File: compounds.txt

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MOLREGNO	CHEMBLID	SYNONYMS	MAX_PHASE	MOLWEIGHT	ALOGP	PSA	HBA	HBD	RO5	RTB	RO3	ACD_MOST_APKA	ACD_MOST_BPKA	ACD_LOGP	ACD_LOGD	AROMATIC_RINGS	HEAVY_ATOMS	QED_WEIGHTED	HBA_LIPINSKI	HBD_LIPINSKI	NUM_LIPINSKI_RO5_VIOLATIONS	MW_MONOISOTOPIC	MOLECULAR_SPECIES	FULL_MOLFORMULA	CANONICAL_SMILES
77085	CHEMBL893	R-13423 | BRL-1702 | Dynapen | P-1011 | Dycill | Pathocil | Dicloxacillin Sodium | Dicloxacillin | Pathocill	4	470.33	2.96	138.03	6	2	0	4	N	2.44		3.1	-.63	2	30	.66	8	2	0	469.0266	ACID	C19H17Cl2N3O5S	Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl
77112	CHEMBL300653		0	378.44	.81	121.24	6	2	0	7	N	13.53		2.32	2.32	1	26	.54	7	2	0	378.1249	NEUTRAL	C18H22N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCCO
77271	CHEMBL52169		0	587.04	2.61	156.57	9	1	1	9	N	11.17	4.41	4.62	4.62	2	40	.27	11	1	1	586.1289	NEUTRAL	C27H27ClN4O7S	CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5ccccc5Cl)C3=O
77332	CHEMBL53241		0	485.55	1.43	130.54	8	1	0	9	N	13.5	4.41	3.3	3.29	1	34	.32	9	1	0	485.1621	NEUTRAL	C24H27N3O6S	CN1C=CCC(=C1)C(=O)OCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O
77334	CHEMBL301932		0	498.59	.8	133.35	7	2	0	9	N	13.54	4.76	2.35	2.35	1	35	.29	9	2	0	498.1937	NEUTRAL	C25H30N4O5S	CN1C=CCC(=C1)C(=O)NCCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O
77349	CHEMBL50587		0	531.58	1.36	149.01	10	1	1	10	N	11.65	4.41	2.42	2.42	1	37	.27	11	1	1	531.1675	NEUTRAL	C25H29N3O8S	COc1cccc(OC)c1C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)OCOC(=O)C4=CN(C)C=CC4
77368	CHEMBL52111		0	378.44	.81	121.24	6	2	0	7	N	13.53		2.32	2.32	1	26	.54	7	2	0	378.1249	NEUTRAL	C18H22N2O5S	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCCO
77552	CHEMBL295955		0	548.65	1.93	133.35	7	2	1	9	N	13.41	4.89	4.04	4.04	2	39	.28	9	2	0	548.2093	NEUTRAL	C29H32N4O5S	CN1Cc2ccccc2C(=C1)C(=O)NCCOC(=O)C3N4[C@H](SC3(C)C)[C@H](NC(=O)Cc5ccccc5)C4=O
77553	CHEMBL51718		0	574.69	2.41	133.34	7	2	1	10	N	13.52	4.76	3.91	3.91	2	41	.33	9	2	0	574.225	NEUTRAL	C31H34N4O5S	CN1C=CCC(=C1)C(=O)NCC(OC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c5ccccc5
77637	CHEMBL52291		0	512.62	1.18	133.35	7	2	1	9	N	13.53	4.77	2.7	2.7	1	36	.38	9	2	0	512.2093	NEUTRAL	C26H32N4O5S	CC(CNC(=O)C1=CN(C)C=CC1)OC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O
77654	CHEMBL51952		0	498.59	.8	133.35	7	2	0	9	N	13.54	4.76	2.35	2.35	1	35	.29	9	2	0	498.1937	NEUTRAL	C25H30N4O5S	CN1C=CCC(=C1)C(=O)NCCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O
77713	CHEMBL50727		0	485.55	1.43	130.54	8	1	0	9	N	13.5	4.41	3.3	3.29	1	34	.32	9	1	0	485.1621	NEUTRAL	C24H27N3O6S	CN1C=CCC(=C1)C(=O)OCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O
77891	CHEMBL53701		0	621.49	3.27	156.57	9	1	1	9	N	11.07	4.41	4.89	4.89	2	41	.25	11	1	1	620.0899	NEUTRAL	C27H26Cl2N4O7S	CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5c(Cl)cccc5Cl)C3=O
77894	CHEMBL431944		0	552.6	1.94	156.57	9	1	1	9	N	11.26	4.41	4.34	4.34	2	39	.28	11	1	1	552.1679	NEUTRAL	C27H28N4O7S	CN1C=CCC(=C1)C(=O)OCOC(=O)[C@@H]2N3C(SC2(C)C)C(NC(=O)c4c(C)onc4c5ccccc5)C3=O
79159	CHEMBL50817		0	574.6	.35	201.52	13	2	2	16	N	11.38		-1.27	-1.27	0	39	.15	14	2	1	574.1832	NEUTRAL	C24H34N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
79384	CHEMBL51555		0	602.65	1.47	201.52	13	2	2	17	N	11.17		-.41	-.41	0	41	.14	14	2	1	602.2145	NEUTRAL	C26H38N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
79436	CHEMBL430968		0	602.65	1.71	201.52	13	2	2	17	N	11.09		-.35	-.35	0	41	.14	14	2	1	602.2145	NEUTRAL	C26H38N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
79546	CHEMBL53501		0	654.73	2.73	201.53	13	2	2	17	N	11		1.03	1.03	0	45	.13	14	2	1	654.2458	NEUTRAL	C30H42N2O12S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)OC(C)OC(=O)OC3=CCCCC3)S[C@@H]4CCO[C@@H]4CNC(=O)OCOC(=O)C(C)C
79547	CHEMBL53667		0	616.68	1.85	201.52	13	2	2	17	N	11		-.06	-.06	0	42	.14	14	2	1	616.2302	NEUTRAL	C27H40N2O12S	CC(C)OC(=O)OC(C)OC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
79548	CHEMBL52580		0	600.68	1.85	192.3	12	2	2	16	N	11		-.03	-.03	0	41	.15	13	2	1	600.2353	NEUTRAL	C27H40N2O11S	CC(C)C(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)C(C)(C)C
79549	CHEMBL53959		0	588.62	1.3	201.52	13	2	2	17	N	11		-.76	-.76	0	40	.14	14	2	1	588.1989	NEUTRAL	C25H36N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)C(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
79571	CHEMBL50818		0	588.62	1.3	201.52	13	2	2	17	N	11.08		-.91	-.91	0	40	.14	14	2	1	588.1989	NEUTRAL	C25H36N2O12S	CCOC(=O)OCOC(=O)NCC1OCCC1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)C(C)C
79616	CHEMBL301135		0	588.62	1.29	201.52	13	2	2	18	N	11.05		-.61	-.61	0	40	.13	14	2	1	588.1989	NEUTRAL	C25H36N2O12S	CCCC(=O)OCOC(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)OCOC(=O)OCC
79911	CHEMBL50631		0	358.41	-4.41	158.61	8	4	0	6	N	4.27	9.47	-3.42	-5.93	0	24	.35	8	5	0	358.1199	ZWITTERION	C15H22N2O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3[C@@H](CN)O[C@@H]3CO
80008	CHEMBL299585		0																					C30H51N3O9S	CCN(C(C)C)C(C)C.C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)OCOC(=O)C(C)(C)C
80205	CHEMBL52528		0																					C28H49N3O7S	CCN(C(C)C)C(C)C.CC(C)C(=O)OCOC(=O)C1=C(SC2CCOC2CN)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
80238	CHEMBL52976		0	622.64	1.83	201.52	13	2	2	17	N	11.17		.33	.33	1	43	.15	14	2	1	622.1832	NEUTRAL	C28H34N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OCOC(=O)c3ccccc3)[C@H](C)C4[C@@H]([C@@H](C)O)C(=O)N14
80239	CHEMBL301139		0	616.68	1.89	201.52	13	2	2	17	N	12.07	.05	2.74	2.73	0	42	.14	14	2	1	616.2302	NEUTRAL	C27H40N2O12S	CCOC(=O)OCOC(=O)C1=C(S[C@@H]2CCO[C@@H]2CNC(=O)OC(C)OC(=O)C(C)(C)C)[C@H](C)C3[C@@H]([C@@H](C)O)C(=O)N13
80265	CHEMBL297921		0																					C28H47N3O9S	CCN(C(C)C)C(C)C.C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)OC(C)OC(=O)C
82219	CHEMBL384355		0																					C54H62F3N4O10PSi	C[C@@H](O[Si](C)(C)C)[C@@H]1[C@@H](CC(=O)COC(=O)C2=CN(CCF)c3c(F)c(N4CCN(C)CC4)c(F)cc3C2=O)N(C(=P(c5ccccc5)(c6ccccc6)c7ccccc7)C(=O)OCOC(=O)C(C)(C)C)C1=O
82598	CHEMBL52304		0	309.36	.42	87.07	5	2	0	5	N	4.85		-1.95	-4.44	0	22	.72	6	2	0	309.1576	ACID	C16H23NO5	COCC[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O
