1.0	-44.46	297.90	6.73	-37.73
CC1=CC=C(NC(=O)NCC2=CC=CC=C2C(=O)[O-])C(Br)=C1	REAL300013477958	0	36	-1.0	-52.67	322.71	7.97	-44.70
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=C(C)C=C2Br)C1	REAL300013477959	0	40	-1.0	-53.67	343.92	6.94	-46.73
CC1=CC=C(NC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477960	0	33	-1.0	-46.41	296.76	6.32	-40.09
CC1=CC=C(NC(=O)NC2CCN(CC(=O)[O-])CC2)C(Br)=C1	REAL300013477961	0	41	-1.0	-46.46	344.30	5.34	-41.12
CC1=CC=C(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)C(Br)=C1	REAL300013477961	1	42	0.0	-35.17	346.92	7.57	-27.60
CC1=CC=C(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477962	0	36	-1.0	-50.11	304.97	8.21	-41.90
CC1=CC=C(NC(=O)N2CCC[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477963	0	36	-1.0	-44.34	306.19	8.27	-36.07
CC1=CC=C(NC(=O)NC2CC(C(=O)[O-])C2)C(Br)=C1	REAL300013477964	0	33	-1.0	-46.74	297.72	6.35	-40.39
CC1=CC=C(NC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477965	0	33	-1.0	-47.37	297.29	6.40	-40.97
CC1=CC=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C(Br)=C1	REAL300013477966	0	36	-1.0	-52.72	330.01	7.88	-44.84
CCC(CNC(=O)NC1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300013477967	0	35	-1.0	-46.06	310.33	6.43	-39.63
CC1=CC=C(NC(=O)N2CCCCC2CCC(=O)[O-])C(Br)=C1	REAL300013477968	0	42	-1.0	-57.79	339.18	9.60	-48.19
CC1=CC=C(NC(=O)NCCCCCCCC(=O)[O-])C(Br)=C1	REAL300013477969	0	44	-1.0	-49.34	377.33	8.88	-40.46
CC1=CC=C(NC(=O)NCCCCCCC(=O)[O-])C(Br)=C1	REAL300013477970	0	41	-1.0	-50.05	355.83	8.10	-41.95
CC1=CC=C(NC(=O)N(C)CCCC(=O)[O-])C(Br)=C1	REAL300013477971	0	35	-1.0	-52.16	309.83	8.16	-44.00
CC1=CC=C(NC(=O)N2CCCC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300013477972	0	39	-1.0	-50.30	320.32	8.92	-41.38
COCC1(C(=O)[O-])CCCN(C(=O)NC2=CC=C(C)C=C2Br)C1	REAL300013477973	0	43	-1.0	-53.03	351.41	8.74	-44.29
COCCN(CCC(=O)[O-])C(=O)NC1=CC=C(C)C=C1Br	REAL300013477974	0	39	-1.0	-45.14	340.59	7.49	-37.65
CC1=CC=C(NC(=O)N2CCCC(CCC(=O)[O-])C2)C(Br)=C1	REAL300013477975	0	42	-1.0	-51.46	347.10	9.68	-41.78
CC1=CC=C(NC(=O)N2CC3=CC=CC=C3C(C(=O)[O-])C2)C(Br)=C1	REAL300013477976	0	40	-1.0	-57.49	337.65	10.86	-46.63
CC1=CC=C(NC(=O)N2CCN(C(=O)C(=O)[O-])CC2)C(Br)=C1	REAL300013477977	0	37	-1.0	-42.07	318.03	6.90	-35.17
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])CCC2C)C(Br)=C1	REAL300013477978	0	39	-1.0	-44.99	323.74	8.82	-36.17
CC1=CC=C(NC(=O)N2CCCC(O)(C(=O)[O-])C2)C(Br)=C1	REAL300013477979	0	37	-1.0	-48.52	314.61	5.75	-42.77
CC1=CC=C(NC(=O)NC2CC(C(=O)[O-])C3=CC=CC=C32)C(Br)=C1	REAL300013477980	0	40	-1.0	-46.87	348.22	8.89	-37.98
CC1=CC=C(NC(=O)NC2CCCCN(CC(=O)[O-])C2=O)C(Br)=C1	REAL300013477981	0	43	-1.0	-65.90	357.48	8.10	-57.80
CC1=CC=C(NC(=O)NC2=CN(CC(=O)[O-])C=N2)C(Br)=C1	REAL300013477982	0	33	-1.0	-47.95	306.72	8.51	-39.44
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=C(C)C=C2Br)CC1	REAL300013477983	0	43	-1.0	-50.79	350.69	8.37	-42.42
CC1=CC=C(NC(=O)NC23CC(C(=O)[O-])(C2)C3)C(Br)=C1	REAL300013477984	0	34	-1.0	-50.21	306.55	6.55	-43.66
CC1=CC=C(NC(=O)NCC2(CC(=O)[O-])CCCCC2)C(Br)=C1	REAL300013477985	0	45	-1.0	-52.07	353.53	8.53	-43.54
CC1=CC=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)C(Br)=C1	REAL300013477986	0	39	-1.0	-48.03	328.19	8.00	-40.03
CC1=CC=C(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)C(Br)=C1	REAL300013477987	0	42	-1.0	-50.19	351.47	8.27	-41.92
CC1=CC=C(NC(=O)N2CCC(CC(=O)[O-])CC2)C(Br)=C1	REAL300013477988	0	39	-1.0	-44.81	323.18	8.92	-35.89
CC1=CC=C(NC(=O)N2CCC(OCC(=O)[O-])CC2)C(Br)=C1	REAL300013477989	0	40	-1.0	-50.30	339.78	8.34	-41.96
CC1=CC=C(NC(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300013477990	0	39	-1.0	-46.77	331.20	7.52	-39.25
CC1=CC=C(NC(=O)NC2CCCC(C(=O)[O-])C2)C(Br)=C1	REAL300013477991	0	39	-1.0	-45.80	328.21	7.99	-37.81
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCCOC2)C(Br)=C1	REAL300013477992	0	40	-1.0	-44.58	334.61	6.16	-38.42
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CCOC2)C(Br)=C1	REAL300013477993	0	37	-1.0	-44.97	318.49	5.09	-39.88
CC1=CC=C(NC(=O)N2C3CCC2C(C(=O)[O-])C3)C(Br)=C1	REAL300013477994	0	37	-1.0	-59.54	314.49	8.72	-50.82
CC1=CC=C(NC(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Br)=C1	REAL300013477995	0	34	-1.0	-48.39	308.87	7.07	-41.32
CC1=CC=C(NC(=O)NCC2(C(=O)[O-])CC2)C(Br)=C1	REAL300013477996	0	33	-1.0	-44.46	297.90	6.73	-37.73
CC1=CC=C(NC(=O)N2CC(C(=O)[O-])C3(CCC3)C2)C(Br)=C1	REAL300013477997	0	40	-1.0	-43.71	333.50	9.02	-34.69
CC1=CC=C(NC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)C2)C(Br)=C1	REAL300013477998	0	36	-1.0	-44.27	326.11	8.10	-36.17
CC1=CC=C(NC(=O)N2CCOC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300013477999	0	37	-1.0	-50.42	313.25	7.48	-42.94
COC1CC(C(=O)[O-])CN(C(=O)NC2=CC=C(C)C=C2Br)C1	REAL300013478000	0	40	-1.0	-48.29	337.86	7.19	-41.10
CC1=CC(Br)=C(NC(=O)N2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300013493738	0	36	-1.0	-48.30	320.24	8.71	-39.59
CC1=CC(Br)=C(NC(=O)NC2=CC=CC(CC(=O)[O-])=C2)C=C1Cl	REAL300013493739	0	36	-1.0	-47.02	340.14	8.97	-38.05
CC1=CC(Br)=C(NC(=O)NCC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300013493740	0	36	-1.0	-50.47	343.12	8.28	-42.19
CC1=CC(Br)=C(NC(=O)NC(C)(C)CCC(=O)[O-])C=C1Cl	REAL300013493741	0	38	-1.0	-44.43	331.90	7.11	-37.32
CC1=CC(Br)=C(NC(=O)N2CCOC(C(=O)[O-])C2)C=C1Cl	REAL300013493742	0	34	-1.0	-50.54	311.52	7.08	-43.46
CC1=CC(Br)=C(NC(=O)N(C)CCC(=O)[O-])C=C1Cl	REAL300013493743	0	32	-1.0	-50.47	302.37	7.77	-42.70
CC1=CC(Br)=C(NC(=O)NC2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300013493744	0	39	-1.0	-51.54	346.68	8.00	-43.54
CC1=CC(Br)=C(NC(=O)NCCCCC(=O)[O-])C=C1Cl	REAL300013493745	0	35	-1.0	-49.60	326.86	6.96	-42.64
CC1=CC(Br)=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300013493746	0	36	-1.0	-52.19	343.13	8.27	-43.92
CC1=CC(Br)=C(NC(=O)NCCC(=O)[O-])C=C1Cl	REAL300013493747	0	29	-1.0	-47.66	283.86	5.38	-42.28
CC1=CC(Br)=C(NC(=O)NCCCCCC(=O)[O-])C=C1Cl	REAL300013493748	0	38	-1.0	-48.55	348.36	7.74	-40.81
CC1=CC(Br)=C(NC(=O)NCC(C)(O)C(=O)[O-])C=C1Cl	REAL300013493749	0	33	-1.0	-45.85	311.96	3.67	-42.18
CC1=CC(Br)=C(NC(=O)NCC(C)(C)C(=O)[O-])C=C1Cl	REAL300013493750	0	35	-1.0	-49.54	319.30	6.84	-42.70
CC1=CC(Br)=C(NC(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300013493751	0	36	-1.0	-53.34	324.38	8.33	-45.01
CC1=CC(Br)=C(NC(=O)N(C)CC(C)C(=O)[O-])C=C1Cl	REAL300013493752	0	35	-1.0	-53.03	317.52	8.35	-44.68
CC1=CC(Br)=C(NC(=O)N2CC(C)CC(C(=O)[O-])C2)C=C1Cl	REAL300013493753	0	39	-1.0	-42.74	336.28	9.49	-33.25
CC1=CC(Br)=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)C=C1Cl	REAL300013493754	0	39	-1.0	-48.01	332.39	8.88	-39.13
CC1=CC(Br)=C(NC(=O)NCCCC(=O)[O-])C=C1Cl	REAL300013493755	0	32	-1.0	-45.62	305.36	6.18	-39.44
CC1=CC(Br)=C(NC(=O)N2CCC(C)C(C(=O)[O-])C2)C=C1Cl	REAL300013493756	0	39	-1.0	-43.81	338.20	9.16	-34.65
CC1=CC(Br)=C(NC(=O)NCCC(C)(C)C(=O)[O-])C=C1Cl	REAL300013493757	0	38	-1.0	-46.39	338.06	7.05	-39.34
CCC(CC)(CNC(=O)NC1=CC(Cl)=C(C)C=C1Br)C(=O)[O-]	REAL300013493758	0	41	-1.0	-44.01	347.70	8.18	-35.83
CC1=CC(Br)=C(NC(=O)NC2(CC(=O)[O-])CCC2)C=C1Cl	REAL300013493759	0	36	-1.0	-47.28	324.95	7.62	-39.66
CC1=CC(Br)=C(NC(=O)NCC(C)C(=O)[O-])C=C1Cl	REAL300013493760	0	32	-1.0	-48.40	302.41	6.14	-42.26
CC1=CC(Br)=C(NC(=O)NCC(C(=O)[O-])C(C)C)C=C1Cl	REAL300013493761	0	38	-1.0	-43.56	335.89	7.43	-36.13
CC1=CC(Br)=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300013493762	0	36	-1.0	-46.37	328.33	7.43	-38.94
CC1=CC(Br)=C(NC(=O)NCC2(C(=O)[O-])CCCC2)C=C1Cl	REAL300013493763	0	39	-1.0	-44.73	341.72	8.48	-36.25
CC1=CC(Br)=C(NC(=O)N2CCC(C(=O)[O-])C(C)C2)C=C1Cl	REAL300013493764	0	39	-1.0	-45.79	330.72	9.13	-36.66
CC1=CC(Br)=C(NC(=O)NCC2(C(=O)[O-])CCC2)C=C1Cl	REAL300013493765	0	36	-1.0	-43.84	327.65	7.43	-36.41
CC1=CC(Br)=C(NC(=O)NCC(CC(=O)[O-])C2CC2)C=C1Cl	REAL300013493766	0	39	-1.0	-50.59	352.21	8.27	-42.32
CC1=CC(Br)=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)C=C1Cl	REAL300013493767	0	39	-1.0	-48.01	332.39	8.88	-39.13
CC1=CC(Br)=C(NC(=O)NCC2(C(=O)[O-])CC2)C=C1Cl	REAL300013493768	0	33	-1.0	-48.86	314.23	6.77	-42.09
CC1=CC(Br)=C(NC(=O)NCC2=CC=CC=C2C(=O)[O-])C=C1Cl	REAL300013493769	0	36	-1.0	-52.52	337.64	8.44	-44.08
CC1=CC(Br)=C(NC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300013493770	0	33	-1.0	-46.55	311.77	6.78	-39.77
CC1=CC(Br)=C(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300013493771	0	36	-1.0	-50.48	318.55	8.60	-41.88
CC1=CC(Br)=C(NC(=O)N2CCC[C@H](C(=O)[O-])C2)C=C1Cl	REAL300013493772	0	36	-1.0	-42.68	319.50	8.65	-34.03
CC1=CC(Br)=C(NC(=O)NC2CC(C(=O)[O-])C2)C=C1Cl	REAL300013493773	0	33	-1.0	-46.45	311.35	6.78	-39.67
CC1=CC(Br)=C(NC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)C=C1Cl	REAL300013493774	0	33	-1.0	-47.54	311.27	6.83	-40.71
CC1=CC(Br)=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300013493775	0	36	-1.0	-52.19	343.13	8.27	-43.92
CCC(CNC(=O)NC1=CC(Cl)=C(C)C=C1Br)C(=O)[O-]	REAL300013493776	0	35	-1.0	-43.20	319.35	6.95	-36.25
CC1=CC(Br)=C(NC(=O)NCCCCCCC(=O)[O-])C=C1Cl	REAL300013493777	0	41	-1.0	-50.42	369.86	8.52	-41.90
CC1=CC(Br)=C(NC(=O)N(C)CCCC(=O)[O-])C=C1Cl	REAL300013493778	0	35	-1.0	-52.76	323.87	8.58	-44.18
CC1=CC(Br)=C(NC(=O)N2CCCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300013493779	0	39	-1.0	-51.13	334.50	9.37	-41.76
COCCN(CCC(=O)[O-])C(=O)NC1=CC(Cl)=C(C)C=C1Br	REAL300013493780	0	39	-1.0	-43.76	354.61	7.91	-35.85
CC1=CC(Br)=C(NC(=O)N2CC(C(=O)[O-])CCC2C)C=C1Cl	REAL300013493781	0	39	-1.0	-42.27	334.71	9.23	-33.04
CC1=CC(Br)=C(NC(=O)N2CCCC(O)(C(=O)[O-])C2)C=C1Cl	REAL300013493782	0	37	-1.0	-49.19	329.15	6.20	-42.99
CC1=CC(Br)=C(NC(=O)NC2=CN(CC(=O)[O-])C=N2)C=C1Cl	REAL300013493783	0	33	-1.0	-48.28	320.74	8.94	-39.34
CC1=CC(Br)=C(NC(=O)NC23CC(C(=O)[O-])(C2)C3)C=C1Cl	REAL300013493784	0	34	-1.0	-51.03	320.58	6.97	-44.06
CC1=CC(Br)=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)C=C1Cl	REAL300013493785	0	39	-1.0	-46.78	340.00	8.34	-38.44
CC1=CC(Br)=C(NC(=O)N2CCC(CC(=O)[O-])CC2)C=C1Cl	REAL300013493786	0	39	-1.0	-44.63	338.86	9.32	-35.31
CC1=CC(Br)=C(NC(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300013493787	0	39	-1.0	-46.95	346.15	7.99	-38.96
CC1=CC(Br)=C(NC(=O)NC2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300013493788	0	39	-1.0	-47.25	346.67	8.00	-39.25
CC1=CC(Br)=C(NC(=O)NCC2(C(=O)[O-])CCOC2)C=C1Cl	REAL300013493789	0	37	-1.0	-43.94	332.51	5.51	-38.43
CC1=CC(Br)=C(NC(=O)N2C3CCC2C(C(=O)[O-])C3)C=C1Cl	REAL300013493790	0	37	-1.0	-60.48	328.94	9.15	-51.33
CC1=CC(Br)=C(NC(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300013493791	0	34	-1.0	-48.08	322.28	7.46	-40.62
CC1=CC(Br)=C(NC(=O)NCC2(C(=O)[O-])CC2)C=C1Cl	REAL300013493792	0	33	-1.0	-48.86	314.23	6.77	-42.09
CC1=CC(Br)=C(NC(=O)N2CCOC(C)(C(=O)[O-])C2)C=C1Cl	REAL300013493793	0	37	-1.0	-50.84	327.03	7.89	-42.95
CC1=CC(Br)=C(NC(=O)N2CCC(C(=O)[O-])C2)C=C1Cl	REAL300013493794	0	33	-1.0	-47.29	307.39	7.76	-39.53
CC1=CC(Br)=C(NC(=O)N[C@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300013493795	0	34	-1.0	-50.79	322.18	7.52	-43.27
CC1=CC(Br)=C(NC(=O)NC(C)CCC(=O)[O-])C=C1Cl	REAL300013493796	0	35	-1.0	-45.65	325.12	7.18	-38.47
O=C([O-])C1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493797	0	45	-1.0	-49.45	349.27	4.36	-45.09
O=C([O-])CC1=CC=CC(NC(=O)NC2=CC=NC=C2N2CCOCC2)=C1	REAL300013493798	0	45	-1.0	-47.31	367.00	4.63	-42.68
O=C([O-])C1=CC=C(CNC(=O)NC2=CC=NC=C2N2CCOCC2)C=C1	REAL300013493799	0	45	-1.0	-51.31	370.95	3.98	-47.33
CC(C)(CCC(=O)[O-])NC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493800	0	47	-1.0	-45.08	360.48	2.76	-42.32
O=C([O-])C1CN(C(=O)NC2=CC=NC=C2N2CCOCC2)CCO1	REAL300013493801	0	43	-1.0	-50.89	339.61	2.80	-48.09
CN(CCC(=O)[O-])C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493802	0	41	-1.0	-50.37	330.04	3.40	-46.97
O=C([O-])C1CCC(NC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493803	0	48	-1.0	-52.22	374.34	3.59	-48.63
O=C([O-])CCCCNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493804	0	44	-1.0	-50.33	355.44	2.60	-47.73
O=C([O-])C1=CC(CNC(=O)NC2=CC=NC=C2N2CCOCC2)=CC=C1	REAL300013493805	0	45	-1.0	-52.96	371.70	3.92	-49.04
O=C([O-])CCCCCNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493806	0	47	-1.0	-49.40	376.94	3.39	-46.01
CC(O)(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493807	0	42	-1.0	-46.27	340.54	-0.69	-46.96
CC(C)(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493808	0	44	-1.0	-49.88	347.30	2.48	-47.40
O=C([O-])CCC1=CC=CC(NC(=O)NC2=CC=NC=C2N2CCOCC2)=C1	REAL300013493809	0	48	-1.0	-48.08	388.39	5.44	-42.64
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493810	0	45	-1.0	-46.51	352.05	3.90	-42.61
CC(CN(C)C(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493811	0	44	-1.0	-48.52	343.32	3.77	-44.75
CC1CC(C(=O)[O-])CN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493812	0	48	-1.0	-42.58	368.13	4.90	-37.68
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493813	0	48	-1.0	-48.56	361.05	4.53	-44.03
O=C([O-])CCCNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493814	0	41	-1.0	-46.31	333.94	1.82	-44.49
CC1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1C(=O)[O-]	REAL300013493815	0	48	-1.0	-42.07	362.72	4.78	-37.29
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCOCC1	REAL300013493816	0	49	-1.0	-45.13	374.03	1.98	-43.15
CC(C)(CCNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493817	0	47	-1.0	-46.96	366.64	2.69	-44.27
CCC(CC)(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493818	0	50	-1.0	-43.53	374.83	3.66	-39.87
O=C([O-])CC1(NC(=O)NC2=CC=NC=C2N2CCOCC2)CCC1	REAL300013493819	0	45	-1.0	-46.43	351.87	3.44	-42.99
CC(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493820	0	41	-1.0	-49.06	331.80	1.81	-47.25
CC(C)C(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493821	0	47	-1.0	-46.60	369.72	2.98	-43.62
CC(NC(=O)NC1=CC=NC=C1N1CCOCC1)[C@@H]1C[C@H](C(=O)[O-])C1(C)C	REAL300013493822	0	54	-1.0	-53.44	405.38	4.41	-49.03
CC(CNC(=O)NC1=CC=NC=C1N1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300013493823	0	51	-1.0	-44.70	397.43	5.39	-39.31
O=C([O-])[C@@H]1CC[C@H](NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493824	0	45	-1.0	-45.35	354.61	3.12	-42.23
O=C([O-])CCC1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493825	0	51	-1.0	-49.74	388.59	5.74	-44.00
O=C([O-])[C@@]12COC[C@@H]1CN(C(=O)NC1=CC=NC=C1N1CCOCC1)C2	REAL300013493826	0	47	-1.0	-45.71	364.43	2.62	-43.09
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCCC1	REAL300013493827	0	48	-1.0	-45.96	372.40	3.87	-42.09
CC1CN(C(=O)NC2=CC=NC=C2N2CCOCC2)CCC1C(=O)[O-]	REAL300013493828	0	48	-1.0	-47.01	361.02	5.03	-41.98
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCC1	REAL300013493829	0	45	-1.0	-44.00	354.56	3.08	-40.92
O=C([O-])CC(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C1CC1	REAL300013493830	0	48	-1.0	-50.71	379.82	3.91	-46.80
CC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493831	0	48	-1.0	-48.56	361.05	4.53	-44.03
CC(C)C[C@H](CNC(=O)NC1=CC=NC=C1N1CCOCC1)CC(=O)[O-]	REAL300013493832	0	53	-1.0	-48.97	400.01	4.19	-44.78
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493833	0	42	-1.0	-43.60	339.59	2.76	-40.84
O=C([O-])C1=CC=CC=C1CNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493834	0	45	-1.0	-52.44	365.32	4.04	-48.40
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493835	0	49	-1.0	-54.62	383.45	3.04	-51.58
O=C([O-])[C@H]1C[C@@H](NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493836	0	42	-1.0	-46.85	339.06	2.38	-44.47
O=C([O-])CN1CCC(NC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493837	0	50	-1.0	-47.59	386.22	1.53	-46.06
O=C([O-])C[NH+]1CCC(NC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493837	1	51	0.0	-37.81	388.12	3.69	-34.12
O=C([O-])[C@@H]1CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493838	0	45	-1.0	-50.99	346.79	4.34	-46.65
O=C([O-])[C@H]1CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493839	0	45	-1.0	-51.34	347.97	4.39	-46.95
O=C([O-])C1CC(NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493840	0	42	-1.0	-47.07	339.41	2.38	-44.69
O=C([O-])[C@H]1C[C@H](NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493841	0	42	-1.0	-47.90	338.92	2.43	-45.47
O=C([O-])C1=CC(CNC(=O)NC2=CC=NC=C2N2CCOCC2)=CC=C1	REAL300013493842	0	45	-1.0	-52.96	371.70	3.92	-49.04
CCC(CNC(=O)NC1=CC=NC=C1N1CCOCC1)C(=O)[O-]	REAL300013493843	0	44	-1.0	-44.23	347.38	2.69	-41.54
O=C([O-])CCC1CCCCN1C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493844	0	51	-1.0	-58.40	381.28	5.77	-52.63
O=C([O-])CCCCCCCNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493845	0	53	-1.0	-50.60	419.93	4.95	-45.65
O=C([O-])CCCCCCNC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493846	0	50	-1.0	-51.44	398.43	4.17	-47.27
CN(CCCC(=O)[O-])C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493847	0	44	-1.0	-52.56	351.54	4.20	-48.36
CC1(C(=O)[O-])CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493848	0	48	-1.0	-51.19	361.99	5.10	-46.09
COCC1(C(=O)[O-])CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493849	0	52	-1.0	-54.64	393.72	4.30	-50.34
COCCN(CCC(=O)[O-])C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493850	0	48	-1.0	-44.73	383.22	3.56	-41.17
O=C([O-])CCC1CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493851	0	51	-1.0	-52.07	387.63	5.80	-46.27
O=C([O-])C1CN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC2=CC=CC=C21	REAL300013493852	0	49	-1.0	-56.24	382.73	6.42	-49.82
O=C([O-])C(=O)N1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493853	0	46	-1.0	-44.43	360.61	2.96	-41.47
CC1CCC(C(=O)[O-])CN1C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493854	0	48	-1.0	-43.25	363.97	4.85	-38.40
O=C([O-])[C@@H]1CN(C(=O)NC2=CC=NC=C2N2CCOCC2)C[C@H]1C1=CC=CC=C1	REAL300013493855	0	52	-1.0	-44.97	410.28	6.95	-38.02
O=C([O-])C1(O)CCCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493856	0	46	-1.0	-49.26	356.45	1.94	-47.32
O=C([O-])C1CC(NC(=O)NC2=CC=NC=C2N2CCOCC2)C2=CC=CC=C21	REAL300013493857	0	49	-1.0	-49.25	393.63	5.20	-44.05
O=C([O-])CN1CCCCC(NC(=O)NC2=CC=NC=C2N2CCOCC2)C1=O	REAL300013493858	0	52	-1.0	-66.77	398.71	4.20	-62.57
O=C([O-])CN1C=NC(NC(=O)NC2=CC=NC=C2N2CCOCC2)=C1	REAL300013493859	0	42	-1.0	-48.39	348.40	4.54	-43.85
COCC1(C(=O)[O-])CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493860	0	52	-1.0	-51.23	392.42	4.40	-46.83
O=C([O-])C12CC(NC(=O)NC3=CC=NC=C3N3CCOCC3)(C1)C2	REAL300013493861	0	43	-1.0	-52.09	342.63	2.96	-49.13
O=C([O-])CC1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCCCC1	REAL300013493862	0	54	-1.0	-44.30	393.95	4.69	-39.61
O=C([O-])[C@H]1CC[C@@H](NC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493863	0	48	-1.0	-47.64	368.59	3.99	-43.65
O=C([O-])[C@H]1CC[C@H](CNC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493864	0	51	-1.0	-50.34	392.01	4.35	-45.99
O=C([O-])CC1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493865	0	48	-1.0	-45.06	366.27	4.96	-40.10
O=C([O-])COC1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493866	0	49	-1.0	-51.27	382.87	4.39	-46.88
O=C([O-])[C@@H]1CCC[C@H](NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493867	0	48	-1.0	-47.38	373.81	3.58	-43.80
O=C([O-])C1CCCC(NC(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493868	0	48	-1.0	-47.61	373.81	3.59	-44.02
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCCOC1	REAL300013493869	0	49	-1.0	-44.25	376.30	2.17	-42.08
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CCOC1	REAL300013493870	0	46	-1.0	-44.17	361.08	1.16	-43.01
O=C([O-])C1CC2CCC1N2C(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493871	0	46	-1.0	-47.62	346.98	5.05	-42.57
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)NC1=CC=NC=C1N1CCOCC1)C2	REAL300013493872	0	43	-1.0	-48.51	350.57	3.10	-45.41
O=C([O-])C1(CNC(=O)NC2=CC=NC=C2N2CCOCC2)CC1	REAL300013493873	0	42	-1.0	-43.60	339.59	2.76	-40.84
O=C([O-])C1CN(C(=O)NC2=CC=NC=C2N2CCOCC2)CC12CCC2	REAL300013493874	0	49	-1.0	-43.49	375.53	5.13	-38.36
O=C([O-])C1(C(F)(F)F)CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493875	0	45	-1.0	-43.57	368.53	4.13	-39.44
CC1(C(=O)[O-])CN(C(=O)NC2=CC=NC=C2N2CCOCC2)CCO1	REAL300013493876	0	46	-1.0	-51.15	354.60	3.64	-47.51
COC1CC(C(=O)[O-])CN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493877	0	49	-1.0	-49.59	380.61	3.34	-46.25
O=C([O-])CN1C=CC2=CC(NC(=O)NC3=CC=NC=C3N3CCOCC3)=CC=C21	REAL300013493878	0	49	-1.0	-52.42	400.08	6.14	-46.28
O=C([O-])C1CCN(C(=O)NC2=CC=NC=C2N2CCOCC2)C1	REAL300013493879	0	42	-1.0	-47.43	334.28	3.43	-44.00
O=C([O-])[C@]12C[C@H]1[C@@H](NC(=O)NC1=CC=NC=C1N1CCOCC1)C2	REAL300013493880	0	43	-1.0	-51.37	350.12	3.11	-48.26
O=C([O-])CC1(NC(=O)NC2=CC=NC=C2N2CCOCC2)CCCCC1	REAL300013493881	0	51	-1.0	-47.87	376.91	5.04	-42.83
CC(CCC(=O)[O-])NC(=O)NC1=CC=NC=C1N1CCOCC1	REAL300013493882	0	44	-1.0	-46.02	353.70	2.82	-43.20
CC1=C(NC(=O)N2CCC(C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493883	0	39	-1.0	-49.14	325.70	6.70	-42.44
CC1=C(NC(=O)NC2=CC=CC(CC(=O)[O-])=C2)N(C)N=C1C(F)(F)F	REAL300013493884	0	39	-1.0	-47.59	344.44	6.95	-40.64
CC1=C(NC(=O)NCC2=CC=C(C(=O)[O-])C=C2)N(C)N=C1C(F)(F)F	REAL300013493885	0	39	-1.0	-52.41	348.29	6.28	-46.13
CC1=C(NC(=O)NC(C)(C)CCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493886	0	41	-1.0	-45.27	337.07	5.11	-40.16
CC1=C(NC(=O)N2CCOC(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493887	0	37	-1.0	-50.04	315.48	5.16	-44.88
CC1=C(NC(=O)N(C)CCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493888	0	35	-1.0	-49.86	306.60	5.75	-44.11
CC1=C(NC(=O)NC2CCC(C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493889	0	42	-1.0	-52.19	346.88	5.96	-46.23
CC1=C(NC(=O)NCCCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493890	0	38	-1.0	-51.11	332.03	4.95	-46.16
CC1=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)N(C)N=C1C(F)(F)F	REAL300013493891	0	39	-1.0	-53.74	348.30	6.27	-47.47
CC1=C(NC(=O)NCCCCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493892	0	41	-1.0	-50.13	353.53	5.73	-44.40
CC1=C(NC(=O)NCC(C)(O)C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493893	0	36	-1.0	-46.06	317.54	1.72	-44.34
CC1=C(NC(=O)NCC(C)(C)C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493894	0	38	-1.0	-50.04	323.89	4.85	-45.19
CC1=C(NC(=O)NC2=CC=CC(CCC(=O)[O-])=C2)N(C)N=C1C(F)(F)F	REAL300013493895	0	42	-1.0	-48.70	365.84	7.76	-40.94
CC1=C(NC(=O)N2CCC(C)(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493896	0	39	-1.0	-45.49	326.82	6.33	-39.16
CC1=C(NC(=O)N(C)CC(C)C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493897	0	38	-1.0	-52.38	321.74	6.33	-46.05
CC1=C(NC(=O)N2CC(C)CC(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493898	0	42	-1.0	-40.49	344.54	7.23	-33.26
CC1=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493899	0	42	-1.0	-49.01	337.63	6.89	-42.12
CC1=C(NC(=O)NCCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493900	0	35	-1.0	-46.42	310.53	4.17	-42.25
CC1=C(NC(=O)N2CCC(C)C(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493901	0	42	-1.0	-50.74	341.81	7.17	-43.57
CC1=C(NC(=O)NCC2(C(=O)[O-])CCOCC2)N(C)N=C1C(F)(F)F	REAL300013493902	0	43	-1.0	-41.07	344.95	4.36	-36.71
CC1=C(NC(=O)NCCC(C)(C)C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493903	0	41	-1.0	-47.15	343.82	5.06	-42.09
CCC(CC)(CNC(=O)NC1=C(C)C(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300013493904	0	44	-1.0	-42.87	353.22	6.18	-36.69
CC1=C(NC(=O)NC2(CC(=O)[O-])CCC2)N(C)N=C1C(F)(F)F	REAL300013493905	0	39	-1.0	-45.25	328.23	5.71	-39.54
CC1=C(NC(=O)NCC(C)C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493906	0	35	-1.0	-48.59	306.71	4.12	-44.47
CC1=C(NC(=O)NCC(C(=O)[O-])C(C)C)N(C)N=C1C(F)(F)F	REAL300013493907	0	41	-1.0	-42.82	339.31	5.42	-37.40
CC1=C(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)[O-])C2(C)C)N(C)N=C1C(F)(F)F	REAL300013493908	0	48	-1.0	-55.41	388.76	7.27	-48.14
CC1=C(NC(=O)NCC(C)(C(=O)[O-])C2=CC=CC=C2)N(C)N=C1C(F)(F)F	REAL300013493909	0	45	-1.0	-45.50	379.41	7.49	-38.01