82607	CHEMBL53196		0	281.3	-.3	87.07	5	2	0	3	N	4.74		-2.57	-5.16	0	20	.69	6	2	0	281.1263	ACID	C14H19NO5	CO[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O
82629	CHEMBL54414		0	295.33	.02	98.07	5	3	0	4	N	4.84		-2.67	-5.17	0	21	.64	6	3	0	295.142	ACID	C15H21NO5	C[C@@H](O)[C@@H]1[C@H]2[C@H]3CC[C@H](CCO)CC3=C(N2C1=O)C(=O)O
83211	CHEMBL430960		0	545.55	-.09	258.08	11	4	2	6	N	2.46	2.03	-2.04	-6.05	2	37	.12	14	5	1	545.0787	ACID	C21H19N7O7S2	Cc1onc(c1)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O
83212	CHEMBL432869		0	541.56	-.38	244.94	11	4	2	6	N	2.46	4.55	-2.61	-6.61	2	37	.12	13	5	1	541.0838	ACID	C22H19N7O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5cccnc5
83364	CHEMBL53624	Ro-25-6833	0	546.5	.2	232.05	10	4	1	7	N	2.48	2.03	-.42	-4.43	1	36	.12	12	5	1	546.0603	ACID	C19H17F3N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O
83724	CHEMBL161	Rocefin | Rocephin | Ro-139904 | Ceftriaxone | Ceftriaxone Sodium	4	554.58	-.27	291.31	15	4	2	8	N	2.59	1.7	-.54	-5.32	1	36	.18	15	5	1	554.0461	ACID	C18H18N8O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=NN3C)O)\c4csc(N)n4
83791	CHEMBL293043		0	504.54	-.32	232.05	10	4	1	6	N	2.48	2.03	-1.17	-5.19	1	34	.13	12	5	1	504.0886	ACID	C20H20N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C5CC5)C4=O
83887	CHEMBL55650		0	602.61	1.43	221.05	10	3	1	10	N	2.46	1.71	2.79	-.98	1	40	.15	12	4	1	602.1229	ACID	C23H25F3N6O6S2	CC(C)CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\3/CCN(CC(F)(F)F)C3=O)\c4csc(N)n4
83928	CHEMBL293051		0	592.54	.64	221.05	10	3	1	10	N	2.46	1.52	1.71	-2.08	1	39	.09	12	4	1	592.0822	ACID	C21H20F4N6O6S2	Nc1nc(cs1)\C(=N\OCCF)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O
83965	CHEMBL54887		0	584.62	.76	241.28	11	4	2	8	N	2.48	2.03	.34	-3.68	2	40	.11	13	5	1	584.1148	ACID	C25H24N6O7S2	COc1cccc(CN2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O)c1
84011	CHEMBL291734		0	570.6	.75	241.28	11	4	2	7	N	2.48	2.03	-.72	-4.74	2	39	.12	13	5	1	570.0991	ACID	C24H22N6O7S2	COc1cccc(c1)N2CC\C(=C/C3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O)\c5csc(N)n5)C4=O)C(=O)O)\C2=O
84086	CHEMBL299747		0	585.57	.66	277.88	12	4	2	7	N	2.48	2.03	-.88	-4.9	2	40	.09	15	5	1	585.0737	ACID	C23H19N7O8S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5cccc(c5)[N+](=O)[O-]
84118	CHEMBL55985		0	614.62	1.64	221.05	10	3	1	9	N	2.46	1.74	2.86	-.91	1	41	.16	12	4	1	614.1229	ACID	C24H25F3N6O6S2	Nc1nc(cs1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)O)\C=C\5/CCN(CC(F)(F)F)C5=O
84141	CHEMBL417755		0	572.57	.29	272.52	12	6	3	6	N	2.46	2.03	-2.2	-6.22	2	39	.07	14	7	2	572.0784	ACID	C23H20N6O8S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccc(O)c(O)c5
84142	CHEMBL53564		0	556.57	.53	252.28	11	5	2	6	N	2.46	2.03	-1.6	-5.62	2	38	.11	13	6	2	556.0835	ACID	C23H20N6O7S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccc(O)cc5
84209	CHEMBL416841		0	522.51	-1.33	269.35	12	5	2	7	N	2.46	2.03	-1.73	-6.77	1	35	.09	14	6	2	522.0628	ACID	C19H18N6O8S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(=O)O)C4=O
84258	CHEMBL54607		0	502.52	.39	232.05	10	4	1	6	N	2.48	2.03	-1.33	-5.35	1	34	.1	12	5	1	502.0729	ACID	C20H18N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC#C)C4=O
84302	CHEMBL297912		0	586.56	.86	221.05	10	3	1	10	N	2.46	1.85	2.09	-1.66	1	39	.09	12	4	1	586.0916	ACID	C22H21F3N6O6S2	Nc1nc(cs1)\C(=N\OCC=C)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC(F)(F)F)C4=O
84308	CHEMBL52661		0	560.53	.24	221.05	10	3	1	8	N	2.46	1.7	1.42	-2.36	1	37	.17	12	4	1	560.076	ACID	C20H19F3N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\3/CCN(CC(F)(F)F)C3=O)\c4csc(N)n4
84506	CHEMBL299551		0	546.54	-1.49	286.52	13	5	2	7	N	2.46	2.03	-3.5	-8.24	2	37	.09	16	6	2	546.0852	ACID	C19H18N10O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(Cc5nn[nH]n5)C4=O
84624	CHEMBL927	Cefdinir | Omnicef | FK-482 | Cefzon | CI-983	4	395.41	-.17	211.74	9	4	0	5	N	2.82	2.03	-1.78	-5.48	1	26	.23	10	5	0	395.0358	ACID	C14H13N5O5S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C
84669	CHEMBL55283		0	504.54	-.19	232.05	10	4	1	7	N	2.48	2.03	-.65	-4.67	1	34	.1	12	5	1	504.0886	ACID	C20H20N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC=C)C4=O
84750	CHEMBL55252		0	518.57	.01	232.05	10	4	1	7	N	2.48	2.03	-.66	-4.68	1	35	.12	12	5	1	518.1042	ACID	C21H22N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(CC5CC5)C4=O
84754	CHEMBL433277		0	480.47	-1	252.28	11	5	1	5	N	2.48	2.03	-2.41	-6.42	1	32	.09	13	6	2	480.0522	ACID	C17H16N6O7S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(O)C4=O
84802	CHEMBL54324		0	464.48	-1.01	240.84	10	5	0	5	N	2.46	2.03	-2.89	-6.9	1	31	.12	12	6	2	464.0573	ACID	C17H16N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCNC4=O
84858	CHEMBL298898		0	526.54	.45	232.05	10	4	1	6	N	2.43	2.03	-1.24	-5.26	2	36	.13	12	5	1	526.0729	ACID	C22H18N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C/4\CN(C4=O)c5ccccc5
84885	CHEMBL53736		0	554.6	1.23	232.05	10	4	1	6	N	2.48	2.03	-.62	-4.64	2	38	.13	12	5	1	554.1042	ACID	C24H22N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCCN(C4=O)c5ccccc5
84886	CHEMBL56619		0	540.57	.77	232.05	10	4	1	6	N	2.48	2.03	-.96	-4.98	2	37	.13	12	5	1	540.0886	ACID	C23H20N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN(C4=O)c5ccccc5
84922	CHEMBL54772		0	526.54	.45	232.05	10	4	1	6	N	2.43	2.03	-1.24	-5.26	2	36	.13	12	5	1	526.0729	ACID	C22H18N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CN(C4=O)c5ccccc5
86789	CHEMBL56354		0	403.48	-1.39	166.27	6	3	0	4	N	3.12	6.97	1.75	-1.48	2	27	.53	7	4	0	403.066	ACID	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)C(N)c3csc4ccccc34)C2=O)C(=O)O
87595	CHEMBL301897		0	409.5	-1.56	194.51	6	3	0	4	N	3.11	6.26	2.03	-1.48	2	26	.51	7	4	0	409.0225	ACID	C16H15N3O4S3	CC1=C(N2C(SC1)C(NC(=O)C(N)c3cc4ccsc4s3)C2=O)C(=O)O
87632	CHEMBL56133		0	353.42	.58	152.27	6	3	0	5	N	3.12	1.19	.46	-3.18	1	23	.66	7	3	0	353.0504	ACID	C14H15N3O4S2	CC1=C(N2[C@H](SC1)[C@H](NC(=O)CNc3cccs3)C2=O)C(=O)O
87663	CHEMBL56317		0	430.48	-2.85	158.34	7	3	0	4	N	3.12	6.82	1.23	-2.06	1	30	.43	9	4	0	430.1311	ACID	C20H22N4O5S	CC(=O)N1CCc2cc(ccc12)C(N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C
87677	CHEMBL294872		0	417.5	-.91	166.27	6	3	0	4	N	3.12	6.8	2.29	-1.01	2	28	.55	7	4	0	417.0817	ACID	C19H19N3O4S2	CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4c(C)csc34)C2=O)C(=O)O
87688	CHEMBL293507		0	409.5	-1.15	194.51	6	3	0	4	N	3.11	6.24	2.03	-1.48	2	26	.53	7	4	0	409.0225	ACID	C16H15N3O4S3	CC1=C(N2C(SC1)C(NC(=O)C(N)c3cc4sccc4s3)C2=O)C(=O)O
87723	CHEMBL55601		0	403.48	-1.39	166.27	6	3	0	4	N	3.12	6.77	1.38	-1.94	2	27	.53	7	4	0	403.066	ACID	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4sccc4c3)C2=O)C(=O)O
87730	CHEMBL436555		0	403.48	-1.39	166.27	6	3	0	4	N	3.12	6.76	1.64	-1.69	2	27	.53	7	4	0	403.066	ACID	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4sccc34)C2=O)C(=O)O
90279	CHEMBL294383		0	554.42	2.66	176.49	9	2	1	9	N	2.47	3.11	2.07	-1.65	2	35	.27	9	2	0	552.9936	ACID	C22H17Cl2N3O6S2	OC(=O)C1=C(COC(=O)c2cccnc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
90360	CHEMBL300376		0	569.46	3.41	167.48	8	2	1	9	N	2.47		-.97	-.37	2	36	.2	9	2	0	568.0171	ACID	C23H20Cl2N3O6S2	C[n+]1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
90389	CHEMBL58965		0	569.46	3.41	167.48	8	2	1	9	N	2.47		-.97	-.37	2	36	.2	9	2	0	568.0171	ACID	C23H20Cl2N3O6S2	C[n+]1cccc(c1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
91288	CHEMBL58641		0	596.5	3.97	166.84	9	2	1	10	N	2.57	2.28	3.28	-.44	2	38	.23	9	2	0	595.0405	ACID	C25H23Cl2N3O6S2	CN(C)c1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
91305	CHEMBL60629		0	553.43	3.81	163.6	8	2	1	9	N	2.62		3.41	-.31	2	35	.27	8	2	0	551.9983	ACID	C23H18Cl2N2O6S2	OC(=O)C1=C(COC(=O)c2ccccc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
91316	CHEMBL293327		0	567.46	4.29	163.6	8	2	1	9	N	2.55		3.92	.21	2	36	.26	8	2	0	566.014	ACID	C24H20Cl2N2O6S2	Cc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
91317	CHEMBL58896		0	491.37	2.14	163.6	8	2	0	8	N	2.67		1.71	-2	1	30	.32	8	2	0	489.9827	ACID	C18H16Cl2N2O6S2	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C2=O)C(=O)O
91343	CHEMBL61202		0	598.43	3.7	209.42	10	2	1	10	N	2.51		3.2	-.52	2	38	.13	11	2	1	596.9834	ACID	C23H17Cl2N3O8S2	OC(=O)C1=C(COC(=O)c2ccc(cc2)[N+](=O)[O-])CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
91456	CHEMBL59021		0	611.47	3.57	189.9	10	2	1	11	N	2.53		3.22	-.5	2	39	.16	10	2	0	610.0038	ACID	C25H20Cl2N2O8S2	CC(=O)Oc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
91477	CHEMBL57234		0	578.44	3.69	187.39	9	2	1	9	N	2.51		2.8	-.92	2	37	.25	9	2	0	576.9936	ACID	C24H17Cl2N3O6S2	OC(=O)C1=C(COC(=O)c2ccc(cc2)C#N)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
91550	CHEMBL58804		0	554.42	2.66	176.49	9	2	1	9	N	2.47	3.08	2.06	-1.66	2	35	.27	9	2	0	552.9936	ACID	C22H17Cl2N3O6S2	OC(=O)C1=C(COC(=O)c2ccncc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
91585	CHEMBL58805		0	569.43	3.56	183.83	9	3	1	9	N	2.55		3.16	-.62	2	36	.23	9	3	0	567.9932	ACID	C23H18Cl2N2O7S2	OC(=O)C1=C(COC(=O)c2ccc(O)cc2)CSC3[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C(=O)N13
91628	CHEMBL294572		0	610.49	2.93	192.7	9	3	1	10	N	2.54		2.69	-1.02	2	39	.21	10	3	0	609.0198	ACID	C25H21Cl2N3O7S2	CC(=O)Nc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
91919	CHEMBL293279		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
91954	CHEMBL61858		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@H]2[C@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92087	CHEMBL61474		0	371.47	5.55	29.54	2	0	1	7	N			6.07	6.07	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)[C@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccccc4
92088	CHEMBL62191		0	371.47	5.55	29.54	2	0	1	7	N			6.07	6.07	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccccc4
92089	CHEMBL303353	SCH-51812	0	371.47	5.55	29.54	2	0	1	7	N			6.07	6.07	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4
92090	CHEMBL61881		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@H]2[C@@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92116	CHEMBL431330		0	583.46	3.79	172.83	9	2	1	10	N	2.55		3.69	-.03	2	37	.24	9	2	0	582.0089	ACID	C24H20Cl2N2O7S2	COc1ccc(cc1)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O
92184	CHEMBL417237		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@H]2[C@@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92188	CHEMBL291956		0	401.5	5.53	38.77	3	0	1	8	N		.33	5.93	5.93	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)C2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
92227	CHEMBL60645		0	371.47	5.55	29.54	2	0	1	7	N			6.07	6.07	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)[C@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4
92378	CHEMBL300788		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@H]2[C@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92379	CHEMBL291947		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92421	CHEMBL291740		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@H]([C@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
92422	CHEMBL58944		0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@H]([C@@H](O)CCc3ccccc3)C(=O)N2c4ccccc4
93609	CHEMBL59499		0	367.81	.34	138.03	6	3	0	4	N	1.96	4.56	-.76	-4.5	1	24	.52	7	4	0	367.0394	ACID	C15H14ClN3O4S	Nc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1
93610	CHEMBL293958		0	352.79	1.09	112.01	5	2	0	4	N	1.96		.42	-3.32	1	23	.79	6	2	0	352.0285	ACID	C15H13ClN2O4S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
93646	CHEMBL59718		0	403.24	1.55	121.24	6	2	0	5	N	1.95		1.98	-1.76	1	25	.72	7	2	0	401.9844	ACID	C15H12Cl2N2O5S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12
93685	CHEMBL293368		0	413.79	.78	167.05	8	2	0	6	N	1.95		1.17	-2.58	1	27	.39	10	2	0	413.0084	ACID	C15H12ClN3O7S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(cc3)[N+](=O)[O-])C(=O)N12
93773	CHEMBL60159		0	375.81	-.27	178.87	8	3	0	5	N	1.95	1.21	-.27	-4.01	1	23	.46	9	3	0	374.9863	ACID	C11H10ClN5O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3nc[nH]n3)C(=O)N12
93788	CHEMBL61866		0	412.84	1.06	130.47	7	2	0	6	N	1.96		-.69	-4.44	1	27	.67	8	2	0	412.0496	ACID	C17H17ClN2O6S	COc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1OC
93826	CHEMBL58867		0	424.88	.97	179.16	7	3	0	4	N	1.95	3.88	.13	-3.61	2	27	.61	8	4	0	424.0067	ACID	C16H13ClN4O4S2	Nc1nc2cc(CC(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)O)Cl)ccc2s1
93827	CHEMBL291480		0	374.82	-.23	179.16	7	3	0	4	N	1.95	3.73	-.03	-3.77	1	23	.61	8	4	0	373.991	ACID	C12H11ClN4O4S2	Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cs1