CC1=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493910	0	39	-1.0	-45.68	336.16	5.50	-40.18
CC1=C(NC(=O)N2CCC(CCC(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493911	0	45	-1.0	-50.10	365.00	8.09	-42.01
CC1=C(NC(=O)N2C[C@H]3COC[C@@]3(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493912	0	41	-1.0	-44.86	339.93	5.01	-39.85
CC1=C(NC(=O)NCC2(C(=O)[O-])CCCC2)N(C)N=C1C(F)(F)F	REAL300013493913	0	42	-1.0	-41.72	341.93	6.44	-35.28
CC1=C(NC(=O)N2CCC(C(=O)[O-])C(C)C2)N(C)N=C1C(F)(F)F	REAL300013493914	0	42	-1.0	-47.27	339.01	7.46	-39.81
CC1=C(NC(=O)NCC2(C(=O)[O-])CCC2)N(C)N=C1C(F)(F)F	REAL300013493915	0	39	-1.0	-41.41	327.86	5.38	-36.03
CC1=C(NC(=O)NCC(CC(=O)[O-])C2CC2)N(C)N=C1C(F)(F)F	REAL300013493916	0	42	-1.0	-48.58	351.93	6.12	-42.46
CC1=C(NC(=O)N2CCC(C)(C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493917	0	42	-1.0	-49.01	337.63	6.89	-42.12
CC1=C(NC(=O)NC[C@H](CC(=O)[O-])CC(C)C)N(C)N=C1C(F)(F)F	REAL300013493918	0	47	-1.0	-48.21	375.78	6.59	-41.62
CC1=C(NC(=O)NCC2(C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493919	0	36	-1.0	-39.74	311.77	4.99	-34.75
CC1=C(NC(=O)NCC2=CC=CC=C2C(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493920	0	39	-1.0	-49.52	337.85	6.37	-43.15
COCC1(C(=O)[O-])CCN(C(=O)NC2=C(C)C(C(F)(F)F)=NN2C)C1	REAL300013493921	0	43	-1.0	-53.03	358.95	5.43	-47.60
CC1=C(NC(=O)N[C@H]2C[C@@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493922	0	36	-1.0	-46.17	313.77	4.81	-41.36
CC1=C(NC(=O)NC2CCN(CC(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493923	0	44	-1.0	-48.25	363.57	3.74	-44.51
CC1=C(NC(=O)NC2CC[NH+](CC(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493923	1	45	0.0	-39.97	365.71	5.95	-34.02
CC1=C(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493924	0	39	-1.0	-51.48	326.42	6.70	-44.78
CC1=C(NC(=O)N2CCC[C@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493925	0	39	-1.0	-51.74	327.06	6.79	-44.95
CC1=C(NC(=O)NC2CC(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493926	0	36	-1.0	-46.17	311.56	4.74	-41.43
CC1=C(NC(=O)N[C@H]2C[C@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493927	0	36	-1.0	-48.56	317.77	4.86	-43.70
CC1=C(NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)N(C)N=C1C(F)(F)F	REAL300013493928	0	39	-1.0	-53.74	348.30	6.27	-47.47
CCC(CNC(=O)NC1=C(C)C(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300013493929	0	38	-1.0	-44.58	329.54	4.84	-39.74
CC1=C(NC(=O)N2CCCCC2CCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493930	0	45	-1.0	-56.18	354.39	7.99	-48.19
CC1=C(NC(=O)NCCCCCCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493931	0	47	-1.0	-51.54	396.53	7.30	-44.24
CC1=C(NC(=O)NCCCCCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493932	0	44	-1.0	-52.32	375.03	6.51	-45.81
CC1=C(NC(=O)N(C)CCCC(=O)[O-])N(C)N=C1C(F)(F)F	REAL300013493933	0	38	-1.0	-51.68	328.10	6.55	-45.13
CC1=C(NC(=O)N2CCCC(C)(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493934	0	42	-1.0	-51.66	341.38	7.46	-44.20
COCC1(C(=O)[O-])CCCN(C(=O)NC2=C(C)C(C(F)(F)F)=NN2C)C1	REAL300013493935	0	46	-1.0	-54.56	372.76	7.28	-47.28
COCCN(CCC(=O)[O-])C(=O)NC1=C(C)C(C(F)(F)F)=NN1C	REAL300013493936	0	42	-1.0	-41.81	359.79	5.90	-35.91
CC1=C(NC(=O)N2CCCC(CCC(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493937	0	45	-1.0	-52.85	366.72	8.19	-44.66
CC1=C(NC(=O)N2CC3=CC=CC=C3C(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493938	0	43	-1.0	-51.83	353.05	9.00	-42.83
CC1=C(NC(=O)N2CCN(C(=O)C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493939	0	40	-1.0	-43.38	337.21	5.36	-38.02
CC1=C(NC(=O)N2CC(C(=O)[O-])CCC2C)N(C)N=C1C(F)(F)F	REAL300013493940	0	42	-1.0	-41.33	340.33	7.24	-34.09
CC1=C(NC(=O)N2C[C@@H](C3=CC=CC=C3)[C@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493941	0	46	-1.0	-44.16	393.19	9.30	-34.86
CC1=C(NC(=O)N2CCCC(O)(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493942	0	40	-1.0	-49.22	336.01	4.31	-44.91
CC1=C(NC(=O)NC2CC(C(=O)[O-])C3=CC=CC=C32)N(C)N=C1C(F)(F)F	REAL300013493943	0	43	-1.0	-47.20	358.73	7.14	-40.06
CC1=C(NC(=O)NC2CCCCN(CC(=O)[O-])C2=O)N(C)N=C1C(F)(F)F	REAL300013493944	0	46	-1.0	-62.80	373.58	6.42	-56.38
CC1=C(NC(=O)NC2=CN(CC(=O)[O-])C=N2)N(C)N=C1C(F)(F)F	REAL300013493945	0	36	-1.0	-46.87	320.95	6.89	-39.98
COCC1(C(=O)[O-])CCN(C(=O)NC2=C(C)C(C(F)(F)F)=NN2C)CC1	REAL300013493946	0	46	-1.0	-51.45	369.97	6.90	-44.55
CC1=C(NC(=O)NC23CC(C(=O)[O-])(C2)C3)N(C)N=C1C(F)(F)F	REAL300013493947	0	37	-1.0	-51.14	323.88	5.03	-46.11
CC1=C(NC(=O)NCC2(CC(=O)[O-])CCCCC2)N(C)N=C1C(F)(F)F	REAL300013493948	0	48	-1.0	-51.39	370.71	6.94	-44.45
CC1=C(NC(=O)N[C@H]2CC[C@@H](C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493949	0	42	-1.0	-47.92	350.20	6.40	-41.52
CC1=C(NC(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493950	0	45	-1.0	-51.57	366.63	6.68	-44.89
CC1=C(NC(=O)N2CCC(CC(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493951	0	42	-1.0	-44.61	342.69	7.31	-37.30
CC1=C(NC(=O)N2CCC(OCC(=O)[O-])CC2)N(C)N=C1C(F)(F)F	REAL300013493952	0	43	-1.0	-51.68	359.29	6.74	-44.94
CC1=C(NC(=O)N[C@H]2CCC[C@@H](C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493953	0	42	-1.0	-47.62	346.89	5.95	-41.67
CC1=C(NC(=O)NC2CCCC(C(=O)[O-])C2)N(C)N=C1C(F)(F)F	REAL300013493954	0	42	-1.0	-46.53	346.35	5.94	-40.59
CC1=C(NC(=O)NCC2(C(=O)[O-])CCCOC2)N(C)N=C1C(F)(F)F	REAL300013493955	0	43	-1.0	-45.89	355.05	4.88	-41.01
CC1=C(NC(=O)NCC2(C(=O)[O-])CCOC2)N(C)N=C1C(F)(F)F	REAL300013493956	0	40	-1.0	-41.71	333.63	3.50	-38.21
CC1=C(NC(=O)N2C3CCC2C(C(=O)[O-])C3)N(C)N=C1C(F)(F)F	REAL300013493957	0	40	-1.0	-47.15	331.88	7.15	-40.00
CC1=C(NC(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)N(C)N=C1C(F)(F)F	REAL300013493958	0	37	-1.0	-48.23	333.07	5.51	-42.72
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CC1CCC(NC(=O)NCCCCC(=O)[O-])CC2=CC=CC=C21	REAL300013685024	0	48	-1.0	-54.46	364.81	7.80	-46.66
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COC(=O)C1=CN(CC2CN(C(=O)NCCCCC(=O)[O-])CCO2)N=N1	REAL300013685033	0	48	-1.0	-59.83	402.64	4.22	-55.61
COC(=O)C1=NN(C2CCCN(C(=O)NCCCCC(=O)[O-])C2)C=C1	REAL300013685034	0	48	-1.0	-58.18	391.67	7.01	-51.17
CN(C[C@@H]1CCC[N@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCCCCC(=O)[O-]	REAL300013685035	0	57	0.0	-74.41	421.29	8.08	-66.33
CN(C[C@@H]1CCC[N@@H+](C)[C@H]1C1=CC=NN1C)C(=O)NCCCCC(=O)[O-]	REAL300013685035	1	57	0.0	-75.33	416.18	7.54	-67.79
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)NCCCCC(=O)[O-]	REAL300013685035	1	56	-1.0	-51.03	420.89	5.92	-45.11
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CCOC1=CC=CC=C1OC1CCN(C(=O)NCCCCC(=O)[O-])C1	REAL300013685039	0	50	-1.0	-55.09	402.15	8.02	-47.07
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O=C([O-])CCCCNC(=O)NCCN1C=C(C2=COC=C2)C=N1	REAL300013685041	0	42	-1.0	-60.00	364.55	4.94	-55.06
O=C([O-])CCCCNC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1	REAL300013685042	0	39	-1.0	-51.92	331.16	5.68	-46.24
CC(C)(C)C[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCCC(=O)[O-]	REAL300013685043	0	63	0.0	-79.73	470.93	10.46	-69.27
CC(C)(C)C[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1NC(=O)NCCCCC(=O)[O-]	REAL300013685043	1	63	0.0	-78.45	471.14	10.45	-68.00
O=C([O-])CCCCNC(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1	REAL300013685044	0	42	-1.0	-61.98	356.84	3.67	-58.31
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)NCCCCC(=O)[O-]	REAL300013685045	0	48	-1.0	-56.97	395.43	8.70	-48.27
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O=C([O-])CCCCNC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1	REAL300013685047	0	44	-1.0	-53.76	397.48	3.83	-49.93
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CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)NCCCCC(=O)[O-])N1	REAL300013685049	0	49	-1.0	-56.56	373.37	7.51	-49.05
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)NCCCCC(=O)[O-])[C@H]1CC2	REAL300013685049	1	49	-1.0	-53.43	374.41	7.45	-45.98
CN1N=C(CNC(=O)NCCCCC(=O)[O-])C(Br)=C1Cl	REAL300013685050	0	35	-1.0	-51.16	338.82	3.85	-47.31
O=C([O-])CCCCNC(=O)NCCC1CCOC2=CC=CC=C21	REAL300013685051	0	46	-1.0	-52.72	367.70	6.31	-46.41
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)NCCCCC(=O)[O-]	REAL300013685052	0	38	-1.0	-51.14	355.55	4.19	-46.95
CC1(C)C[C@H](NC(=O)NCCCCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL300013685053	0	46	-1.0	-54.16	367.28	6.08	-48.08
CN1C2=CC=CC=C2C(NC(=O)NCCCCC(=O)[O-])CS1(=O)=O	REAL300013685054	0	44	-1.0	-58.53	362.30	2.58	-55.95
C[N@@H+]1CCC2=C(C=C(CNC(=O)NCCCCC(=O)[O-])C(=O)N2)C1	REAL300013685055	0	48	0.0	-98.13	384.43	4.37	-93.76
C[N@H+]1CCC2=C(C=C(CNC(=O)NCCCCC(=O)[O-])C(=O)N2)C1	REAL300013685055	1	48	0.0	-98.23	384.44	4.38	-93.85
CN1CCC2=C(C=C(CNC(=O)NCCCCC(=O)[O-])C(=O)N2)C1	REAL300013685055	1	47	-1.0	-58.91	376.38	1.46	-57.45
CC1(C)OC2=CC=C(CNC(=O)NCCCCC(=O)[O-])C=C2O1	REAL300013685056	0	44	-1.0	-52.71	367.55	5.53	-47.18
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CN(C(=O)NCCCCC(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL300013685058	0	41	-1.0	-53.78	353.59	8.65	-45.13
CN(C)C1=NC=CC2=C1CCN(C(=O)NCCCCC(=O)[O-])C2	REAL300013685059	0	46	-1.0	-53.36	365.75	6.80	-46.56
CN(C)C1=[NH+]C=CC2=C1CCN(C(=O)NCCCCC(=O)[O-])C2	REAL300013685059	1	47	0.0	-73.38	366.63	7.24	-66.14
C[C@@H]1CN(C(=O)NCCCCC(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL300013685060	0	46	-1.0	-50.72	375.15	7.90	-42.82
O=C([O-])CCCCNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21	REAL300013685061	0	50	-1.0	-49.74	396.04	8.55	-41.19
O=C([O-])CCCCNC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1	REAL300013685062	0	57	-1.0	-51.92	433.51	10.38	-41.54
COC1=CC=C(C(CF)NC(=O)NCCCCC(=O)[O-])C=C1	REAL300013685063	0	42	-1.0	-54.66	349.95	5.43	-49.23
O=C([O-])CCCCNC(=O)NC(CF)C1=CC=C(Cl)C=C1	REAL300013685064	0	38	-1.0	-53.31	337.18	6.65	-46.66
O=C([O-])CCCCNC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL300013685065	0	47	-1.0	-54.10	375.04	6.73	-47.37
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)NCCCCC(=O)[O-]	REAL300013685066	0	41	-1.0	-53.78	353.97	8.51	-45.27
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COC1=CC=C(C2(CNC(=O)NCC3=CC=CC(C(=O)[O-])=C3)CCOCC2)C=C1	REAL300013685993	0	54	-1.0	-56.08	422.64	6.91	-49.17
COC1=CC=C(C2(CNC(=O)NCC3=CC=CC(C(=O)[O-])=C3)CCCCC2)C=C1	REAL300013685994	0	56	-1.0	-53.45	431.03	9.23	-44.22
CC1=C(C(C)NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)SC(C2=CC=CC=C2)=N1	REAL300013685995	0	48	-1.0	-54.12	418.62	8.91	-45.21
CNS(=O)(=O)C1=CC=C(C(C)NC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300013685996	0	47	-1.0	-58.75	409.68	3.59	-55.16
CC(CNC(=O)NCC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300013685997	0	42	-1.0	-54.20	359.07	7.97	-46.23
CC1CCCCC1CNC(=O)NCC1=CC=CC(C(=O)[O-])=C1	REAL300013685998	0	45	-1.0	-52.09	354.65	7.44	-44.65
CC1CCCC(CNC(=O)NCC2=CC=CC(C(=O)[O-])=C2)C1	REAL300013685999	0	45	-1.0	-52.12	358.51	7.58	-44.54
CC1CCC(CNC(=O)NCC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300013686000	0	45	-1.0	-52.29	351.47	7.37	-44.92
CC(C)(CNC(=O)N1CCN(C2CCCCC2)C(=O)C1)C(=O)[O-]	REAL300013716639	0	49	-1.0	-52.08	362.03	7.02	-45.06
CC(C)(CNC(=O)N1CCC(N2C=C([N+](=O)[O-])C=N2)CC1)C(=O)[O-]	REAL300013716640	0	44	-1.0	-56.55	358.05	6.94	-49.61
COC(=O)[C@@H]1CN(C(=O)NCC(C)(C)C(=O)[O-])C[C@H]1C1=CC=C(OC)C=C1	REAL300013716641	0	52	-1.0	-53.83	414.84	8.02	-45.81
CCOC(=O)C12CCCC1N(C(=O)NCC(C)(C)C(=O)[O-])CC2	REAL300013716642	0	48	-1.0	-61.19	369.18	7.95	-53.24
CC(C)(CNC(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O)C(=O)[O-]	REAL300013716643	0	46	-1.0	-64.68	381.72	6.49	-58.19
COC(=O)C1=CC(CNC(=O)NCC(C)(C)C(=O)[O-])=C(C)S1	REAL300013716644	0	41	-1.0	-54.11	356.69	5.59	-48.52
CC(C)N1C=C([C@@H]2CN(C(=O)NCC(C)(C)C(=O)[O-])C[C@H]2CO)C=N1	REAL300013716645	0	52	-1.0	-54.98	406.94	4.59	-50.39
COC(=O)N1CCN(C(=O)NCC(C)(C)C(=O)[O-])C[C@@H]1C	REAL300013716646	0	43	-1.0	-53.36	335.12	5.16	-48.20
COC(=O)C1=CN(CC2CCCN2C(=O)NCC(C)(C)C(=O)[O-])N=N1	REAL300013716647	0	47	-1.0	-58.87	385.83	5.60	-53.27
CC(C)(CNC(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1)C(=O)[O-]	REAL300013716648	0	47	-1.0	-53.12	393.77	6.71	-46.41
CC(C)(CNC(=O)N1CCC(OCC(=O)[O-])CC1)C(=O)[O-]	REAL300013716649	0	41	-2.0	-101.98	330.63	6.11	-95.87
COC(=O)CC1CC(C)(C)CN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716650	0	47	-1.0	-53.25	366.14	7.09	-46.16
CC1CCC(NC(=O)NCC(C)(C)C(=O)[O-])CC2=CC=CC=C21	REAL300013716651	0	48	-1.0	-55.98	357.25	7.68	-48.30
CC(C)(CNC(=O)NC1(C2=NC=CC=N2)CCOC1)C(=O)[O-]	REAL300013716652	0	41	-1.0	-56.53	325.07	3.15	-53.38
CC(C)(CNC(=O)NCC(C)(C)C1=COC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013716653	0	50	-1.0	-60.32	403.43	5.83	-54.49
COC(=O)C1CN(C(=O)NCC(C)(C)C(=O)[O-])CC(F)(F)C1	REAL300013716654	0	41	-1.0	-52.94	334.68	6.29	-46.65
COC(=O)C1(C2CCCN(C(=O)NCC(C)(C)C(=O)[O-])C2)CC(F)(F)C1	REAL300013716655	0	51	-1.0	-55.01	388.49	8.39	-46.62
CC(C)(CNC(=O)N1C[C@@H](F)[C@@H](C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013716656	0	42	-1.0	-53.70	334.30	8.04	-45.66
CC(C)(CNC(=O)NC1(C2CCCO2)CCOCC1)C(=O)[O-]	REAL300013716657	0	47	-1.0	-54.96	345.08	5.34	-49.62
CC(C)(CNC(=O)NCC1CCCC2(CCC2)C1O)C(=O)[O-]	REAL300013716658	0	49	-1.0	-50.94	362.18	4.39	-46.55
CC(C)(CNC(=O)NCCC1=NC=CC(C(F)(F)F)=N1)C(=O)[O-]	REAL300013716659	0	39	-1.0	-56.99	343.18	4.10	-52.89
COC(=O)C1=CN(CC2CN(C(=O)NCC(C)(C)C(=O)[O-])CCO2)N=N1	REAL300013716660	0	48	-1.0	-61.78	394.54	4.09	-57.69
COC(=O)C1=NN(C2CCCN(C(=O)NCC(C)(C)C(=O)[O-])C2)C=C1	REAL300013716661	0	48	-1.0	-58.70	383.53	6.90	-51.80
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
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716662	1	56	-1.0	-51.59	413.33	5.79	-45.80
CC(C)(CNC(=O)NCC1(CO)CC2CCC1CC2)C(=O)[O-]	REAL300013716663	0	49	-1.0	-52.88	352.36	4.32	-48.56
CC(C)(CNC(=O)N1CCOCC1C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300013716664	0	43	-1.0	-51.93	346.88	6.94	-44.99
CC(C)(CNC(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1)C(=O)[O-]	REAL300013716665	0	45	-1.0	-54.43	364.00	8.86	-45.57
CCOC1=CC=CC=C1OC1CCN(C(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716666	0	50	-1.0	-55.55	394.01	7.89	-47.66
CC(C)(CNC(=O)N1CCCC1C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300013716667	0	42	-1.0	-54.11	347.77	9.30	-44.81
CC(C)(CNC(=O)NCCN1C=C(C2=COC=C2)C=N1)C(=O)[O-]	REAL300013716668	0	42	-1.0	-60.75	356.40	4.83	-55.92
CC(C)(CNC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1)C(=O)[O-]	REAL300013716669	0	39	-1.0	-52.00	323.61	5.56	-46.44
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
CC(C)(CNC(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1)C(=O)[O-]	REAL300013716671	0	42	-1.0	-62.31	349.43	3.55	-58.76
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716672	0	48	-1.0	-58.25	387.28	8.60	-49.65
CC(C)(CNC(=O)NCC1=CC=C(C2=NNC=N2)C=C1)C(=O)[O-]	REAL300013716673	0	41	-1.0	-57.01	346.32	6.01	-51.00
CC(C)(CNC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300013716674	0	44	-1.0	-53.65	389.34	3.72	-49.93
CC(C)(CNC(=O)N1CCN(C2=CC=NC=N2)CC1)C(=O)[O-]	REAL300013716675	0	42	-1.0	-55.02	329.30	5.69	-49.33
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)NCC(C)(C)C(=O)[O-])N1	REAL300013716676	0	49	-1.0	-55.05	366.25	7.34	-47.71
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)NCC(C)(C)C(=O)[O-])[C@H]1CC2	REAL300013716676	1	49	-1.0	-53.55	366.26	7.34	-46.21
CN1N=C(CNC(=O)NCC(C)(C)C(=O)[O-])C(Br)=C1Cl	REAL300013716677	0	35	-1.0	-51.22	330.68	3.75	-47.47
CC(C)(CNC(=O)NCCC1CCOC2=CC=CC=C21)C(=O)[O-]	REAL300013716678	0	46	-1.0	-53.14	359.56	6.20	-46.94
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716679	0	38	-1.0	-50.64	347.41	4.09	-46.55
CC(C)(CNC(=O)N[C@H]1CC(C)(C)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013716680	0	46	-1.0	-55.36	359.11	5.96	-49.40
CN1C2=CC=CC=C2C(NC(=O)NCC(C)(C)C(=O)[O-])CS1(=O)=O	REAL300013716681	0	44	-1.0	-59.20	354.74	2.46	-56.74
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
CN1CCC2=C(C=C(CNC(=O)NCC(C)(C)C(=O)[O-])C(=O)N2)C1	REAL300013716682	1	47	-1.0	-59.81	368.81	1.34	-58.47
CC(C)(CNC(=O)NCC1=CC=C2OC(C)(C)OC2=C1)C(=O)[O-]	REAL300013716683	0	44	-1.0	-52.96	359.40	5.42	-47.54
CC(C)(CNC(=O)NC(CF)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300013716684	0	38	-1.0	-55.14	333.57	6.63	-48.51
CN(C(=O)NCC(C)(C)C(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL300013716685	0	41	-1.0	-54.86	346.03	8.51	-46.35
CN(C)C1=NC=CC2=C1CCN(C(=O)NCC(C)(C)C(=O)[O-])C2	REAL300013716686	0	46	-1.0	-53.41	357.61	6.68	-46.73
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
C[C@@H]1CN(C(=O)NCC(C)(C)C(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL300013716687	0	46	-1.0	-50.61	367.59	7.77	-42.84
CC(C)(CNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013716688	0	50	-1.0	-50.24	390.23	7.74	-42.50
CC(C)(CNC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1)C(=O)[O-]	REAL300013716689	0	57	-1.0	-53.93	425.96	10.26	-43.67
COC1=CC=C(C(CF)NC(=O)NCC(C)(C)C(=O)[O-])C=C1	REAL300013716690	0	42	-1.0	-55.67	342.39	5.31	-50.36
CC(C)(CNC(=O)NC(CF)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300013716691	0	38	-1.0	-54.23	329.63	6.53	-47.70
CC(C)(CNC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013716692	0	47	-1.0	-55.43	369.76	6.75	-48.68
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716693	0	41	-1.0	-54.69	346.41	8.38	-46.31
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716694	0	46	-1.0	-66.34	369.40	2.85	-63.49
CC(C)(CNC(=O)NCC1=NC2=C(CCCCC2)S1)C(=O)[O-]	REAL300013716695	0	44	-1.0	-51.63	357.63	5.41	-46.22
CC(C)(CNC(=O)NCC1=NC2=C(CC(C)(C)CC2)S1)C(=O)[O-]	REAL300013716696	0	47	-1.0	-51.31	376.04	5.76	-45.55
CC1=CC([C@@H](C)NC(=O)NCC(C)(C)C(=O)[O-])=CC=C1Br	REAL300013716697	0	41	-1.0	-50.81	348.74	7.17	-43.64
CC(C)(CNC(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL300013716698	0	44	-1.0	-51.62	350.10	6.61	-45.01
CC(CCC1=CC=CC=C1F)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716699	0	44	-1.0	-52.65	360.07	7.73	-44.92
CC(C)(CNC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL300013716700	0	35	-1.0	-49.92	319.53	6.22	-43.70
CC(C)(CNC(=O)N1CCCC1CC1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300013716701	0	51	-1.0	-55.11	388.23	10.98	-44.13
CC(C)(CNC(=O)N1CCC2=C(C1)C1=CC=CC=C1C=C2)C(=O)[O-]	REAL300013716702	0	45	-1.0	-52.56	350.40	9.78	-42.78
CC(C)(CNC(=O)N1CC2=CC=CC3=C2C(CCC3)C1)C(=O)[O-]	REAL300013716703	0	46	-1.0	-51.99	348.09	9.04	-42.95
CC(C)(CNC(=O)NC1CCCCCC1C1=CC=CC=C1)C(=O)[O-]	REAL300013716704	0	51	-1.0	-53.18	377.16	9.63	-43.55
COC(=O)C[C@@H]1C[C@H](F)CN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716705	0	41	-1.0	-51.30	331.41	6.12	-45.18
CN(C)C1=NC=CC2=C1CCN(C(=O)NCC(C)(C)C(=O)[O-])C2	REAL300013716706	0	46	-1.0	-53.41	357.61	6.68	-46.73
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
CCCC(CC1=CC=CC=C1)N(CC)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716707	0	53	-1.0	-54.39	402.12	11.26	-43.13
CC(C)(C)C(NC(=O)NCC(C)(C)C(=O)[O-])C1=NC=CC=N1	REAL300013716708	0	45	-1.0	-53.63	347.49	4.97	-48.66
CC1=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=NN1CC(C)C	REAL300013716709	0	47	-1.0	-52.95	367.14	5.25	-47.70
CN1C(C)(C)C(NC(=O)NCC(C)(C)C(=O)[O-])CS1(=O)=O	REAL300013716710	0	43	-1.0	-54.38	346.05	1.23	-53.15
CC(C)(CNC(=O)N1CC2(CC1CO)CCOCC2)C(=O)[O-]	REAL300013716711	0	47	-1.0	-55.80	348.88	4.02	-51.78
C=CCN(C(=O)NCC(C)(C)C(=O)[O-])C1CCC2=CC=CC=C21	REAL300013716712	0	46	-1.0	-53.63	352.07	9.51	-44.12
CC(C)(CNC(=O)NCC1=CC=NC(Cl)=C1F)C(=O)[O-]	REAL300013716713	0	34	-1.0	-53.15	308.74	3.80	-49.35
COC(=O)[C@H]1CC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716714	0	44	-1.0	-53.26	343.73	5.90	-47.36
CC(NC(=O)NCC(C)(C)C(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL300013716715	0	47	-1.0	-52.97	376.76	6.24	-46.73
CCC(C)N(CCC1=CC=CC=C1F)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716716	0	50	-1.0	-50.87	386.94	10.66	-40.21
CC1=CC=C(C2(C)CCN(C(=O)NCC(C)(C)C(=O)[O-])CC2)C=C1	REAL300013716717	0	51	-1.0	-52.66	376.70	9.77	-42.89
COC(=O)C1=CC([C@H](C)NC(=O)NCC(C)(C)C(=O)[O-])=CC=C1OC	REAL300013716718	0	48	-1.0	-57.60	390.76	6.70	-50.90
CCN(C(=O)NCC(C)(C)C(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL300013716719	0	55	-1.0	-56.40	406.33	11.83	-44.57
CC(C)(CNC(=O)N1CCC(NC2=CC=NC=C2Cl)CC1)C(=O)[O-]	REAL300013716720	0	46	-1.0	-53.63	370.73	6.20	-47.43
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
CCCN(CC1=CC=C(F)C=C1C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716721	0	47	-1.0	-52.17	373.09	10.41	-41.76
CC(C)(CNC(=O)N1CC(O)CC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013716722	0	43	-1.0	-53.51	364.62	5.97	-47.54
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716723	0	45	-1.0	-49.94	372.15	10.06	-39.88
CC(C)(CNC(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1)C(=O)[O-]	REAL300013716724	0	50	-1.0	-56.38	392.83	6.69	-49.69
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716725	0	50	-1.0	-55.76	384.19	5.52	-50.24
CC(C)(CNC(=O)N1C[C@@]2(CO)CCC[C@@]2(CO)C1)C(=O)[O-]	REAL300013716726	0	47	-1.0	-57.51	351.60	0.97	-56.54
COC(=O)CC[C@H]1C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716727	0	44	-1.0	-54.88	355.88	5.77	-49.11
CC(C)(CNC(=O)NCC1=CC=CC(Br)=N1)C(=O)[O-]	REAL300013716728	0	34	-1.0	-53.29	307.59	3.79	-49.50
CC1=NC(C2=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C2)=NN1	REAL300013716729	0	44	-1.0	-56.53	368.89	5.84	-50.69
CC(C)(CNC(=O)NCC1(C(=O)[O-])CCCOC1)C(=O)[O-]	REAL300013716730	0	41	-2.0	-102.48	327.10	4.24	-98.24
COC(=O)C[C@@H]1CN(C(=O)NCC(C)(C)C(=O)[O-])C[C@H]1O	REAL300013716731	0	42	-1.0	-58.62	338.87	2.53	-56.09
COC(=O)[C@H]1CC[C@H](NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716732	0	44	-1.0	-57.30	348.16	5.48	-51.82
COC(=O)CCCCCCCCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716733	0	55	-1.0	-55.61	437.79	8.37	-47.24
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)NCC(C)(C)C(=O)[O-])C(C)C	REAL300013716734	0	54	-1.0	-51.96	407.41	8.04	-43.92
CC1=C(Br)C(CNC(=O)NCC(C)(C)C(=O)[O-])=C(C)S1	REAL300013716735	0	38	-1.0	-50.88	341.85	6.10	-44.78
C[C@H]1CN(C(=O)NCC(C)(C)C(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL300013716736	0	45	-1.0	-50.19	349.34	9.74	-40.45
CC(C)(CNC(=O)NCC(CO)C1=CC=CC(F)=C1)C(=O)[O-]	REAL300013716737	0	42	-1.0	-53.72	346.08	3.22	-50.50
CCCN(CC1=CC=C(F)C=C1F)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716738	0	44	-1.0	-57.97	358.35	9.35	-48.62
CC(C)(CNC(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1)C(=O)[O-]	REAL300013716739	0	46	-1.0	-56.35	385.65	5.31	-51.04
CC(C)(CNC(=O)N1CCOC(C2=CC=CC3=CC=CC=C32)C1)C(=O)[O-]	REAL300013716740	0	49	-1.0	-54.45	381.44	9.15	-45.30
CC(C)(CNC(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013716741	0	48	-1.0	-60.69	385.65	6.12	-54.57
CC(C)(CNC(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21)C(=O)[O-]	REAL300013716742	0	46	-1.0	-49.46	361.72	10.23	-39.23
CC(C)(CNC(=O)N1CCN2C(=NC3=C2CCCCC3)C1)C(=O)[O-]	REAL300013716743	0	49	-1.0	-53.35	367.78	8.30	-45.05
CC(C)(CNC(=O)N1CCC2=C(C=CN=C2Cl)C1)C(=O)[O-]	REAL300013716744	0	38	-1.0	-54.11	316.43	6.27	-47.84
CC(C)CN(C(=O)NCC(C)(C)C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300013716745	0	50	-1.0	-49.95	393.59	11.33	-38.62
CC(C)(CNC(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12)C(=O)[O-]	REAL300013716746	0	44	-1.0	-62.21	373.26	6.62	-55.59
CC(C)(CNC(=O)N1CCCCC1CC1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300013716747	0	49	-1.0	-51.57	381.53	10.09	-41.48
COC1=CC=C(C2CCN(C(=O)NCC(C)(C)C(=O)[O-])C2)C=C1OC	REAL300013716748	0	50	-1.0	-56.35	390.55	7.25	-49.10
CC(C)(F)COC1=CC=C2CN(C(=O)NCC(C)(C)C(=O)[O-])CCC2=C1	REAL300013716749	0	52	-1.0	-54.64	405.66	9.47	-45.17
CCC(C)C(C)N(CC1=CC=CC(F)=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716750	0	53	-1.0	-51.91	398.00	11.75	-40.16