93849	CHEMBL59893		0	398.82	.87	130.47	7	2	0	6	N	1.95		1.1	-2.65	1	26	.68	8	2	0	398.0339	ACID	C16H15ClN2O6S	COc1ccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1
93850	CHEMBL61923		0	396.8	.65	138.31	7	2	0	6	N	1.95		.68	-3.06	1	26	.53	8	2	0	396.0183	ACID	C16H13ClN2O6S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(C=O)cc3)C(=O)N12
93853	CHEMBL294026		0	390.83	-.48	204.9	9	4	0	5	N	1.95	2.98	-.06	-3.8	1	24	.38	10	5	0	389.9972	ACID	C11H11ClN6O4S2	Nc1n[nH]c(SCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)n1
93862	CHEMBL59066		0	391.87	.44	178.44	7	2	0	5	N	1.95	1.55	.81	-2.93	1	23	.54	7	2	0	390.9522	ACID	C12H10ClN3O4S3	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3nccs3)C(=O)N12
93920	CHEMBL302873		0	368.79	.85	132.24	6	3	0	4	N	1.96		-.23	-3.97	1	24	.68	7	3	0	368.0234	ACID	C15H13ClN2O5S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(O)cc3)C(=O)N12
93923	CHEMBL61617		0	462.09	.9	150.92	7	2	0	5	N	1.95		-.29	-4.03	1	26	.49	9	2	0	459.897	ACID	C12H8Cl4N4O5S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C(=O)N12
93924	CHEMBL291445		0	443.32	2.61	140.24	5	2	0	4	N	1.96		2.09	-1.65	2	27	.7	6	2	0	441.9616	ACID	C17H12Cl2N2O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc4ccc(Cl)cc34)C(=O)N12
93936	CHEMBL303567		0	457.67	.22	160.15	8	2	0	6	N	2.58		-.83	-4.54	1	27	.45	10	2	0	455.9465	ACID	C13H11Cl3N4O6S	COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C2=O)C(=O)O
94036	CHEMBL292172		0	453.75	2.78	137.3	6	2	0	5	N	1.95		1.85	-1.9	1	26	.52	6	2	0	451.9226	ACID	C15H11Cl3N2O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)CSc3cc(Cl)ccc3Cl)C(=O)N12
94116	CHEMBL60336		0	384.79	.65	141.47	7	3	0	5	N	1.95		.4	-3.34	1	25	.63	8	3	0	384.0183	ACID	C15H13ClN2O6S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccc(O)cc3)C(=O)N12
94161	CHEMBL302849		0	364.37	.21	130.47	7	2	0	6	N	2.58		.67	-3.04	1	25	.69	8	2	0	364.0729	ACID	C16H16N2O6S	COC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
94164	CHEMBL303781		0	394.25	.85	153.13	6	2	0	4	N	1.95		.05	-3.69	1	23	.72	7	2	0	392.9412	ACID	C12H9Cl2N3O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc(Cl)n3)C(=O)N12
94165	CHEMBL60259		0	373.84	.23	153.13	6	2	0	4	N	1.95	2.12	-1.44	-5.18	1	23	.72	7	2	0	372.9958	ACID	C13H12ClN3O4S2	Cc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cs1
94172	CHEMBL59899		0	334.35	.52	121.24	6	2	0	5	N	3		-.15	-3.81	1	23	.76	7	2	0	334.0623	ACID	C15H14N2O5S	OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
94199	CHEMBL305122		0	360.38	1.03	121.24	6	2	0	6	N	2.81		.56	-3.13	1	25	.73	7	2	0	360.078	ACID	C17H16N2O5S	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12)C=C
94204	CHEMBL291460		0	358.82	.75	140.24	5	2	0	4	N	1.96		.19	-3.55	1	22	.76	6	2	0	357.9849	ACID	C13H11ClN2O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccsc3)C(=O)N12
152	CHEMBL6311		0	315.34	-.04	117.2	6	1	0	4	N	2.57		.52	-3.19	0	21	.57	7	1	0	315.0777	ACID	C13H17NO6S	CC(=O)\C=C\CC1[C@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O
192	CHEMBL267627		0	344.38	-.61	123.43	6	1	0	5	N	2.74		-.33	-4.03	0	23	.4	8	1	0	344.1042	ACID	C14H20N2O6S	CON(C)C(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)[S+]2[O-])C1=O
193	CHEMBL6286		0	301.32	-.12	117.2	6	1	0	4	N	2.55		.68	-3.04	0	20	.44	7	1	0	301.062	ACID	C12H15NO6S	CC1(C)[C@@H](N2[C@@H](C(C\C=C\C=O)C2=O)S1(=O)=O)C(=O)O
194	CHEMBL403	Sulbactam Benzathine | CP-45899-2 | CP-45899-99 | Sulbactam Sodium | CP-45899 | CP-458992 | Sulbactam	4	233.24	-.67	100.13	5	1	0	1	N	2.62		.39	-3.33	0	15	.61	6	1	0	233.0358	ACID	C8H11NO5S	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
200	CHEMBL6301		0	315.34	-.04	117.2	6	1	0	4	N	2.57		.52	-3.19	0	21	.57	7	1	0	315.0777	ACID	C13H17NO6S	CC(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O
201	CHEMBL6309		0	331.34	.09	126.43	7	1	0	5	N	2.55		1.19	-2.53	0	22	.43	8	1	0	331.0726	ACID	C13H17NO7S	COC(=O)\C=C\CC1[C@@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O
207	CHEMBL404	Tazobactam | Tazocillin | CL-307579 | Tazobactam sodium | YTR-830H | CL-298741	4	300.29	-1.19	130.83	7	1	0	3	N	2.33	.85	.6	-3.13	1	20	.69	9	1	0	300.0528	ACID	C10H12N4O5S	C[C@]1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O
208	CHEMBL6261		0	397.45	-3.14	142.86	8	2	0	5	N	2.54	9.85	.19	-2.31	1	27	.5	10	2	0	397.142	ZWITTERION	C16H23N5O5S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC4CCCN4)nn3)C2=O)S1(=O)=O)C(=O)O
209	CHEMBL6281		0	406.41	.8	151.06	8	2	0	4	N	2.54	.14	.66	-3.1	2	28	.71	10	2	0	406.0947	ACID	C17H18N4O6S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(O)cc4)C2=O)S1(=O)=O)C(=O)O
214	CHEMBL6292		0	408.4	1.25	130.83	7	1	0	4	N	2.54		1.29	-2.43	2	28	.75	9	1	0	408.0904	ACID	C17H17FN4O5S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(F)cc4)C2=O)S1(=O)=O)C(=O)O
215	CHEMBL267863		0	405.43	.3	156.85	8	2	0	4	N	2.54	2.71	.26	-3.46	2	28	.54	10	3	0	405.1107	ACID	C17H19N5O5S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccc(N)cc4)C2=O)S1(=O)=O)C(=O)O
216	CHEMBL263882		0	463.51	-2.15	177.08	9	3	0	7	N	2.54	7.96	.73	-1.86	2	32	.39	11	4	1	463.1526	ACID	C20H25N5O6S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(CC(N)Cc4ccc(O)cc4)nn3)C2=O)S1(=O)=O)C(=O)O
226	CHEMBL6220		0	390.41	1.05	130.83	7	1	0	4	N	2.54		1.3	-2.42	2	27	.77	9	1	0	390.0998	ACID	C17H18N4O5S	CC1(C)[C@@H](N2[C@@H]([C@H](Cc3cn(nn3)c4ccccc4)C2=O)S1(=O)=O)C(=O)O
227	CHEMBL267626		0	298.31	.11	123.92	6	1	0	3	N	2.55		.56	-3.16	0	20	.58	7	1	0	298.0623	ACID	C12H14N2O5S	CC1(C)[C@@H](N2[C@H](C(C\C=C\C#N)C2=O)S1(=O)=O)C(=O)O
228	CHEMBL6221		0	331.34	.09	126.43	7	1	0	5	N	2.55		1.19	-2.53	0	22	.43	8	1	0	331.0726	ACID	C13H17NO7S	COC(=O)\C=C\CC1[C@H]2N([C@@H](C(=O)O)C(C)(C)S2(=O)=O)C1=O
875	CHEMBL6634		0	347.39	-2.26	138.03	6	3	0	4	N	3.12	6.84	.35	-2.94	1	24	.53	7	4	0	347.094	ACID	C16H17N3O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O
917	CHEMBL268413		0	907.29	.97	307.51	18	6	3	12	N	11.29	3.34	5.22	1.64	2	62	.08	20	6	2	906.192	NEUTRAL	C40H43ClN2O18S	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](NC(=O)OCC6=C(N7[C@H]([C@H](Cl)C7=O)S(=O)(=O)C6)C(=O)OC(C)(C)C)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
1150	CHEMBL266087		0	321.78	1.08	89.13	5	0	0	3	N			-.42	-.42	0	20	.44	6	0	0	321.0438	NEUTRAL	C12H16ClNO5S	CC1=C(N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
1615	CHEMBL29	Penicillin Potassium G, Crystalline | Penicillin G Potassium | Benzylpenicillin Benzathine | Benzathine Benzylpenicillin | Benzylpenicillin Potassium | Penicillin G Benzathine | Benzylpenicillin Sodium | E705 | E706 | E708 | Pentids | Scotcil | Bicillin | Cilloral | Liquapen | Permapen | Pfizerpen | Penicillin | Benzethacil | Pfizerpen G | Bicillin L-A | Penicillin G | Penicillin-2 | Pfizerpen-AS | Pentids '200' | Pentids '250' | Pentids '400' | Pentids '800' | Benzylpenicillin | Penicillin Calcium | Penicillin G Sodium | Benzathine Penicillin | Benethamine Penicillin | Penicillin G Sodium, Crystalline	4	334.39	1.12	112.01	5	2	0	4	N	2.45		1.92	-1.81	1	23	.8	6	2	0	334.0987	ACID	C16H18N2O4S	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
4288	CHEMBL8530		0	574	1.78	167.84	9	2	1	11	N	2.67		1.92	-1.79	2	39	.23	11	2	1	573.0973	ACID	C26H24ClN3O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)c4ccccc4)C2=O)C(=O)O
4332	CHEMBL8716		0	603.04	1.69	179.87	9	3	1	12	N	2.68		2.11	-1.6	2	41	.19	12	3	1	602.1238	ACID	C27H27ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)NCc4ccccc4)C2=O)C(=O)O
4343	CHEMBL266593		0	539.56	1.11	167.84	9	2	1	11	N	2.67		1.34	-2.37	2	38	.24	11	2	1	539.1362	ACID	C26H25N3O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)c4ccccc4)C2=O)C(=O)O
4397	CHEMBL428303		0	574	1.78	167.84	9	2	1	11	N	2.67		1.88	-1.82	2	39	.23	11	2	1	573.0973	ACID	C26H24ClN3O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)c4ccccc4)C2=O)C(=O)O
4431	CHEMBL266272		0	574	1.78	167.84	9	2	1	11	N	2.67		1.97	-1.74	2	39	.23	11	2	1	573.0973	ACID	C26H24ClN3O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)c4ccccc4)C2=O)C(=O)O
4460	CHEMBL8864		0	603.04	1.69	179.87	9	3	1	12	N	2.68		2.15	-1.56	2	41	.19	12	3	1	602.1238	ACID	C27H27ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)NCc4ccccc4)C2=O)C(=O)O
4499	CHEMBL8867		0	367.81	-2.33	138.03	6	3	0	4	N	1.95	6.84	.14	-3.01	1	24	.51	7	4	0	367.0394	ACID	C15H14ClN3O4S	NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
4500	CHEMBL466		0	424.39	-.4	199.06	9	3	0	8	N	2.59		.26	-3.48	1	29	.28	12	4	1	424.0689	ACID	C16H16N4O8S	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3
4540	CHEMBL417786		0	568.6	1.03	179.87	9	3	1	12	N	2.68		1.56	-2.15	2	40	.19	12	3	1	568.1628	ACID	C27H28N4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)NCc4ccccc4)C2=O)C(=O)O
4553	CHEMBL8502		0	589.02	1.69	179.87	9	3	1	11	N	2.68	.32	1.96	-1.74	2	40	.2	12	3	1	588.1082	ACID	C26H25ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3Cl)C(=O)Nc4ccccc4)C2=O)C(=O)O
4613	CHEMBL8774		0	589.02	1.69	179.87	9	3	1	11	N	2.68	.32	2	-1.71	2	40	.2	12	3	1	588.1082	ACID	C26H25ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccc(Cl)cc3)C(=O)Nc4ccccc4)C2=O)C(=O)O
4614	CHEMBL268179		0	589.02	1.69	179.87	9	3	1	11	N	2.68	.32	2.05	-1.66	2	40	.2	12	3	1	588.1082	ACID	C26H25ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)Nc4ccccc4)C2=O)C(=O)O
4630	CHEMBL266332		0	554.57	1.02	179.87	9	3	1	11	N	2.68	.33	1.42	-2.29	2	39	.21	12	3	1	554.1471	ACID	C26H26N4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3ccccc3)C(=O)Nc4ccccc4)C2=O)C(=O)O
4633	CHEMBL8851		0	603.04	1.69	179.87	9	3	1	12	N	2.68		2.2	-1.51	2	41	.19	12	3	1	602.1238	ACID	C27H27ClN4O8S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CN(OCc3cccc(Cl)c3)C(=O)NCc4ccccc4)C2=O)C(=O)O
5056	CHEMBL9204		0	185.18	-1.36	70	4	2	0	2	N	13.43		-1.49	-1.49	0	13	.52	5	2	0	185.0688	NEUTRAL	C8H11NO4	OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1CO
7345	CHEMBL10695		0	279.24	-1.02	109.36	6	1	0	3	N	2.84		-2.02	-5.71	0	18	.66	7	1	0	279.0213	ACID	C9H10FNO6S	CO[C@@H]1C2N(C1=O)C(=C(CF)CS2(=O)=O)C(=O)O
7352	CHEMBL10210		0	319.29	-1.58	135.66	8	1	0	5	N	2.88		-2.49	-6.17	0	21	.47	9	1	0	319.0362	ACID	C11H13NO8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)O
7353	CHEMBL10689		0	101.1	-1.04	40.54	2	1	0	1	Y	13.41		-1.39	-1.39	0	7	.43	3	1	0	101.0477	NEUTRAL	C4H7NO2	OCN1CCC1=O
7517	CHEMBL10421		0	205.21	1	46.61	3	0	0	4	N			1.22	1.22	1	15	.54	4	0	0	205.0739	NEUTRAL	C11H11NO3	O=C(OCN1CCC1=O)c2ccccc2
7523	CHEMBL275070		0	313.37	3.39	71.91	4	0	0	6	N			3.47	3.47	2	22	.61	4	0	0	313.0773	NEUTRAL	C17H15NO3S	O=C(OCN1C(CC1=O)Sc2ccccc2)c3ccccc3
7524	CHEMBL273937		0	289.37	3.15	46.61	3	0	0	7	N			3.06	3.06	1	21	.57	4	0	0	289.1678	NEUTRAL	C17H23NO3	CC(C)Cc1ccc(cc1)C(C)C(=O)OCN2CCC2=O
7536	CHEMBL11012		0	345.37	2.37	89.13	5	0	0	6	N			2.11	2.11	2	24	.59	6	0	0	345.0671	NEUTRAL	C17H15NO5S	O=C(OCN1C(CC1=O)S(=O)(=O)c2ccccc2)c3ccccc3
7561	CHEMBL10712		0	354.38	3.46	97.94	5	0	0	6	N		.73	3.78	3.78	3	25	.5	6	0	0	354.0674	NEUTRAL	C18H14N2O4S	O=C(OCN1C(CC1=O)Sc2oc3ccccc3n2)c4ccccc4
12100	CHEMBL273704		0	409.42	-.06	184.67	9	3	0	8	N	3.49	1.76	-.4	-3.96	1	28	.23	11	4	1	409.1056	ACID	C16H19N5O6S	CCCCO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
12105	CHEMBL528	Ceftix | FK-749 | Ceftizoxime Sodium | SK&F-88373-Z | SK&F-88373Z | Ceftizoxime | FR-13749 | Cefizox | Epocelin | Eposerin	4	383.4	-.64	200.74	9	3	0	5	N	2.99	1.7	-.65	-4.35	1	25	.34	10	4	0	383.0358	ACID	C13H13N5O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
12137	CHEMBL416891		0	335.27	-.67	130.66	7	2	0	5	N	3.48		-1.01	-4.55	1	24	.41	10	2	0	335.0753	ACID	C14H13N3O7	CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3occc3
12138	CHEMBL13445		0	391.36	-.2	184.67	9	3	0	6	N	3.47	1.27	-1.85	-5.48	1	27	.19	11	4	1	391.0587	ACID	C15H13N5O6S	Nc1nc(cs1)\C(=N\OCC#C)\C(=O)N[C@H]2[C@H]3OCC=C(N3C2=O)C(=O)O
12144	CHEMBL12904		0	393.37	-.77	184.67	9	3	0	7	N	3.48	1.84	-1.26	-4.8	1	27	.18	11	4	1	393.0743	ACID	C15H15N5O6S	Nc1nc(cs1)\C(=N\OCC=C)\C(=O)N[C@H]2[C@H]3OCC=C(N3C2=O)C(=O)O
12151	CHEMBL276033		0	381.36	-1.04	184.67	9	3	0	6	N	3.49	1.78	-1.42	-4.97	1	26	.31	11	4	1	381.0743	ACID	C14H15N5O6S	CCO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
12183	CHEMBL13491		0	367.34	-1.39	184.67	9	3	0	5	N	3.48	1.7	-1.93	-5.49	1	25	.32	11	4	1	367.0587	ACID	C13H13N5O6S	CO\N=C(\C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)/c3csc(N)n3
12184	CHEMBL275796		0	345.31	-.07	117.53	7	2	0	5	N	3.48		-.59	-4.13	1	25	.44	9	2	0	345.0961	ACID	C16H15N3O6	CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3ccccc3