CC(C)(CNC(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1)C(=O)[O-]	REAL300013716751	0	40	-1.0	-54.76	337.52	6.03	-48.73
C[C@H]1[C@@H](N2CCOCC2)CCN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716752	0	48	-1.0	-53.54	353.75	4.36	-49.18
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
CC1CN(C(=O)NCC(C)(C)C(=O)[O-])CC2=CC(Br)=CC=C21	REAL300013716753	0	42	-1.0	-50.78	344.98	8.76	-42.02
CC(C)(CNC(=O)NC1CCC(N2CCCC2=O)CC1)C(=O)[O-]	REAL300013716754	0	49	-1.0	-63.32	373.53	5.65	-57.67
CC(C)(CNC(=O)NC1CCC2(CC1)COCCO2)C(=O)[O-]	REAL300013716755	0	47	-1.0	-52.46	352.86	3.87	-48.59
CC(C)(CNC(=O)N[C@@H]1CC(C)(C)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013716756	0	46	-1.0	-55.40	359.14	5.98	-49.42
CN1C(=O)NC(C2CCN(C(=O)NCC(C)(C)C(=O)[O-])CC2)C1=O	REAL300013716757	0	47	-1.0	-58.15	365.23	4.08	-54.07
CCC(NC(=O)NCC(C)(C)C(=O)[O-])C1=CC(C)=CC(OC)=C1	REAL300013716758	0	48	-1.0	-51.58	374.04	6.33	-45.25
COC(=O)CC1CC(NC(=O)NCC(C)(C)C(=O)[O-])C1(C)C	REAL300013716759	0	47	-1.0	-58.19	368.60	6.06	-52.13
CC(C)(CNC(=O)N1CCC23CCC(CC12)C3(C)C)C(=O)[O-]	REAL300013716760	0	49	-1.0	-53.57	341.28	8.43	-45.14
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716761	0	41	-1.0	-60.10	355.23	7.11	-52.99
CC(C)(CNC(=O)N1CCC2=CC3=C(C=C2C1)CCCC3)C(=O)[O-]	REAL300013716762	0	49	-1.0	-51.42	369.43	10.19	-41.23
CC(C)(CNC(=O)N1CCC(C2CC2(F)F)CC1)C(=O)[O-]	REAL300013716763	0	42	-1.0	-52.54	330.88	7.73	-44.81
COCCOCCOCCOCCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716764	0	56	-1.0	-56.63	453.45	2.83	-53.80
CC(CCC1=CC=C(O)C=C1)N(C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716765	0	48	-1.0	-54.31	378.54	7.04	-47.27
CCOC(=O)C12CC(CNC(=O)NCC(C)(C)C(=O)[O-])(C1)OC21CCOCC1	REAL300013716766	0	57	-1.0	-53.74	438.03	4.80	-48.94
CCOC(=O)C12CC(CNC(=O)NCC(C)(C)C(=O)[O-])(C1)OC21CCC1	REAL300013716767	0	53	-1.0	-52.16	416.95	6.06	-46.10
CC(C)(CNC(=O)NCC1=CN2C=CC=C(Br)C2=N1)C(=O)[O-]	REAL300013716768	0	38	-1.0	-58.59	339.48	6.19	-52.40
CC(C)(CNC(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300013716769	0	48	-1.0	-56.60	376.11	8.61	-47.99
CC(C)(CNC(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300013716770	0	38	-1.0	-50.74	344.30	6.53	-44.21
CC(C)(CNC(=O)NCC1C(F)(F)C12CCCC2)C(=O)[O-]	REAL300013716771	0	42	-1.0	-52.04	338.60	6.20	-45.84
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716772	0	41	-1.0	-51.67	351.84	8.57	-43.10
CC(C)(CNC(=O)N1C[C@@H](F)[C@@H](C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013716773	0	42	-1.0	-53.70	334.30	8.04	-45.66
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716774	0	46	-1.0	-69.07	362.00	3.93	-65.14
CC(C)(C)COC1=CC=C2CN(C(=O)NCC(C)(C)C(=O)[O-])CCC2=C1	REAL300013716775	0	55	-1.0	-52.32	418.75	10.02	-42.30
CC(C)(CNC(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1)C(=O)[O-]	REAL300013716776	0	42	-1.0	-59.19	355.16	6.71	-52.48
CN(CC1=NN(C)C=C1Br)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716777	0	38	-1.0	-57.55	332.27	5.82	-51.73
CC(C)(CNC(=O)NC1CCCC=C1Br)C(=O)[O-]	REAL300013716778	0	36	-1.0	-54.06	300.71	5.02	-49.04
CC(C)(CNC(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013716779	0	50	-1.0	-53.64	393.50	7.74	-45.90
CC(C)(CNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013716780	0	50	-1.0	-49.87	401.13	8.18	-41.69
COC1=CC=CC=C1C(CF)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716781	0	42	-1.0	-57.50	340.40	5.46	-52.04
COC1=CC=CC(C(CF)NC(=O)NCC(C)(C)C(=O)[O-])=C1	REAL300013716782	0	42	-1.0	-56.51	341.77	5.31	-51.20
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
CN1CC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013716783	1	47	-1.0	-52.85	376.52	5.67	-47.18
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716784	0	47	-1.0	-53.20	370.61	6.39	-46.81
C=CCOC(=O)N1CCCC(NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716785	0	47	-1.0	-62.42	376.16	5.01	-57.41
CCOC(=O)[C@H]1CC[C@H](NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716786	0	47	-1.0	-57.21	370.61	6.40	-50.81
CC(C)(CNC(=O)NC1=CN(C2CCNC2=O)N=C1)C(=O)[O-]	REAL300013716787	0	40	-1.0	-59.20	328.90	1.12	-58.08
CC(C)(CNC(=O)N1CCC2=CC=C(Br)C(Cl)=C2C1)C(=O)[O-]	REAL300013716788	0	39	-1.0	-50.76	341.13	8.64	-42.12
CC(C)(CNC(=O)NCC1=NOC(C2=CC=C3OCCOC3=C2)=C1)C(=O)[O-]	REAL300013716789	0	47	-1.0	-55.29	391.19	5.35	-49.94
CC(CC1=CC=CC=C1)CN(C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716790	0	47	-1.0	-55.09	363.05	9.40	-45.69
CN(CC1=CC=CC(F)=C1F)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716791	0	38	-1.0	-49.74	319.25	7.53	-42.21
CN(CC1=CN(C2=CC=CC=C2)N=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716792	0	45	-1.0	-60.33	367.36	8.73	-51.60
CN(CC1=NC2=C(CCCC2)N1C)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716793	0	48	-1.0	-50.85	365.45	8.15	-42.70
CC1=CC(C)=C([C@H](C)NC(=O)NCC(C)(C)C(=O)[O-])C(C)=C1	REAL300013716794	0	47	-1.0	-51.09	356.93	8.04	-43.05
CCOC(=O)C1(F)CN(C(=O)NCC(C)(C)C(=O)[O-])CC1(C)C(F)(F)F	REAL300013716795	0	47	-1.0	-53.28	383.34	7.55	-45.73
CN(C(=O)NCC(C)(C)C(=O)[O-])C1CCC(C(F)F)CC1	REAL300013716796	0	44	-1.0	-56.89	326.66	7.66	-49.23
COC(=O)C1(CF)CCN(C(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716797	0	41	-1.0	-55.57	332.22	5.84	-49.73
CC(C)(CNC(=O)NC(CF)C1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300013716798	0	39	-1.0	-57.38	333.70	6.39	-50.99
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
CN1N=CC=C1[C@@H]1CCCC[C@@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716800	0	48	-1.0	-56.09	363.49	7.07	-49.02
CC(C)(CNC(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C1=CC=CC=C1)C(=O)[O-]	REAL300013716801	0	47	-1.0	-52.89	362.00	8.71	-44.18
CC(C)(CNC(=O)N[C@@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013716802	0	47	-1.0	-54.76	366.42	7.22	-47.54
C=CCN(CC1=CC=C(Cl)C=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716803	0	42	-1.0	-52.22	359.24	9.60	-42.62
CC(C)(CNC(=O)NCC1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300013716804	0	35	-1.0	-50.47	322.30	6.06	-44.41
CC(C)(CNC(=O)NC1CC2CCC(C1)[NH+]2C1CC1)C(=O)[O-]	REAL300013716805	0	49	0.0	-74.38	350.49	8.16	-66.22
CC(C)(CNC(=O)NCC1(C2=CC=CC=C2)CC1(F)F)C(=O)[O-]	REAL300013716806	0	42	-1.0	-52.15	353.51	7.29	-44.86
COC1=CC=C(CCNC(=O)NCC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300013716807	0	48	-1.0	-55.96	384.08	7.37	-48.59
CC(C)(CNC(=O)NCC1CC(C2=CC=C(Cl)C=C2)C1)C(=O)[O-]	REAL300013716808	0	45	-1.0	-52.40	372.13	8.15	-44.25
CC(C)(CNC(=O)N1CCC(S(=O)(=O)C2CCCCC2)CC1)C(=O)[O-]	REAL300013716809	0	54	-1.0	-63.26	407.73	6.23	-57.03
COC1=CC2=C(C=C1CNC(=O)NCC(C)(C)C(=O)[O-])OCO2	REAL300013716810	0	42	-1.0	-53.61	345.65	3.11	-50.50
CC1=CC(CN(C)C(=O)NCC(C)(C)C(=O)[O-])=CC=C1Br	REAL300013716811	0	41	-1.0	-53.81	347.65	8.69	-45.12
C=CCN(CC1=CC=CC(OC)=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716812	0	46	-1.0	-52.65	367.46	8.18	-44.47
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
CC1=CC(Cl)=CC2=C1CN(C(=O)NCC(C)(C)C(=O)[O-])CC2	REAL300013716814	0	42	-1.0	-51.00	340.78	8.71	-42.29
CCC(NC(=O)NCC(C)(C)C(=O)[O-])C(C)C1=CC=CC(Br)=C1	REAL300013716815	0	47	-1.0	-51.30	381.62	8.21	-43.09
CC(C)(CNC(=O)N1CCC(OC2=CC=C(Cl)C=C2)CC1)C(=O)[O-]	REAL300013716816	0	46	-1.0	-53.13	371.88	8.48	-44.65
CC(C)(CNC(=O)NCC1CCC2C(C1)C2(F)F)C(=O)[O-]	REAL300013716817	0	42	-1.0	-52.60	330.54	6.26	-46.34
CC(C)(CNC(=O)NCCCC(F)(F)C(F)(F)F)C(=O)[O-]	REAL300013716818	0	37	-1.0	-51.73	325.48	4.93	-46.80
CCOC(=O)[C@@H]1CCC[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716819	0	47	-1.0	-53.03	370.02	6.40	-46.63
CC(C)(CNC(=O)N1CCN(S(C)(=O)=O)C(C)(C)C1)C(=O)[O-]	REAL300013716820	0	46	-1.0	-56.13	350.66	3.42	-52.71
CC(C)(CNC(=O)N1CCC2=CC=C(Cl)C(Br)=C2C1)C(=O)[O-]	REAL300013716821	0	39	-1.0	-50.59	340.02	8.62	-41.97
CC(C)(CNC(=O)NCC1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300013716822	0	41	-1.0	-56.02	333.93	7.01	-49.01
C[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL300013716823	0	38	-1.0	-50.47	323.53	6.20	-44.27
CC(C)(CNC(=O)NCCCCN1C(=O)OC2=CC=CC=C21)C(=O)[O-]	REAL300013716824	0	47	-1.0	-61.78	388.75	6.96	-54.82
C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL300013716825	0	38	-1.0	-50.59	324.16	6.20	-44.39
CC(C)(C)C1(CNC(=O)NCC(C)(C)C(=O)[O-])CCCO1	REAL300013716826	0	48	-1.0	-51.62	349.84	4.91	-46.71
CN(CC1=NC=CN1CC(F)F)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716827	0	41	-1.0	-62.97	341.78	7.00	-55.97
CC(C)(CNC(=O)N1CCC2(CC1)CC1=CC=CC=C1NC2=O)C(=O)[O-]	REAL300013716828	0	50	-1.0	-55.34	376.17	7.08	-48.26
CC(C)(CNC(=O)N1CCC(S(=O)(=O)NCC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013716829	0	53	-1.0	-62.69	426.73	5.57	-57.12
CC(C)(CNC(=O)NCCC1=CC=C(Br)C(F)=C1)C(=O)[O-]	REAL300013716830	0	38	-1.0	-54.52	340.26	6.57	-47.95
CC1=CC(CC2(NC(=O)NCC(C)(C)C(=O)[O-])CC2)=CC=C1F	REAL300013716831	0	45	-1.0	-52.72	370.46	8.14	-44.58
CC(C)(CNC(=O)N1CCC2CC(C3=CC=C(F)C=C3)C2C1)C(=O)[O-]	REAL300013716832	0	49	-1.0	-54.63	371.32	9.91	-44.72
CC(C)(CNC(=O)NCC1=CSC=C1Br)C(=O)[O-]	REAL300013716833	0	32	-1.0	-50.82	300.76	4.59	-46.23
CC(C)C1=CC=C2OCC[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C2=C1	REAL300013716834	0	49	-1.0	-50.63	381.87	7.25	-43.38
CC(C)(CNC(=O)N1CC(CO)C2(C1)CCOCC2)C(=O)[O-]	REAL300013716835	0	47	-1.0	-54.09	347.43	2.09	-52.00
CC1CN(S(C)(=O)=O)CCN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716836	0	43	-1.0	-56.83	337.66	2.59	-54.24
CC(C)C1=CC=C2OCC[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C2=C1	REAL300013716837	0	49	-1.0	-50.01	381.30	7.27	-42.74
COC(=O)[C@@H]1CN(C(=O)NCC(C)(C)C(=O)[O-])C[C@H]1CC1=CC=CC=C1	REAL300013716838	0	51	-1.0	-53.50	406.53	9.45	-44.05
CC1=NC(C2=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C2)=NO1	REAL300013716839	0	43	-1.0	-55.12	363.47	4.46	-50.66
CC(C1=CC=CC=C1)C1CCN(C(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716840	0	48	-1.0	-51.88	371.83	9.30	-42.58
CC(C)(CNC(=O)N1CCC(C)(C)[C@H]2OCC[C@H]2C1)C(=O)[O-]	REAL300013716841	0	49	-1.0	-55.47	346.26	6.81	-48.66
CC1=CC(F)=CC=C1CC1(NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716842	0	45	-1.0	-50.95	351.53	7.30	-43.65
CC(C)(CNC(=O)NCC1CCOCC12CCCC2)C(=O)[O-]	REAL300013716843	0	49	-1.0	-52.24	358.04	5.12	-47.12
CN1CCN(C(=O)NCC(C)(C)C(=O)[O-])C(CC2=CC=CC=C2)C1=O	REAL300013716844	0	49	-1.0	-58.57	383.56	8.02	-50.55
C=CCCC1(C(=O)OC)CCN(C(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716845	0	51	-1.0	-54.77	382.61	8.39	-46.38
CC(C)(CNC(=O)NC1CCOCC12CCCCC2)C(=O)[O-]	REAL300013716846	0	49	-1.0	-51.34	350.12	5.71	-45.63
CC(C)(CNC(=O)N1CCC(S(=O)(=O)NCC2CC2)C1)C(=O)[O-]	REAL300013716847	0	47	-1.0	-57.15	385.30	3.18	-53.97
CC(C)(CNC(=O)NCC1(C)CCS(=O)(=O)CC1)C(=O)[O-]	REAL300013716848	0	44	-1.0	-60.10	340.43	2.07	-58.03
CC(C)(CNC(=O)NC1CC(F)(F)CCC1(C)C)C(=O)[O-]	REAL300013716849	0	44	-1.0	-53.81	331.32	6.88	-46.93
CC(C)(CNC(=O)NCC1CCC(C(F)F)CC1)C(=O)[O-]	REAL300013716850	0	44	-1.0	-55.73	338.76	6.10	-49.63
CCOC(=O)N1C[C@H](CO)[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716851	0	47	-1.0	-54.69	377.53	1.23	-53.46
CN1N=CC2=C1N=C(CNC(=O)NCC(C)(C)C(=O)[O-])NC2=O	REAL300013716852	0	40	-1.0	-55.12	338.95	2.53	-52.59
CC(C)(CNC(=O)NCCOC1CCS(=O)(=O)C1)C(=O)[O-]	REAL300013716853	0	42	-1.0	-60.70	351.04	0.25	-60.45
CC1C2=CC=C(Cl)C=C2CCN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716854	0	42	-1.0	-51.15	343.08	8.90	-42.25
CC(C)(CNC(=O)N1CCC(CC#N)C(F)(F)C1)C(=O)[O-]	REAL300013716855	0	39	-1.0	-62.47	316.87	6.50	-55.97
C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300013716856	0	50	-1.0	-51.17	385.46	8.31	-42.86
CCCC1=NC=CN1CCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716857	0	47	-1.0	-54.77	372.62	6.47	-48.30
CCCC1=[NH+]C=CN1CCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716857	1	48	0.0	-71.40	377.07	6.99	-64.41
C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=COC2=C(F)C=CC=C12	REAL300013716858	0	41	-1.0	-54.45	343.22	6.47	-47.98
CC(C)(CNC(=O)N1C[C@@H]2CCO[C@@H]2CC(C)(C)C1)C(=O)[O-]	REAL300013716859	0	49	-1.0	-50.92	348.47	6.87	-44.05
CC(C)(CNC(=O)N1CCC(C2=NC(C(F)(F)F)=CN2)CC1)C(=O)[O-]	REAL300013716860	0	45	-1.0	-56.51	368.40	6.74	-49.77
CC(C)(CNC(=O)N1CCC(C2=NC=C(C(F)(F)F)N2)CC1)C(=O)[O-]	REAL300013716860	1	45	-1.0	-53.87	367.89	6.70	-47.17
C[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=COC2=C(F)C=CC=C12	REAL300013716861	0	41	-1.0	-54.61	343.66	6.47	-48.14
CC(C)(CNC(=O)N1CCC2(CCC3=CC=CC=C32)C1)C(=O)[O-]	REAL300013716862	0	46	-1.0	-54.10	354.58	9.03	-45.07
COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)NCC(C)(C)C(=O)[O-])=C1	REAL300013716863	0	51	-1.0	-52.97	420.86	9.21	-43.76
COC1=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300013716864	0	45	-1.0	-52.30	362.36	6.58	-45.72
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
CC(C)(CNC(=O)N1CC[C@H](NS(C)(=O)=O)C1)C(=O)[O-]	REAL300013716866	0	40	-1.0	-58.28	330.62	0.61	-57.67
CCOC(=O)C1=CC=C2CC(NC(=O)NCC(C)(C)C(=O)[O-])CC2=C1	REAL300013716867	0	48	-1.0	-54.17	391.41	8.03	-46.14
CC(C)(CNC(=O)NCCCN1CCCNC1=O)C(=O)[O-]	REAL300013716868	0	44	-1.0	-59.48	349.62	2.48	-57.00
CC(C)(CNC(=O)N1C2CCCC1CC1(C2)NC(=O)NC1=O)C(=O)[O-]	REAL300013716869	0	48	-1.0	-54.27	354.42	2.39	-51.88
CN1C=CC(C(NC(=O)NCC(C)(C)C(=O)[O-])C2=CC=CC=C2)=N1	REAL300013716870	0	45	-1.0	-57.80	370.95	7.01	-50.79
CC(C)(CNC(=O)NCC1=CC=NN1C1CC1(F)F)C(=O)[O-]	REAL300013716871	0	39	-1.0	-52.89	335.45	4.63	-48.26
CCO[C@@H]1CCCCC[C@H]1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716872	0	48	-1.0	-52.72	358.65	5.69	-47.03
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
COC1=CC(Br)=CC=C1CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716874	0	39	-1.0	-51.48	340.89	5.08	-46.40
CC(C)(CNC(=O)NCCN(CC(F)(F)F)C1CC1)C(=O)[O-]	REAL300013716875	0	43	-1.0	-53.70	353.95	3.92	-49.78
CC(C)(CNC(=O)NC1C(C(F)(F)F)C1C(F)(F)F)C(=O)[O-]	REAL300013716876	0	35	-1.0	-48.90	315.42	5.34	-43.56
CC(C)(CNC(=O)NC1(C)CCOC12CC2(F)F)C(=O)[O-]	REAL300013716877	0	40	-1.0	-50.27	318.72	3.88	-46.39
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
CC(C)(CNC(=O)NCC(C1=CSC=C1)N1CCCC1)C(=O)[O-]	REAL300013716878	1	47	-1.0	-51.03	368.41	4.52	-46.51
CC(C)(CNC(=O)NCC(C1=CC=CC=C1)C(C)(F)F)C(=O)[O-]	REAL300013716879	0	44	-1.0	-54.42	354.75	7.41	-47.01
CC(C)(CNC(=O)N1CCC2(CC2(C#N)CO)CC1)C(=O)[O-]	REAL300013716880	0	44	-1.0	-58.84	347.06	4.28	-54.56
CN(C(=O)NCC(C)(C)C(=O)[O-])[C@H]1C[C@H](C2=CC=CC=C2)C1	REAL300013716881	0	45	-1.0	-52.74	345.03	8.84	-43.90
CC1=NN(C2=CC=CC=C2)N=C1CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716882	0	44	-1.0	-54.02	366.66	5.42	-48.60
CN(CC1=C(Br)SC=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716883	0	35	-1.0	-49.64	312.02	6.85	-42.79
CN(CC1=NN(C)C=C1Cl)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716884	0	38	-1.0	-57.62	327.97	5.73	-51.89
CC(C)(CNC(=O)NC1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300013716885	0	45	-1.0	-55.51	349.76	6.01	-49.50
CC(C)(CNC(=O)NCC1C(F)(F)C12CCOCC2)C(=O)[O-]	REAL300013716886	0	43	-1.0	-52.67	345.05	4.33	-48.34
CC(C)(CNC(=O)NCC1CCC2(CCC(C)(C)CC2)O1)C(=O)[O-]	REAL300013716887	0	55	-1.0	-51.86	403.86	6.68	-45.18
CC(C)(CNC(=O)N1CCCC1C1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300013716888	0	42	-1.0	-53.45	360.36	9.44	-44.01
CC(C)(CNC(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300013716889	0	40	-1.0	-50.91	358.95	4.20	-46.71
CC(C)(CNC(=O)NC(CC1=CC=CC=C1)CC1=CC=CN=C1)C(=O)[O-]	REAL300013716890	0	50	-1.0	-58.89	398.97	8.28	-50.61
CC(C)(CNC(=O)NCC1=CC=C(CC(C)(C)C(=O)[O-])C=C1)C(=O)[O-]	REAL300013716891	0	49	-2.0	-98.16	394.93	8.08	-90.08
CCOC(=O)CC1=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C1	REAL300013716892	0	47	-1.0	-55.58	390.56	7.49	-48.09
CN(CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716893	0	48	-1.0	-59.92	391.12	10.79	-49.13
CC(C)(CNC(=O)NCC1=NOC2=C1CCCCC2)C(=O)[O-]	REAL300013716894	0	44	-1.0	-51.99	344.16	5.61	-46.38
CC(C)(CNC(=O)N1CCC(OC2=CC=C(Br)C=C2)CC1)C(=O)[O-]	REAL300013716895	0	46	-1.0	-53.01	376.45	8.57	-44.44
CC(C)(CNC(=O)N1CCN(C2CCOCC2)C(=O)C1)C(=O)[O-]	REAL300013716896	0	47	-1.0	-54.11	353.40	4.57	-49.54
COC(=O)CCC1=CC=CC=C1CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716897	0	47	-1.0	-55.52	383.12	7.39	-48.13
CC(C)(CNC(=O)N1CCC(N2C(=O)CCC2=O)CC1)C(=O)[O-]	REAL300013716898	0	45	-1.0	-59.76	348.88	5.71	-54.05
COCCC1(C(=O)OC)CCN(C(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716899	0	51	-1.0	-55.59	382.55	6.11	-49.48
CC(C)(CNC(=O)NC1CCCN(C2=CC=C(F)C=C2F)C1=O)C(=O)[O-]	REAL300013716900	0	46	-1.0	-64.90	381.59	6.60	-58.30
CC(C)(CNC(=O)N1CCCNC(=O)C1C1=CC=CC=C1)C(=O)[O-]	REAL300013716901	0	46	-1.0	-54.26	346.29	5.75	-48.51
CC(C)(CNC(=O)N1CCN(C2=C3C=CSC3=CC=C2)CC1)C(=O)[O-]	REAL300013716902	0	47	-1.0	-51.64	378.41	8.08	-43.56
CC(C)(CNC(=O)NC(C1=COC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300013716903	0	42	-1.0	-54.49	348.91	7.04	-47.45
COCCOCCOCC(O)CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716904	0	50	-1.0	-55.51	408.01	-0.42	-55.93
CC(C)(CNC(=O)NCC(C)(C)C(=O)[O-])OCC(F)(F)F	REAL300013716905	0	41	-1.0	-53.72	338.05	3.89	-49.83
CC(C)(CNC(=O)N1CCOC2(COC(C)(C)C2)C1)C(=O)[O-]	REAL300013716906	0	47	-1.0	-51.03	352.10	4.46	-46.57
COC(=O)C[C@@H]1C[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1(C)C	REAL300013716907	0	47	-1.0	-57.93	368.05	6.08	-51.85
CC(C)(CNC(=O)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1)C(=O)[O-]	REAL300013716908	0	44	-1.0	-59.78	348.28	2.59	-57.19
CC(C)(CNC(=O)NC1CCCC23OCCC2CC13)C(=O)[O-]	REAL300013716909	0	47	-1.0	-50.84	351.34	5.19	-45.65
C=CCN(CC1=CC=C(Br)C=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716910	0	42	-1.0	-52.16	363.80	9.70	-42.46
CC(C)(CNC(=O)NCC1=CC=C(Cl)C(F)=C1)C(=O)[O-]	REAL300013716911	0	35	-1.0	-50.98	314.35	5.69	-45.29
CC(C)(CNC(=O)N1CCN2C(=NN=C2C(F)(F)Cl)C1)C(=O)[O-]	REAL300013716912	0	38	-1.0	-52.11	331.21	6.63	-45.48
CC(C)CC(=O)N1CCCC(NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716913	0	51	-1.0	-58.76	387.99	5.81	-52.95
CC(C)(CNC(=O)NC1CC2CCC(C1)N2S(C)(=O)=O)C(=O)[O-]	REAL300013716914	0	47	-1.0	-58.81	370.46	2.02	-56.79
COC1=CC(C)=NC(CCNC(=O)NCC(C)(C)C(=O)[O-])=N1	REAL300013716915	0	43	-1.0	-55.95	356.65	2.16	-53.79
CC(C)(CNC(=O)N1CCC2(COC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300013716916	0	47	-1.0	-52.54	356.75	7.84	-44.70
CC1=CC(C)=C([C@@H](C)NC(=O)NCC(C)(C)C(=O)[O-])C(C)=C1	REAL300013716917	0	47	-1.0	-50.57	356.70	8.11	-42.46
CC(C)(CNC(=O)N1CCCC1C1=CC(F)=CC(F)=C1)C(=O)[O-]	REAL300013716918	0	42	-1.0	-53.58	344.83	8.88	-44.70
COC1=CC=C(C)C(C2CCCN2C(=O)NCC(C)(C)C(=O)[O-])=C1	REAL300013716919	0	49	-1.0	-58.64	376.57	8.31	-50.33
CC(C)(CNC(=O)NCCC1=CC=NC=C1Br)C(=O)[O-]	REAL300013716920	0	37	-1.0	-54.30	324.23	4.59	-49.71
CC(C)(CNC(=O)N1CCC(S(=O)(=O)C2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013716921	0	48	-1.0	-60.10	391.47	6.20	-53.90
COC1=CC(C2CN(C(=O)NCC(C)(C)C(=O)[O-])CCO2)=CC=C1F	REAL300013716922	0	47	-1.0	-53.79	375.14	6.32	-47.47
CC1=CC(Br)=CC(C2CCCN2C(=O)NCC(C)(C)C(=O)[O-])=C1	REAL300013716923	0	45	-1.0	-54.07	374.78	10.01	-44.06
CN1C=C(C2=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C2)C=N1	REAL300013716924	0	45	-1.0	-55.58	371.29	6.45	-49.13
CC(C)(CNC(=O)NCC1(O)CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300013716925	0	46	-1.0	-52.77	358.17	4.77	-48.00
CC(C)(CNC(=O)N1CCCCC2(CCCCC2)C1)C(=O)[O-]	REAL300013716926	0	51	-1.0	-52.78	349.24	8.93	-43.85
CC(C)(CNC(=O)NC(C1=CC=CC=C1)C1CC1C1=CC=CC=C1)C(=O)[O-]	REAL300013716927	0	52	-1.0	-55.07	413.25	10.99	-44.08
CC1CC(C2CCCCC2)CN1C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716928	0	51	-1.0	-51.77	374.22	9.07	-42.70
CC(C)(CNC(=O)NCCCC1=CC=NC2=CC=CC=C12)C(=O)[O-]	REAL300013716929	0	46	-1.0	-55.20	372.11	6.94	-48.26
CC(C)(C)C(CNC(=O)NCC(C)(C)C(=O)[O-])OCCO	REAL300013716930	0	48	-1.0	-53.41	369.49	1.58	-51.83
CC(C)(CNC(=O)N[C@@H]1C[C@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300013716931	0	42	-1.0	-53.32	358.10	7.56	-45.76
CC(C)(CNC(=O)NC[C@@]1(CO)C[C@@H](OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013716932	0	53	-1.0	-57.54	422.86	4.45	-53.09
CC(C)(CNC(=O)N[C@H]1C2=CC=CC=C2OC[C@@H]1O)C(=O)[O-]	REAL300013716933	0	41	-1.0	-56.71	326.87	2.37	-54.34
CC(C)(CNC(=O)N[C@H]1C2=CC=CC=C2OC[C@H]1O)C(=O)[O-]	REAL300013716934	0	41	-1.0	-54.92	326.82	1.92	-53.00
CC(C)(CNC(=O)N1CC(O)CC12CCOCC2)C(=O)[O-]	REAL300013716935	0	44	-1.0	-50.97	319.88	2.13	-48.84
CC(C)(CNC(=O)N1CCC(O)C12CCCCCC2)C(=O)[O-]	REAL300013716936	0	49	-1.0	-53.49	339.80	4.92	-48.57
CC(NC(=O)NCC(C)(C)C(=O)[O-])C(O)C1CCCCC1	REAL300013716937	0	48	-1.0	-51.59	358.17	4.29	-47.30
COCCOC1=CC=NC(CNC(=O)NCC(C)(C)C(=O)[O-])=C1	REAL300013716938	0	45	-1.0	-55.48	371.95	2.78	-52.70
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
CN1CCN(C(CNC(=O)NCC(C)(C)C(=O)[O-])C2=CC=C(F)C=C2)CC1	REAL300013716939	1	55	-1.0	-52.47	415.48	4.83	-47.64
CC(C)(CNC(=O)NCCCCCC(=O)NC1=CC=CC=C1)C(=O)[O-]	REAL300013716940	0	51	-1.0	-58.30	411.52	6.49	-51.81
CC(C)(CNC(=O)NCC1=CN=C(C2=CC=CC=C2)C=N1)C(=O)[O-]	REAL300013716941	0	43	-1.0	-53.24	357.86	5.04	-48.20
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
CN(C)C(=O)CCCCCNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716943	0	47	-1.0	-57.49	373.55	4.71	-52.78
CC1=NC2=CC(CNC(=O)NCC(C)(C)C(=O)[O-])=CC=C2N1	REAL300013716944	0	41	-1.0	-56.74	338.85	4.62	-52.12
CC1=NC2=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C2N1	REAL300013716944	1	41	-1.0	-55.21	338.87	4.63	-50.58
CC(C)(CNC(=O)NC1CCCC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013716945	0	45	-1.0	-54.14	367.13	9.14	-45.00
CC(C)(CNC(=O)NCC1CCC2C(CC1)C2(F)F)C(=O)[O-]	REAL300013716946	0	45	-1.0	-53.30	347.83	6.68	-46.62
CN1N=C(C2=CC=CC=C2)C=C1CNC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716947	0	45	-1.0	-52.50	371.25	6.24	-46.26
COC(=O)[C@H]1C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C1(C)C	REAL300013716948	0	44	-1.0	-51.45	344.64	5.30	-46.15
CC(C)(CNC(=O)NCC1CN(C2=CC=CC=C2)C(=O)O1)C(=O)[O-]	REAL300013716949	0	44	-1.0	-60.77	359.39	5.27	-55.50
CC(C)(CNC(=O)NCCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013716950	0	44	-1.0	-58.44	369.80	4.68	-53.76
CC(C)(CNC(=O)N1CC2(CC1CO)CCCCC2)C(=O)[O-]	REAL300013716951	0	49	-1.0	-55.40	357.43	6.37	-49.03
C=CCN(CCC1=CC=CC=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716952	0	45	-1.0	-53.07	361.51	9.74	-43.33
COC(=O)C1=CC=CC=C1[C@H]1C[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716953	0	48	-1.0	-54.47	386.28	7.62	-46.85
CC(C)(CNC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013716954	0	41	-1.0	-57.18	348.94	3.90	-53.28
CC(C)(CNC(=O)N(CCC1=CC=CC=C1)CCC1=CC=NC=C1)C(=O)[O-]	REAL300013716955	0	53	-1.0	-55.54	424.35	11.16	-44.38
C[C@H](NC(=O)NCC(C)(C)C(=O)[O-])C1=CC=C(Br)C=C1	REAL300013716956	0	38	-1.0	-50.66	329.97	6.63	-44.03
CC(C)(CNC(=O)NCC1=NNC(=O)C2=CC=CC=C21)C(=O)[O-]	REAL300013716957	0	40	-1.0	-54.37	334.94	2.98	-51.39
CC(C)(CNC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013716958	0	41	-1.0	-57.18	348.94	3.90	-53.28
CC(C)(CNC(=O)N1CCOCC(N2C=CC=N2)C1)C(=O)[O-]	REAL300013716959	0	43	-1.0	-57.71	335.91	4.86	-52.85
CC(C)(CNC(=O)NCC1=CC=C(Cl)C(F)=C1F)C(=O)[O-]	REAL300013716960	0	35	-1.0	-52.77	319.32	5.71	-47.06
COC1=CC=C([C@@H](C)NC(=O)NCC(C)(C)C(=O)[O-])C=C1OC	REAL300013716961	0	46	-1.0	-54.54	367.40	5.20	-49.34
CC(C)(CNC(=O)NCCOC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013716962	0	39	-1.0	-59.08	343.37	2.21	-56.87
CC(C)(CNC(=O)NCC1(O)C2CC3CC(C2)CC1C3)C(=O)[O-]	REAL300013716963	0	50	-1.0	-51.62	353.14	4.10	-47.52
CC(C)(CNC(=O)N1CCCCCC(S(C)(=O)=O)C1)C(=O)[O-]	REAL300013716964	0	47	-1.0	-58.00	345.57	4.42	-53.58
CC(C)(CNC(=O)N1CCCCCCCNS(=O)(=O)CC1)C(=O)[O-]	REAL300013716965	0	52	-1.0	-55.45	386.62	4.09	-51.36
CC(NC(=O)NCC(C)(C)C(=O)[O-])C1=CC(F)=C(F)C(F)=C1	REAL300013716966	0	38	-1.0	-51.47	328.23	6.16	-45.31
CC(C)(CNC(=O)N1CCCC1C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300013716967	0	42	-1.0	-54.45	350.62	8.97	-45.48