12219	CHEMBL12887		0	367.34	-1.39	184.67	9	3	0	5	N	3.48	1.7	-1.93	-5.49	1	25	.32	11	4	1	367.0587	ACID	C13H13N5O6S	CO\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
12220	CHEMBL268287		0	395.39	-.66	184.68	9	3	0	6	N	3.5	2.01	-1.06	-4.61	1	27	.32	11	4	1	395.09	ACID	C15H17N5O6S	CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2OCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
12235	CHEMBL13407		0	513.63	5.78	125.07	6	1	2	7	N		2.66	5.82	5.82	4	36	.25	6	1	1	513.1181	NEUTRAL	C28H23N3O3S2	CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4s3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12240	CHEMBL13156		0	610.71	4.7	181.52	10	2	1	10	N	11.19	6.09	3.84	3.8	5	43	.13	11	2	1	610.1569	NEUTRAL	C30H26N8O3S2	Cn1nnnc1SCC2=C(N3C(SC2)[C@H](Nc4nc5ccccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7
12241	CHEMBL273833		0	626.71	4.46	201.74	11	3	2	10	N	8.86	6.46	3.2	3.08	5	44	.11	12	3	1	626.1518	NEUTRAL	C30H26N8O4S2	Cn1nnnc1SCC2=C(N3C(SC2)[C@H](Nc4nc5cc(O)ccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7
12242	CHEMBL267314		0	572.61	4.7	138.92	8	2	1	10	N	9.76	5.48	4.39	4.38	4	41	.21	9	2	0	572.153	NEUTRAL	C30H25FN4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(F)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12249	CHEMBL13310		0	506.57	2.25	134.63	9	2	1	10	N		8.84	2.42	1.07	2	36	.37	9	2	0	506.1624	BASE	C26H26N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC3=NCCN3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
12375	CHEMBL13612		0	560.64	4.16	167.15	8	2	1	10	N		8.57	4.01	2.57	4	39	.22	9	2	0	560.1188	BASE	C28H24N4O5S2	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cscc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12405	CHEMBL276245		0	598.63	4.13	176.21	10	3	1	11	N	3.12	6.28	4.09	1.18	4	43	.17	11	3	1	598.1522	ACID	C31H26N4O7S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)C(=O)O)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12406	CHEMBL269426		0	583.66	3.6	164.94	9	3	1	11	N	10.95	8.75	3.4	1.95	4	42	.18	10	4	0	583.1889	BASE	C31H29N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CN)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12416	CHEMBL267784		0	626.77	5.58	191.94	9	2	2	10	N	11.19	6.09	4.84	4.8	5	43	.11	9	2	1	626.1229	NEUTRAL	C31H26N6O3S3	Cc1nnc(SCC2=C(N3C(SC2)[C@H](Nc4nc5ccccc5[nH]4)C3=O)C(=O)OC(c6ccccc6)c7ccccc7)s1
12419	CHEMBL269315		0	458.53	2.44	128.06	8	1	0	8	N		6.16	3.14	3.12	2	32	.47	9	1	0	458.1624	NEUTRAL	C22H26N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4n3C)C2=O)C(=O)OC(C)(C)C
12420	CHEMBL276269		0	500.61	3.79	128.06	8	1	1	9	N		4.97	4.73	4.73	2	35	.41	9	1	0	500.2093	NEUTRAL	C25H32N4O5S	CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4n3CC(=O)OC(C)(C)C)C2=O)C(=O)OC(C)(C)C
12426	CHEMBL13433		0	452.55	.19	177.23	11	2	1	8	N		8.84	1.09	-.26	1	30	.31	11	2	1	452.1413	BASE	C17H24N8O3S2	Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC4=NCCN4)C3=O)C(=O)OC(C)(C)C
12435	CHEMBL13731		0	556.63	4.09	148.78	9	4	1	8	N	9.63	7.99	3.28	2.66	3	40	.18	9	4	0	556.178	NEUTRAL	C30H28N4O5S	CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccc(O)c(O)c4)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12436	CHEMBL13734		0	549.64	4.45	132.11	8	2	1	8	N		7.71	4.01	3.54	3	40	.31	8	2	0	549.1835	NEUTRAL	C31H27N5O3S	CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccc(cc4)C#N)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12440	CHEMBL13545		0	468.62	1.07	187.65	10	2	0	8	N		8.84	2.09	.74	1	30	.32	9	2	0	468.1072	BASE	C18H24N6O3S3	Cc1nnc(SCC2=C(N3C(SC2)[C@H](NC4=NCCN4)C3=O)C(=O)OC(C)(C)C)s1
12459	CHEMBL275939		0	570.62	4.26	159.15	9	3	1	10	N	8.86	6.46	3.61	3.49	4	41	.19	10	3	0	570.1573	NEUTRAL	C30H26N4O6S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(O)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12464	CHEMBL13694		0	496.58	5.21	112.62	6	2	1	7	N	11.19	6.09	4.6	4.56	4	36	.27	7	2	1	496.1569	NEUTRAL	C28H24N4O3S	CC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12465	CHEMBL530	Amdinocillin | Mecillinam | Ro-109070 | Coactin	4	325.43	1.19	98.51	6	1	0	3	N		9.04	2.33	-.2	0	22	.48	6	1	0	325.146	BASE	C15H23N3O3S	CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
12474	CHEMBL275692		0	554.62	4.5	138.92	8	2	1	10	N	11.19	6.09	4.24	4.2	4	40	.22	9	2	0	554.1624	NEUTRAL	C30H26N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12475	CHEMBL267787		0	570.62	4.26	159.15	9	3	1	10	N	8.7	5.72	3.61	3.5	4	41	.19	10	3	0	570.1573	NEUTRAL	C30H26N4O6S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(O)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12476	CHEMBL427635		0	462.56	3.17	99.54	7	1	0	7	N		9.8	2.82	.96	2	33	.5	7	1	0	462.1726	BASE	C25H26N4O3S	CN1CCN=C1N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C
12478	CHEMBL274664		0	445.49	1.84	151.8	9	2	0	8	N		6.65	1.02	.95	2	31	.46	10	2	0	445.142	NEUTRAL	C20H23N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccc[nH]c4n3)C2=O)C(=O)OC(C)(C)C
12480	CHEMBL274203		0	448.54	2.96	108.32	7	2	0	7	N		8.84	2.77	1.43	2	32	.5	7	2	0	448.1569	BASE	C24H24N4O3S	CC1=C(N2C(SC1)[C@H](NC3=NCCN3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
12486	CHEMBL267785		0	489.5	2.13	184.73	10	2	0	9	N	9.42	4.22	3.06	3.06	2	34	.23	12	2	1	489.1318	NEUTRAL	C21H23N5O7S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)[N+](=O)[O-])C2=O)C(=O)OC(C)(C)C
12488	CHEMBL275137		0	568.64	4.99	138.92	8	2	1	10	N	11.22	6.37	4.62	4.55	4	41	.2	9	2	0	568.178	NEUTRAL	C31H28N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(C)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12489	CHEMBL268857		0	568.64	4.99	138.92	8	2	1	10	N	11.74	6.31	4.62	4.56	4	41	.2	9	2	0	568.178	NEUTRAL	C31H28N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(C)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12493	CHEMBL269698		0	622.61	5.44	138.92	8	2	2	11	N	10.13	4.89	4.79	4.79	4	44	.17	9	2	1	622.1498	NEUTRAL	C31H25F3N4O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(ccc4[nH]3)C(F)(F)F)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12512	CHEMBL13672		0	445.49	1.78	151.8	9	2	0	8	N		10.48	.76	-1.21	2	31	.46	10	2	0	445.142	BASE	C20H23N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc[nH]cc4n3)C2=O)C(=O)OC(C)(C)C