CC(C)(CNC(=O)N1CCCC1C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300013716968	0	42	-1.0	-54.71	341.99	8.60	-46.11
COC(=O)C1CCCC(NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716969	0	47	-1.0	-53.73	357.74	5.85	-47.88
CC(C)(CNC(=O)NCCCN1C=NC2=C1CCCC2)C(=O)[O-]	REAL300013716970	0	48	-1.0	-55.49	377.54	7.77	-47.72
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)NCCC1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL300013716971	0	38	-1.0	-55.57	334.89	6.44	-49.13
CC(C)(CNC(=O)NCC1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300013716972	0	35	-1.0	-50.91	318.76	5.77	-45.14
COC(CNC(=O)NCC(C)(C)C(=O)[O-])C1CC(F)(F)C1	REAL300013716973	0	42	-1.0	-53.46	340.54	4.01	-49.45
CC(C)(CNC(=O)N1CCOC(C2=NOC(C3=CC=CC=C3)=N2)C1)C(=O)[O-]	REAL300013716974	0	48	-1.0	-56.20	391.55	5.34	-50.86
CC(C)CCC1=NC=C2CN(C(=O)NCC(C)(C)C(=O)[O-])CCC2=N1	REAL300013716975	0	52	-1.0	-53.16	401.16	8.29	-44.87
CC(C)(C)C1=CC(CNC(=O)NCC(C)(C)C(=O)[O-])=CN=C1	REAL300013716976	0	46	-1.0	-50.86	363.15	5.61	-45.25
CC(C)(CNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C(=O)[O-]	REAL300013716977	0	43	-1.0	-58.03	342.45	1.45	-56.58
CC(C)(CNC(=O)NC1COC2=CC=CC=C2NC1=O)C(=O)[O-]	REAL300013716978	0	41	-1.0	-57.92	336.15	2.51	-55.41
CC(C)(CNC(=O)NCC1(C2=CC=CC=C2)CCOC1)C(=O)[O-]	REAL300013716979	0	46	-1.0	-52.42	355.89	6.19	-46.23
CC(C)(CNC(=O)N[C@@H]1C[C@H]1C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300013716980	0	39	-1.0	-52.42	352.83	7.57	-44.85
COC1=CC=C2CCC(NC(=O)NCC(C)(C)C(=O)[O-])CC2=C1	REAL300013716981	0	46	-1.0	-56.26	361.19	6.26	-50.00
CC1=NC=CN1C1=CC=C(CNC(=O)NCC(C)(C)C(=O)[O-])C=C1	REAL300013716982	0	45	-1.0	-53.99	371.00	7.60	-46.39
CC(C)(CNC(=O)N1CCC2=C(Br)C=C(F)C=C2C1)C(=O)[O-]	REAL300013716983	0	39	-1.0	-51.04	331.79	8.29	-42.75
CC(C)(CNC(=O)N1CCC2(CNC(=O)C2O)CC1)C(=O)[O-]	REAL300013716984	0	44	-1.0	-56.52	333.56	0.18	-56.34
COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)NCC(C)(C)C(=O)[O-])C1	REAL300013716985	0	53	-1.0	-50.99	391.83	8.13	-42.86
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)NC1CCC2=NC(C(F)(F)F)=CN2C1)C(=O)[O-]	REAL300013716987	0	42	-1.0	-55.95	353.96	5.72	-50.23
CC(C)(CNC(=O)NCC1=CC=CC=C1OCC1CCCCC1)C(=O)[O-]	REAL300013716988	0	55	-1.0	-53.43	425.27	8.78	-44.65
C=CCCC1(C#N)CCN(C(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716989	0	46	-1.0	-54.58	355.79	7.80	-46.78
C=CCN(CC1=CC=C(C)C=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716990	0	45	-1.0	-53.31	364.50	9.74	-43.57
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
COC1=CC=C([C@H]2C[C@@H](NC(=O)NCC(C)(C)C(=O)[O-])C2)C=C1	REAL300013716992	0	46	-1.0	-53.63	365.12	6.35	-47.28
C=CCN(CC1=CC=C(F)C=C1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716993	0	42	-1.0	-53.03	349.49	9.13	-43.90
COC1=CC=C(F)C=C1CC1(NC(=O)NCC(C)(C)C(=O)[O-])CC1	REAL300013716994	0	46	-1.0	-56.61	374.01	6.67	-49.94
CN(CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)NCC(C)(C)C(=O)[O-]	REAL300013716995	0	43	-1.0	-60.99	357.55	5.09	-55.90
CC(C)(CNC(=O)N1CC23CCCCC2(C1)C(=O)NC3=O)C(=O)[O-]	REAL300013716996	0	46	-1.0	-57.77	352.53	3.39	-54.38
CC(CC1=CC=C(F)C=C1F)NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716997	0	41	-1.0	-56.67	344.54	6.96	-49.71
COC1COC2=CC=CC=C2C1NC(=O)NCC(C)(C)C(=O)[O-]	REAL300013716998	0	44	-1.0	-52.57	347.78	4.28	-48.29
COC(=O)CCC1=CC=C2CN(C(=O)NCC(C)(C)C(=O)[O-])CCC2=C1	REAL300013716999	0	51	-1.0	-54.63	405.27	9.95	-44.68
CC(C)(CNC(=O)N1CCOC(C)(C(F)(F)F)CC1)C(=O)[O-]	REAL300013717000	0	42	-1.0	-57.05	324.55	5.56	-51.49
O=C([O-])CCCNC(=O)N1CCN(C2CCCCC2)C(=O)C1	REAL300013855677	0	46	-1.0	-49.76	348.67	6.35	-43.41
O=C([O-])CCCNC(=O)N1CCC(N2C=C([N+](=O)[O-])C=N2)CC1	REAL300013855678	0	41	-1.0	-51.43	344.70	6.28	-45.15
COC(=O)[C@@H]1CN(C(=O)NCCCC(=O)[O-])C[C@H]1C1=CC=C(OC)C=C1	REAL300013855679	0	49	-1.0	-52.40	400.05	7.33	-45.07
CCOC(=O)C12CCCC1N(C(=O)NCCCC(=O)[O-])CC2	REAL300013855680	0	45	-1.0	-54.84	355.82	7.28	-47.56
O=C([O-])CCCNC(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O	REAL300013855681	0	43	-1.0	-58.37	368.37	5.82	-52.55
COC(=O)C1=CC(CNC(=O)NCCCC(=O)[O-])=C(C)S1	REAL300013855682	0	38	-1.0	-49.90	343.33	4.92	-44.98
CC(C)N1C=C([C@@H]2CN(C(=O)NCCCC(=O)[O-])C[C@H]2CO)C=N1	REAL300013855683	0	49	-1.0	-56.32	393.92	3.92	-52.40
COC(=O)C1=CN(CC2CCCN2C(=O)NCCCC(=O)[O-])N=N1	REAL300013855684	0	44	-1.0	-53.47	371.89	4.94	-48.53
O=C([O-])CCCNC(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1	REAL300013855685	0	44	-1.0	-48.44	380.41	6.04	-42.40
COC(=O)CC1CC(C)(C)CN1C(=O)NCCCC(=O)[O-]	REAL300013855686	0	44	-1.0	-48.36	352.79	6.41	-41.95
CC1CCC(NC(=O)NCCCC(=O)[O-])CC2=CC=CC=C21	REAL300013855687	0	45	-1.0	-49.99	343.31	7.02	-42.97
CC(C)(CNC(=O)NCCCC(=O)[O-])C1=COC(C2=CC=CC=C2)=N1	REAL300013855688	0	47	-1.0	-54.29	389.49	5.17	-49.12
COC(=O)C1CN(C(=O)NCCCC(=O)[O-])CC(F)(F)C1	REAL300013855689	0	38	-1.0	-48.36	321.30	5.64	-42.72
COC(=O)C1(C2CCCN(C(=O)NCCCC(=O)[O-])C2)CC(F)(F)C1	REAL300013855690	0	48	-1.0	-50.14	375.13	7.72	-42.42
O=C([O-])CCCNC(=O)NC1(C2CCCO2)CCOCC1	REAL300013855691	0	44	-1.0	-49.16	331.75	4.58	-44.58
O=C([O-])CCCNC(=O)NCCC1=NC=CC(C(F)(F)F)=N1	REAL300013855692	0	36	-1.0	-51.96	329.24	3.44	-48.52
COC(=O)C1=CN(CC2CN(C(=O)NCCCC(=O)[O-])CCO2)N=N1	REAL300013855693	0	45	-1.0	-55.71	381.14	3.44	-52.27
COC(=O)C1=NN(C2CCCN(C(=O)NCCCC(=O)[O-])C2)C=C1	REAL300013855694	0	45	-1.0	-53.34	370.17	6.23	-47.11
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
CN(C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)NCCCC(=O)[O-]	REAL300013855695	1	53	-1.0	-47.34	399.39	5.14	-42.20
O=C([O-])CCCNC(=O)N1CCOCC1C1=CC=CC(Cl)=C1	REAL300013855696	0	40	-1.0	-46.76	333.52	6.29	-40.47
O=C([O-])CCCNC(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1	REAL300013855697	0	42	-1.0	-49.60	350.64	8.19	-41.41
CCOC1=CC=CC=C1OC1CCN(C(=O)NCCCC(=O)[O-])C1	REAL300013855698	0	47	-1.0	-50.73	380.65	7.24	-43.49
O=C([O-])CCCNC(=O)N1CCCC1C1=C(F)C=CC=C1Cl	REAL300013855699	0	39	-1.0	-49.38	333.83	8.65	-40.73
O=C([O-])CCCNC(=O)NCCN1C=C(C2=COC=C2)C=N1	REAL300013855700	0	39	-1.0	-55.17	343.05	4.16	-51.01
O=C([O-])CCCNC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1	REAL300013855701	0	36	-1.0	-46.95	309.67	4.90	-42.05
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
O=C([O-])CCCNC(=O)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1	REAL300013855703	0	39	-1.0	-55.37	335.34	2.89	-52.48
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)NCCCC(=O)[O-]	REAL300013855704	0	45	-1.0	-52.20	373.93	7.92	-44.28
O=C([O-])CCCNC(=O)NCC1=CC=C(C2=NNC=N2)C=C1	REAL300013855705	0	38	-1.0	-53.01	332.96	5.33	-47.68
O=C([O-])CCCNC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1	REAL300013855706	0	41	-1.0	-50.38	375.98	3.05	-47.33
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)NCCCC(=O)[O-])N1	REAL300013855707	0	46	-1.0	-52.20	351.87	6.73	-45.47
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)NCCCC(=O)[O-])[C@H]1CC2	REAL300013855707	1	46	-1.0	-51.53	352.87	6.65	-44.88
CN1N=C(CNC(=O)NCCCC(=O)[O-])C(Br)=C1Cl	REAL300013855708	0	32	-1.0	-47.51	317.32	3.07	-44.44
O=C([O-])CCCNC(=O)NCCC1CCOC2=CC=CC=C21	REAL300013855709	0	43	-1.0	-48.70	346.21	5.53	-43.17
CN1N=C(C(F)(F)F)C(Cl)=C1CNC(=O)NCCCC(=O)[O-]	REAL300013855710	0	35	-1.0	-47.50	334.06	3.41	-44.09
CC1(C)C[C@H](NC(=O)NCCCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL300013855711	0	43	-1.0	-50.11	345.77	5.28	-44.83
CN1C2=CC=CC=C2C(NC(=O)NCCCC(=O)[O-])CS1(=O)=O	REAL300013855712	0	41	-1.0	-54.16	340.80	1.80	-52.36
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
CN1CCC2=C(C=C(CNC(=O)NCCCC(=O)[O-])C(=O)N2)C1	REAL300013855713	1	44	-1.0	-55.11	354.88	0.68	-54.43
CC1(C)OC2=CC=C(CNC(=O)NCCCC(=O)[O-])C=C2O1	REAL300013855714	0	41	-1.0	-48.97	346.05	4.75	-44.22
O=C([O-])CCCNC(=O)NC(CF)C1=CC=CC(Br)=C1	REAL300013855715	0	35	-1.0	-49.59	320.21	5.96	-43.63
O=C([O-])CCCNC(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1	REAL300013855716	0	36	-1.0	-48.75	333.25	6.25	-42.50
CN(C(=O)NCCCC(=O)[O-])C(CF)C1=CC=C(Br)C=C1	REAL300013855717	0	38	-1.0	-49.29	332.09	7.87	-41.42
CN(C)C1=NC=CC2=C1CCN(C(=O)NCCCC(=O)[O-])C2	REAL300013855718	0	43	-1.0	-48.61	344.25	6.02	-42.59
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
C[C@@H]1CN(C(=O)NCCCC(=O)[O-])C[C@H](C2=CC=C(F)C=C2)O1	REAL300013855719	0	43	-1.0	-46.51	353.65	7.12	-39.39
O=C([O-])CCCNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21	REAL300013855720	0	47	-1.0	-46.07	374.54	7.77	-38.30
O=C([O-])CCCNC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1	REAL300013855721	0	54	-1.0	-47.87	412.02	9.59	-38.28
O=C([O-])CCCNC(=O)NC(CF)C1=CC=C(Cl)C=C1	REAL300013855722	0	35	-1.0	-49.04	315.69	5.87	-43.17
O=C([O-])CCCNC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL300013855723	0	44	-1.0	-49.96	353.54	5.95	-44.01
CN(CC1=CN=C2C=CC(Cl)=CN12)C(=O)NCCCC(=O)[O-]	REAL300013855724	0	38	-1.0	-50.13	332.47	7.73	-42.40
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)NCCCC(=O)[O-]	REAL300013855725	0	43	-1.0	-60.84	348.73	3.21	-57.63
O=C([O-])CCCNC(=O)NCC1=NC2=C(CCCCC2)S1	REAL300013855726	0	41	-1.0	-47.79	343.69	4.75	-43.04
CC1(C)CCC2=C(C1)SC(CNC(=O)NCCCC(=O)[O-])=N2	REAL300013855727	0	44	-1.0	-47.46	362.10	5.10	-42.36
CC1=CC([C@@H](C)NC(=O)NCCCC(=O)[O-])=CC=C1Br	REAL300013855728	0	38	-1.0	-46.39	334.80	6.51	-39.88
O=C([O-])CCCNC(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1	REAL300013855729	0	41	-1.0	-46.77	336.17	5.96	-40.81
O=C([O-])CCCNC(=O)NCC1=CC=C(I)C=C1	REAL300013855730	0	32	-1.0	-45.78	305.59	5.56	-40.22
O=C([O-])CCCNC(=O)N1CCCC1CC1=CC=CC2=CC=CC=C21	REAL300013855731	0	48	-1.0	-49.66	374.87	10.31	-39.35
O=C([O-])CCCNC(=O)N1CCC2=C(C1)C1=CC=CC=C1C=C2	REAL300013855732	0	42	-1.0	-48.42	336.46	9.14	-39.28
O=C([O-])CCCNC(=O)N1CC2=CC=CC3=C2C(CCC3)C1	REAL300013855733	0	43	-1.0	-47.20	334.76	8.40	-38.80
O=C([O-])CCCNC(=O)NC1CCCCCC1C1=CC=CC=C1	REAL300013855734	0	48	-1.0	-47.64	363.80	8.97	-38.67
CN(C)C1=NC=CC2=C1CCN(C(=O)NCCCC(=O)[O-])C2	REAL300013855735	0	43	-1.0	-48.61	344.25	6.02	-42.59
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
CCCC(CC1=CC=CC=C1)N(CC)C(=O)NCCCC(=O)[O-]	REAL300013855736	0	50	-1.0	-49.23	385.90	10.92	-38.31
CN1C(C)(C)C(NC(=O)NCCCC(=O)[O-])CS1(=O)=O	REAL300013855737	0	40	-1.0	-51.75	332.11	0.57	-51.18
O=C([O-])CCCNC(=O)N1CC2(CC1CO)CCOCC2	REAL300013855738	0	44	-1.0	-50.85	334.94	3.36	-47.49
C=CCN(C(=O)NCCCC(=O)[O-])C1CCC2=CC=CC=C21	REAL300013855739	0	43	-1.0	-47.29	338.46	8.88	-38.41
CC(NC(=O)NCCCC(=O)[O-])C1=NC2=C(CCCCC2)S1	REAL300013855740	0	44	-1.0	-48.47	362.82	5.58	-42.89
CCC(C)N(CCC1=CC=CC=C1F)C(=O)NCCCC(=O)[O-]	REAL300013855741	0	47	-1.0	-45.70	373.59	10.01	-35.69
CC1=CC=C(C2(C)CCN(C(=O)NCCCC(=O)[O-])CC2)C=C1	REAL300013855742	0	48	-1.0	-47.49	362.76	9.12	-38.37
COC(=O)C1=CC([C@H](C)NC(=O)NCCCC(=O)[O-])=CC=C1OC	REAL300013855743	0	45	-1.0	-52.83	377.41	6.03	-46.80
CCN(C(=O)NCCCC(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL300013855744	0	52	-1.0	-49.88	392.37	11.18	-38.70
O=C([O-])CCCNC(=O)N1CCC(NC2=CC=NC=C2Cl)CC1	REAL300013855745	0	43	-1.0	-48.94	357.38	5.54	-43.40
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
CCCN(CC1=CC=C(F)C=C1C)C(=O)NCCCC(=O)[O-]	REAL300013855746	0	44	-1.0	-47.67	359.73	9.75	-37.92
O=C([O-])CCCNC(=O)N1CC(O)CC1C1=CC=C(Br)C=C1	REAL300013855747	0	40	-1.0	-48.59	351.26	5.31	-43.28
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)NCCCC(=O)[O-]	REAL300013855748	0	42	-1.0	-45.37	360.96	9.46	-35.91
O=C([O-])CCCNC(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1	REAL300013855749	0	47	-1.0	-52.22	379.48	6.01	-46.21
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855750	0	47	-1.0	-51.44	370.84	4.87	-46.57
O=C([O-])CCCNC(=O)N1C[C@@]2(CO)CCC[C@@]2(CO)C1	REAL300013855751	0	44	-1.0	-52.43	337.43	0.40	-52.03
O=C([O-])CCCNC(=O)NCC1=CC=CC(Br)=N1	REAL300013855752	0	31	-1.0	-49.38	294.24	3.11	-46.27
CC1=NC(C2=CC=C(CNC(=O)NCCCC(=O)[O-])C=C2)=NN1	REAL300013855753	0	41	-1.0	-52.50	354.95	5.18	-47.32
COC(=O)CCCCCCCCCNC(=O)NCCCC(=O)[O-]	REAL300013855754	0	52	-1.0	-50.99	423.85	7.71	-43.28
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)NCCCC(=O)[O-])C(C)C	REAL300013855755	0	51	-1.0	-49.78	394.05	7.37	-42.41
CC1=C(Br)C(CNC(=O)NCCCC(=O)[O-])=C(C)S1	REAL300013855756	0	35	-1.0	-46.52	327.91	5.44	-41.08
O=C([O-])CCCNC(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1	REAL300013855757	0	44	-1.0	-46.62	378.79	7.33	-39.29
C[C@H]1CN(C(=O)NCCCC(=O)[O-])CCC2=CC=C(Cl)C=C21	REAL300013855758	0	42	-1.0	-45.69	335.98	9.09	-36.60
CCCN(CC1=CC=C(F)C=C1F)C(=O)NCCCC(=O)[O-]	REAL300013855759	0	41	-1.0	-51.69	344.42	8.70	-42.99
O=C([O-])CCCNC(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1	REAL300013855760	0	43	-1.0	-52.18	371.71	4.65	-47.53
O=C([O-])CCCNC(=O)N1CCOC(C2=CC=CC3=CC=CC=C32)C1	REAL300013855761	0	46	-1.0	-49.40	368.08	8.48	-40.92
O=C([O-])CCCNC(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1	REAL300013855762	0	45	-1.0	-55.17	371.71	5.46	-49.71
O=C([O-])CCCNC(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21	REAL300013855763	0	43	-1.0	-46.46	350.87	9.64	-36.82
O=C([O-])CCCNC(=O)N1CCN2C(=NC3=C2CCCCC3)C1	REAL300013855764	0	46	-1.0	-50.99	353.84	7.64	-43.35
CC(C)CN(C(=O)NCCCC(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300013855765	0	47	-1.0	-47.58	368.79	9.95	-37.63
O=C([O-])CCCNC(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL300013855766	0	41	-1.0	-56.98	359.32	5.96	-51.02
N#CC1=CC=C(CC2CCCCN2C(=O)NCCCC(=O)[O-])C=C1	REAL300013855767	0	46	-1.0	-47.18	368.17	9.42	-37.76
COC1=CC=C(C2CCN(C(=O)NCCCC(=O)[O-])C2)C=C1OC	REAL300013855768	0	47	-1.0	-51.32	376.61	6.60	-44.72
CC(C)(F)COC1=CC=C2CN(C(=O)NCCCC(=O)[O-])CCC2=C1	REAL300013855769	0	49	-1.0	-49.71	392.31	8.80	-40.91
CCC(C)C(C)N(CC1=CC=CC(F)=C1)C(=O)NCCCC(=O)[O-]	REAL300013855770	0	50	-1.0	-47.18	388.99	11.28	-35.90
O=C([O-])CCCNC(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1	REAL300013855771	0	37	-1.0	-49.68	324.02	5.38	-44.30
CC1CN(C(=O)NCCCC(=O)[O-])CC2=CC(Br)=CC=C21	REAL300013855772	0	39	-1.0	-46.65	331.55	8.11	-38.54
O=C([O-])CCCNC(=O)NC1CCC(N2CCCC2=O)CC1	REAL300013855773	0	46	-1.0	-56.98	360.17	4.99	-51.99
O=C([O-])CCCNC(=O)NC1CCC2(CC1)COCCO2	REAL300013855774	0	44	-1.0	-47.77	338.92	3.21	-44.56
CC1(C)C[C@@H](NC(=O)NCCCC(=O)[O-])C2=CC(F)=CC=C2O1	REAL300013855775	0	43	-1.0	-50.08	345.72	5.29	-44.79
CN1C(=O)NC(C2CCN(C(=O)NCCCC(=O)[O-])CC2)C1=O	REAL300013855776	0	44	-1.0	-54.18	351.29	3.43	-50.75
CCC(NC(=O)NCCCC(=O)[O-])C1=CC(C)=CC(OC)=C1	REAL300013855777	0	45	-1.0	-47.57	360.10	5.66	-41.91
COC(=O)CC1CC(NC(=O)NCCCC(=O)[O-])C1(C)C	REAL300013855778	0	44	-1.0	-52.25	354.66	5.40	-46.85
CN(CC1=CN=C(N2C=CC=N2)S1)C(=O)NCCCC(=O)[O-]	REAL300013855779	0	38	-1.0	-54.48	341.87	6.44	-48.04
O=C([O-])CCCNC(=O)N1CCC2=CC3=C(C=C2C1)CCCC3	REAL300013855780	0	46	-1.0	-47.23	356.08	9.54	-37.69
COCCOCCOCCOCCCNC(=O)NCCCC(=O)[O-]	REAL300013855781	0	53	-1.0	-52.27	439.51	2.17	-50.10
CC(CCC1=CC=C(O)C=C1)N(C)C(=O)NCCCC(=O)[O-]	REAL300013855782	0	45	-1.0	-49.07	364.60	6.39	-42.68
CCOC(=O)C12CC(CNC(=O)NCCCC(=O)[O-])(C1)OC21CCOCC1	REAL300013855783	0	54	-1.0	-50.03	424.09	4.14	-45.89
CCOC(=O)C12CC(CNC(=O)NCCCC(=O)[O-])(C1)OC21CCC1	REAL300013855784	0	50	-1.0	-48.53	403.01	5.40	-43.13
O=C([O-])CCCNC(=O)NCC1=CN2C=CC=C(Br)C2=N1	REAL300013855785	0	35	-1.0	-54.73	326.12	5.52	-49.21
O=C([O-])CCCNC(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1	REAL300013855786	0	45	-1.0	-51.90	362.76	7.94	-43.96
O=C([O-])CCCNC(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl	REAL300013855787	0	35	-1.0	-46.89	330.94	5.86	-41.03
CN(CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)NCCCC(=O)[O-]	REAL300013855788	0	38	-1.0	-47.43	338.48	7.91	-39.52
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)NCCCC(=O)[O-]	REAL300013855789	0	43	-1.0	-60.84	348.09	3.30	-57.54
CC(C)(C)COC1=CC=C2CN(C(=O)NCCCC(=O)[O-])CCC2=C1	REAL300013855790	0	52	-1.0	-47.59	405.27	9.38	-38.21
O=C([O-])CCCNC(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300013855791	0	39	-1.0	-53.63	341.80	6.03	-47.60
CN(CC1=NN(C)C=C1Br)C(=O)NCCCC(=O)[O-]	REAL300013855792	0	35	-1.0	-52.22	318.91	5.16	-47.06
O=C([O-])CCCNC(=O)NC1CCCC=C1Br	REAL300013855793	0	33	-1.0	-48.68	286.77	4.36	-44.32
O=C([O-])CCCNC(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL300013855794	0	47	-1.0	-48.64	380.64	7.17	-41.47
O=C([O-])CCCNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21	REAL300013855795	0	47	-1.0	-45.58	384.82	8.23	-37.35
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
CN1CC[C@@H](NC(=O)NCCCC(=O)[O-])[C@@H]1C1=CC=C(F)C=C1	REAL300013855796	1	44	-1.0	-47.26	363.29	5.11	-42.15
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)NCCCC(=O)[O-])C1	REAL300013855797	0	44	-1.0	-48.95	356.67	5.73	-43.22
CC(C)N1C(=O)C[C@H](NC(=O)NCCCC(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL300013855798	0	49	-1.0	-50.77	417.21	7.57	-43.20
C=CCOC(=O)N1CCCC(NC(=O)NCCCC(=O)[O-])C1	REAL300013855799	0	44	-1.0	-55.86	362.80	4.34	-51.52
CCOC(=O)[C@H]1CC[C@H](NC(=O)NCCCC(=O)[O-])CC1	REAL300013855800	0	44	-1.0	-51.36	356.66	5.73	-45.63
O=C([O-])CCCNC(=O)N1CCC2=CC=C(Br)C(Cl)=C2C1	REAL300013855801	0	36	-1.0	-47.98	327.19	8.00	-39.98
O=C([O-])CCCNC(=O)NCC1=NOC(C2=CC=C3OCCOC3=C2)=C1	REAL300013855802	0	44	-1.0	-51.62	377.25	4.69	-46.93
CN(CC1=CN(C2=CC=CC=C2)N=C1)C(=O)NCCCC(=O)[O-]	REAL300013855803	0	42	-1.0	-54.34	354.01	8.08	-46.26
CN(CC1=NC2=C(CCCC2)N1C)C(=O)NCCCC(=O)[O-]	REAL300013855804	0	45	-1.0	-47.93	352.14	7.49	-40.44
CCOC(=O)C1(F)CN(C(=O)NCCCC(=O)[O-])CC1(C)C(F)(F)F	REAL300013855805	0	44	-1.0	-49.70	369.40	6.89	-42.81
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
CN1N=CC=C1[C@@H]1CCCC[C@@H]1NC(=O)NCCCC(=O)[O-]	REAL300013855807	0	45	-1.0	-51.31	349.55	6.41	-44.90
O=C([O-])CCCNC(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C1=CC=CC=C1	REAL300013855808	0	44	-1.0	-47.57	348.06	8.06	-39.51
O=C([O-])CCCNC(=O)N[C@@H]1CC2(CCC2)OC2=CC=C(F)C=C21	REAL300013855809	0	44	-1.0	-49.14	352.43	6.56	-42.58
C=CCN(CC1=CC=C(Cl)C=C1)C(=O)NCCCC(=O)[O-]	REAL300013855810	0	39	-1.0	-47.28	345.88	8.92	-38.36
O=C([O-])CCCNC(=O)NCC1=CC(Cl)=CC=C1Cl	REAL300013855811	0	32	-1.0	-46.34	308.94	5.38	-40.96
O=C([O-])CCCNC(=O)NCC1(C2=CC=CC=C2)CC1(F)F	REAL300013855812	0	39	-1.0	-48.59	339.57	6.63	-41.96
COC1=CC=C(CCNC(=O)NCCCC(=O)[O-])C2=CC=CC=C12	REAL300013855813	0	45	-1.0	-50.82	370.14	6.71	-44.11
O=C([O-])CCCNC(=O)NCC1CC(C2=CC=C(Cl)C=C2)C1	REAL300013855814	0	42	-1.0	-47.55	358.77	7.47	-40.08
O=C([O-])CCCNC(=O)N1CCC(S(=O)(=O)C2CCCCC2)CC1	REAL300013855815	0	51	-1.0	-56.93	393.79	5.58	-51.35
COC1=CC2=C(C=C1CNC(=O)NCCCC(=O)[O-])OCO2	REAL300013855816	0	39	-1.0	-49.42	332.29	2.44	-46.98
CC1=CC(CN(C)C(=O)NCCCC(=O)[O-])=CC=C1Br	REAL300013855817	0	38	-1.0	-48.29	333.71	8.04	-40.25
C=CCN(CC1=CC=CC(OC)=C1)C(=O)NCCCC(=O)[O-]	REAL300013855818	0	43	-1.0	-47.94	354.11	7.52	-40.42
CC1=C[NH+]=CC=C1N1CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855819	0	44	0.0	-69.32	346.54	5.81	-63.51
CC1=CC(Cl)=CC2=C1CN(C(=O)NCCCC(=O)[O-])CC2	REAL300013855820	0	39	-1.0	-46.38	327.42	8.06	-38.32
CCC(NC(=O)NCCCC(=O)[O-])C(C)C1=CC=CC(Br)=C1	REAL300013855821	0	44	-1.0	-47.01	368.27	7.53	-39.48
O=C([O-])CCCNC(=O)N1CCC(OC2=CC=C(Cl)C=C2)CC1	REAL300013855822	0	43	-1.0	-47.99	357.99	7.83	-40.16
O=C([O-])CCCNC(=O)NCCCC(F)(F)C(F)(F)F	REAL300013855823	0	34	-1.0	-47.37	311.54	4.27	-43.10
CCOC(=O)[C@@H]1CCC[C@H](NC(=O)NCCCC(=O)[O-])C1	REAL300013855824	0	44	-1.0	-48.94	356.67	5.73	-43.21
CC1(C)CN(C(=O)NCCCC(=O)[O-])CCN1S(C)(=O)=O	REAL300013855825	0	43	-1.0	-51.79	337.31	2.75	-49.04
O=C([O-])CCCNC(=O)N1CCC2=CC=C(Cl)C(Br)=C2C1	REAL300013855826	0	36	-1.0	-48.00	326.67	7.97	-40.03
CC(F)(F)C1=CC=CC=C1CNC(=O)NCCCC(=O)[O-]	REAL300013855827	0	38	-1.0	-51.16	319.99	6.34	-44.82
C[C@H](NC(=O)NCCCC(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL300013855828	0	35	-1.0	-46.28	310.17	5.52	-40.76
O=C([O-])CCCNC(=O)NCCCCN1C(=O)OC2=CC=CC=C21	REAL300013855829	0	44	-1.0	-56.67	375.40	6.31	-50.36
C[C@@H](NC(=O)NCCCC(=O)[O-])C1=C(F)C=C(F)C=C1F	REAL300013855830	0	35	-1.0	-46.27	310.22	5.53	-40.74
CN(CC1=NC=CN1CC(F)F)C(=O)NCCCC(=O)[O-]	REAL300013855831	0	38	-1.0	-56.80	324.95	6.18	-50.62
O=C([O-])CCCNC(=O)N1CCC2(CC1)CC1=CC=CC=C1NC2=O	REAL300013855832	0	47	-1.0	-50.46	362.23	6.43	-44.03
O=C([O-])CCCNC(=O)N1CCC(S(=O)(=O)NCC2=CC=CC=C2)CC1	REAL300013855833	0	50	-1.0	-56.88	413.38	4.93	-51.95
O=C([O-])CCCNC(=O)NCCC1=CC=C(Br)C(F)=C1	REAL300013855834	0	35	-1.0	-49.33	326.32	5.91	-43.42
CC1=CC(CC2(NC(=O)NCCCC(=O)[O-])CC2)=CC=C1F	REAL300013855835	0	42	-1.0	-48.38	356.53	7.48	-40.90
O=C([O-])CCCNC(=O)N1CCC2CC(C3=CC=C(F)C=C3)C2C1	REAL300013855836	0	46	-1.0	-48.88	357.34	9.22	-39.66
O=C([O-])CCCNC(=O)NCC1=CSC=C1Br	REAL300013855837	0	29	-1.0	-46.73	287.40	3.93	-42.80
CC(C)C1=CC=C2OCC[C@@H](NC(=O)NCCCC(=O)[O-])C2=C1	REAL300013855838	0	46	-1.0	-46.45	367.93	6.59	-39.86
O=C([O-])CCCNC(=O)N1CC(CO)C2(C1)CCOCC2	REAL300013855839	0	44	-1.0	-49.90	333.49	1.43	-48.47
CC1CN(S(C)(=O)=O)CCN1C(=O)NCCCC(=O)[O-]	REAL300013855840	0	40	-1.0	-52.32	323.72	1.94	-50.38
CC(C)C1=CC=C2OCC[C@H](NC(=O)NCCCC(=O)[O-])C2=C1	REAL300013855841	0	46	-1.0	-46.45	367.94	6.59	-39.86
COC(=O)[C@@H]1CN(C(=O)NCCCC(=O)[O-])C[C@H]1CC1=CC=CC=C1	REAL300013855842	0	48	-1.0	-52.81	394.45	8.89	-43.92
CC1=NC(C2=CC=C(CNC(=O)NCCCC(=O)[O-])C=C2)=NO1	REAL300013855843	0	40	-1.0	-51.20	350.11	3.79	-47.41
CC(C1=CC=CC=C1)C1CCN(C(=O)NCCCC(=O)[O-])C1	REAL300013855844	0	45	-1.0	-49.20	358.92	8.67	-40.53
CC1=CC(F)=CC=C1CC1(NC(=O)NCCCC(=O)[O-])CC1	REAL300013855845	0	42	-1.0	-46.40	338.18	6.63	-39.77
CN1CCN(C(=O)NCCCC(=O)[O-])C(CC2=CC=CC=C2)C1=O	REAL300013855846	0	46	-1.0	-49.91	369.70	7.37	-42.54
C=CCCC1(C(=O)OC)CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855847	0	48	-1.0	-49.60	369.25	7.73	-41.87
O=C([O-])CCCNC(=O)N1CCC(S(=O)(=O)NCC2CC2)C1	REAL300013855848	0	44	-1.0	-52.69	371.36	2.53	-50.16
CC1(CNC(=O)NCCCC(=O)[O-])CCS(=O)(=O)CC1	REAL300013855849	0	41	-1.0	-55.24	327.08	1.39	-53.85
CCOC(=O)N1C[C@H](CO)[C@H](NC(=O)NCCCC(=O)[O-])C1	REAL300013855850	0	44	-1.0	-50.96	363.60	0.57	-50.39
CN1N=CC2=C1N=C(CNC(=O)NCCCC(=O)[O-])NC2=O	REAL300013855851	0	37	-1.0	-51.80	325.01	1.87	-49.93
O=C([O-])CCCNC(=O)NCCOC1CCS(=O)(=O)C1	REAL300013855852	0	39	-1.0	-56.61	337.68	-0.43	-57.04
CC1C2=CC=C(Cl)C=C2CCN1C(=O)NCCCC(=O)[O-]	REAL300013855853	0	39	-1.0	-46.37	329.14	8.25	-38.12
C[C@@H](NC(=O)NCCCC(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300013855854	0	47	-1.0	-46.52	371.52	7.65	-38.87
C[C@@H](NC(=O)NCCCC(=O)[O-])C1=COC2=C(F)C=CC=C12	REAL300013855855	0	38	-1.0	-50.31	329.86	5.79	-44.52
O=C([O-])CCCNC(=O)NC(C1=CC=CC(Cl)=C1)C1CC1C1=CC=CC=C1	REAL300013855856	0	49	-1.0	-47.82	422.90	11.20	-36.62
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CC(C)(CC1=CC=C(CNC(=O)NCCCC(=O)[O-])C=C1)C(=O)[O-]	REAL300013855879	0	46	-2.0	-94.97	381.57	7.42	-87.55
CCOC(=O)CC1=CC=C(CNC(=O)NCCCC(=O)[O-])C=C1	REAL300013855880	0	44	-1.0	-50.91	376.62	6.83	-44.08
CN(CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)NCCCC(=O)[O-]	REAL300013855881	0	45	-1.0	-54.71	377.77	10.12	-44.59
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COC(=O)CCC1=CC=CC=C1CNC(=O)NCCCC(=O)[O-]	REAL300013855884	0	44	-1.0	-51.17	369.18	6.73	-44.44
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COCCC1(C(=O)OC)CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855886	0	48	-1.0	-50.18	368.61	5.46	-44.72
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CC(C)(CNC(=O)NCCCC(=O)[O-])OCC(F)(F)F	REAL300013855892	0	38	-1.0	-49.45	324.12	3.22	-46.23
CC1(C)CC2(CO1)CN(C(=O)NCCCC(=O)[O-])CCO2	REAL300013855893	0	44	-1.0	-46.71	338.75	3.79	-42.92
COC(=O)C[C@@H]1C[C@H](NC(=O)NCCCC(=O)[O-])C1(C)C	REAL300013855894	0	44	-1.0	-52.21	354.47	5.40	-46.81
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CC1=CC(Br)=CC(C2CCCN2C(=O)NCCCC(=O)[O-])=C1	REAL300013855906	0	42	-1.0	-49.12	361.42	9.35	-39.77
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COC(=O)C1CCCC(NC(=O)NCCCC(=O)[O-])CC1	REAL300013855939	0	44	-1.0	-48.98	344.38	5.18	-43.80
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O=C([O-])CCCNC(=O)NCCC1=CC=CC(Cl)=C1F	REAL300013855941	0	35	-1.0	-50.62	320.95	5.78	-44.84
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CC(C)CCC1=NC=C2CN(C(=O)NCCCC(=O)[O-])CCC2=N1	REAL300013855944	0	49	-1.0	-48.42	387.12	7.66	-40.76
CS(=O)(=O)N[C@H]1CCCN(C(=O)NCCCC(=O)[O-])C1	REAL300013855945	0	40	-1.0	-53.35	328.57	0.83	-52.52
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CC1=NC=CN1C1=CC=C(CNC(=O)NCCCC(=O)[O-])C=C1	REAL300013855950	0	42	-1.0	-49.99	357.64	6.94	-43.05
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COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)NCCCC(=O)[O-])C1	REAL300013855952	0	50	-1.0	-46.89	378.48	7.47	-39.42
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COC1=CC=C([C@H]2C[C@@H](NC(=O)NCCCC(=O)[O-])C2)C=C1	REAL300013855956	0	43	-1.0	-48.76	351.23	5.69	-43.07
COC1=CC=C(F)C=C1CC1(NC(=O)NCCCC(=O)[O-])CC1	REAL300013855957	0	43	-1.0	-50.52	360.65	5.99	-44.53
CN(CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)NCCCC(=O)[O-]	REAL300013855958	0	40	-1.0	-55.86	343.61	4.44	-51.42
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CC(CC1=CC=C(F)C=C1F)NC(=O)NCCCC(=O)[O-]	REAL300013855960	0	38	-1.0	-50.36	330.60	6.30	-44.06
COC1COC2=CC=CC=C2C1NC(=O)NCCCC(=O)[O-]	REAL300013855961	0	41	-1.0	-48.18	334.42	3.60	-44.58
COC(=O)CCC1=CC=C2CN(C(=O)NCCCC(=O)[O-])CCC2=C1	REAL300013855962	0	48	-1.0	-49.93	391.80	9.31	-40.62
CC1(C(F)(F)F)CCN(C(=O)NCCCC(=O)[O-])CCO1	REAL300013855963	0	39	-1.0	-51.78	310.61	4.91	-46.87
O=C([O-])CCCNC(=O)NC1COC2=CC=C(Br)C=C2C1	REAL300013855964	0	37	-1.0	-47.88	330.53	5.06	-42.82
O=C([O-])CCCNC(=O)NCCC1=NC2=C(CCCCC2)S1	REAL300013855965	0	44	-1.0	-50.32	365.20	5.52	-44.80
CC(NC(=O)NCCCC(=O)[O-])C1=NC(C2=CC=CS2)=NN1	REAL300013855966	0	38	-1.0	-49.15	344.14	4.31	-44.84
CCOC(=O)C1CNC(=O)CC12CCN(C(=O)NCCCC(=O)[O-])CC2	REAL300013855967	0	52	-1.0	-56.42	381.01	4.46	-51.96
N#CC(C1=CC=CC=C1)C1CCN(C(=O)NCCCC(=O)[O-])CC1	REAL300013855968	0	46	-1.0	-50.11	370.98	9.14	-40.97
O=C([O-])CCCNC(=O)NCCOC1CCS(=O)(=O)C1	REAL300013855969	0	39	-1.0	-56.61	337.68	-0.43	-57.04
O=C([O-])CCCNC(=O)N1CCC2=CC(OCC3=CC=C(F)C=C3)=CC=C2C1	REAL300013855970	0	50	-1.0	-49.29	411.16	10.40	-38.89
CC1=CC=CC(N2CCCC(NC(=O)NCCCC(=O)[O-])C2)=C1	REAL300013855971	0	47	-1.0	-48.11	369.88	5.73	-42.38
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)N1CCC(F)(C(F)(F)F)CC1	REAL300013855973	0	35	-1.0	-45.85	296.93	5.80	-40.05
O=C([O-])CCCNC(=O)N1CCC(F)(F)C(C(F)(F)F)C1	REAL300013855974	0	35	-1.0	-46.46	299.84	5.81	-40.65
O=C([O-])CCCNC(=O)N[C@@H]1C[C@H]1C1=CC=C(OC(F)(F)F)C=C1	REAL300013855975	0	40	-1.0	-48.24	351.41	5.69	-42.55
O=C([O-])CCCNC(=O)NC(CC1CCCC1)CC1CCCC1	REAL300013855976	0	54	-1.0	-45.92	391.46	9.36	-36.56
O=C([O-])CCCNC(=O)NCC1=CC=C(Br)C=C1C(F)(F)F	REAL300013855977	0	35	-1.0	-47.60	329.33	6.51	-41.09
O=C([O-])CCCNC(=O)N1CCN(CCOCCO)CC1	REAL300013855978	0	45	-1.0	-49.74	356.35	0.20	-49.54
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
O=C([O-])CCCNC(=O)N1CCN(CC2=CC=CC=C2)C(C2CCC2)C1	REAL300013855979	1	54	-1.0	-46.54	408.00	8.19	-38.35
C[C@H](NC(=O)NCCCC(=O)[O-])C1=CC=CC2=CN=CC=C21	REAL300013855980	0	40	-1.0	-49.90	332.08	5.72	-44.18
O=C([O-])CCCNC(=O)NCCC1C2CC3CC(C2)CC1C3	REAL300013855981	0	49	-1.0	-46.32	354.04	6.90	-39.42
CC(C)C1=CC=C(C(=O)C2CCN(C(=O)NCCCC(=O)[O-])CC2)C=C1	REAL300013855982	0	53	-1.0	-53.04	414.64	10.17	-42.87
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)NCCCC(=O)[O-])C1	REAL300013855983	0	42	-1.0	-48.29	350.45	8.27	-40.02
O=C([O-])CCCNC(=O)N1CCC2=CC(OCC3=CC=CC(F)=C3)=CC=C2C1	REAL300013855984	0	50	-1.0	-50.27	411.16	10.40	-39.87
O=C([O-])CCCNC(=O)N1CCN(C2=CC=CC(Cl)=C2Cl)CC1	REAL300013855985	0	41	-1.0	-47.42	352.28	6.91	-40.51
O=C([O-])CCCNC(=O)NC1CCCOC2=CC=C(Br)C=C21	REAL300013855986	0	40	-1.0	-46.44	342.33	6.67	-39.77
CN1CCOCC12COCCN(C(=O)NCCCC(=O)[O-])C2	REAL300013855987	0	46	-1.0	-45.60	326.55	1.84	-43.76
CC1=CC=C(C2CN(C(=O)NCCCC(=O)[O-])CCO2)S1	REAL300013855988	0	40	-1.0	-46.68	338.82	6.14	-40.54
CN(CCC1=CC=C(F)C=C1F)C(=O)NCCCC(=O)[O-]	REAL300013855989	0	38	-1.0	-46.19	328.80	7.72	-38.47
O=C([O-])CCCNC(=O)NCC1=CC=CC=C1COC1CCCCC1	REAL300013855990	0	52	-1.0	-46.32	411.32	7.96	-38.36
CC1CN(C(=O)NCCCC(=O)[O-])CCN1S(C)(=O)=O	REAL300013855991	0	40	-1.0	-52.69	327.79	2.20	-50.49
CN(CC1=NC=C(Cl)C=C1Cl)C(=O)NCCCC(=O)[O-]	REAL300013855992	0	34	-1.0	-48.20	318.04	5.81	-42.39
O=C([O-])CCCNC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)C1	REAL300013855993	0	34	-2.0	-92.41	303.03	5.26	-87.15
O=C([O-])CCCNC(=O)N1CCCC(C2=CC=C(O)C=C2)C1	REAL300013855994	0	43	-1.0	-49.08	343.02	5.45	-43.63
CC(C)CC(CNC(=O)NCCCC(=O)[O-])CC1=CC=CC=C1	REAL300013855995	0	50	-1.0	-46.42	386.23	9.35	-37.07
O=C([O-])CCCNC(=O)NCC1=CC=C(I)C=C1	REAL300013855996	0	32	-1.0	-45.78	305.59	5.56	-40.22
O=C([O-])CCCNC(=O)N1CCCC(C(O)C2=CC=CC=C2)C1	REAL300013855997	0	46	-1.0	-48.96	360.45	5.98	-42.98
CC1=CC=C([C@]23C[C@H]2CN(C(=O)NCCCC(=O)[O-])C3)C=C1	REAL300013855998	0	43	-1.0	-48.91	348.87	8.78	-40.13
O=C([O-])CCCNC(=O)N1CCC[C@H](NC(=O)CC(F)(F)F)C1	REAL300013855999	0	42	-1.0	-61.44	352.51	4.46	-56.98
CC(CNC(=O)NCCCC(=O)[O-])SCC1=CC=CC=C1	REAL300013856000	0	42	-1.0	-48.36	361.00	7.32	-41.04
CC(CNC(=O)N1CCN(C2CCCCC2)C(=O)C1)C(=O)[O-]	REAL300013893147	0	46	-1.0	-51.57	345.72	6.31	-45.26
CC(CNC(=O)N1CCC(N2C=C([N+](=O)[O-])C=N2)CC1)C(=O)[O-]	REAL300013893148	0	41	-1.0	-54.22	340.90	6.22	-48.00
COC(=O)[C@@H]1CN(C(=O)NCC(C)C(=O)[O-])C[C@H]1C1=CC=C(OC)C=C1	REAL300013893149	0	49	-1.0	-52.92	396.29	7.83	-45.09
CCOC(=O)C12CCCC1N(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893150	0	45	-1.0	-60.34	353.68	7.27	-53.07
CC(CNC(=O)NC1CCCN(C2=CC=C(F)C(F)=C2)C1=O)C(=O)[O-]	REAL300013893151	0	43	-1.0	-61.69	364.54	5.77	-55.92
COC(=O)C1=CC(CNC(=O)NCC(C)C(=O)[O-])=C(C)S1	REAL300013893152	0	38	-1.0	-53.19	340.38	4.89	-48.30
CC(C)N1C=C([C@@H]2CN(C(=O)NCC(C)C(=O)[O-])C[C@H]2CO)C=N1	REAL300013893153	0	49	-1.0	-59.94	391.71	3.92	-56.02
COC(=O)C1=CN(CC2CCCN2C(=O)NCC(C)C(=O)[O-])N=N1	REAL300013893154	0	44	-1.0	-57.45	369.75	4.93	-52.52
CC(CNC(=O)NC1CCCN(C2=CC=C(Cl)C(Cl)=C2)C1)C(=O)[O-]	REAL300013893155	0	44	-1.0	-51.59	376.58	5.98	-45.61
COC(=O)CC1CC(C)(C)CN1C(=O)NCC(C)C(=O)[O-]	REAL300013893156	0	44	-1.0	-52.08	349.84	6.37	-45.71
CC(CNC(=O)NC1CCC(C)C2=CC=CC=C2C1)C(=O)[O-]	REAL300013893157	0	45	-1.0	-54.58	340.36	6.98	-47.60
CC(CNC(=O)NCC(C)(C)C1=COC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300013893158	0	47	-1.0	-59.06	387.35	5.16	-53.90
COC(=O)C1CN(C(=O)NCC(C)C(=O)[O-])CC(F)(F)C1	REAL300013893159	0	38	-1.0	-51.36	317.47	5.59	-45.77
COC(=O)C1(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)CC(F)(F)C1	REAL300013893160	0	48	-1.0	-54.12	372.99	7.72	-46.40
CC(CNC(=O)NC1(C2CCCO2)CCOCC1)C(=O)[O-]	REAL300013893161	0	44	-1.0	-53.90	328.80	4.54	-49.36
CC(CNC(=O)NCCC1=NC=CC(C(F)(F)F)=N1)C(=O)[O-]	REAL300013893162	0	36	-1.0	-55.22	325.42	3.38	-51.84
COC(=O)C1=CN(CC2CN(C(=O)NCC(C)C(=O)[O-])CCO2)N=N1	REAL300013893163	0	45	-1.0	-60.76	378.21	3.40	-57.36
COC(=O)C1=NN(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)C=C1	REAL300013893164	0	45	-1.0	-57.83	368.10	6.23	-51.60
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)C[C@@H]1CCCN(C)[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893165	1	53	-1.0	-50.63	397.24	5.13	-45.50
CC(CNC(=O)N1CCOCC1C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300013893166	0	40	-1.0	-50.95	331.38	6.28	-44.67
CC(CNC(=O)N1CCC(C2=CC=CC=C2C(F)(F)F)C1)C(=O)[O-]	REAL300013893167	0	42	-1.0	-53.21	348.50	8.18	-45.03
CCOC1=CC=CC=C1OC1CCN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893168	0	47	-1.0	-54.50	378.51	7.22	-47.28
CC(CNC(=O)N1CCCC1C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300013893169	0	39	-1.0	-53.04	331.69	8.63	-44.41
CC(CNC(=O)NCCN1C=C(C2=COC=C2)C=N1)C(=O)[O-]	REAL300013893170	0	39	-1.0	-59.35	340.09	4.12	-55.23
CC(CNC(=O)N1CCOC(C(F)(F)F)(C(F)(F)F)C1)C(=O)[O-]	REAL300013893171	0	36	-1.0	-50.15	305.84	4.84	-45.31
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)N1C[C@H]2CCS(=O)(=O)[C@@]2(C(F)(F)F)C1)C(=O)[O-]	REAL300013893173	0	39	-1.0	-60.38	331.65	2.83	-57.55
CC(CC1=CN(C)C2=CC=CC=C12)NC(=O)NCC(C)C(=O)[O-]	REAL300013893174	0	45	-1.0	-57.05	370.97	7.88	-49.17
CC(CNC(=O)NCC1=CC=C(C2=NNC=N2)C=C1)C(=O)[O-]	REAL300013893175	0	38	-1.0	-55.87	330.01	5.29	-50.58
CC(CNC(=O)NCC1=NOC(COC2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300013893176	0	41	-1.0	-52.38	372.16	2.99	-49.39
CC1=NC2=C(CC[C@H]3[C@@H]2CCCN3C(=O)NCC(C)C(=O)[O-])N1	REAL300013893177	0	46	-1.0	-56.11	348.95	6.57	-49.54
CC1=NC2=C(N1)[C@H]1CCCN(C(=O)NCC(C)C(=O)[O-])[C@H]1CC2	REAL300013893177	1	46	-1.0	-55.93	349.76	6.66	-49.27
CC(CNC(=O)NCC1=NN(C)C(Cl)=C1Br)C(=O)[O-]	REAL300013893178	0	32	-1.0	-50.24	314.37	3.03	-47.21
CC(CNC(=O)NCCC1CCOC2=CC=CC=C21)C(=O)[O-]	REAL300013893179	0	43	-1.0	-52.12	344.06	5.52	-46.60
CC(CNC(=O)NCC1=C(Cl)C(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300013893180	0	35	-1.0	-49.72	331.11	3.37	-46.35
CC(CNC(=O)N[C@H]1CC(C)(C)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013893181	0	43	-1.0	-54.58	343.63	5.29	-49.29
CC(CNC(=O)NC1CS(=O)(=O)N(C)C2=CC=CC=C21)C(=O)[O-]	REAL300013893182	0	41	-1.0	-57.49	336.98	1.75	-55.74
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)NCC1=CC2=C(CCN(C)C2)NC1=O)C(=O)[O-]	REAL300013893183	1	44	-1.0	-58.97	351.93	0.64	-58.33
CC(CNC(=O)NCC1=CC=C2OC(C)(C)OC2=C1)C(=O)[O-]	REAL300013893184	0	41	-1.0	-51.91	343.10	4.71	-47.20
CC(CNC(=O)NC(CF)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300013893185	0	35	-1.0	-53.89	317.26	5.92	-47.97
CC(CNC(=O)N1CCN2C(=NC(C(F)(F)F)=C2Br)C1)C(=O)[O-]	REAL300013893186	0	36	-1.0	-50.46	330.29	6.20	-44.26
CC(CNC(=O)N(C)C(CF)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893187	0	38	-1.0	-53.66	329.95	7.85	-45.81
CC(CNC(=O)N1CCC2=C(C=CN=C2N(C)C)C1)C(=O)[O-]	REAL300013893188	0	43	-1.0	-52.10	340.42	5.96	-46.14
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)N1C[C@@H](C)O[C@@H](C2=CC=C(F)C=C2)C1)C(=O)[O-]	REAL300013893189	0	43	-1.0	-49.47	350.78	7.07	-42.40
CC(CNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013893190	0	47	-1.0	-49.36	373.93	7.04	-42.32
CC(CNC(=O)NC(CC1=CC=CC=C1)CC1CCCCC1)C(=O)[O-]	REAL300013893191	0	54	-1.0	-52.67	409.07	9.56	-43.11
CC(CNC(=O)NC(CF)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300013893192	0	35	-1.0	-52.45	311.86	5.81	-46.64
CC(CNC(=O)N[C@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013893193	0	44	-1.0	-53.70	352.58	6.02	-47.68
CC(CNC(=O)N(C)CC1=CN=C2C=CC(Cl)=CN12)C(=O)[O-]	REAL300013893194	0	38	-1.0	-53.78	329.52	7.69	-46.09
CC(C)C[C@@H](CS(C)(=O)=O)NC(=O)NCC(C)C(=O)[O-]	REAL300013893195	0	43	-1.0	-67.91	346.63	3.22	-64.69
CC(CNC(=O)NCC1=NC2=C(CCCCC2)S1)C(=O)[O-]	REAL300013893196	0	41	-1.0	-50.19	339.86	4.70	-45.49
CC(CNC(=O)NCC1=NC2=C(CC(C)(C)CC2)S1)C(=O)[O-]	REAL300013893197	0	44	-1.0	-49.82	358.22	5.04	-44.78
CC1=CC([C@@H](C)NC(=O)NCC(C)C(=O)[O-])=CC=C1Br	REAL300013893198	0	38	-1.0	-49.50	331.85	6.47	-43.03
CC(CNC(=O)N1CCN(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL300013893199	0	41	-1.0	-50.53	334.06	5.94	-44.59
CC(CNC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL300013893200	0	32	-1.0	-48.72	302.64	5.52	-43.20
CC(CNC(=O)N1CCCC1CC1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300013893201	0	48	-1.0	-54.03	372.73	10.30	-43.73
CC(CNC(=O)N1CCC2=C(C1)C1=CC=CC=C1C=C2)C(=O)[O-]	REAL300013893202	0	42	-1.0	-51.76	333.51	9.10	-42.66
CC(CNC(=O)N1CC2=CC=CC3=C2C(CCC3)C1)C(=O)[O-]	REAL300013893203	0	43	-1.0	-50.66	330.90	8.31	-42.35
CC(CNC(=O)NC1CCCCCC1C1=CC=CC=C1)C(=O)[O-]	REAL300013893204	0	48	-1.0	-51.97	360.85	8.93	-43.04
CC(CNC(=O)N1CCC2=C(C=CN=C2N(C)C)C1)C(=O)[O-]	REAL300013893205	0	43	-1.0	-52.10	340.42	5.96	-46.14
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
CCCC(CC1=CC=CC=C1)N(CC)C(=O)NCC(C)C(=O)[O-]	REAL300013893206	0	50	-1.0	-53.06	384.92	10.54	-42.52
CC(CNC(=O)NC1CS(=O)(=O)N(C)C1(C)C)C(=O)[O-]	REAL300013893207	0	40	-1.0	-52.89	328.66	0.56	-52.33
CC(CNC(=O)N1CC2(CC1CO)CCOCC2)C(=O)[O-]	REAL300013893208	0	44	-1.0	-54.75	331.99	3.32	-51.43
C=CCN(C(=O)NCC(C)C(=O)[O-])C1CCC2=CC=CC=C21	REAL300013893209	0	43	-1.0	-51.26	336.32	8.87	-42.39
CC(CNC(=O)NC(C)C1=NC2=C(CCCCC2)S1)C(=O)[O-]	REAL300013893210	0	44	-1.0	-51.88	359.87	5.54	-46.34
CCC(C)N(CCC1=CC=CC=C1F)C(=O)NCC(C)C(=O)[O-]	REAL300013893211	0	47	-1.0	-49.82	371.45	9.99	-39.83
CC1=CC=C(C2(C)CCN(C(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893212	0	48	-1.0	-51.72	360.62	9.10	-42.62
COC(=O)C1=CC([C@H](C)NC(=O)NCC(C)C(=O)[O-])=CC=C1OC	REAL300013893213	0	45	-1.0	-56.52	374.46	5.99	-50.53
CCN(C(=O)NCC(C)C(=O)[O-])C(CC1=CC=CC=C1)C1CCCO1	REAL300013893214	0	52	-1.0	-54.98	389.42	11.14	-43.84
CC(CNC(=O)N1CCC(NC2=CC=NC=C2Cl)CC1)C(=O)[O-]	REAL300013893215	0	43	-1.0	-52.81	353.57	5.48	-47.33
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
CCCN(CC1=CC=C(F)C=C1C)C(=O)NCC(C)C(=O)[O-]	REAL300013893216	0	44	-1.0	-50.72	355.90	9.69	-41.03
CC(CNC(=O)N1CC(O)CC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893217	0	40	-1.0	-52.51	348.31	5.26	-47.25
CCC1C2=CC(Cl)=CC(Cl)=C2CCN1C(=O)NCC(C)C(=O)[O-]	REAL300013893218	0	42	-1.0	-48.74	355.22	9.35	-39.39
CC(CNC(=O)NC1CCCN(C2=NC3=CC=CC=C3N2)C1)C(=O)[O-]	REAL300013893219	0	47	-1.0	-55.47	376.53	5.97	-49.50
CC1=CC=CC=C1S(=O)(=O)N1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893220	0	47	-1.0	-54.96	368.69	4.87	-50.09
CC(CNC(=O)N1C[C@@]2(CO)CCC[C@@]2(CO)C1)C(=O)[O-]	REAL300013893221	0	44	-1.0	-56.30	333.83	0.26	-56.04
CC(CNC(=O)NCC1=CC=CC(Br)=N1)C(=O)[O-]	REAL300013893222	0	31	-1.0	-52.49	291.29	3.07	-49.42
CC1=NC(C2=CC=C(CNC(=O)NCC(C)C(=O)[O-])C=C2)=NN1	REAL300013893223	0	41	-1.0	-55.32	352.00	5.15	-50.17
COC(=O)CCCCCCCCCNC(=O)NCC(C)C(=O)[O-]	REAL300013893224	0	52	-1.0	-54.29	420.90	7.67	-46.62
CC1=CC=CC(C)=C1N(C(=O)CNC(=O)NCC(C)C(=O)[O-])C(C)C	REAL300013893225	0	51	-1.0	-50.88	390.22	7.32	-43.56
CC1=C(Br)C(CNC(=O)NCC(C)C(=O)[O-])=C(C)S1	REAL300013893226	0	35	-1.0	-49.43	324.08	5.39	-44.04
CC(CNC(=O)N1CCN(C2=CC(Cl)=CC(C(F)(F)F)=C2)CC1)C(=O)[O-]	REAL300013893227	0	44	-1.0	-50.20	375.87	7.28	-42.92
CC(CNC(=O)N1CCC2=CC=C(Cl)C=C2[C@@H](C)C1)C(=O)[O-]	REAL300013893228	0	42	-1.0	-49.19	333.74	9.06	-40.13
CCCN(CC1=CC=C(F)C=C1F)C(=O)NCC(C)C(=O)[O-]	REAL300013893229	0	41	-1.0	-56.31	340.59	8.64	-47.67
CC(CNC(=O)NCCCC1=NC(C2=CC=CC=C2)=NO1)C(=O)[O-]	REAL300013893230	0	43	-1.0	-54.86	367.88	4.60	-50.26
CC(CNC(=O)N1CCOC(C2=CC=CC3=CC=CC=C32)C1)C(=O)[O-]	REAL300013893231	0	46	-1.0	-53.50	365.94	8.46	-45.04
CC(CNC(=O)N1CCC(S(=O)(=O)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893232	0	45	-1.0	-59.53	368.76	5.42	-54.11
CC(CNC(=O)N1C2=CC=C(Br)C=C2[C@H]2CCCC[C@H]21)C(=O)[O-]	REAL300013893233	0	43	-1.0	-49.08	346.81	9.55	-39.53
CC(CNC(=O)N1CCN2C(=NC3=C2CCCCC3)C1)C(=O)[O-]	REAL300013893234	0	46	-1.0	-52.88	350.88	7.60	-45.28
CC(C)CN(C(=O)NCC(C)C(=O)[O-])C(C)C1=CC=CC=C1Br	REAL300013893235	0	47	-1.0	-51.72	361.48	9.77	-41.95
CC(CNC(=O)NCCC1=CNC2=CC=C([N+](=O)[O-])C=C12)C(=O)[O-]	REAL300013893236	0	41	-1.0	-60.72	355.49	5.90	-54.82
CC(CNC(=O)N1CCCCC1CC1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300013893237	0	46	-1.0	-50.62	366.03	9.41	-41.21
COC1=CC=C(C2CCN(C(=O)NCC(C)C(=O)[O-])C2)C=C1OC	REAL300013893238	0	47	-1.0	-55.15	374.47	6.58	-48.57
CC(CNC(=O)N1CCC2=CC(OCC(C)(C)F)=CC=C2C1)C(=O)[O-]	REAL300013893239	0	49	-1.0	-54.29	389.35	8.76	-45.53
CCC(C)C(C)N(CC1=CC=CC(F)=C1)C(=O)NCC(C)C(=O)[O-]	REAL300013893240	0	50	-1.0	-50.51	383.60	11.16	-39.35
CC(CNC(=O)N1CCC2=NC(C(F)(F)F)=NC=C2C1)C(=O)[O-]	REAL300013893241	0	37	-1.0	-53.21	320.19	5.32	-47.89
CC(CNC(=O)N1CC2=CC(Br)=CC=C2C(C)C1)C(=O)[O-]	REAL300013893242	0	39	-1.0	-50.02	328.67	8.05	-41.97
CC(CNC(=O)NC1CCC(N2CCCC2=O)CC1)C(=O)[O-]	REAL300013893243	0	46	-1.0	-62.16	357.22	4.95	-57.21
CC(CNC(=O)NC1CCC2(CC1)COCCO2)C(=O)[O-]	REAL300013893244	0	44	-1.0	-51.18	335.97	3.17	-48.01
CC(CNC(=O)N[C@@H]1CC(C)(C)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013893245	0	43	-1.0	-54.02	342.79	5.26	-48.76
CC(CNC(=O)N1CCC(C2NC(=O)N(C)C2=O)CC1)C(=O)[O-]	REAL300013893246	0	44	-1.0	-59.57	348.36	3.39	-56.18
CCC(NC(=O)NCC(C)C(=O)[O-])C1=CC(C)=CC(OC)=C1	REAL300013893247	0	45	-1.0	-50.52	357.14	5.63	-44.89
COC(=O)CC1CC(NC(=O)NCC(C)C(=O)[O-])C1(C)C	REAL300013893248	0	44	-1.0	-56.48	350.83	5.33	-51.15
CC(CNC(=O)N(C)CC1=CN=C(N2C=CC=N2)S1)C(=O)[O-]	REAL300013893249	0	38	-1.0	-59.14	338.92	6.40	-52.74
CC(CNC(=O)N1CCC2=CC3=C(C=C2C1)CCCC3)C(=O)[O-]	REAL300013893250	0	46	-1.0	-50.64	353.13	9.50	-41.14
COCCOCCOCCOCCCNC(=O)NCC(C)C(=O)[O-]	REAL300013893251	0	53	-1.0	-55.47	436.56	2.13	-53.34
CC(CNC(=O)N(C)C(C)CCC1=CC=C(O)C=C1)C(=O)[O-]	REAL300013893252	0	45	-1.0	-52.67	360.77	6.34	-46.33
CCOC(=O)C12CC(CNC(=O)NCC(C)C(=O)[O-])(C1)OC21CCOCC1	REAL300013893253	0	54	-1.0	-52.35	420.26	4.08	-48.27
CCOC(=O)C12CC(CNC(=O)NCC(C)C(=O)[O-])(C1)OC21CCC1	REAL300013893254	0	50	-1.0	-50.91	400.06	5.36	-45.55
CC(CNC(=O)NCC1=CN2C=CC=C(Br)C2=N1)C(=O)[O-]	REAL300013893255	0	35	-1.0	-57.89	323.17	5.48	-52.41
CC(CNC(=O)N1CCC(N2N=CC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300013893256	0	45	-1.0	-55.99	359.83	7.90	-48.09
CC(CNC(=O)NCC1=CC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300013893257	0	35	-1.0	-49.26	327.11	5.81	-43.45
CC(CNC(=O)N(C)CC1=CC=C(F)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300013893258	0	38	-1.0	-50.35	334.65	7.85	-42.50
CC(C)C[C@H](CS(C)(=O)=O)NC(=O)NCC(C)C(=O)[O-]	REAL300013893259	0	43	-1.0	-67.88	345.16	3.24	-64.64
CC(CNC(=O)N1CCC2=CC(OCC(C)(C)C)=CC=C2C1)C(=O)[O-]	REAL300013893260	0	52	-1.0	-51.09	401.56	9.30	-41.79
CC(CNC(=O)NC1=CN(CC2=CC=C(F)C=C2)N=C1)C(=O)[O-]	REAL300013893261	0	39	-1.0	-57.51	337.97	5.98	-51.53
CC(CNC(=O)N(C)CC1=NN(C)C=C1Br)C(=O)[O-]	REAL300013893262	0	35	-1.0	-56.28	315.08	5.11	-51.17
CC(CNC(=O)NC1CCCC=C1Br)C(=O)[O-]	REAL300013893263	0	33	-1.0	-52.65	283.82	4.32	-48.33
CC(CNC(=O)N[C@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013893264	0	47	-1.0	-52.17	376.56	7.04	-45.13
CC(CNC(=O)N[C@@H]1CC2(CCCC2)OC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013893265	0	47	-1.0	-48.90	384.25	7.48	-41.42
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]1CCN(C)[C@H]1C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893266	1	44	-1.0	-50.97	360.35	5.05	-45.92
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893267	0	44	-1.0	-51.69	352.85	5.67	-46.02
CC(C)N1C(=O)C[C@H](NC(=O)NCC(C)C(=O)[O-])[C@H]1C1=CC=C(Cl)C(F)=C1	REAL300013893268	0	49	-1.0	-53.41	414.26	7.53	-45.88
C=CCOC(=O)N1CCCC(NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893269	0	44	-1.0	-60.63	358.97	4.27	-56.36
CCOC(=O)[C@H]1CC[C@H](NC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893270	0	44	-1.0	-53.94	352.84	5.68	-48.26
CC(CNC(=O)N1CCC2=CC=C(Br)C(Cl)=C2C1)C(=O)[O-]	REAL300013893271	0	36	-1.0	-50.00	324.24	7.95	-42.05
CC(CNC(=O)NCC1=NOC(C2=CC=C3OCCOC3=C2)=C1)C(=O)[O-]	REAL300013893272	0	44	-1.0	-54.11	373.43	4.63	-49.48
CC(CNC(=O)N(C)CC1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013893273	0	42	-1.0	-59.05	351.86	8.07	-50.98
CC(CNC(=O)N(C)CC1=NC2=C(CCCC2)N1C)C(=O)[O-]	REAL300013893274	0	45	-1.0	-50.11	349.18	7.45	-42.66
CCOC(=O)C1(F)CN(C(=O)NCC(C)C(=O)[O-])CC1(C)C(F)(F)F	REAL300013893275	0	44	-1.0	-48.56	363.37	6.77	-41.79
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
CC(CNC(=O)N[C@H]1CCCC[C@H]1C1=CC=NN1C)C(=O)[O-]	REAL300013893277	0	45	-1.0	-54.83	346.62	6.37	-48.46
CC(CNC(=O)N[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C1=CC=CC=C1)C(=O)[O-]	REAL300013893278	0	44	-1.0	-51.67	345.14	8.02	-43.65
CC(CNC(=O)N[C@@H]1CC2(CCC2)OC2=CC=C(F)C=C21)C(=O)[O-]	REAL300013893279	0	44	-1.0	-53.33	348.66	6.50	-46.83
C=CCN(CC1=CC=C(Cl)C=C1)C(=O)NCC(C)C(=O)[O-]	REAL300013893280	0	39	-1.0	-50.81	342.05	8.86	-41.95
CC(CNC(=O)NCC1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300013893281	0	32	-1.0	-49.03	305.11	5.32	-43.71
CC(CNC(=O)NCC1(C2=CC=CC=C2)CC1(F)F)C(=O)[O-]	REAL300013893282	0	39	-1.0	-51.03	336.62	6.59	-44.44
COC1=CC=C(CCNC(=O)NCC(C)C(=O)[O-])C2=CC=CC=C12	REAL300013893283	0	45	-1.0	-54.73	368.00	6.70	-48.03
CC(CNC(=O)NCC1CC(C2=CC=C(Cl)C=C2)C1)C(=O)[O-]	REAL300013893284	0	42	-1.0	-51.24	356.63	7.46	-43.78
CC(CNC(=O)N1CCC(S(=O)(=O)C2CCCCC2)CC1)C(=O)[O-]	REAL300013893285	0	51	-1.0	-60.25	390.87	5.53	-54.72
COC1=CC2=C(C=C1CNC(=O)NCC(C)C(=O)[O-])OCO2	REAL300013893286	0	39	-1.0	-52.61	329.34	2.40	-50.21
CC1=CC(CN(C)C(=O)NCC(C)C(=O)[O-])=CC=C1Br	REAL300013893287	0	38	-1.0	-52.67	330.76	8.00	-44.67
C=CCN(CC1=CC=CC(OC)=C1)C(=O)NCC(C)C(=O)[O-]	REAL300013893288	0	43	-1.0	-51.79	351.15	7.49	-44.30
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
CC1=CC(Cl)=CC2=C1CN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893290	0	39	-1.0	-49.67	323.60	8.00	-41.67
CCC(NC(=O)NCC(C)C(=O)[O-])C(C)C1=CC=CC(Br)=C1	REAL300013893291	0	44	-1.0	-50.15	365.31	7.50	-42.65
CC(CNC(=O)N1CCC(OC2=CC=C(Cl)C=C2)CC1)C(=O)[O-]	REAL300013893292	0	43	-1.0	-51.91	354.99	7.79	-44.12
CC(CNC(=O)NCCCC(F)(F)C(F)(F)F)C(=O)[O-]	REAL300013893293	0	34	-1.0	-50.11	308.54	4.25	-45.86
CCOC(=O)[C@@H]1CCC[C@H](NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893294	0	44	-1.0	-52.04	353.73	5.69	-46.35
CC(CNC(=O)N1CCN(S(C)(=O)=O)C(C)(C)C1)C(=O)[O-]	REAL300013893295	0	43	-1.0	-54.83	334.36	2.71	-52.12
CC(CNC(=O)N1CCC2=CC=C(Cl)C(Br)=C2C1)C(=O)[O-]	REAL300013893296	0	36	-1.0	-50.06	323.72	7.92	-42.14
CC(CNC(=O)NCC1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300013893297	0	38	-1.0	-54.36	316.16	6.29	-48.07
CC(CNC(=O)N[C@@H](C)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300013893298	0	35	-1.0	-49.61	308.02	5.52	-44.09
CC(CNC(=O)NCCCCN1C(=O)OC2=CC=CC=C21)C(=O)[O-]	REAL300013893299	0	44	-1.0	-60.68	372.45	6.27	-54.41
CC(CNC(=O)N[C@H](C)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300013893300	0	35	-1.0	-49.60	308.08	5.53	-44.07
CC(CNC(=O)N(C)CC1=NC=CN1CC(F)F)C(=O)[O-]	REAL300013893301	0	38	-1.0	-62.24	321.99	6.14	-56.10
CC(CNC(=O)N1CCC2(CC1)CC1=CC=CC=C1NC2=O)C(=O)[O-]	REAL300013893302	0	47	-1.0	-53.17	359.31	6.38	-46.79
CC(CNC(=O)N1CCC(S(=O)(=O)NCC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893303	0	50	-1.0	-61.35	409.50	4.87	-56.48
CC(CNC(=O)NCCC1=CC=C(Br)C(F)=C1)C(=O)[O-]	REAL300013893304	0	35	-1.0	-53.13	323.37	5.87	-47.26
CC1=CC(CC2(NC(=O)NCC(C)C(=O)[O-])CC2)=CC=C1F	REAL300013893305	0	42	-1.0	-51.63	353.77	7.42	-44.21
CC(CNC(=O)N1CCC2CC(C3=CC=C(F)C=C3)C2C1)C(=O)[O-]	REAL300013893306	0	46	-1.0	-53.37	354.43	9.21	-44.16
CC(CNC(=O)NCC1=CSC=C1Br)C(=O)[O-]	REAL300013893307	0	29	-1.0	-49.45	283.57	3.87	-45.58
CC(C)C1=CC=C2OCC[C@@H](NC(=O)NCC(C)C(=O)[O-])C2=C1	REAL300013893308	0	46	-1.0	-49.08	364.10	6.54	-42.54
CC(CNC(=O)N1CC(CO)C2(C1)CCOCC2)C(=O)[O-]	REAL300013893309	0	44	-1.0	-53.06	330.64	1.38	-51.68
CC(CNC(=O)N1CCN(S(C)(=O)=O)CC1C)C(=O)[O-]	REAL300013893310	0	40	-1.0	-55.54	321.58	1.93	-53.61
CC(C)C1=CC=C2OCC[C@H](NC(=O)NCC(C)C(=O)[O-])C2=C1	REAL300013893311	0	46	-1.0	-49.08	364.11	6.54	-42.54
COC(=O)[C@@H]1CN(C(=O)NCC(C)C(=O)[O-])C[C@H]1CC1=CC=CC=C1	REAL300013893312	0	48	-1.0	-54.26	392.86	8.78	-45.48
CC1=NC(C2=CC=C(CNC(=O)NCC(C)C(=O)[O-])C=C2)=NO1	REAL300013893313	0	40	-1.0	-53.99	347.16	3.75	-50.24
CC(CNC(=O)N1CCC(C(C)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893314	0	45	-1.0	-51.02	356.33	8.62	-42.40
CC1=CC(F)=CC=C1CC1(NC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893315	0	42	-1.0	-49.81	335.23	6.59	-43.22
CC(CNC(=O)N1CCN(C)C(=O)C1CC1=CC=CC=C1)C(=O)[O-]	REAL300013893316	0	46	-1.0	-51.35	365.87	7.31	-44.04
C=CCCC1(C(=O)OC)CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893317	0	48	-1.0	-52.73	367.08	7.71	-45.02
CC(CNC(=O)N1CCC(S(=O)(=O)NCC2CC2)C1)C(=O)[O-]	REAL300013893318	0	44	-1.0	-56.00	368.40	2.48	-53.52