12520	CHEMBL273963		0	569.63	3.75	164.94	9	3	1	10	N	13.06	6.33	3.76	3.72	4	41	.15	10	4	0	569.1733	NEUTRAL	C30H27N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4c(N)cccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12523	CHEMBL13737		0	491.56	1.95	151.41	8	3	0	8	N		7.02	1.89	1.81	2	35	.37	9	4	0	491.1627	NEUTRAL	C25H25N5O4S	CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)C(=O)N)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
12524	CHEMBL268942		0	571.67	5.07	151.36	8	1	2	10	N		2.66	5.46	5.46	4	40	.21	8	1	1	571.1236	NEUTRAL	C30H25N3O5S2	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4ccccc4s3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12533	CHEMBL13758		0	459.52	1.49	164.94	9	3	0	8	N	10.74	6.93	2.28	2.1	2	32	.3	10	4	0	459.1576	NEUTRAL	C21H25N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(N)ccc4[nH]3)C2=O)C(=O)OC(C)(C)C
12557	CHEMBL276485		0	501.56	1.35	168.02	9	3	1	9	N	10.45	5.93	2.66	2.65	2	35	.34	11	3	1	501.1682	NEUTRAL	C23H27N5O6S	CC(=O)Nc1ccc2[nH]c(N[C@H]3C4SCC(=C(N4C3=O)C(=O)OC(C)(C)C)COC(=O)C)nc2c1
12560	CHEMBL416710		0	460.55	2.9	108.32	7	2	0	7	N		9.62	3.12	1.32	2	33	.48	7	2	0	460.1569	BASE	C25H24N4O3S	CC1=C(N2C(SC1)[C@H](NC3=NC4CC4N3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12562	CHEMBL417801		0	497.56	5.22	109.97	6	1	1	7	N		2.1	4.89	4.89	4	36	.28	7	1	1	497.1409	NEUTRAL	C28H23N3O4S	CC1=C(N2C(SC1)[C@H](Nc3oc4ccccc4n3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12573	CHEMBL13554		0	593.65	4.41	162.7	9	2	1	11	N	10.66	5.64	3.3	3.29	4	43	.19	10	2	0	593.1733	NEUTRAL	C32H27N5O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CC#N)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12574	CHEMBL267520		0	584.64	3.89	159.15	9	3	1	11	N	10.9	5.92	3.13	3.1	4	42	.18	10	3	0	584.173	NEUTRAL	C31H28N4O6S	CC(=O)OCC1=C(N2C(SC1)[C@H](Nc3nc4cc(CO)ccc4[nH]3)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
12578	CHEMBL13586		0	476.59	3.72	108.32	7	2	0	7	N		8.95	3.85	2.42	2	34	.46	7	2	0	476.1882	BASE	C26H28N4O3S	CC1NC(=NC1C)N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C
12780	CHEMBL269316		0	462.56	3.34	108.32	7	2	0	7	N		8.88	3.31	1.93	2	33	.48	7	2	0	462.1726	BASE	C25H26N4O3S	CC1CN=C(N[C@H]2C3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C)N1
12816	CHEMBL276686		0	524.63	4.58	108.32	7	2	1	8	N		8.06	4.5	3.77	3	38	.33	7	2	0	524.1882	NEUTRAL	C30H28N4O3S	CC1=C(N2C(SC1)[C@H](NC3=NC(CN3)c4ccccc4)C2=O)C(=O)OC(c5ccccc5)c6ccccc6
13800	CHEMBL276034		0	402.51	-1.6	115.17	6	3	0	6	N	4.27	10.12	.09	-2.41	1	28	.49	6	3	0	402.1613	ZWITTERION	C21H26N2O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](Cc4ccccc4)C3
13833	CHEMBL14057		0	447.55	-2.76	150.42	8	4	0	8	N	4.27	9.36	-.98	-4.38	1	31	.31	8	5	0	447.1828	ZWITTERION	C22H29N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](COc4ccc(CN)cc4)C3
13871	CHEMBL14617		0	463.61	-2.21	166.49	8	4	0	8	N	4.27	9.34	-.4	-3.76	1	31	.25	7	5	0	463.1599	ZWITTERION	C22H29N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ccc(CN)cc4)C3
13888	CHEMBL14160		0	416.53	-1.14	115.17	6	3	0	7	N	4.27	10.05	.64	-1.86	1	29	.48	6	3	0	416.177	ZWITTERION	C22H28N2O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CCc4ccccc4)C3
13900	CHEMBL275668		0	431.55	-2.49	141.19	7	4	0	7	N	4.27	9.83	-.73	-4.14	1	30	.35	7	5	0	431.1879	ZWITTERION	C22H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](Cc4ccc(CN)cc4)C3
13906	CHEMBL14312		0	463.61	-2.21	166.49	8	4	0	8	N	4.27	9.34	-.4	-3.76	1	31	.25	7	5	0	463.1599	ZWITTERION	C22H29N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](CSc4ccc(CN)cc4)C3
13910	CHEMBL268234		0	431.55	-2.49	141.19	7	4	0	7	N	4.27	9.83	-.73	-4.14	1	30	.35	7	5	0	431.1879	ZWITTERION	C22H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](Cc4ccc(CN)cc4)C3
13914	CHEMBL14044		0	417.52	-2.04	127.2	7	4	0	7	N	4.27	9.65	-.53	-3.03	1	29	.38	7	4	0	417.1722	ZWITTERION	C21H27N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNc4ccccc4)C3
13915	CHEMBL14454		0	418.51	-1.87	124.4	7	3	0	7	N	4.27	9.26	-.06	-2.57	1	29	.44	7	3	0	418.1562	ZWITTERION	C21H26N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](COc4ccccc4)C3
13935	CHEMBL416711		0	446.56	-2.94	153.22	8	5	0	8	N	4.27	9.85	-1.3	-4.77	1	31	.27	8	6	1	446.1988	ZWITTERION	C22H30N4O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNc4ccc(CN)cc4)C3
13938	CHEMBL280023		0	445.57	-2.04	141.19	7	4	0	8	N	4.27	10.03	-.19	-3.62	1	31	.34	7	5	0	445.2035	ZWITTERION	C23H31N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CCc4ccc(CN)cc4)C3
13942	CHEMBL416158		0	417.52	-2.81	141.19	7	4	0	6	N	4.27	9.44	-.98	-4.3	1	29	.37	7	5	0	417.1722	ZWITTERION	C21H27N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)c4ccc(CN)cc4
13943	CHEMBL14430		0	417.52	-2.81	141.19	7	4	0	6	N	4.27	9.44	-.98	-4.3	1	29	.37	7	5	0	417.1722	ZWITTERION	C21H27N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)cc4
13946	CHEMBL277818		0	434.57	-1.31	140.47	7	3	0	7	N	4.27	9.33	.41	-2.09	1	29	.36	6	3	0	434.1334	ZWITTERION	C21H26N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ccccc4)C3
14036	CHEMBL14659		0	478.5	.9	176.19	10	1	0	5	N	7.54		-.67	-.9	1	32	.36	11	1	1	478.0617	NEUTRAL	C19H18N4O7S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)c4ccccc4
14043	CHEMBL14495		0	321.35	.9	89.13	5	0	0	3	N			-1.02	-1.02	1	22	.61	6	0	0	321.0671	NEUTRAL	C15H15NO5S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)c3ccccc3
14079	CHEMBL14406		0	529.62	.51	226.92	13	0	2	8	N		.66	-1.04	-1.04	2	34	.34	14	0	1	529.0984	NEUTRAL	C17H23N9O5S3	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)C(Sc4nnnn4C)S2(=O)=O)C(=O)C(C)(C)C
14107	CHEMBL14827		0	415.49	.27	158.02	9	0	0	6	N		.66	-2.15	-2.15	1	27	.47	10	0	0	415.0984	NEUTRAL	C15H21N5O5S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)C(C)(C)C
14119	CHEMBL276573		0	415.49	1.02	158.02	9	0	0	5	N		.45	-.46	-.46	1	27	.64	10	0	0	415.0984	NEUTRAL	C15H21N5O5S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C
14120	CHEMBL14670		0	458.51	.77	176.19	10	1	0	5	N	7.55		-1.03	-1.26	0	30	.46	11	1	1	458.093	NEUTRAL	C17H22N4O7S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)C(C)(C)C
14158	CHEMBL278425		0	431.55	1.15	168.45	8	0	0	6	N			-1.14	-1.14	1	27	.48	8	0	0	431.0643	NEUTRAL	C16H21N3O5S3	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnc(C)s3)CS2(=O)=O)C(=O)C(C)(C)C