CC(CNC(=O)NCC1(C)CCS(=O)(=O)CC1)C(=O)[O-]	REAL300013893319	0	41	-1.0	-58.70	324.12	1.35	-57.35
CCOC(=O)N1C[C@H](CO)[C@H](NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893320	0	44	-1.0	-53.29	360.65	0.52	-52.77
CC(CNC(=O)NCC1=NC2=C(C=NN2C)C(=O)N1)C(=O)[O-]	REAL300013893321	0	37	-1.0	-53.90	322.06	1.83	-52.07
CC(CNC(=O)NCCOC1CCS(=O)(=O)C1)C(=O)[O-]	REAL300013893322	0	39	-1.0	-59.80	335.54	-0.44	-60.24
CC(CNC(=O)N1CCC2=CC(Cl)=CC=C2C1C)C(=O)[O-]	REAL300013893323	0	39	-1.0	-49.40	325.30	8.20	-41.20
CC(CNC(=O)N[C@H](C)C1=CC=C(C(C)(C)C)C=C1)C(=O)[O-]	REAL300013893324	0	47	-1.0	-49.68	367.69	7.60	-42.08
CC(CNC(=O)N[C@H](C)C1=COC2=C(F)C=CC=C12)C(=O)[O-]	REAL300013893325	0	38	-1.0	-53.39	326.91	5.75	-47.64
CC(CNC(=O)NC(C1=CC=CC(Cl)=C1)C1CC1C1=CC=CC=C1)C(=O)[O-]	REAL300013893326	0	49	-1.0	-51.77	420.76	11.19	-40.58
CC(CNC(=O)N1CCC(C2=NC(C(F)(F)F)=CN2)CC1)C(=O)[O-]	REAL300013893327	0	42	-1.0	-53.79	350.66	6.04	-47.75
CC(CNC(=O)N1CCC(C2=NC=C(C(F)(F)F)N2)CC1)C(=O)[O-]	REAL300013893327	1	42	-1.0	-51.70	350.74	6.00	-45.70
CC(CNC(=O)N[C@@H](C)C1=COC2=C(F)C=CC=C12)C(=O)[O-]	REAL300013893328	0	38	-1.0	-53.37	326.77	5.77	-47.60
CC(CNC(=O)N1CCC2(CCC3=CC=CC=C32)C1)C(=O)[O-]	REAL300013893329	0	43	-1.0	-53.02	338.50	8.36	-44.66
COC(=O)C1=CC=CC(C2=CC=CC=C2CNC(=O)NCC(C)C(=O)[O-])=C1	REAL300013893330	0	48	-1.0	-52.06	404.56	8.51	-43.55
COC1=CC=C(CNC(=O)NCC(C)C(=O)[O-])C2=CC=CC=C12	REAL300013893331	0	42	-1.0	-50.95	345.17	5.85	-45.10
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
CCOC(=O)C1=CC=C2CC(NC(=O)NCC(C)C(=O)[O-])CC2=C1	REAL300013893333	0	45	-1.0	-52.86	374.52	7.33	-45.53
CC(CNC(=O)N1C2CCCC1CC1(C2)NC(=O)NC1=O)C(=O)[O-]	REAL300013893334	0	45	-1.0	-52.76	337.53	1.69	-51.07
CC(CNC(=O)NC(C1=NN(C)C=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300013893335	0	42	-1.0	-56.50	354.06	6.31	-50.19
CC(CNC(=O)NCC1=CC=NN1C1CC1(F)F)C(=O)[O-]	REAL300013893336	0	36	-1.0	-51.86	319.37	3.96	-47.90
COC1=CC(Br)=CC=C1CNC(=O)NCC(C)C(=O)[O-]	REAL300013893337	0	36	-1.0	-50.42	324.59	4.38	-46.04
CC(CNC(=O)NCCN(CC(F)(F)F)C1CC1)C(=O)[O-]	REAL300013893338	0	40	-1.0	-52.97	331.10	2.95	-50.02
CC(CNC(=O)NC1C(C(F)(F)F)C1C(F)(F)F)C(=O)[O-]	REAL300013893339	0	32	-1.0	-47.81	298.53	4.64	-43.17
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=CSC=C1)N1CCCC1)C(=O)[O-]	REAL300013893340	1	44	-1.0	-49.79	361.15	4.21	-45.58
CC(CNC(=O)NCC(C1=CC=CC=C1)C(C)(F)F)C(=O)[O-]	REAL300013893341	0	41	-1.0	-53.03	337.86	6.71	-46.32
CC1=NN(C2=CC=CC=C2)N=C1CNC(=O)NCC(C)C(=O)[O-]	REAL300013893342	0	41	-1.0	-52.90	349.77	4.73	-48.17
CC(CNC(=O)N(C)CC1=C(Br)SC=C1)C(=O)[O-]	REAL300013893343	0	32	-1.0	-48.09	294.27	6.15	-41.94
CC(CNC(=O)NCC1C(F)(F)C12CCOCC2)C(=O)[O-]	REAL300013893344	0	40	-1.0	-51.71	328.74	3.63	-48.08
CC(CNC(=O)NCC1CCC2(CCC(C)(C)CC2)O1)C(=O)[O-]	REAL300013893345	0	52	-1.0	-50.92	386.99	5.99	-44.93
CC(CNC(=O)N1CCCC1C1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300013893346	0	39	-1.0	-52.50	344.10	8.73	-43.77
CC(CNC(=O)NCC1=NOC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300013893347	0	37	-1.0	-49.97	342.64	3.50	-46.47
CC(CNC(=O)NC(CC1=CC=CC=C1)CC1=CC=CN=C1)C(=O)[O-]	REAL300013893348	0	47	-1.0	-57.36	382.08	7.58	-49.78
CC(CNC(=O)NCC1=CC=C(CC(C)(C)C(=O)[O-])C=C1)C(=O)[O-]	REAL300013893349	0	46	-2.0	-97.31	378.61	7.36	-89.95
CCOC(=O)CC1=CC=C(CNC(=O)NCC(C)C(=O)[O-])C=C1	REAL300013893350	0	44	-1.0	-54.36	373.67	6.79	-47.57
CC(CNC(=O)N(C)CC1=CC=C(CN2C=CN=C2)C=C1)C(=O)[O-]	REAL300013893351	0	45	-1.0	-58.71	374.81	10.09	-48.62
CC(CNC(=O)N1CCC(OC2=CC=C(Br)C=C2)CC1)C(=O)[O-]	REAL300013893352	0	43	-1.0	-51.82	359.55	7.89	-43.93
CC(CNC(=O)N1CCN(C2CCOCC2)C(=O)C1)C(=O)[O-]	REAL300013893353	0	44	-1.0	-53.51	336.51	3.88	-49.63
COC(=O)CCC1=CC=CC=C1CNC(=O)NCC(C)C(=O)[O-]	REAL300013893354	0	44	-1.0	-53.89	365.36	6.68	-47.21
CC(CNC(=O)N1CCC(N2C(=O)CCC2=O)CC1)C(=O)[O-]	REAL300013893355	0	42	-1.0	-59.01	332.02	5.04	-53.97
COCCC1(C(=O)OC)CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893356	0	48	-1.0	-53.23	365.64	5.42	-47.81
CC(CNC(=O)NC1CCCN(C2=CC=C(F)C=C2F)C1=O)C(=O)[O-]	REAL300013893357	0	43	-1.0	-64.09	364.27	5.90	-58.19
CC(CNC(=O)N1CCCNC(=O)C1C1=CC=CC=C1)C(=O)[O-]	REAL300013893358	0	43	-1.0	-54.25	329.11	5.03	-49.22
CC(CNC(=O)N1CCN(C2=C3C=CSC3=CC=C2)CC1)C(=O)[O-]	REAL300013893359	0	44	-1.0	-51.60	356.31	7.16	-44.44
CC(CNC(=O)NC(C1=COC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300013893360	0	39	-1.0	-53.34	332.60	6.33	-47.01
COCCOCCOCC(O)CNC(=O)NCC(C)C(=O)[O-]	REAL300013893361	0	47	-1.0	-54.50	391.70	-1.14	-55.64
CC(CNC(=O)NCC(C)(C)OCC(F)(F)F)C(=O)[O-]	REAL300013893362	0	38	-1.0	-52.41	321.11	3.21	-49.20
CC(CNC(=O)N1CCOC2(COC(C)(C)C2)C1)C(=O)[O-]	REAL300013893363	0	44	-1.0	-49.58	334.94	3.75	-45.83
COC(=O)C[C@@H]1C[C@H](NC(=O)NCC(C)C(=O)[O-])C1(C)C	REAL300013893364	0	44	-1.0	-56.79	351.69	5.36	-51.43
CC(CNC(=O)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1)C(=O)[O-]	REAL300013893365	0	41	-1.0	-59.11	332.14	1.89	-57.22
C=CCN(CC1=CC=C(Br)C=C1)C(=O)NCC(C)C(=O)[O-]	REAL300013893366	0	39	-1.0	-50.73	346.62	8.96	-41.77
CC(CNC(=O)N1CCN2C(=NN=C2C(F)(F)Cl)C1)C(=O)[O-]	REAL300013893367	0	35	-1.0	-50.93	313.44	5.93	-45.00
CC(C)CC(=O)N1CCCC(NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893368	0	48	-1.0	-57.36	371.09	5.11	-52.25
CC(CNC(=O)NC1CC2CCC(C1)N2S(C)(=O)=O)C(=O)[O-]	REAL300013893369	0	44	-1.0	-57.71	354.15	1.31	-56.40
CC(CNC(=O)N1CCC2(COC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300013893370	0	44	-1.0	-51.40	340.45	7.14	-44.26
CC(CNC(=O)N1CCCC1C1=CC(F)=CC(F)=C1)C(=O)[O-]	REAL300013893371	0	39	-1.0	-52.32	328.53	8.17	-44.15
COC1=CC=C(C)C(C2CCCN2C(=O)NCC(C)C(=O)[O-])=C1	REAL300013893372	0	46	-1.0	-57.84	360.49	7.64	-50.20
CC(CNC(=O)NCCC1=CC=NC=C1Br)C(=O)[O-]	REAL300013893373	0	34	-1.0	-53.08	307.92	3.88	-49.20
CC(CNC(=O)N1CCC(S(=O)(=O)C2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893374	0	45	-1.0	-58.74	374.29	5.47	-53.27
COC1=CC(C2CN(C(=O)NCC(C)C(=O)[O-])CCO2)=CC=C1F	REAL300013893375	0	44	-1.0	-51.44	358.80	5.61	-45.83
CC1=CC(Br)=CC(C2CCCN2C(=O)NCC(C)C(=O)[O-])=C1	REAL300013893376	0	42	-1.0	-53.28	358.47	9.30	-43.98
CC(CNC(=O)NCC1=CC=C(C2=CN(C)N=C2)C=C1)C(=O)[O-]	REAL300013893377	0	42	-1.0	-54.12	354.11	5.72	-48.40
CC(CNC(=O)NCC1(O)CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300013893378	0	43	-1.0	-51.54	341.87	4.05	-47.49
CC(CNC(=O)NC(C1=CC=CC=C1)C1CC1C1=CC=CC=C1)C(=O)[O-]	REAL300013893379	0	49	-1.0	-53.93	396.94	10.29	-43.64
CC(CNC(=O)NCCCC1=CC=NC2=CC=CC=C12)C(=O)[O-]	REAL300013893380	0	43	-1.0	-53.74	354.92	6.21	-47.53
CC(CNC(=O)N[C@@H]1C[C@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300013893381	0	39	-1.0	-52.14	342.02	6.89	-45.25
CC(CNC(=O)NC[C@@]1(CO)C[C@@H](OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893382	0	50	-1.0	-55.96	407.29	3.79	-52.17
CC1=NN(CCNC(=O)NCC(C)C(=O)[O-])C(C)=C1I	REAL300013893383	0	38	-1.0	-54.28	343.75	4.46	-49.82
COCCOC1=CC=NC(CNC(=O)NCC(C)C(=O)[O-])=C1	REAL300013893384	0	42	-1.0	-54.39	355.06	2.08	-52.31
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)NCC(C1=CC=C(F)C=C1)N1CCN(C)CC1)C(=O)[O-]	REAL300013893385	1	52	-1.0	-51.16	397.71	4.12	-47.04
CC(CNC(=O)NCCCCCC(=O)NC1=CC=CC=C1)C(=O)[O-]	REAL300013893386	0	48	-1.0	-57.10	394.64	5.79	-51.31
CC(CNC(=O)NCC1=CN=C(C2=CC=CC=C2)C=N1)C(=O)[O-]	REAL300013893387	0	40	-1.0	-52.05	340.68	4.32	-47.73
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)NC1CCCC1C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893389	0	42	-1.0	-53.08	350.82	8.43	-44.65
CC(CNC(=O)NCC1CCC2C(CC1)C2(F)F)C(=O)[O-]	REAL300013893390	0	42	-1.0	-51.55	330.06	5.97	-45.58
CC(CNC(=O)NCC1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300013893391	0	42	-1.0	-51.50	354.94	5.53	-45.97
CC(CNC(=O)NCC1CN(C2=CC=CC=C2)C(=O)O1)C(=O)[O-]	REAL300013893392	0	41	-1.0	-59.45	343.09	4.55	-54.90
CC(CNC(=O)NCCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013893393	0	41	-1.0	-57.32	353.50	3.97	-53.35
COC(=O)C1=CC=CC=C1[C@H]1C[C@H](NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893394	0	45	-1.0	-53.05	367.45	6.87	-46.18
CC(CNC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013893395	0	38	-1.0	-55.43	331.16	3.19	-52.24
CC(CNC(=O)N(CCC1=CC=CC=C1)CCC1=CC=NC=C1)C(=O)[O-]	REAL300013893396	0	50	-1.0	-54.61	408.05	10.47	-44.14
CC(CNC(=O)N[C@@H](C)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893397	0	35	-1.0	-49.47	313.66	5.91	-43.56
CC(CNC(=O)NCC1=NNC(=O)C2=CC=CC=C21)C(=O)[O-]	REAL300013893398	0	37	-1.0	-53.08	317.17	2.26	-50.82
CC(CNC(=O)NCCCC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013893399	0	38	-1.0	-55.43	331.16	3.19	-52.24
CC(CNC(=O)NCC1=CC=C(Cl)C(F)=C1F)C(=O)[O-]	REAL300013893400	0	32	-1.0	-51.93	303.00	5.00	-46.93
COC1=CC=C([C@@H](C)NC(=O)NCC(C)C(=O)[O-])C=C1OC	REAL300013893401	0	43	-1.0	-53.26	351.10	4.48	-48.78
CC(CNC(=O)NCCOC1=CNN=C1C(F)(F)F)C(=O)[O-]	REAL300013893402	0	36	-1.0	-57.68	326.48	1.51	-56.17
CC(CNC(=O)NCC1(O)C2CC3CC(C2)CC1C3)C(=O)[O-]	REAL300013893403	0	47	-1.0	-50.43	336.83	3.39	-47.04
CC(CNC(=O)N1CCCCCC(S(C)(=O)=O)C1)C(=O)[O-]	REAL300013893404	0	44	-1.0	-57.62	331.74	3.81	-53.81
CC(CNC(=O)N1CCCCCCCNS(=O)(=O)CC1)C(=O)[O-]	REAL300013893405	0	49	-1.0	-54.61	370.25	3.47	-51.14
CC(CNC(=O)NC(C)C1=CC(F)=C(F)C(F)=C1)C(=O)[O-]	REAL300013893406	0	35	-1.0	-50.28	311.34	5.47	-44.81
CC(CNC(=O)N1CCCC1C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300013893407	0	39	-1.0	-53.38	333.73	8.28	-45.10
CC(CNC(=O)N1CCCC1C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300013893408	0	39	-1.0	-53.60	325.10	7.90	-45.70
COC(=O)C1CCCC(NC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893409	0	44	-1.0	-52.21	340.55	5.12	-47.09
CC(CNC(=O)NCCCN1C=NC2=C1CCCC2)C(=O)[O-]	REAL300013893410	0	45	-1.0	-54.34	361.24	7.06	-47.28
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)NCCC1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL300013893411	0	35	-1.0	-54.43	318.00	5.74	-48.69
CC(CNC(=O)NCC1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300013893412	0	32	-1.0	-49.26	300.99	5.05	-44.21
CC(CNC(=O)N1CCOC(C2=NOC(C3=CC=CC=C3)=N2)C1)C(=O)[O-]	REAL300013893413	0	45	-1.0	-52.19	375.20	4.62	-47.57
CC(C)CCC1=NC=C2CN(C(=O)NCC(C)C(=O)[O-])CCC2=N1	REAL300013893414	0	49	-1.0	-52.14	384.27	7.60	-44.54
CC(CNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)C(=O)[O-]	REAL300013893415	0	40	-1.0	-56.58	325.56	0.76	-55.82
CC(CNC(=O)NC1COC2=CC=CC=C2NC1=O)C(=O)[O-]	REAL300013893416	0	38	-1.0	-56.54	319.85	1.80	-54.74
CC(CNC(=O)NCC1(C2=CC=CC=C2)CCOC1)C(=O)[O-]	REAL300013893417	0	43	-1.0	-50.91	338.12	5.48	-45.43
CC(CNC(=O)N[C@@H]1C[C@H]1C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300013893418	0	36	-1.0	-51.05	335.93	6.87	-44.18
COC1=CC=C2CCC(NC(=O)NCC(C)C(=O)[O-])CC2=C1	REAL300013893419	0	43	-1.0	-55.08	345.69	5.58	-49.50
CC1=NC=CN1C1=CC=C(CNC(=O)NCC(C)C(=O)[O-])C=C1	REAL300013893420	0	42	-1.0	-52.89	354.69	6.90	-45.99
CC(CNC(=O)N1CCC2=C(Br)C=C(F)C=C2C1)C(=O)[O-]	REAL300013893421	0	36	-1.0	-49.87	314.90	7.59	-42.28
COC(=O)[C@H]1C[C@@H](C(C)(C)C)CN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893422	0	50	-1.0	-50.12	375.52	7.43	-42.69
CC(CNC(=O)NC1CCC2=NC(C(F)(F)F)=CN2C1)C(=O)[O-]	REAL300013893423	0	39	-1.0	-54.45	337.07	5.02	-49.43
CC(CNC(=O)NCC1=CC=CC=C1OCC1CCCCC1)C(=O)[O-]	REAL300013893424	0	52	-1.0	-51.84	407.51	8.06	-43.78
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
COC1=CC=C([C@H]2C[C@@H](NC(=O)NCC(C)C(=O)[O-])C2)C=C1	REAL300013893426	0	43	-1.0	-51.94	347.34	5.63	-46.31
COC1=CC=C(F)C=C1CC1(NC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893427	0	43	-1.0	-55.45	356.83	5.94	-49.51
CC(CNC(=O)N(C)CC1=NC2=C(C=NN2C)C(=O)N1)C(=O)[O-]	REAL300013893428	0	40	-1.0	-59.65	341.47	4.43	-55.22
CC(CNC(=O)N1CC23CCCCC2(C1)C(=O)NC3=O)C(=O)[O-]	REAL300013893429	0	43	-1.0	-55.98	335.34	2.67	-53.31
CC(CC1=CC=C(F)C=C1F)NC(=O)NCC(C)C(=O)[O-]	REAL300013893430	0	38	-1.0	-52.15	323.66	6.50	-45.65
COC1COC2=CC=CC=C2C1NC(=O)NCC(C)C(=O)[O-]	REAL300013893431	0	41	-1.0	-51.23	330.60	3.55	-47.68
COC(=O)CCC1=CC=C2CN(C(=O)NCC(C)C(=O)[O-])CCC2=C1	REAL300013893432	0	48	-1.0	-53.72	388.97	9.24	-44.48
CC(CNC(=O)N1CCOC(C)(C(F)(F)F)CC1)C(=O)[O-]	REAL300013893433	0	39	-1.0	-52.99	309.60	4.93	-48.06
CC(CNC(=O)NC1COC2=CC=C(Br)C=C2C1)C(=O)[O-]	REAL300013893434	0	37	-1.0	-51.77	328.39	5.05	-46.72
CC(CNC(=O)NCCC1=NC2=C(CCCCC2)S1)C(=O)[O-]	REAL300013893435	0	44	-1.0	-54.24	362.25	5.48	-48.76
CC(CNC(=O)NC(C)C1=NC(C2=CC=CS2)=NN1)C(=O)[O-]	REAL300013893436	0	38	-1.0	-50.91	341.19	4.27	-46.64
CCOC(=O)C1CNC(=O)CC12CCN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893437	0	52	-1.0	-58.65	379.98	4.22	-54.43
CC(CNC(=O)N1CCC(C(C#N)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893438	0	46	-1.0	-53.33	368.05	9.09	-44.24
CC(CNC(=O)NCCOC1CCS(=O)(=O)C1)C(=O)[O-]	REAL300013893439	0	39	-1.0	-59.80	335.54	-0.44	-60.24
CC(CNC(=O)N1CCC2=CC(OCC3=CC=C(F)C=C3)=CC=C2C1)C(=O)[O-]	REAL300013893440	0	50	-1.0	-52.99	407.45	10.31	-42.68
CC1=CC=CC(N2CCCC(NC(=O)NCC(C)C(=O)[O-])C2)=C1	REAL300013893441	0	47	-1.0	-51.95	366.93	5.70	-46.25
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)N1CCC(F)(C(F)(F)F)CC1)C(=O)[O-]	REAL300013893443	0	35	-1.0	-49.32	294.84	5.80	-43.52
CC(CNC(=O)N1CCC(F)(F)C(C(F)(F)F)C1)C(=O)[O-]	REAL300013893444	0	35	-1.0	-49.95	297.65	5.79	-44.16
CC(CNC(=O)N[C@@H]1C[C@H]1C1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300013893445	0	40	-1.0	-52.07	348.46	5.65	-46.42
CC(CNC(=O)NC(CC1CCCC1)CC1CCCC1)C(=O)[O-]	REAL300013893446	0	54	-1.0	-50.31	388.51	9.32	-40.99
CC(CNC(=O)NCC1=CC=C(Br)C=C1C(F)(F)F)C(=O)[O-]	REAL300013893447	0	35	-1.0	-49.99	325.50	6.46	-43.53
CC(CNC(=O)N1CCN(CCOCCO)CC1)C(=O)[O-]	REAL300013893448	0	45	-1.0	-53.34	352.82	0.05	-53.29
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
CC(CNC(=O)N1CCN(CC2=CC=CC=C2)C(C2CCC2)C1)C(=O)[O-]	REAL300013893449	1	54	-1.0	-50.17	405.82	8.19	-41.98
CC(CNC(=O)N[C@@H](C)C1=CC=CC2=CN=CC=C21)C(=O)[O-]	REAL300013893450	0	40	-1.0	-53.33	328.26	5.66	-47.67
CC(CNC(=O)NCCC1C2CC3CC(C2)CC1C3)C(=O)[O-]	REAL300013893451	0	49	-1.0	-49.69	350.21	6.84	-42.85
CC(C)C1=CC=C(C(=O)C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893452	0	53	-1.0	-57.53	410.81	10.11	-47.42
CC(CNC(=O)N1CCC(C)(C2=CC=C(Cl)C=C2)C1)C(=O)[O-]	REAL300013893453	0	42	-1.0	-52.38	347.50	8.22	-44.16
CC(CNC(=O)N1CCC2=CC(OCC3=CC=CC(F)=C3)=CC=C2C1)C(=O)[O-]	REAL300013893454	0	50	-1.0	-53.91	407.45	10.31	-43.60
CC(CNC(=O)N1CCN(C2=CC=CC(Cl)=C2Cl)CC1)C(=O)[O-]	REAL300013893455	0	41	-1.0	-51.62	349.37	6.87	-44.75
CC(CNC(=O)NC1CCCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300013893456	0	40	-1.0	-49.36	338.50	6.62	-42.74
CC(CNC(=O)N1CCOCC2(COCCN2C)C1)C(=O)[O-]	REAL300013893457	0	46	-1.0	-47.94	319.88	1.84	-46.10
CC1=CC=C(C2CN(C(=O)NCC(C)C(=O)[O-])CCO2)S1	REAL300013893458	0	40	-1.0	-50.99	335.82	6.11	-44.88
CC(CNC(=O)N(C)CCC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300013893459	0	38	-1.0	-49.46	325.85	7.68	-41.78
CC(CNC(=O)NCC1=CC=CC=C1COC1CCCCC1)C(=O)[O-]	REAL300013893460	0	52	-1.0	-49.23	408.36	7.92	-41.31
CC(CNC(=O)N1CCN(S(C)(=O)=O)C(C)C1)C(=O)[O-]	REAL300013893461	0	40	-1.0	-56.36	324.83	2.16	-54.20
CC(CNC(=O)N(C)CC1=NC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300013893462	0	34	-1.0	-52.05	314.21	5.76	-46.29
CC(CNC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)C1)C(=O)[O-]	REAL300013893463	0	34	-2.0	-95.14	300.07	5.21	-89.93
CC(CNC(=O)N1CCCC(C2=CC=C(O)C=C2)C1)C(=O)[O-]	REAL300013893464	0	43	-1.0	-51.89	340.07	5.43	-46.46
CC(C)CC(CNC(=O)NCC(C)C(=O)[O-])CC1=CC=CC=C1	REAL300013893465	0	50	-1.0	-49.70	384.37	8.28	-41.42
CC(CNC(=O)NCC1=CC=C(I)C=C1)C(=O)[O-]	REAL300013893466	0	32	-1.0	-48.72	302.64	5.52	-43.20
CC(CNC(=O)N1CCCC(C(O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893467	0	46	-1.0	-52.75	352.67	6.08	-46.67
CC1=CC=C([C@]23C[C@H]2CN(C(=O)NCC(C)C(=O)[O-])C3)C=C1	REAL300013893468	0	43	-1.0	-53.02	345.90	8.75	-44.27
CC(CNC(=O)N1CCC[C@H](NC(=O)CC(F)(F)F)C1)C(=O)[O-]	REAL300013893469	0	42	-1.0	-67.05	349.55	4.43	-62.62
CC(CNC(=O)NCC(C)C(=O)[O-])SCC1=CC=CC=C1	REAL300013893470	0	42	-1.0	-51.32	357.17	7.25	-44.07
CC(CNC(=O)N1CCC(C2=CC=C(F)C=C2F)CC1)C(=O)[O-]	REAL300013893471	0	42	-1.0	-50.41	340.75	8.40	-42.01
CC(CNC(=O)N1CC(C2CCCCC2)CCC1C)C(=O)[O-]	REAL300013893472	0	51	-1.0	-49.50	364.19	8.99	-40.51
CC(CNC(=O)NCCOC1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300013893473	0	36	-1.0	-52.83	330.95	4.81	-48.02
CC(CNC(=O)NC(C)C1=NC=C(Br)C=N1)C(=O)[O-]	REAL300013893474	0	33	-1.0	-49.43	304.87	3.13	-46.30
CC(CNC(=O)N1CCC(C(=O)N2CCC(F)(F)CC2)CC1)C(=O)[O-]	REAL300013893475	0	49	-1.0	-58.24	377.96	6.93	-51.31
CC(CNC(=O)NCC1=CC=CC(C2=CSC=C2)=C1)C(=O)[O-]	REAL300013893476	0	39	-1.0	-50.44	339.56	6.83	-43.61
CC(CNC(=O)N1CCC2(CC1)OC(=O)NC1=CC=CC=C12)C(=O)[O-]	REAL300013893477	0	45	-1.0	-54.76	355.07	5.51	-49.25
CC(CNC(=O)N1CC2CS(=O)(=O)CC2(C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893478	0	46	-1.0	-66.01	363.66	5.38	-60.63
CC(CNC(=O)NCCC1=CC=C2CCOCC2=C1)C(=O)[O-]	REAL300013893479	0	43	-1.0	-53.48	350.07	5.29	-48.19
COC(=O)C(C)(C)C1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893480	0	47	-1.0	-57.44	352.31	6.85	-50.59
COC(=O)C1CCCC1C1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893481	0	51	-1.0	-57.44	384.56	8.40	-49.04
CC(CNC(=O)N1CCC(N2C(=O)CCCC2=O)CC1)C(=O)[O-]	REAL300013893482	0	45	-1.0	-58.41	345.21	5.67	-52.74
CC(CNC(=O)N1CCN(CC(=O)NC2=CC=CC=N2)CC1)C(=O)[O-]	REAL300013893483	0	47	-1.0	-65.42	371.38	3.99	-61.43
CC(CNC(=O)NCC1=CC(C(F)(F)F)=CC=N1)C(=O)[O-]	REAL300013893484	0	34	-1.0	-50.83	309.13	3.58	-47.25
CC(CNC(=O)NCC1=CC(C2=CC=C(Cl)C=C2)=NO1)C(=O)[O-]	REAL300013893485	0	38	-1.0	-50.45	346.55	6.09	-44.36
CC(CNC(=O)NCC1=NN=NN1C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893486	0	37	-1.0	-49.04	324.45	4.33	-44.71
CC(CNC(=O)N1CCP(=O)(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893487	0	42	-1.0	-54.48	347.50	6.42	-48.06
COC(=O)CC1CCC2CN(C(=O)NCC(C)C(=O)[O-])CCC2C1	REAL300013893488	0	51	-1.0	-54.94	386.71	8.46	-46.48
CC(CNC(=O)N1CCN2C(=NN=C2C2=CC=CS2)C1)C(=O)[O-]	REAL300013893489	0	39	-1.0	-53.85	332.49	7.19	-46.66
CC1=C(CNC(=O)NCC(C)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300013893490	0	35	-1.0	-51.88	314.68	4.14	-47.74
CC(CNC(=O)N1CCCC(NS(=O)(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893491	0	47	-1.0	-56.64	383.99	3.98	-52.66
COC(=O)C1(C2=CCN(C(=O)NCC(C)C(=O)[O-])CC2)CCC1	REAL300013893492	0	46	-1.0	-53.43	362.52	7.79	-45.64
COC(=O)C1(C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)CCC1	REAL300013893493	0	48	-1.0	-57.14	360.01	7.55	-49.59
CC(CNC(=O)NCC1=CC(C2=CC=CC=C2)=NS1)C(=O)[O-]	REAL300013893494	0	38	-1.0	-50.73	337.37	5.79	-44.94
CC(CNC(=O)NCCCCCC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893495	0	44	-1.0	-51.15	382.15	8.16	-42.99
COC(=O)C(C)(C)C1=CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893496	0	45	-1.0	-57.56	350.23	7.00	-50.56
CC(CNC(=O)NCCN1C=CC2=C(Br)C=CC=C21)C(=O)[O-]	REAL300013893497	0	39	-1.0	-54.73	349.49	7.04	-47.69
CC(CNC(=O)N1CCC2=C(C=CC(Br)=C2F)C1)C(=O)[O-]	REAL300013893498	0	36	-1.0	-51.67	315.48	7.62	-44.05
C#CC(CC1=CC=C(F)C=C1)N(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893499	0	40	-1.0	-54.24	339.67	8.94	-45.30
C#CC(CC1=CC=C(F)C=C1F)N(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893500	0	40	-1.0	-55.97	348.65	8.62	-47.35
CC(CNC(=O)NCC12CCC(C(F)(F)F)(CC1)CC2)C(=O)[O-]	REAL300013893501	0	45	-1.0	-49.44	348.75	6.53	-42.91
CC(CNC(=O)N1CCCC2(C1)OCC1=CC=CC=C12)C(=O)[O-]	REAL300013893502	0	44	-1.0	-55.41	344.19	7.07	-48.34
COC1=CC(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=CC(F)=C1F	REAL300013893503	0	46	-1.0	-53.92	371.83	7.71	-46.21
CC(CNC(=O)NCC(C)C1=CC(F)=CC(F)=C1)C(=O)[O-]	REAL300013893504	0	38	-1.0	-51.46	324.76	5.92	-45.54
CC(CNC(=O)NCC1=CC=CC(CNS(C)(=O)=O)=C1)C(=O)[O-]	REAL300013893505	0	43	-1.0	-61.45	374.79	1.23	-60.22
COCCOCC1CN(C(=O)NCC(C)C(=O)[O-])CCO1	REAL300013893506	0	44	-1.0	-53.59	353.36	2.75	-50.84
CCCCC1=CC=C(CCNC(=O)NCC(C)C(=O)[O-])C=C1	REAL300013893507	0	47	-1.0	-51.30	382.25	8.20	-43.10
COC1=CC=C(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)C=C1F	REAL300013893508	0	46	-1.0	-52.95	365.55	7.67	-45.28
CC(CNC(=O)N(C)CC1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300013893509	0	35	-1.0	-50.67	318.26	7.48	-43.19
COC1=CC=C(C(CNC(=O)NCC(C)C(=O)[O-])C(F)F)C=C1	REAL300013893510	0	42	-1.0	-53.74	346.96	5.42	-48.32
COC1=CC=CC(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=C1F	REAL300013893511	0	46	-1.0	-57.25	363.38	7.58	-49.67
COC1=CC(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=CC=C1F	REAL300013893512	0	46	-1.0	-54.59	365.63	7.68	-46.91
CC(C)OC1=CC=C(NCCNC(=O)NCC(C)C(=O)[O-])C=C1	REAL300013893513	0	47	-1.0	-51.73	378.40	4.17	-47.56
COC1=CC=C(C2CCN(C(=O)NCC(C)C(=O)[O-])C2(C)C)C=C1F	REAL300013893514	0	49	-1.0	-59.89	379.22	7.84	-52.05
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
COCCN(CCOC)CC(CC1=CC=CC=C1)NC(=O)NCC(C)C(=O)[O-]	REAL300013893515	1	60	-1.0	-58.66	473.35	4.98	-53.68
CC(CNC(=O)NCC1=CC=CC(C2=NNC=N2)=C1)C(=O)[O-]	REAL300013893516	0	38	-1.0	-56.36	329.14	5.27	-51.09
CC(CNC(=O)N[C@H](C)C1=CC=CC2=CN=CC=C21)C(=O)[O-]	REAL300013893517	0	40	-1.0	-53.32	328.25	5.66	-47.66
CC(CNC(=O)NCC1=CC=C(Br)C=C1Br)C(=O)[O-]	REAL300013893518	0	32	-1.0	-48.70	313.74	5.52	-43.18
CC(CNC(=O)N1CCC2=CC=CC=C2C1C1=CC=CN=C1)C(=O)[O-]	REAL300013893519	0	45	-1.0	-55.01	357.45	8.35	-46.66
CC(CNC(=O)NCCC1=CNC2=CC(F)=CC(F)=C12)C(=O)[O-]	REAL300013893520	0	39	-1.0	-56.24	339.53	5.34	-50.90
CC(CNC(=O)NCC1=C(C(F)(F)F)N(C)N=N1)C(=O)[O-]	REAL300013893521	0	34	-1.0	-51.66	304.46	1.56	-50.10
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)NC1CC12CCC1=CC(Br)=CC=C12)C(=O)[O-]	REAL300013893523	0	40	-1.0	-53.61	346.97	8.15	-45.46
CC(CNC(=O)N[C@@H]1COC[C@H]1N1CCOCC1)C(=O)[O-]	REAL300013893524	0	43	-1.0	-50.35	335.25	-0.63	-50.98
CC1=NN(C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C(=O)N1	REAL300013893525	0	42	-1.0	-57.36	340.17	4.62	-52.74
CC1=NN(C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C(=O)[N-]1	REAL300013893525	1	41	-2.0	-96.98	336.75	3.47	-93.51
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)NCCC1=CC(O)=CC=C1Br)C(=O)[O-]	REAL300013893527	0	36	-1.0	-53.02	324.32	2.80	-50.22
COC1=CC=C2NC3=C(CCCC3NC(=O)NCC(C)C(=O)[O-])C2=C1	REAL300013893528	0	47	-1.0	-51.12	376.90	5.72	-45.40
COC1=CC2=C(C=C1O)CCN(C(=O)NCC(C)C(=O)[O-])C2C	REAL300013893529	0	44	-1.0	-52.55	348.86	4.82	-47.73
CCOC(=O)C1=NN(C)C2=C1CN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893530	0	45	-1.0	-55.05	368.19	6.19	-48.86
COC1=CC=CC(Cl)=C1[C@@H]1C[C@H]1NC(=O)NCC(C)C(=O)[O-]	REAL300013893531	0	40	-1.0	-53.79	347.22	5.77	-48.02
CC(CNC(=O)NC(C)C1(N2C=C(Br)C=N2)CC1)C(=O)[O-]	REAL300013893532	0	39	-1.0	-50.57	343.36	5.40	-45.17
CC(CNC(=O)NCC1CCC2(CC2(F)F)CC1)C(=O)[O-]	REAL300013893533	0	42	-1.0	-51.20	340.38	6.31	-44.89
CC(CNC(=O)N[C@@H]1C[C@H]1C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300013893534	0	36	-1.0	-52.45	324.06	6.34	-46.11
CCN(C(=O)NCC(C)C(=O)[O-])C(C)CC1=CC=C(F)C=C1F	REAL300013893535	0	44	-1.0	-55.71	356.87	9.18	-46.53
CC(CNC(=O)N(C)C(C1=CC=CC(Cl)=C1)C1=CC=CC=N1)C(=O)[O-]	REAL300013893536	0	44	-1.0	-53.07	370.64	9.32	-43.75
CC1=NN(C2=CC=CC=C2)N=C1C(C)NC(=O)NCC(C)C(=O)[O-]	REAL300013893537	0	44	-1.0	-51.61	369.27	5.53	-46.08
CC(CNC(=O)NC1=CN(C2CCC(=O)NC2)N=C1)C(=O)[O-]	REAL300013893538	0	40	-1.0	-58.47	329.20	1.31	-57.16
CC(CNC(=O)NC(CF)C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300013893539	0	35	-1.0	-55.02	307.64	5.49	-49.53
COC1=CC=C(S(=O)(=O)C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893540	0	49	-1.0	-59.79	398.25	4.72	-55.07
CC(CNC(=O)N(C)[C@@H](C)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300013893541	0	41	-1.0	-51.95	332.92	8.40	-43.55
CC(CNC(=O)N(C)C(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300013893542	0	45	-1.0	-52.17	358.17	9.94	-42.23
CC(CNC(=O)N1CCCC12CCCS(=O)(=O)C2)C(=O)[O-]	REAL300013893543	0	42	-1.0	-58.52	312.66	2.78	-55.74
CC(CNC(=O)NC1CCC1C1=CC=CC=C1Cl)C(=O)[O-]	REAL300013893544	0	39	-1.0	-50.89	332.37	6.72	-44.17
COC1=CC=C(C2CCN(C(=O)NCC(C)C(=O)[O-])C2C)C=C1F	REAL300013893545	0	46	-1.0	-54.89	360.07	7.15	-47.74
CC(CNC(=O)NC1CCN(C2=CC=C(Br)C=C2)C1=O)C(=O)[O-]	REAL300013893546	0	40	-1.0	-63.38	350.93	5.50	-57.88
CC(CNC(=O)NCC1(C(F)(F)F)CC2(CCC2)C1)C(=O)[O-]	REAL300013893547	0	42	-1.0	-49.30	340.72	6.35	-42.95
CC(CNC(=O)NCCC1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300013893548	0	45	-1.0	-51.85	354.80	7.49	-44.36
CC1=CC=C(C2CCC(NC(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893549	0	48	-1.0	-51.66	374.98	8.23	-43.43
CC(CNC(=O)NC(CF)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300013893550	0	35	-1.0	-53.93	312.70	5.82	-48.11
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
CC(CNC(=O)N1C2C=C(C3=NC=CN3C)CC1CC2)C(=O)[O-]	REAL300013893552	0	44	-1.0	-55.56	342.12	7.65	-47.91
CC(CNC(=O)NC1C2CCCC2C1OCC1=CC=CC=C1)C(=O)[O-]	REAL300013893553	0	50	-1.0	-56.67	398.10	7.67	-49.00
CC(CNC(=O)N1CCC2=C(C1)NC1=CC=C(Br)C=C12)C(=O)[O-]	REAL300013893554	0	40	-1.0	-52.54	344.07	7.61	-44.93
CC(CNC(=O)N1CCOC2(CCS(=O)(=O)CC2)CC1)C(=O)[O-]	REAL300013893555	0	46	-1.0	-60.15	347.83	2.50	-57.65
CC(CNC(=O)NCC1=NC(CC(F)(F)F)=CS1)C(=O)[O-]	REAL300013893556	0	34	-1.0	-52.96	319.35	3.46	-49.50
CC1=CC=C(C23CC2CN(C(=O)NCC(C)C(=O)[O-])C3)C=C1	REAL300013893557	0	43	-1.0	-52.96	346.35	8.77	-44.19
CC(CNC(=O)N1CCN2N=CC(S(N)(=O)=O)=C2C1)C(=O)[O-]	REAL300013893558	0	38	-1.0	-54.27	326.81	-1.22	-55.49
COC1=CC(C(F)CNC(=O)NCC(C)C(=O)[O-])=CC=C1Cl	REAL300013893559	0	39	-1.0	-52.27	345.78	5.09	-47.18
COC1=CC(F)=C(CNC(=O)NCC(C)C(=O)[O-])C=C1OC	REAL300013893560	0	40	-1.0	-52.29	339.25	3.64	-48.65
CC(CNC(=O)NCC1=C(S(C)(=O)=O)C=CS1)C(=O)[O-]	REAL300013893561	0	35	-1.0	-55.98	316.54	1.82	-54.16
CC(CNC(=O)NC1CCCN(C2=CC=C(Br)C=C2)C1=O)C(=O)[O-]	REAL300013893562	0	43	-1.0	-62.15	372.94	6.31	-55.84
CC(CNC(=O)N[C@@H](C)C1=CC=CC(OC(F)(F)F)=C1)C(=O)[O-]	REAL300013893563	0	39	-1.0	-50.51	338.36	5.07	-45.44
CC(CNC(=O)NCC1(C)CCS(=O)(=O)N1C)C(=O)[O-]	REAL300013893564	0	40	-1.0	-60.63	324.30	0.88	-59.75
CC1=C2C(=CC=C1)C(CCNC(=O)NCC(C)C(=O)[O-])=CN2C	REAL300013893565	0	45	-1.0	-56.05	365.82	7.44	-48.61
CC(CNC(=O)N1CCC(C2=NOC(CO)=C2)CC1)C(=O)[O-]	REAL300013893566	0	42	-1.0	-54.55	338.45	3.11	-51.44
CC(CNC(=O)N[C@H](C)C1=CC=C(C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300013893567	0	45	-1.0	-51.63	366.56	8.69	-42.94
COC(=O)CC1CC(NC(=O)NCC(C)C(=O)[O-])CCO1	REAL300013893568	0	42	-1.0	-54.86	340.65	4.20	-50.66
CC(CNC(=O)NC(CC1CC1)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300013893569	0	42	-1.0	-49.29	359.60	7.98	-41.31
CC(CNC(=O)NCC12CC(CO)(CO1)CCC2)C(=O)[O-]	REAL300013893570	0	44	-1.0	-51.83	337.49	0.68	-51.15
COC1=CC=C(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)C=C1C	REAL300013893571	0	49	-1.0	-53.51	378.67	8.33	-45.18
CC(CNC(=O)N1CCOCCC1C1=CC=CC=C1)C(=O)[O-]	REAL300013893572	0	43	-1.0	-53.97	329.93	6.60	-47.37
CC(CNC(=O)NCC1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013893573	0	39	-1.0	-52.66	332.81	5.60	-47.06
COC1=CC(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=CC=C1C	REAL300013893574	0	49	-1.0	-53.56	379.49	8.36	-45.20
CC(CNC(=O)NCC1=CC(C2=CC=CC=C2)=NN1)C(=O)[O-]	REAL300013893575	0	39	-1.0	-51.21	334.26	4.32	-46.89
CC(C)OC1=CC=CC=C1[C@@H](C)NC(=O)NCC(C)C(=O)[O-]	REAL300013893576	0	45	-1.0	-52.99	358.53	6.22	-46.77
CC(CNC(=O)N1CCC2(CC1)C(=O)NC1=CC=CC=C12)C(=O)[O-]	REAL300013893577	0	44	-1.0	-53.07	343.81	5.77	-47.30
CC(CNC(=O)N1CCC2=CC(Br)=C(Cl)C=C2C1)C(=O)[O-]	REAL300013893578	0	36	-1.0	-50.14	326.60	8.06	-42.08
CC(CNC(=O)N1CCC2(CC1)NC(=O)C(C)(C)O2)C(=O)[O-]	REAL300013893579	0	44	-1.0	-52.24	337.72	1.74	-50.50
CC(CNC(=O)N1CCC(C2=CC=C(F)C(F)=C2)C1C)C(=O)[O-]	REAL300013893580	0	42	-1.0	-53.91	337.87	7.93	-45.98
CC(CNC(=O)N1CCCC(C2=CC(O)=CC(F)=C2)C1)C(=O)[O-]	REAL300013893581	0	43	-1.0	-52.04	347.26	5.50	-46.54
CC1=CC=CC(NC(=O)NCC2CCN(C(=O)NCC(C)C(=O)[O-])C2)=C1	REAL300013893582	0	51	-1.0	-57.38	411.46	5.89	-51.49
CC(CNC(=O)N1CCC2(C1)CCS(=O)(=O)CC2)C(=O)[O-]	REAL300013893583	0	42	-1.0	-59.41	329.39	2.59	-56.82
CC1=CC=C(Cl)C(C2CCCN2C(=O)NCC(C)C(=O)[O-])=C1	REAL300013893584	0	42	-1.0	-52.60	348.79	8.88	-43.72
CC(CNC(=O)N1CCC2=CC(O)=CC(Br)=C2C1)C(=O)[O-]	REAL300013893585	0	37	-1.0	-50.71	319.04	4.61	-46.10
CC(CNC(=O)NC(C1=CC=CC=C1Cl)C1CCCCC1)C(=O)[O-]	REAL300013893586	0	48	-1.0	-51.76	378.89	9.22	-42.54
CC(CNC(=O)N1CCC(O)C2(CCOCC2)C1)C(=O)[O-]	REAL300013893587	0	44	-1.0	-53.58	323.38	2.26	-51.32
CC(CNC(=O)N1CCCC(C2=CC=CC(O)=C2F)C1)C(=O)[O-]	REAL300013893588	0	43	-1.0	-56.78	345.70	5.46	-51.32
COC1=CC=C2C(=C1)CCN(C(=O)NCC(C)C(=O)[O-])C2C(C)C	REAL300013893589	0	49	-1.0	-51.31	370.66	8.13	-43.18
CC(CNC(=O)N1CCN2N=C(Br)N=C2C1)C(=O)[O-]	REAL300013893590	0	32	-1.0	-51.23	288.18	4.49	-46.74
CC(CNC(=O)N1CCC2CCC21C1=CN(C)N=C1)C(=O)[O-]	REAL300013893591	0	43	-1.0	-59.02	337.97	6.18	-52.84
CC(CNC(=O)N1CCCC1C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300013893592	0	39	-1.0	-52.53	349.43	8.85	-43.68
CC(CNC(=O)N(C)C(C)C1(S(C)(=O)=O)CC1)C(=O)[O-]	REAL300013893593	0	41	-1.0	-67.49	322.63	3.59	-63.90
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
COC1=CC=CC=C1N1CCN(CCCNC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893594	1	56	-1.0	-53.53	431.58	3.59	-49.94
CC(CNC(=O)N1CCC(C)(CS(C)(=O)=O)CC1)C(=O)[O-]	REAL300013893595	0	44	-1.0	-60.59	338.52	3.54	-57.05
CC(CNC(=O)N1CCCC(COC(F)(F)F)C1)C(=O)[O-]	REAL300013893596	0	39	-1.0	-53.78	324.20	5.11	-48.67
CC(CNC(=O)N1CCCC(C2=CC=C(F)C(O)=C2)C1)C(=O)[O-]	REAL300013893597	0	43	-1.0	-55.23	346.33	5.49	-49.74
CC(CNC(=O)NC[C@@H]1C[C@H]1C1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL300013893598	0	39	-1.0	-53.88	353.34	7.42	-46.46
CC(CNC(=O)NCCN1C=NC2=C(C=CS2)C1=O)C(=O)[O-]	REAL300013893599	0	37	-1.0	-62.23	332.19	4.49	-57.74
CC(CNC(=O)NCC1(C(F)(F)F)CC2CCC1CC2)C(=O)[O-]	REAL300013893600	0	45	-1.0	-48.39	338.49	6.67	-41.72
CC(CNC(=O)N1CCC(C2=CC=C(F)C(F)=C2)C1)C(=O)[O-]	REAL300013893601	0	39	-1.0	-53.24	327.63	7.48	-45.76
COC1=CC(F)=CC(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=C1	REAL300013893602	0	46	-1.0	-51.74	365.73	7.64	-44.10
CCOC(=O)CC1CCC2(CC1)CCN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893603	0	57	-1.0	-54.12	414.93	9.52	-44.60
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)NC(C)C1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300013893605	0	39	-1.0	-50.31	338.35	5.08	-45.23
CC(CNC(=O)N1CCCCC1COC(F)(F)F)C(=O)[O-]	REAL300013893606	0	39	-1.0	-51.00	313.58	6.28	-44.72
CCOC(=O)C1=C(C)N=C(CC2CCN(C(=O)NCC(C)C(=O)[O-])C2)S1	REAL300013893607	0	50	-1.0	-57.48	419.76	7.52	-49.96
CC(CNC(=O)N1CCOC[C@]2(COC[C@H]3CCCCN32)C1)C(=O)[O-]	REAL300013893608	0	53	-1.0	-55.37	374.15	3.49	-51.88
CC(=O)NC1=CC=C(CN(C)C(=O)NCC(C)C(=O)[O-])C=C1	REAL300013893609	0	42	-1.0	-63.30	347.32	5.71	-57.59
CC1=CC(Br)=CC(C)=C1CN(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893610	0	41	-1.0	-50.89	333.42	8.13	-42.76
CC(CNC(=O)N1C[C@H](CO)C[C@H](C(C)(C)C)C1)C(=O)[O-]	REAL300013893611	0	48	-1.0	-53.35	353.33	4.11	-49.24
CC(CNC(=O)NCC1=CC(OC2=CC=C(F)C(F)=C2)=CC=N1)C(=O)[O-]	REAL300013893612	0	42	-1.0	-52.17	370.41	5.54	-46.63
CC(CNC(=O)NCCNC(=O)CC1=CC=CC=C1)C(=O)[O-]	REAL300013893613	0	42	-1.0	-54.82	355.18	3.53	-51.29
CC(CNC(=O)NC1CCC(N2CCOC2=O)CC1)C(=O)[O-]	REAL300013893614	0	44	-1.0	-55.50	336.39	3.88	-51.62
CC(CNC(=O)NCC(C)C1=CC=NC=C1Br)C(=O)[O-]	REAL300013893615	0	37	-1.0	-51.18	325.12	4.53	-46.65
CC(CNC(=O)N1CCCC[C@H](N2CCOCC2)C1)C(=O)[O-]	REAL300013893616	0	48	-1.0	-50.64	348.20	3.83	-46.81
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
COC(=O)C(C#N)C1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893617	0	42	-1.0	-53.89	340.75	6.21	-47.68
CC(CNC(=O)N1CCCC1C1=CC(F)=CC(F)=C1F)C(=O)[O-]	REAL300013893618	0	39	-1.0	-51.96	332.84	8.09	-43.87
CC(CNC(=O)NCC1=C(F)C2=CC=CC=C2C=C1)C(=O)[O-]	REAL300013893619	0	38	-1.0	-52.60	325.55	6.67	-45.93
CC1=CC=C(CN2CCN(C(=O)NCC(C)C(=O)[O-])CC2)C=C1	REAL300013893620	0	47	-1.0	-50.24	366.43	6.73	-43.51
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)N1CCCCCC2=CC=CC=C2C1)C(=O)[O-]	REAL300013893621	0	45	-1.0	-50.89	334.97	8.51	-42.38
CC(CNC(=O)NC1(CC2=CC=C(Cl)C=C2)CC1)C(=O)[O-]	REAL300013893622	0	39	-1.0	-50.49	340.12	6.86	-43.63
CC(CNC(=O)N1CCC2(CC1)NC(=O)N(CC(=O)[O-])C2=O)C(=O)[O-]	REAL300013893623	0	43	-2.0	-102.86	359.39	3.96	-98.90
CC(CNC(=O)N1CCCC2=CC=C(N(C)C)C=C2C1)C(=O)[O-]	REAL300013893624	0	47	-1.0	-51.86	356.77	8.08	-43.78
CCCC(NC(=O)NCC(C)C(=O)[O-])C1=CC(F)=CC=C1F	REAL300013893625	0	41	-1.0	-50.77	338.52	6.57	-44.20
CC(CNC(=O)N1CCC2=C(C1)C1=CC=CC=C1O2)C(=O)[O-]	REAL300013893626	0	39	-1.0	-51.99	318.61	7.57	-44.42
CCOC(=O)CC(C(F)F)N(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893627	0	40	-1.0	-60.28	332.88	6.43	-53.85
CC(CNC(=O)NCC1=CC(Br)=CNC1=O)C(=O)[O-]	REAL300013893628	0	32	-1.0	-57.95	298.90	1.90	-56.05
CC(CNC(=O)N1CCN(C2=CC=CC(C#N)=N2)CC1)C(=O)[O-]	REAL300013893629	0	41	-1.0	-58.73	339.06	5.51	-53.22
CC(CNC(=O)NC1CCCCC1OCC1=CC=CC=C1)C(=O)[O-]	REAL300013893630	0	49	-1.0	-52.72	385.92	7.61	-45.11
COC1=CC2=C(C(C)NC(=O)NCC(C)C(=O)[O-])N=CC=C2C=C1	REAL300013893631	0	44	-1.0	-54.83	360.12	4.92	-49.91
COC1=CC(F)=CC(F)=C1C1CN(C(=O)NCC(C)C(=O)[O-])CCO1	REAL300013893632	0	44	-1.0	-50.28	361.20	5.76	-44.52
CC(CNC(=O)N[C@@H]1C[C@H]1C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300013893633	0	36	-1.0	-52.03	331.13	6.61	-45.42
CC(CNC(=O)N(CCCC(C)(F)F)CCCC(C)(F)F)C(=O)[O-]	REAL300013893634	0	49	-1.0	-57.81	405.56	9.72	-48.09
CC(CNC(=O)NCC1=CC=C(S(C)(=O)=O)C=N1)C(=O)[O-]	REAL300013893635	0	37	-1.0	-58.89	330.71	0.06	-58.83
CC(CNC(=O)NC(C)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300013893636	0	47	-1.0	-62.60	388.96	3.79	-58.81
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
CC1=C(CCNC(=O)NCC(C)C(=O)[O-])C2=C(Cl)C=CC(Cl)=C2N1	REAL300013893638	0	42	-1.0	-53.64	375.93	6.58	-47.06
CC(CNC(=O)N1CCOC2(CCSCC2)CC1)C(=O)[O-]	REAL300013893639	0	44	-1.0	-51.27	322.79	6.31	-44.96
CC(CNC(=O)N1CCCN(CC2=CC(F)=CC=C2F)CC1)C(=O)[O-]	REAL300013893640	0	47	-1.0	-55.94	372.19	7.16	-48.78
COC1=CC=CC(F)=C1C1CCCN1C(=O)NCC(C)C(=O)[O-]	REAL300013893641	0	43	-1.0	-55.40	345.85	7.58	-47.82
CC(CNC(=O)NC1CC(C)(C)C1OCC1=CC=CC=C1)C(=O)[O-]	REAL300013893642	0	49	-1.0	-50.18	394.13	7.31	-42.87
CC(CNC(=O)NCC12CC3CC(C)(CC(C)(C3)C1)C2)C(=O)[O-]	REAL300013893643	0	52	-1.0	-49.01	374.44	7.64	-41.37
CC(C)OC1=CC=CC=C1[C@H](C)NC(=O)NCC(C)C(=O)[O-]	REAL300013893644	0	45	-1.0	-53.76	360.23	6.31	-47.45
CC(CNC(=O)NC1CCOC2(CCS(=O)(=O)CC2)C1)C(=O)[O-]	REAL300013893645	0	46	-1.0	-58.01	358.32	0.97	-57.04
COC1=CC(O)=CC=C1OCCNC(=O)NCC(C)C(=O)[O-]	REAL300013893646	0	41	-1.0	-55.04	344.15	1.05	-53.99
COC1=CC=CC(C(=O)C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)=C1	REAL300013893647	0	48	-1.0	-52.88	380.95	7.49	-45.39
CC(CNC(=O)NCC1=CC(F)=CC(I)=C1)C(=O)[O-]	REAL300013893648	0	32	-1.0	-48.34	309.05	5.58	-42.76
CC(CNC(=O)N1CCOCC1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300013893649	0	43	-1.0	-50.33	352.46	6.73	-43.60
CC(CNC(=O)N[C@@H]1C[C@H]1C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300013893650	0	42	-1.0	-54.67	345.77	5.04	-49.63
COCCCC(NC(=O)NCC(C)C(=O)[O-])C(=O)N(C)C	REAL300013893651	0	45	-1.0	-58.60	361.97	2.55	-56.05
CC1=C2C(CCNC(=O)NCC(C)C(=O)[O-])=CN(C)C2=CC=C1	REAL300013893652	0	45	-1.0	-55.54	364.12	7.34	-48.20
CC1=CC(C)=NN1C1=CC=CC(CNC(=O)NCC(C)C(=O)[O-])=C1	REAL300013893653	0	45	-1.0	-56.39	375.47	6.63	-49.76
CC(CNC(=O)N1CC[C@@H](C)[C@@H](C2=CC=C(O)C=C2)C1)C(=O)[O-]	REAL300013893654	0	46	-1.0	-52.16	348.37	5.55	-46.61
CC(CNC(=O)N1CCCCNC(=O)C(F)(F)C1)C(=O)[O-]	REAL300013893655	0	39	-1.0	-51.23	302.45	3.68	-47.55
CC1=CC(Br)=CC(C)=C1CNC(=O)NCC(C)C(=O)[O-]	REAL300013893656	0	38	-1.0	-47.94	329.90	6.05	-41.89
COC1=CC=C2CCCC(NC(=O)NCC(C)C(=O)[O-])CC2=C1	REAL300013893657	0	46	-1.0	-58.08	358.71	5.97	-52.11
CC(CNC(=O)NCC(C1=CC=CC=C1)C(F)F)C(=O)[O-]	REAL300013893658	0	38	-1.0	-52.61	319.98	5.90	-46.71
CC(CNC(=O)NC(CC1CC1)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300013893659	0	42	-1.0	-49.71	361.91	8.07	-41.64
CC(CNC(=O)NCC(C)C1=CC=C(N(C)C)N=C1)C(=O)[O-]	REAL300013893660	0	45	-1.0	-54.90	360.62	5.55	-49.35
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)NC1CCN(C(=O)C2=CC=CS2)CC1)C(=O)[O-]	REAL300013893661	0	43	-1.0	-53.11	358.29	4.69	-48.42
CC(CNC(=O)NCC(C)(C)C1=CC=C(N(C)C)N=C1)C(=O)[O-]	REAL300013893662	0	48	-1.0	-54.95	373.72	6.11	-48.84
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
CC(CNC(=O)NCC(C1=CN(C)C=N1)N1CCCC1)C(=O)[O-]	REAL300013893663	0	47	-1.0	-54.22	367.99	5.03	-49.19
CC(CNC(=O)NCC1CCCC2=CC=CC=C2C1)C(=O)[O-]	REAL300013893664	0	45	-1.0	-50.27	349.81	7.54	-42.73
COCCCN(C(=O)NCC(C)C(=O)[O-])C1CCCCC1	REAL300013893665	0	48	-1.0	-51.96	361.93	6.81	-45.15
COCCCN(C(=O)NCC(C)C(=O)[O-])C1CCCCCC1	REAL300013893666	0	51	-1.0	-53.46	378.89	7.43	-46.03
CCC1=CSC(C2CCN(C(=O)NCC(C)C(=O)[O-])CC2)=N1	REAL300013893667	0	44	-1.0	-51.43	358.94	6.83	-44.60
CC(CNC(=O)NCC1=CC=C2CCCCC2=C1F)C(=O)[O-]	REAL300013893668	0	42	-1.0	-51.14	341.22	6.87	-44.27
CC(CNC(=O)NC[C@@H]1C[C@]12CCCC1=CC=CC=C12)C(=O)[O-]	REAL300013893669	0	46	-1.0	-50.51	361.78	7.95	-42.56
CC(CNC(=O)NCCN1C(=O)NC(C)(C)C1=O)C(=O)[O-]	REAL300013893670	0	40	-1.0	-57.57	338.31	0.73	-56.84
CC(CNC(=O)NCC1=CC(C(F)(F)F)=CS1)C(=O)[O-]	REAL300013893671	0	32	-1.0	-49.18	304.98	4.53	-44.65
CC(CNC(=O)N1CCC(CCC(F)(F)F)CC1)C(=O)[O-]	REAL300013893672	0	41	-1.0	-53.06	330.60	7.27	-45.79
CC1=CC(Br)=NC=C1CNC(=O)NCC(C)C(=O)[O-]	REAL300013893673	0	34	-1.0	-49.80	308.75	3.90	-45.90
CC(CNC(=O)N1CCCC1C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300013893674	0	39	-1.0	-52.75	335.42	8.35	-44.40
CC(CNC(=O)NC[C@H]1CCS(=O)(=O)[C@H](C)C1)C(=O)[O-]	REAL300013893675	0	41	-1.0	-58.87	329.13	1.41	-57.46
CCN(C(=O)NCC(C)C(=O)[O-])[C@@H](C)CC1=CC=C(F)C=C1F	REAL300013893676	0	44	-1.0	-54.45	348.17	9.42	-45.03
CC(CNC(=O)NCCNC(=O)N1CCOCC1)C(=O)[O-]	REAL300013893677	0	42	-1.0	-54.72	340.20	0.26	-54.46
CC(CNC(=O)N1CCC2=NC(CCC(C)(C)C)=NC=C2C1)C(=O)[O-]	REAL300013893678	0	52	-1.0	-52.36	400.44	8.00	-44.36
CC(CNC(=O)NC1CCCC2=C1C=NN2C1CCCC1)C(=O)[O-]	REAL300013893679	0	49	-1.0	-58.66	378.60	6.58	-52.08
CC(CNC(=O)NCCCN1C=CC2=CC=CC=C2C1=O)C(=O)[O-]	REAL300013893680	0	44	-1.0	-59.60	368.02	6.55	-53.05
COC1=CC(CCNC(=O)NCC(C)C(=O)[O-])=CC(OC)=C1O	REAL300013893681	0	44	-1.0	-56.76	364.96	2.19	-54.57
CC1=C(CNC(=O)NCC(C)C(=O)[O-])OC2=CC=C(Cl)C=C12	REAL300013893682	0	38	-1.0	-49.63	339.86	6.07	-43.56
CC(CNC(=O)NCC1CCCC(F)(F)C(=O)N1)C(=O)[O-]	REAL300013893683	0	39	-1.0	-59.84	315.87	1.81	-58.03
CC(CNC(=O)N1CCC(N2CC(=O)NC2=O)CC1)C(=O)[O-]	REAL300013893684	0	41	-1.0	-63.51	329.01	2.56	-60.95
CC(CNC(=O)N(C)C1CCC2=CC(Br)=CC=C2C1)C(=O)[O-]	REAL300013893685	0	42	-1.0	-51.62	350.70	8.96	-42.66
CC(CNC(=O)NCC1CCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300013893686	0	40	-1.0	-52.42	343.12	5.50	-46.92
CC(CNC(=O)NCC1CCS(=O)(=O)C(C)C1)C(=O)[O-]	REAL300013893687	0	41	-1.0	-58.90	329.18	1.41	-57.49
CC(CNC(=O)NCC1(C(F)(F)F)CCCCC1)C(=O)[O-]	REAL300013893688	0	41	-1.0	-48.97	319.89	5.69	-43.28
CC(CNC(=O)N1CCC(CN2C=C(Br)C=N2)CC1)C(=O)[O-]	REAL300013893689	0	42	-1.0	-53.06	350.48	7.20	-45.86
CC(CNC(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2CCC[C@@H]21)C(=O)[O-]	REAL300013893690	0	50	-1.0	-53.83	388.70	8.82	-45.01
CC(CNC(=O)NCC1(C2=CC=CS2)CCOCC1)C(=O)[O-]	REAL300013893691	0	43	-1.0	-49.14	346.07	4.77	-44.37
CC(CNC(=O)NCC1=NOC(C2=CC=CC=C2F)=C1)C(=O)[O-]	REAL300013893692	0	38	-1.0	-53.65	337.87	5.61	-48.04
CCOC(=O)C1=CSC(C(C)NC(=O)NCC(C)C(=O)[O-])=N1	REAL300013893693	0	40	-1.0	-54.12	355.91	3.82	-50.30
CC(CNC(=O)N1CCC2=C(C1)C1=CC=C(Cl)C(F)=C1N2C)C(=O)[O-]	REAL300013893694	0	43	-1.0	-52.25	363.79	9.12	-43.13
CC(CNC(=O)N1CCCC1C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300013893695	0	39	-1.0	-52.27	333.81	8.85	-43.42
CC(CNC(=O)NCCOC1=CC=CC=C1OCC(F)(F)F)C(=O)[O-]	REAL300013893696	0	43	-1.0	-56.40	374.55	5.30	-51.10
CC(CNC(=O)NCC1(C2=CC=CC=C2F)CCCC1)C(=O)[O-]	REAL300013893697	0	45	-1.0	-48.61	348.50	8.22	-40.39
CC(CNC(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1)C(=O)[O-]	REAL300013893698	0	46	-1.0	-52.65	358.63	5.55	-47.10
CC(CNC(=O)NCC1=NOC(C2=CC=C(F)C=C2)=C1)C(=O)[O-]	REAL300013893699	0	38	-1.0	-51.17	336.22	5.56	-45.61
CC(CNC(=O)NCC1=NOC(C2=CC=CC(Cl)=C2)=C1)C(=O)[O-]	REAL300013893700	0	38	-1.0	-51.12	347.36	6.03	-45.09
CC(CNC(=O)N1CCC2=CC=C(Br)C=C2CC1)C(=O)[O-]	REAL300013893701	0	39	-1.0	-50.17	327.36	8.31	-41.86
COC1=CC(CCNC(=O)NCC(C)C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300013893702	0	54	-1.0	-57.26	441.80	6.84	-50.42
CCN(C(=O)NCC(C)C(=O)[O-])C(C)C1=CC=C(Cl)C=N1	REAL300013893703	0	40	-1.0	-55.94	336.28	7.41	-48.53
CC(CNC(=O)NCC1=C(C2=CC=CC=C2)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300013893704	0	45	-1.0	-50.14	388.08	8.59	-41.55
CCOC(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2NC(=O)NCC(C)C(=O)[O-]	REAL300013893705	0	45	-1.0	-52.69	348.45	6.80	-45.89
CCCC1=NC=CN1C1CCCN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893706	0	48	-1.0	-54.26	374.04	8.31	-45.95
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)NCC1(CF)CC12CCOCC2)C(=O)[O-]	REAL300013893707	0	43	-1.0	-49.36	336.15	4.32	-45.04
CC(CNC(=O)NCCC1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300013893708	0	35	-1.0	-51.32	326.83	6.12	-45.20
CC(CNC(=O)N1CCCC(CCC(F)(F)F)C1)C(=O)[O-]	REAL300013893709	0	41	-1.0	-51.03	331.75	7.30	-43.73
CC(CNC(=O)NCCCNS(=O)(=O)C1CC1)C(=O)[O-]	REAL300013893710	0	40	-1.0	-57.55	345.90	0.10	-57.45
CC1=C(CCNC(=O)NCC(C)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300013893711	0	38	-1.0	-53.21	334.62	4.88	-48.33
CC(CNC(=O)NC1=CN(C2CCS(=O)(=O)C2)N=C1)C(=O)[O-]	REAL300013893712	0	39	-1.0	-64.50	334.78	0.72	-63.78
CC(CNC(=O)N1CCOC(C2=NOC(C3CCCC3)=N2)C1)C(=O)[O-]	REAL300013893713	0	48	-1.0	-50.93	381.22	4.15	-46.78
CC(CNC(=O)NC1(CC2=CC=CC(Cl)=C2)CCOC1)C(=O)[O-]	REAL300013893714	0	43	-1.0	-49.31	356.53	5.44	-43.87
CC(CNC(=O)N1CCCC(C(=O)N2CC3CCC2C3)C1)C(=O)[O-]	REAL300013893715	0	50	-1.0	-52.56	379.33	7.48	-45.08
CC(CNC(=O)N1CCN(C(=O)CC2=CC=CC(F)=C2)CC1)C(=O)[O-]	REAL300013893716	0	46	-1.0	-58.16	373.99	7.59	-50.57
CC(CNC(=O)N1CCN(CC2=CC=CC=C2)C(C2=CC=NN2C)C1)C(=O)[O-]	REAL300013893717	0	54	-1.0	-50.90	421.68	6.98	-43.92
CC(CNC(=O)NCC1=CC=CC(N2C=CC=N2)=N1)C(=O)[O-]	REAL300013893718	0	38	-1.0	-53.74	329.67	4.84	-48.90
CC(CNC(=O)NCC1(C2=CC=CC=N2)CC2(CCC2)C1)C(=O)[O-]	REAL300013893719	0	48	-1.0	-49.82	380.55	7.05	-42.77
CCCCS(=O)(=O)N1CCC(NC(=O)NCC(C)C(=O)[O-])CC1	REAL300013893720	0	49	-1.0	-55.98	396.05	3.02	-52.96
CC(CNC(=O)N[C@H]1C[C@H](C2=CC=C(C#N)C=C2)C1)C(=O)[O-]	REAL300013893721	0	40	-1.0	-53.54	338.54	6.78	-46.76
CC(CNC(=O)NCC1=NC(C2=CC=C(F)C=C2)=CS1)C(=O)[O-]	REAL300013893722	0	38	-1.0	-52.22	344.36	5.24	-46.98
CC(CNC(=O)NC(C1=CC(Cl)=CC=C1Cl)C1CC1)C(=O)[O-]	REAL300013893723	0	39	-1.0	-50.28	348.67	8.43	-41.85
CC(CNC(=O)N1CCN([C@@H]2COC[C@H]2O)CC1)C(=O)[O-]	REAL300013893724	0	43	-1.0	-53.68	331.34	-0.81	-54.49
CC(CNC(=O)N1CC(CO)OC(C(F)(F)F)C1)C(=O)[O-]	REAL300013893725	0	37	-1.0	-48.78	310.17	1.30	-47.48
CC(CNC(=O)NCC1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300013893726	0	43	-1.0	-53.24	352.13	5.64	-47.60
CC1=CC=C(F)C(C2CCCN2C(=O)NCC(C)C(=O)[O-])=C1F	REAL300013893727	0	42	-1.0	-54.37	343.37	8.89	-45.48
CC(CNC(=O)NC1CCS(=O)(=O)C2(CC(CO)C2)C1)C(=O)[O-]	REAL300013893728	0	46	-1.0	-57.83	370.70	-0.61	-58.44
CC(CNC(=O)N1CCN2N=CC(S(C)(=O)=O)=C2C1)C(=O)[O-]	REAL300013893729	0	39	-1.0	-55.47	329.95	1.24	-54.23
CC1=CC(CNC(=O)NCC(C)C(=O)[O-])=CN=C1Br	REAL300013893730	0	34	-1.0	-50.30	309.41	3.70	-46.60
CC1=C(CNC(=O)NCC(C)C(=O)[O-])N=C(C2=CC=CC=C2)O1	REAL300013893731	0	41	-1.0	-52.53	350.34	3.57	-48.96
CC(CNC(=O)NCCNS(=O)(=O)C(F)F)C(=O)[O-]	REAL300013893732	0	33	-1.0	-58.55	306.65	-2.02	-60.57
COC(=O)C1=CC=CC([C@H]2C[C@H](NC(=O)NCC(C)C(=O)[O-])C2)=C1	REAL300013893733	0	45	-1.0	-54.67	373.38	7.05	-47.62
CC(CNC(=O)N1C[C@@H](C)C[C@H](C2=NNC(=O)N2C)C1)C(=O)[O-]	REAL300013893734	0	45	-1.0	-54.24	353.75	5.29	-48.95
CCOC(=O)CC1CCCN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893735	0	44	-1.0	-60.79	346.09	7.02	-53.77
CC(CNC(=O)NCC1=CC=C(CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300013893736	0	45	-1.0	-50.67	376.78	8.86	-41.81
CC(CNC(=O)N1CCC(OC2=CC=CC=N2)CC1)C(=O)[O-]	REAL300013893737	0	42	-1.0	-53.19	337.07	4.98	-48.21
CC(CNC(=O)N1CCC(C2=CC(F)=CC(F)=C2)CC1)C(=O)[O-]	REAL300013893738	0	42	-1.0	-52.04	341.24	8.43	-43.61
CCOC(=O)C1CC12CCN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893739	0	45	-1.0	-56.51	355.13	7.66	-48.85
CC(CNC(=O)NC[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300013893740	0	45	-1.0	-48.38	342.45	6.36	-42.02
CC(CNC(=O)N1CCC(C(C2=CC=CC=C2)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893741	0	55	-1.0	-51.45	419.19	12.13	-39.32
CCOC(=O)C1=C2CN(C(=O)NCC(C)C(=O)[O-])CCC2=NN1C	REAL300013893742	0	45	-1.0	-52.86	365.05	6.24	-46.62
COC(=O)C1CN(C(=O)NCC(C)C(=O)[O-])CC(C)(C)O1	REAL300013893743	0	42	-1.0	-50.73	335.77	5.43	-45.30
CC(CNC(=O)NCC1=CC(Br)=CC(Cl)=C1F)C(=O)[O-]	REAL300013893744	0	32	-1.0	-48.85	317.13	5.53	-43.32
CCCN(CC1=CC(F)=CC=C1F)C(=O)NCC(C)C(=O)[O-]	REAL300013893745	0	41	-1.0	-53.01	341.80	8.63	-44.38
CC(CNC(=O)N1CCC(C)(C2=NC(C3=NC=CC=N3)=NO2)C1)C(=O)[O-]	REAL300013893746	0	45	-1.0	-66.45	379.64	3.83	-62.62
COC(=O)C1(C(F)F)CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893747	0	41	-1.0	-54.53	330.61	5.99	-48.54
CC(CNC(=O)NCC1=CC=CC(C(C)(F)F)=N1)C(=O)[O-]	REAL300013893748	0	37	-1.0	-51.05	324.78	4.37	-46.68
COC1=CC=CC(CC2(NC(=O)NCC(C)C(=O)[O-])CC2)=C1	REAL300013893749	0	43	-1.0	-51.55	356.37	6.04	-45.51
COC1=C2NC=C(CCNC(=O)NCC(C)C(=O)[O-])C2=CC=C1	REAL300013893750	0	43	-1.0	-56.22	357.80	4.53	-51.69
CC(CNC(=O)N[C@@H]1CC(C)(C)[C@@H]1OCC1=CC=CC=C1)C(=O)[O-]	REAL300013893751	0	49	-1.0	-49.91	394.84	7.34	-42.57
CC(CNC(=O)N1CCC(C2=CC=C(Br)C=C2F)CC1)C(=O)[O-]	REAL300013893752	0	42	-1.0	-50.05	355.64	8.95	-41.10
COC(=O)[C@@H]1COCC[C@@H]1C1CCN(C(=O)NCC(C)C(=O)[O-])CC1	REAL300013893753	0	52	-1.0	-53.79	386.36	6.48	-47.31
CC(CNC(=O)NCC1=CC=CC=C1C1=CC=CN=C1)C(=O)[O-]	REAL300013893754	0	41	-1.0	-50.86	343.73	6.07	-44.79
CC(CNC(=O)N1CCC2(CC1)OC(=O)NC2(C)C)C(=O)[O-]	REAL300013893755	0	44	-1.0	-55.85	333.19	2.89	-52.96
CC(CNC(=O)NC(CN1CCOCC1)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL300013893756	0	62	-1.0	-52.94	429.17	5.43	-47.51
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)N(C[C@@H]1C[C@H]1C1=CN(C)N=C1)C1CC1)C(=O)[O-]	REAL300013893757	0	46	-1.0	-57.35	371.98	8.31	-49.04
COC1=CC(Br)=C(CCNC(=O)NCC(C)C(=O)[O-])C=C1O	REAL300013893758	0	40	-1.0	-54.52	351.83	2.75	-51.77
CC(CNC(=O)N1CCCCNS(=O)(=O)CC1)C(=O)[O-]	REAL300013893759	0	40	-1.0	-57.94	313.05	0.94	-57.00
CC(CNC(=O)NCC1=CC=C2C=CC(=O)NC2=N1)C(=O)[O-]	REAL300013893760	0	37	-1.0	-58.83	320.65	2.48	-56.35
CC(CNC(=O)NC12CCC(C(F)(F)F)(CC1)C2)C(=O)[O-]	REAL300013893761	0	39	-1.0	-49.11	319.52	5.15	-43.96
CC(CNC(=O)N1C[C@@H](O)C[C@@H]1C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300013893762	0	43	-1.0	-54.59	364.80	5.62	-48.97
CC(CNC(=O)N1C[C@@H](O)C[C@@H]1C1=NC(C2CC2)=NO1)C(=O)[O-]	REAL300013893763	0	42	-1.0	-60.47	350.62	1.30	-59.17
COC1(C(F)(F)CNC(=O)NCC(C)C(=O)[O-])CCCC1	REAL300013893764	0	42	-1.0	-48.48	331.67	3.68	-44.80
COC1=CC=C2CC(NC(=O)NCC(C)C(=O)[O-])CCCC2=C1	REAL300013893765	0	46	-1.0	-54.35	358.70	5.97	-48.38
CC(CNC(=O)NC1CCN(C(=O)C2=CC=NC=C2)CC1)C(=O)[O-]	REAL300013893766	0	45	-1.0	-56.51	363.62	3.95	-52.56
CC(CNC(=O)N1CCN(C2=CC=C(F)C=C2F)C(=O)C1)C(=O)[O-]	REAL300013893767	0	40	-1.0	-54.89	341.72	6.57	-48.32
CC(CNC(=O)NC1CCC(C)(C)C2=CC=CC=C2C1)C(=O)[O-]	REAL300013893768	0	48	-1.0	-54.58	356.76	7.38	-47.20
CC(CNC(=O)NC1(C23CC4CC(CC(C4)C2)C3)CC1)C(=O)[O-]	REAL300013893769	0	50	-1.0	-49.15	350.03	7.46	-41.69
CC(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CNC(=O)NCC(C)C(=O)[O-]	REAL300013893770	0	51	-1.0	-50.18	366.71	4.19	-45.99
CCOCC1=NC(C(C)NC(=O)NCC(C)C(=O)[O-])=NO1	REAL300013893771	0	40	-1.0	-52.14	342.12	0.64	-51.50
CCC(NC(=O)NCC(C)C(=O)[O-])C1CCC(F)(F)CC1	REAL300013893772	0	44	-1.0	-53.38	339.14	6.12	-47.26
CC(CNC(=O)N1CCCC1C1=C(F)C=CC(Cl)=C1F)C(=O)[O-]	REAL300013893773	0	39	-1.0	-53.13	339.22	8.76	-44.37
CC(CNC(=O)N1CCCC12CCS(=O)(=O)C2)C(=O)[O-]	REAL300013893774	0	39	-1.0	-61.71	304.93	3.25	-58.46
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
CSCC(NC(=O)NCC(C)C(=O)[O-])C1=CC=CC=C1Cl	REAL300013893776	0	39	-1.0	-53.30	351.09	7.46	-45.84
CCC(NC(=O)NCC(C)C(=O)[O-])C1CCC(C(F)(F)F)CC1	REAL300013893777	0	47	-1.0	-51.00	362.60	7.04	-43.96
COC1=CC(OC)=C(C2CCCN2C(=O)NCC(C)C(=O)[O-])C(OC)=C1	REAL300013893778	0	51	-1.0	-57.65	397.57	6.58	-51.07
CC(CNC(=O)N(C)[C@H]1CC[C@H](C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893779	0	48	-1.0	-52.53	367.64	9.63	-42.90
CC(CNC(=O)NC1(CC2=CC=CC=C2)CC1(C)C)C(=O)[O-]	REAL300013893780	0	45	-1.0	-51.77	357.64	7.60	-44.17
CC(CNC(=O)NCC1=CC=CN=C1OC(F)F)C(=O)[O-]	REAL300013893781	0	35	-1.0	-54.08	311.97	1.88	-52.20
CCOC(=O)C1=NOC2=C1CN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893782	0	41	-1.0	-51.05	342.36	6.05	-45.00
COC(=O)C1=C(C2CCCN(C(=O)NCC(C)C(=O)[O-])C2)OC=N1	REAL300013893783	0	44	-1.0	-57.67	361.21	3.76	-53.91
CC(CNC(=O)NC(C)C1=NC=C(C2=CC=C(F)C=C2)O1)C(=O)[O-]	REAL300013893784	0	41	-1.0	-50.55	356.56	3.89	-46.66
CC(CNC(=O)N(C)CCC(O)C1=CC=CS1)C(=O)[O-]	REAL300013893785	0	39	-1.0	-52.39	334.78	4.22	-48.17
CC(CNC(=O)NCC1=NNC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300013893786	0	35	-1.0	-50.72	317.78	3.52	-47.20
CC(CNC(=O)NCC1=C2C=C(Cl)C=CC2=NN1)C(=O)[O-]	REAL300013893786	1	35	-1.0	-50.09	318.41	3.51	-46.58
COC1=CC=CC(OC)=C1C1CCN(C(=O)NCC(C)C(=O)[O-])C1	REAL300013893787	0	47	-1.0	-54.60	367.55	6.44	-48.16
COC1=CC(C)=CC(C)=C1C(C)NC(=O)NCC(C)C(=O)[O-]	REAL300013893788	0	45	-1.0	-51.27	356.81	6.24	-45.03
CCC(NC(=O)NCC(C)C(=O)[O-])C1CC2=CC=CC=C2C1	REAL300013893789	0	45	-1.0	-51.72	352.78	7.50	-44.22
COC(=O)COC1=CC=CC(CN(C)C(=O)NCC(C)C(=O)[O-])=C1	REAL300013893790	0	45	-1.0	-56.01	376.25	7.73	-48.28
CC(CNC(=O)N1CCOCCC1C1CCOCC1)C(=O)[O-]	REAL300013893791	0	47	-1.0	-52.91	341.48	4.22	-48.69
CC(CNC(=O)N1CCOCCC1C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893792	0	43	-1.0	-53.72	335.92	6.76	-46.96
CC(CNC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C1=NC=CN1C)C2)C(=O)[O-]	REAL300013893793	0	46	-1.0	-58.65	328.52	7.27	-51.38
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)N1CCC(C2=NC=NC3=CC=CC=C32)C1)C(=O)[O-]	REAL300013893795	0	43	-1.0	-55.81	350.75	7.66	-48.15
COC(=O)C1CN(C(=O)NCC(C)C(=O)[O-])CC2=CC=C(OC)C=C21	REAL300013893796	0	46	-1.0	-53.74	369.33	6.78	-46.96
CC(CNC(=O)NC(C)C1=CC=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300013893797	0	39	-1.0	-52.74	336.14	5.18	-47.56
CC(CNC(=O)NC1CC(C2=CC=C(OC(F)(F)F)C=C2)C1)C(=O)[O-]	REAL300013893798	0	43	-1.0	-51.67	365.59	6.18	-45.49
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
COC(=O)CC1CCN(C(=O)NCC(C)C(=O)[O-])CCC1(F)F	REAL300013893800	0	44	-1.0	-54.65	345.83	7.36	-47.29
CCOC(=O)CC1=CC=CC2=C1CN(C(=O)NCC(C)C(=O)[O-])CC2	REAL300013893801	0	48	-1.0	-53.11	384.91	9.14	-43.97
CC(CNC(=O)NCC1=NC=C(CC2=CC=CC=C2)N1C)C(=O)[O-]	REAL300013893802	0	45	-1.0	-52.72	375.54	6.97	-45.75
CC(CNC(=O)N1CCC(OCC2=NC=CS2)C1)C(=O)[O-]	REAL300013893803	0	39	-1.0	-55.87	339.01	4.07	-51.80
CC1=CSC(COC2CCN(C(=O)NCC(C)C(=O)[O-])C2)=N1	REAL300013893804	0	42	-1.0	-56.08	360.78	4.66	-51.42
CC(CNC(=O)NC(CO)C12CC3CC(CC(C3)C1)C2)C(=O)[O-]	REAL300013893805	0	50	-1.0	-49.77	355.74	4.37	-45.40
CC(CNC(=O)NC1CCC(C)CC1OCC1=CC=CC=C1)C(=O)[O-]	REAL300013893806	0	52	-1.0	-54.18	412.05	7.81	-46.37
CC(CNC(=O)N(CC1=CN(C2=CC=CC=C2)N=C1)C1CC1)C(=O)[O-]	REAL300013893807	0	46	-1.0	-60.19	375.29	9.50	-50.69
CC(CNC(=O)N1CCOCC2(COCCN2CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893808	0	56	-1.0	-50.19	399.20	3.81	-46.38
CC(CNC(=O)N1CCC2=C(C1)C(C(F)(F)F)=NNC2=O)C(=O)[O-]	REAL300013893809	0	38	-1.0	-50.76	323.14	3.34	-47.42
CC(CNC(=O)NCCN1C=NC2=C(C=NN2C)C1=O)C(=O)[O-]	REAL300013893810	0	40	-1.0	-63.63	344.88	4.11	-59.52
CCCOC(=O)NCCCN(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893811	0	45	-1.0	-55.35	369.07	4.04	-51.31
CSCC(CC1=CC=CS1)NC(=O)NCC(C)C(=O)[O-]	REAL300013893812	0	39	-1.0	-54.27	345.46	6.17	-48.10
COC1=CC=C2NC=C(C(C)CNC(=O)NCC(C)C(=O)[O-])C2=C1	REAL300013893813	0	46	-1.0	-55.37	376.88	5.24	-50.13
COC1=CC=CC(C(NC(=O)NCC(C)C(=O)[O-])C2CCCCC2)=C1	REAL300013893814	0	52	-1.0	-52.37	395.26	7.27	-45.10
CC(CNC(=O)NC12CC(N3CCCCC3=O)(C1)C2)C(=O)[O-]	REAL300013893815	0	44	-1.0	-52.94	349.72	4.28	-48.66
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(C)N(CC1=NOC(C2CC2)=C1)C(=O)NCC(C)C(=O)[O-]	REAL300013893817	0	44	-1.0	-55.70	356.31	8.03	-47.67
CC(CNC(=O)NCC1=NC=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300013893818	0	38	-1.0	-50.89	337.65	5.24	-45.65
CC(CNC(=O)NC12CC3(C)CC(C)(CC(F)(C3)C1)C2)C(=O)[O-]	REAL300013893819	0	49	-1.0	-53.43	356.12	6.65	-46.78
COC(=O)C1=CC=C(CNC(=O)NCC(C)C(=O)[O-])C(OC)=C1	REAL300013893820	0	42	-1.0	-53.42	358.05	4.40	-49.02
COC(=O)C1=CC(CNC(=O)NCC(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300013893821	0	41	-1.0	-53.40	358.97	5.85	-47.55
CC(CNC(=O)NC1(C2=CC=CC=C2F)CCCC1)C(=O)[O-]	REAL300013893822	0	42	-1.0	-50.44	325.66	6.17	-44.27
CC(CNC(=O)N(C)C1CS(=O)(=O)C2=CC=CC=C21)C(=O)[O-]	REAL300013893823	0	39	-1.0	-56.53	331.36	3.93	-52.60
CC(CNC(=O)N[C@H](C)CC1=CC=C2OCCOC2=C1)C(=O)[O-]	REAL300013893824	0	44	-1.0	-57.06	359.09	5.39	-51.67
COC1=CC=C([C@H](C)NC(=O)NCC(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300013893825	0	41	-1.0	-58.33	347.88	6.02	-52.31
CC1=C(CNC(=O)NCC(C)C(=O)[O-])N=C(C2=CC=C(F)C=C2)O1	REAL300013893826	0	41	-1.0	-51.81	358.54	3.67	-48.14
CC(CNC(=O)N[C@H](C)CC1=CC=C2CCCC2=C1)C(=O)[O-]	REAL300013893827	0	45	-1.0	-53.34	360.94	8.16	-45.18
CC(CNC(=O)N1CCCC2=CC(Br)=CC=C2C1)C(=O)[O-]	REAL300013893828	0	39	-1.0	-51.20	326.52	8.29	-42.91
CC(CNC(=O)N1CCC(C2=NNC(=O)N2C)CC1)C(=O)[O-]	REAL300013893829	0	42	-1.0	-60.15	336.87	4.42	-55.73
CC(CNC(=O)N1CCC(CC2=CC=CC(O)=C2)CC1)C(=O)[O-]	REAL300013893830	0	46	-1.0	-54.11	360.18	6.18	-47.93
CSCC(C1=CC=CC=C1Cl)N(C)C(=O)NCC(C)C(=O)[O-]	REAL300013893831	0	42	-1.0	-57.62	362.03	8.88	-48.74
COC1=CC2=CC=C(C[C@@H](C)NC(=O)NCC(C)C(=O)[O-])C=C2C=C1	REAL300013893832	0	48	-1.0	-56.16	389.88	7.79	-48.37
CCOC1=CC=C(C[C@@H](C)NC(=O)NCC(C)C(=O)[O-])C=C1OC	REAL300013893833	0	49	-1.0	-57.54	395.17	6.34	-51.20
COC1CCC2C(OC)CCC1N2C(=O)NCC(C)C(=O)[O-]	REAL300013893834	0	47	-1.0	-55.29	350.07	4.52	-50.77
CC(CNC(=O)N1CCC(CC#N)C(F)(F)CC1)C(=O)[O-]	REAL300013893835	0	39	-1.0	-57.24	313.60	6.71	-50.53
CC(CNC(=O)N1CCC2(CC1)CC(=O)NCC2O)C(=O)[O-]	REAL300013893836	0	44	-1.0	-57.13	330.19	0.32	-56.81
COC1=CC=CC=C1[C@H]1C[C@H](NC(=O)NCC(C)C(=O)[O-])C1	REAL300013893837	0	43	-1.0	-51.91	346.55	5.77	-46.14
CC(CNC(=O)N[C@@H]1CCC2=CC(Br)=CC=C2[C@H]1O)C(=O)[O-]	REAL300013893838	0	40	-1.0	-53.40	343.52	3.70	-49.70
COC1=CC([C@@H]2C[C@H]2NC(=O)NCC(C)C(=O)[O-])=C(OC)C=C1C	REAL300013893839	0	47	-1.0	-54.02	380.38	5.24	-48.78
CC1=CC=C([C@H]2C[C@H](C)CCN2C(=O)NCC(C)C(=O)[O-])O1	REAL300013893840	0	45	-1.0	-50.94	348.90	8.08	-42.86
CCN(CCCN(C)C(=O)NCC(C)C(=O)[O-])C1=CC=CC=C1	REAL300013893841	0	49	-1.0	-55.10	387.73	9.21	-45.89
CCC1=CC=C([C@@H]2C[C@@H](C)CCN2C(=O)NCC(C)C(=O)[O-])O1	REAL300013893842	0	48	-1.0	-50.98	371.20	8.87	-42.11
CC(CNC(=O)N1CCN(CC2=CC=C(F)C=C2F)C(=O)C1)C(=O)[O-]	REAL300013893843	0	43	-1.0	-49.89	356.14	6.80	-43.09
CC(CNC(=O)N1CCC2=CC=C(Br)C=C2C1)C(=O)[O-]	REAL300013893844	0	36	-1.0	-50.13	311.91	7.61	-42.52
CCS(=O)(=O)NC1=CC=CC2=C1CCN(C(=O)NCC(C)C(=O)[O-])C2	REAL300013893845	0	47	-1.0	-57.33	381.37	4.67	-52.66
CC(CNC(=O)N1CCCC(C(=O)N(C)C2=CC=CC=N2)C1)C(=O)[O-]	REAL300013893846	0	48	-1.0	-55.51	371.44	7.70	-47.81
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(CNC(=O)N1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1)C(=O)[O-]	REAL300013893847	1	51	-1.0	-51.53	378.46	4.58	-46.95
CC(CNC(=O)N1CCC2=CC(Br)=C(F)C=C2C1)C(=O)[O-]	REAL300013893848	0	36	-1.0	-50.57	317.46	7.64	-42.93
CC(CNC(=O)N1CCC(C2=CC=CC=C2Br)C1)C(=O)[O-]	REAL300013893849	0	39	-1.0	-52.11	332.55	7.85	-44.26
CC(C)C(CNC(=O)N(CC1=CC=CC(F)=C1)C1CC1)C(=O)[O-]	REAL300013893850	0	45	-1.0	-54.00	347.69	9.58	-44.42
CC(C)C(CNC(=O)N(C)C(C)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300013893851	0	44	-1.0	-48.55	356.41	8.71	-39.84
CC(C)C(CNC(=O)N(C)C(C)C1=CC=CC=C1Cl)C(=O)[O-]	REAL300013893852	0	44	-1.0	-50.92	349.52	8.77	-42.15
COC1=CC=CC(CNC(=O)NCC(C(=O)[O-])C(C)C)=C1OC	REAL300013893853	0	46	-1.0	-50.84	372.70	4.85	-45.99
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(C)C(CNC(=O)NC1CCN(CC2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893854	1	53	-1.0	-48.30	414.63	6.39	-41.91
CC(C)C(CNC(=O)NCC1=CC=C(OCC2=CC=CC=N2)C=C1)C(=O)[O-]	REAL300013893855	0	51	-1.0	-50.63	417.63	7.19	-43.44
CC(C)C(CNC(=O)N(CC1=CC=CC=C1C(F)(F)F)C1CC1)C(=O)[O-]	REAL300013893856	0	48	-1.0	-46.45	381.48	10.80	-35.65
CC(C)C(CNC(=O)NCC1=CC=C(C2CC2C)O1)C(=O)[O-]	REAL300013893857	0	45	-1.0	-48.79	369.17	6.82	-41.97
CC(=O)N1CCN(C2=CC(CNC(=O)NCC(C(=O)[O-])C(C)C)=CC=N2)CC1	REAL300013893858	0	56	-1.0	-53.09	438.84	5.09	-48.00
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)NC(C)C1=CC=CC(OCC2=CC=CC=N2)=C1)C(=O)[O-]	REAL300013893859	0	54	-1.0	-51.30	435.14	8.05	-43.25
CCC(NC(=O)NCC(C(=O)[O-])C(C)C)C1=CC=CC=C1OCC(=O)N(C)C	REAL300013893860	0	58	-1.0	-60.83	446.90	8.06	-52.77
COC1=CC=CC(CCNC(=O)NCC(C(=O)[O-])C(C)C)=C1OC	REAL300013893861	0	49	-1.0	-51.32	390.21	5.80	-45.52
CCC(NC(=O)NCC(C(=O)[O-])C(C)C)C1=CC=CC=C1OCC(=O)NC	REAL300013893862	0	55	-1.0	-62.13	441.86	6.73	-55.40
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)NCC1=NN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300013893864	0	44	-1.0	-50.83	368.03	5.39	-45.44
CC(C)C(CNC(=O)NCC1=CC=C(N2CCOCC2)C(F)=C1)C(=O)[O-]	REAL300013893865	0	51	-1.0	-47.69	407.66	4.75	-42.94
CC(C)C(CNC(=O)NCC1=CC=C(N2CC(C)OC(C)C2)C(F)=C1)C(=O)[O-]	REAL300013893866	0	57	-1.0	-45.32	439.21	6.58	-38.74
CC(C)C(CNC(=O)NCC1=CC=C(N2CCC(O)CC2)C(F)=C1)C(=O)[O-]	REAL300013893867	0	54	-1.0	-49.19	421.86	4.00	-45.19
CC(C)C(CNC(=O)NCCCCOCCC1=CC=CC=C1)C(=O)[O-]	REAL300013893868	0	54	-1.0	-49.03	433.62	8.00	-41.03
CC(C)C(CNC(=O)NC(C)C1=CC=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300013893869	0	43	-1.0	-48.52	354.10	7.24	-41.28
COC1=CC=C(C(=O)NCCNC(=O)NCC(C(=O)[O-])C(C)C)C=C1	REAL300013893870	0	49	-1.0	-52.65	399.58	3.36	-49.29
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
COC1=CC=CC=C1CN(C(=O)NCC(C(=O)[O-])C(C)C)C1CC1	REAL300013893872	0	49	-1.0	-50.98	376.46	8.76	-42.22
COCCN(CC1=CC=CC=N1)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893873	0	47	-1.0	-57.76	373.17	6.48	-51.28
COC1=CC=CC=C1CN(CCO)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893874	0	49	-1.0	-51.03	371.84	7.68	-43.35
CC(C)C(CNC(=O)NNC(=O)C1=CC=C(F)C=C1Br)C(=O)[O-]	REAL300013893875	0	39	-1.0	-43.96	346.71	5.24	-38.72
CCCCN(C)C(=O)C1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893876	0	57	-1.0	-50.35	422.70	8.60	-41.75
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)N1CCCC1C1=CC=CC=C1Cl)C(=O)[O-]	REAL300013893878	0	45	-1.0	-50.24	366.86	9.50	-40.74
CC1=CC=CC=C1C1CCCN1C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893879	0	48	-1.0	-51.16	368.62	9.54	-41.62
CC(C)C(CNC(=O)N1CCCC1C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300013893880	0	45	-1.0	-49.12	375.74	9.85	-39.27
CC(C)C(CNC(=O)N(CC1=CC=C(Cl)C(Cl)=C1)C1CC1)C(=O)[O-]	REAL300013893881	0	45	-1.0	-44.81	376.25	10.66	-34.15
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)N1CCN(C(=O)C2=CSC=C2)CC1)C(=O)[O-]	REAL300013893884	0	46	-1.0	-50.08	370.45	6.58	-43.50
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(C)C(CNC(=O)N(CC1CCCCC1)C1CC1)C(=O)[O-]	REAL300013893886	0	51	-1.0	-50.09	378.13	9.90	-40.19
CC(C)C(CNC(=O)N1CCOC(C2=CC=C(Cl)C=C2)C1)C(=O)[O-]	REAL300013893887	0	46	-1.0	-47.47	378.54	7.96	-39.51
COC(=O)N1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893888	0	43	-1.0	-48.50	338.54	4.77	-43.73
CC(C)C(CNC(=O)N(CC1=CC=C(N(C)C)C=C1)C1CC1)C(=O)[O-]	REAL300013893889	0	53	-1.0	-49.53	397.58	10.14	-39.39
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
CCN(CC)C(CNC(=O)NCC(C(=O)[O-])C(C)C)C1=CC=CO1	REAL300013893890	1	52	-1.0	-49.07	397.28	5.01	-44.06
CC(C)C(CNC(=O)NC1CCC2=C(F)C=CC=C21)C(=O)[O-]	REAL300013893891	0	42	-1.0	-47.70	341.91	6.87	-40.83
CC(C)C(CNC(=O)NCCCCN(C)C1=CC=CC=C1)C(=O)[O-]	REAL300013893892	0	52	-1.0	-47.81	402.27	7.99	-39.82
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)NCCN1CCC2=C(C=CS2)C1)C(=O)[O-]	REAL300013893894	0	47	-1.0	-48.53	378.94	4.63	-43.90
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)NCCN1C(=O)C2=CC=CC=C2C1=O)C(=O)[O-]	REAL300013893895	0	45	-1.0	-54.34	373.68	5.35	-48.99
COC1=CC=CC=C1C1(CNC(=O)NCC(C(=O)[O-])C(C)C)CCCC1	REAL300013893896	0	55	-1.0	-48.70	409.71	8.92	-39.78
COC1=CC=C(CCNC(=O)NCC(C(=O)[O-])C(C)C)C(OC)=C1	REAL300013893897	0	49	-1.0	-50.81	392.90	5.05	-45.76
COC1=CC(CNC(=O)NCC(C(=O)[O-])C(C)C)=CC=C1C	REAL300013893898	0	45	-1.0	-48.22	363.18	5.66	-42.56
CNC(=O)C1=CC=C(CNC(=O)NCC(C(=O)[O-])C(C)C)C=C1	REAL300013893899	0	45	-1.0	-51.79	370.07	3.89	-47.90
COC1=CC=C(N2C=CC(CNC(=O)NCC(C(=O)[O-])C(C)C)=N2)C=C1	REAL300013893900	0	49	-1.0	-51.96	401.98	6.00	-45.96
CC1=CC(C)=CC(OCCNC(=O)NCC(C(=O)[O-])C(C)C)=C1	REAL300013893901	0	48	-1.0	-49.32	386.31	6.57	-42.75
COC1=CC=C(OCCCNC(=O)NCC(C(=O)[O-])C(C)C)C=C1	REAL300013893902	0	49	-1.0	-49.53	394.57	5.25	-44.28
CC(C)C(CNC(=O)NCC1CCN(C2=CC=C(F)C=C2)C1)C(=O)[O-]	REAL300013893903	0	50	-1.0	-47.85	396.34	6.11	-41.74
CC1=CC(Cl)=CC=C1OCCCNC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893904	0	48	-1.0	-47.96	401.87	7.23	-40.73
CC(C)C(CNC(=O)NC1CCC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300013893905	0	42	-1.0	-47.74	346.81	7.54	-40.20
CC(C)C(CNC(=O)NC(C)CCC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300013893906	0	47	-1.0	-47.71	397.66	8.81	-38.90
CC(C)C(CNC(=O)NC1CCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300013893907	0	43	-1.0	-48.79	359.54	5.84	-42.95
CCOC(=O)C1=CC=C(CNC(=O)NCC(C(=O)[O-])C(C)C)C=C1	REAL300013893908	0	47	-1.0	-46.84	384.01	7.34	-39.50
CC(C)C(CNC(=O)NC1CCC2=CC(F)=CC=C21)C(=O)[O-]	REAL300013893909	0	42	-1.0	-49.87	342.95	6.94	-42.93
CC(C)C(CNC(=O)NCCOC1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL300013893910	0	42	-1.0	-49.20	368.44	6.40	-42.80
CC(C)C(CNC(=O)NC1CCN(C2=CC=C(C(C)(C)C)C=C2)CC1)C(=O)[O-]	REAL300013893911	0	62	-1.0	-45.79	454.20	8.68	-37.11
CC(C)C(CNC(=O)NC1CCC2=C(Cl)C=CC=C21)C(=O)[O-]	REAL300013893912	0	42	-1.0	-47.54	351.86	7.30	-40.24
CC(C)C(CNC(=O)NC1CCC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300013893913	0	42	-1.0	-47.71	351.37	7.64	-40.07
CC1=CC=C2C(=C1)CCC2NC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893914	0	45	-1.0	-51.48	357.96	7.56	-43.92
CC(C)C(CNC(=O)NC1CCN(C2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893915	0	50	-1.0	-47.91	390.72	6.30	-41.61
CC(C)C(CNC(=O)NC(C)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300013893916	0	48	-1.0	-49.42	402.03	7.16	-42.26
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)NCC1=CC=C(S(=O)(=O)N(C)C(C)C)C=C1)C(=O)[O-]	REAL300013893918	0	55	-1.0	-52.33	446.74	5.03	-47.30
CC1=NC=CN1C1=CC=C(CNC(=O)NCC(C(=O)[O-])C(C)C)C=C1F	REAL300013893919	0	48	-1.0	-49.74	398.98	8.16	-41.58
CC(C)C(CNC(=O)NCC1=CC=C(N2C=CN=C2)C(F)=C1)C(=O)[O-]	REAL300013893920	0	45	-1.0	-47.64	373.26	8.33	-39.31
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
CC1=C(C2=CC=C(Cl)C=C2)N=C(CNC(=O)NCC(C(=O)[O-])C(C)C)S1	REAL300013893924	0	47	-1.0	-51.06	411.70	7.42	-43.64
CC(C)C(CNC(=O)NCC1=CC=C(N2CCCCC2=O)C=C1)C(=O)[O-]	REAL300013893925	0	52	-1.0	-53.04	415.79	7.47	-45.57
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(C)C(CNC(=O)NCC1(C2=CC=C(F)C=C2)CCCCC1)C(=O)[O-]	REAL300013893927	0	54	-1.0	-47.68	405.68	9.10	-38.58
CC(C)C(CNC(=O)NCC1(C2=CC=C(F)C=C2)CCOCC1)C(=O)[O-]	REAL300013893928	0	52	-1.0	-47.99	397.37	6.74	-41.25
CCOC1=CC=C(C2(CNC(=O)NCC(C(=O)[O-])C(C)C)CCOCC2)C=C1	REAL300013893929	0	59	-1.0	-49.21	442.30	6.90	-42.31
CC(C)C(CNC(=O)NCC1(C2=CC=C3OCOC3=C2)CCCCC1)C(=O)[O-]	REAL300013893930	0	57	-1.0	-48.54	418.74	7.84	-40.70
CC(C)C(CNC(=O)NCC1(C2=CC=C3OCOC3=C2)CCOCC1)C(=O)[O-]	REAL300013893931	0	55	-1.0	-52.00	416.98	5.33	-46.67
CC(C)C(CNC(=O)NCC1(C2=CC=CC(F)=C2)CCCCC1)C(=O)[O-]	REAL300013893932	0	54	-1.0	-46.57	399.32	9.22	-37.35
CC(C)C(CNC(=O)NCC1(C2=CC=CC(F)=C2)CCOCC1)C(=O)[O-]	REAL300013893933	0	52	-1.0	-47.68	390.84	6.88	-40.80
CC1=CC=CC=C1C1(CNC(=O)NCC(C(=O)[O-])C(C)C)CCOCC1	REAL300013893934	0	55	-1.0	-47.84	400.27	6.99	-40.85
CC(C)C(CNC(=O)NCC1(C2=CC=CC(Cl)=C2)CCCC1)C(=O)[O-]	REAL300013893935	0	51	-1.0	-46.40	403.30	9.77	-36.63
CC(C)C(CNC(=O)NCC1(C2=CC=CC(Cl)=C2)CCOCC1)C(=O)[O-]	REAL300013893936	0	52	-1.0	-48.77	407.69	7.19	-41.58
CC(C)C(CNC(=O)NCC1(C2=CC=C(Cl)C=C2)CCCC1)C(=O)[O-]	REAL300013893937	0	51	-1.0	-47.18	403.32	9.78	-37.40
COC1=CC=C(C)C=C1C1(CNC(=O)NCC(C(=O)[O-])C(C)C)CCOCC1	REAL300013893938	0	59	-1.0	-47.45	429.38	7.08	-40.37
COC1=CC=C(C2(CNC(=O)NCC(C(=O)[O-])C(C)C)CCOCC2)C=C1	REAL300013893939	0	56	-1.0	-49.14	420.45	5.97	-43.17
COC1=CC=C(C2(CNC(=O)NCC(C(=O)[O-])C(C)C)CCCCC2)C=C1	REAL300013893940	0	58	-1.0	-50.27	428.85	8.32	-41.95
CC1=C(C(C)NC(=O)NCC(C(=O)[O-])C(C)C)SC(C2=CC=CC=C2)=N1	REAL300013893941	0	50	-1.0	-46.86	410.37	8.11	-38.75
CNS(=O)(=O)C1=CC=C(C(C)NC(=O)NCC(C(=O)[O-])C(C)C)C=C1	REAL300013893942	0	49	-1.0	-51.85	402.45	2.75	-49.10
CC(C)C(CNC(=O)NCC(C)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893943	0	44	-1.0	-45.84	350.83	7.17	-38.67
CC1=CC=C(CC(C)NC(=O)NCC(C(=O)[O-])C(C)C)C(C)=C1	REAL300013893944	0	50	-1.0	-48.60	387.59	8.64	-39.96
CCN1CCN(C(=O)CC2CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC2)CC1	REAL300013893945	0	63	-1.0	-51.23	455.10	7.33	-43.90
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)NNC(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300013893946	0	42	-1.0	-48.70	354.09	5.31	-43.39
CC(C)C(CNC(=O)NCC1(O)CCCC2=CC=CC=C21)C(=O)[O-]	REAL300013893947	0	49	-1.0	-48.67	378.91	4.78	-43.89
CCN(CC)C1=CC=C(CNC(=O)NCC(C(=O)[O-])C(C)C)C=C1F	REAL300013893948	0	52	-1.0	-47.13	412.88	6.67	-40.46
CCS(=O)(=O)N(C)C1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893949	0	52	-1.0	-54.89	405.70	4.63	-50.26
CCN(C1CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1)S(C)(=O)=O	REAL300013893950	0	52	-1.0	-55.15	399.57	4.43	-50.72
CC(C)C(CNC(=O)NCCNC(=O)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893951	0	45	-1.0	-49.45	370.32	4.26	-45.19
CC(C)C(CNC(=O)NCCCN(C(=O)C1CCC1)C1CC1)C(=O)[O-]	REAL300013893952	0	55	-1.0	-48.09	411.83	7.25	-40.84
CC(C)C(CNC(=O)NCCCNC1=CC=CC=C1)C(=O)[O-]	REAL300013893953	0	46	-1.0	-46.52	363.96	5.45	-41.07
CC(C)C(CNC(=O)N1CCC(NC2=CC=CC=C2)C1)C(=O)[O-]	REAL300013893954	0	47	-1.0	-49.98	370.01	7.06	-42.92
CC(C)C(CNC(=O)N1CCCN(C(=O)C2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893955	0	52	-1.0	-48.07	398.48	8.96	-39.11
CC(C)C(CNC(=O)NCC(O)C1=CC2=CC=CC=C2C=C1)C(=O)[O-]	REAL300013893956	0	48	-1.0	-50.54	389.01	5.48	-45.06
CC(C)C(CNC(=O)N(C)C(C)C1=CC=CC(O)=C1)C(=O)[O-]	REAL300013893957	0	45	-1.0	-50.20	350.69	5.33	-44.87
CC(C)C(CNC(=O)NCC1=CC=NC(OCC2CC2)=C1)C(=O)[O-]	REAL300013893958	0	48	-1.0	-47.86	394.22	4.83	-43.03
CC(C)C(CNC(=O)N1CCC(C(O)C2=CC=C(Cl)C=C2)CC1)C(=O)[O-]	REAL300013893959	0	52	-1.0	-49.41	413.24	7.65	-41.76
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=NC=CN1CC(C)CNC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893961	0	47	-1.0	-50.78	372.83	6.41	-44.37
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
COC1=CC=CC=C1C(=O)NNC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893962	0	43	-1.0	-50.05	351.38	5.10	-44.95
CC(C)C(CNC(=O)NCC(CC1=CC=CC=C1Cl)C(N)=O)C(=O)[O-]	REAL300013893963	0	48	-1.0	-55.64	392.59	4.13	-51.51
CC(C)C(CNC(=O)NCCC1=NC(C2=CC=C(Cl)C=C2)=NO1)C(=O)[O-]	REAL300013893964	0	46	-1.0	-48.07	397.47	5.65	-42.42
CCNS(=O)(=O)CCNC(=O)NCC(C(=O)[O-])C(C)C	REAL300013893965	0	42	-1.0	-55.21	353.70	-0.32	-55.53
CC(C)C(CNC(=O)NC(CC1=CC=CC=C1)C(=O)NC1=CC=CC=C1)C(=O)[O-]	REAL300013893966	0	55	-1.0	-52.66	431.09	8.13	-44.53
CC(C)C1=NOC(CCNC(=O)NCC(C(=O)[O-])C(C)C)=N1	REAL300013893967	0	45	-1.0	-48.23	363.73	3.17	-45.06
CC(C)C(CNC(=O)NCCS(=O)(=O)NCC1CCC1)C(=O)[O-]	REAL300013893968	0	49	-1.0	-54.94	401.94	1.73	-53.21
CC(C)C(CNC(=O)NCCCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300013893969	0	44	-1.0	-48.48	363.01	7.24	-41.24
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)NC1CCN(CCS(C)(=O)=O)CC1)C(=O)[O-]	REAL300013893971	0	52	-1.0	-54.90	406.30	1.10	-53.80
CC(C)C(CNC(=O)NCCOC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300013893972	0	44	-1.0	-49.05	365.44	6.05	-43.00
CC(C)C(CNC(=O)NCC(C)(C)NS(C)(=O)=O)C(=O)[O-]	REAL300013893973	0	45	-1.0	-52.66	348.47	0.35	-52.31
CC(C)C(CNC(=O)N(C)CCCOC1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300013893974	0	48	-1.0	-49.38	392.90	9.01	-40.37
COC1=CC=CC=C1OCCN(C)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893975	0	49	-1.0	-55.82	381.90	8.01	-47.81
CC(C)C(CNC(=O)N1CCCC1C1=CC=CC(F)=C1)C(=O)[O-]	REAL300013893976	0	45	-1.0	-49.45	360.84	9.29	-40.16
COC1=CC=CC(CC2CCCN2C(=O)NCC(C(=O)[O-])C(C)C)=C1	REAL300013893977	0	52	-1.0	-53.04	395.61	8.84	-44.20
CC1=CC=CC=C1OCCCN(C)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893978	0	51	-1.0	-52.64	402.50	9.10	-43.54
CC(C)C(CNC(=O)N(C)CCCOC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300013893979	0	48	-1.0	-48.52	393.17	9.01	-39.51
CC1=C(C2CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC2)C2=CC=CC=C2N1	REAL300013893980	0	55	-1.0	-49.87	412.11	10.09	-39.78
COC1=CC=C(N2CCCN(C(=O)NCC(C(=O)[O-])C(C)C)CC2)C=C1	REAL300013893981	0	54	-1.0	-47.81	400.03	7.92	-39.89
CC(C)C(CNC(=O)N1CCCN(C2=CC=C(F)C=C2)CC1)C(=O)[O-]	REAL300013893982	0	50	-1.0	-46.05	376.94	8.70	-37.35
CC(C)C(CNC(=O)N1CCCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300013893983	0	50	-1.0	-48.38	374.23	8.28	-40.10
C=CCN(CC1=CC=C(OC)C=C1)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893984	0	49	-1.0	-50.11	394.43	8.85	-41.26
CC(C)C(CNC(=O)N1CCN(C(=O)CCC2CCCCC2)CC1)C(=O)[O-]	REAL300013893985	0	61	-1.0	-47.61	441.08	9.80	-37.81
CCC(=O)N1CCCN(C(=O)NCC(C(=O)[O-])C(C)C)CC1	REAL300013893986	0	48	-1.0	-55.07	361.85	6.72	-48.35
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
CCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893988	0	44	-1.0	-47.21	384.03	9.96	-37.25
CC(C)C(CNC(=O)N1CCCN(C(=O)C2=CSC=C2)CC1)C(=O)[O-]	REAL300013893989	0	49	-1.0	-55.80	381.53	7.60	-48.20
COCCCN(CCOC)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893990	0	48	-1.0	-49.45	379.67	4.98	-44.47
CC(C)C(CNC(=O)N1CCCC(C(=O)NC2=CC=C(Cl)C=N2)C1)C(=O)[O-]	REAL300013893991	0	51	-1.0	-49.96	411.92	8.18	-41.78
CC(C)C(CNC(=O)N1CCC(C(=O)NC2=CC=C(Cl)C=N2)CC1)C(=O)[O-]	REAL300013893992	0	51	-1.0	-58.68	416.39	8.09	-50.59
CC(C)C(CNC(=O)N(C)CCCC1=CC(C2=CC=CC=C2)=NN1)C(=O)[O-]	REAL300013893993	0	54	-1.0	-51.66	427.37	9.58	-42.08
CC(C)C(CNC(=O)N1CCCC1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300013893994	0	48	-1.0	-48.12	374.67	9.60	-38.52
CC1=CC=CC(C2CCCN2C(=O)NCC(C(=O)[O-])C(C)C)=C1	REAL300013893995	0	48	-1.0	-51.94	375.84	9.89	-42.05
CCC1=C2NC=C(C3CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC3)C2=CC=C1	REAL300013893996	0	58	-1.0	-49.84	445.56	11.05	-38.79
CC1=CC=C(C(=O)N2CCN(C(=O)NCC(C(=O)[O-])C(C)C)CC2)S1	REAL300013893997	0	49	-1.0	-49.00	393.08	7.46	-41.54
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
CC1=CC=CC=C1C(C)N(C)C(=O)NCC(C(=O)[O-])C(C)C	REAL300013893999	0	47	-1.0	-46.09	352.21	8.81	-37.28
CC1=CC=C(C(C)N(C)C(=O)NCC(C(=O)[O-])C(C)C)C(C)=C1	REAL300013894000	0	50	-1.0	-48.50	381.31	9.54	-38.96