14164	CHEMBL273858		0	431.55	1.9	168.44	8	0	0	5	N			-.25	-.25	1	27	.64	8	0	0	431.0643	NEUTRAL	C16H21N3O5S3	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnc(C)s3)S2(=O)=O)C(=O)C(C)(C)C
14165	CHEMBL273859		0	561.74	2.27	247.76	11	0	2	8	N			.16	.16	2	34	.33	10	0	0	561.0303	NEUTRAL	C19H23N5O5S5	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnc(C)s3)C(Sc4nnc(C)s4)S2(=O)=O)C(=O)C(C)(C)C
14166	CHEMBL14062		0	435.48	.39	158.02	9	0	0	6	N		.66	-1.79	-1.79	2	29	.36	10	0	0	435.0671	NEUTRAL	C17H17N5O5S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)c4ccccc4
14209	CHEMBL275207		0	549.61	.64	226.92	13	0	2	8	N		.66	-.68	-.68	3	36	.21	14	0	1	549.0671	NEUTRAL	C19H19N9O5S3	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)C(Sc4nnnn4C)S2(=O)=O)C(=O)c5ccccc5
14219	CHEMBL14737		0	435.48	1.14	158.02	9	0	0	5	N		.45	-.1	-.1	2	29	.5	10	0	0	435.0671	NEUTRAL	C17H17N5O5S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(Sc3nnnn3C)S2(=O)=O)C(=O)c4ccccc4
14237	CHEMBL274694		0	301.36	.77	89.13	5	0	0	3	N			-1.38	-1.38	0	20	.72	6	0	0	301.0984	NEUTRAL	C13H19NO5S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)C(C)(C)C
15134	CHEMBL14703		0	523.61	-1.6	238.94	10	2	1	8	N	2.67	1.7	-2.52	-1.97	2	34	.17	12	3	1	523.0766	ACID	C19H21N7O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc[n+]3C)\c4csc(N)n4
15137	CHEMBL278967		0	537.64	-1.46	238.93	10	2	1	8	N	2.67	1.7	-1.98	-1.42	2	35	.17	12	3	1	537.0923	ACID	C20H23N7O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc(C)[n+]3C)\c4csc(N)n4
15162	CHEMBL15279		0	609.7	-.96	265.24	12	2	2	11	N	2.65	1.7	-2.03	-1.47	2	40	.1	14	3	1	609.1134	ACID	C23H27N7O7S3	CCOC(=O)c1sc(N(C)CC2=C(N3C(SC2)C(NC(=O)\C(=N/OC)\c4csc(N)n4)C3=O)C(=O)[O-])[n+](C)c1C
15183	CHEMBL15268		0	603.74	.27	238.93	10	2	1	10	N	2.67	1.85	.02	.6	2	40	.09	12	3	1	603.1392	ACID	C25H29N7O5S3	CN(CC1=C(N2C(SC1)C(NC(=O)\C(=N/OCC=C)\c3csc(N)n3)C2=O)C(=O)[O-])c4sc5CCCCc5[n+]4C
15184	CHEMBL278209		0	591.73	0	238.93	10	2	1	9	N	2.67	1.78	-.14	.43	2	39	.17	12	3	1	591.1392	ACID	C24H29N7O5S3	CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc4CCCCc4[n+]3C)\c5csc(N)n5
15189	CHEMBL279407		0	551.66	-1.31	238.93	10	2	1	8	N	2.67	1.7	-1.77	-1.21	2	36	.17	12	3	1	551.1079	ACID	C21H25N7O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C)c(C)[n+]3C)\c4csc(N)n4
15210	CHEMBL14870		0	577.7	-.35	238.93	10	2	1	8	N	2.67	1.7	-.65	-.09	2	38	.18	12	3	1	577.1236	ACID	C23H27N7O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc4CCCCc4[n+]3C)\c5csc(N)n5
15214	CHEMBL436339		0	563.67	-.84	238.93	10	2	1	10	N	2.67	1.85	-1.31	-.73	2	37	.09	12	3	1	563.1079	ACID	C22H25N7O5S3	CN(CC1=C(N2C(SC1)C(NC(=O)\C(=N/OCC=C)\c3csc(N)n3)C2=O)C(=O)[O-])c4scc(C)[n+]4C
15243	CHEMBL15277		0	551.66	-1.11	238.93	10	2	1	9	N	2.67	1.78	-1.47	-.9	2	36	.17	12	3	1	551.1079	ACID	C21H25N7O5S3	CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3scc(C)[n+]3C)\c4csc(N)n4
15263	CHEMBL262972		0	580.66	-2.16	282.02	11	3	2	9	N	2.66	1.7	-3.78	-3.22	2	38	.12	14	5	1	580.0981	ACID	C21H24N8O6S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C(=O)N)c(C)[n+]3C)\c4csc(N)n4
15264	CHEMBL275619		0	635.74	-.34	265.24	12	2	2	13	N	2.65	1.85	-1.36	-.78	2	42	.05	14	3	1	635.1291	ACID	C25H29N7O7S3	CCOC(=O)c1sc(N(C)CC2=C(N3C(SC2)C(NC(=O)\C(=N/OCC=C)\c4csc(N)n4)C3=O)C(=O)[O-])[n+](C)c1C
15265	CHEMBL15086		0	623.72	-.61	265.24	12	2	2	12	N	2.65	1.78	-1.52	-.95	2	41	.1	14	3	1	623.1291	ACID	C24H29N7O7S3	CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])CN(C)c3sc(C(=O)OCC)c(C)[n+]3C)\c4csc(N)n4
16716	CHEMBL575	X-1497 | Staphcillin | Methicillin | Meticillin | Methicillin sodium | Meticillin Sodium | BRL-1241 | SQ-16123 | Celpillina	4	380.42	1.06	130.47	7	2	0	5	N	2.44		1.02	-2.71	1	26	.73	8	2	0	380.1042	ACID	C17H20N2O6S	COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
19392	CHEMBL17437		0	459.6	-1.65	127.2	7	4	0	8	N	4.27	9.7	-.05	-3.41	1	32	.34	7	4	0	459.2192	ZWITTERION	C24H33N3O4S	CC(C)NCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19490	CHEMBL17251		0	476.61	-1.74	190.34	8	5	0	8	N	4.27	9	-.96	-4.14	1	32	.17	8	6	1	476.1552	ZWITTERION	C22H28N4O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CSC(=N)N)cc4
19503	CHEMBL17033		0	474.57	-3.53	170.29	8	5	0	9	N	4.27	9.11	-1.86	-4.39	1	33	.23	9	6	1	474.1937	ZWITTERION	C23H30N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CNCC(=O)N)cc4
19551	CHEMBL17717		0	459.56	-2.95	179.57	9	5	0	7	N	4.27	12.56	-1.36	-4.74	1	32	.16	9	7	1	459.194	ZWITTERION	C22H29N5O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN=C(N)N)cc4
19564	CHEMBL17752		0	421.51	-3.01	140.34	7	4	0	7	N	4.27	9.06	-1.33	-4.59	1	29	.34	8	4	0	421.1671	ZWITTERION	C20H27N3O5S	CNCc1oc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19565	CHEMBL17552		0	437.58	-2.46	155.43	7	4	0	7	N	4.27	9.14	-.6	-3.88	1	29	.35	7	4	0	437.1443	ZWITTERION	C20H27N3O4S2	CNCc1ccc(s1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19575	CHEMBL17630		0	445.57	-2.03	127.2	7	4	0	8	N	4.27	9.7	-.4	-3.77	1	31	.34	7	4	0	445.2035	ZWITTERION	C23H31N3O4S	CCNCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19577	CHEMBL17917		0	445.57	-2.23	141.19	7	4	0	6	N	4.27	9.43	.16	-3.2	1	31	.36	7	5	0	445.2035	ZWITTERION	C23H31N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(C)(C)N
19588	CHEMBL17699		0	431.55	-2.43	141.19	7	4	0	6	N	4.27	9.11	-.25	-3.57	1	30	.37	7	5	0	431.1879	ZWITTERION	C22H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(C)N
19604	CHEMBL17658		0	458.57	-2.74	153.54	8	4	0	7	N	4.27	11.41	-4.35	-7.74	1	32	.2	8	5	0	458.1988	ZWITTERION	C23H30N4O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(C\N=C(\C)/N)cc4
19607	CHEMBL279325		0	431.55	-2.38	127.2	7	4	0	7	N	4.27	9.65	-.91	-4.27	1	30	.36	7	4	0	431.1879	ZWITTERION	C22H29N3O4S	CNCc1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19608	CHEMBL17700		0	467.58	-1.9	141.19	7	4	0	6	N	4.27	9.15	.31	-2.94	2	33	.36	7	5	0	467.1879	ZWITTERION	C25H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)c5ccccc45
19615	CHEMBL17558		0	474.57	-3.68	184.28	8	5	0	8	N	4.27	9.08	-1.35	-4.2	1	33	.24	9	7	1	474.1937	ZWITTERION	C23H30N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)[C@H](N)CC(=O)N
19616	CHEMBL17606		0	457.59	-1.85	141.19	7	4	0	8	N	4.27	9.1	.01	-3.28	1	32	.27	7	5	0	457.2035	ZWITTERION	C24H31N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)CC=C
19755	CHEMBL277773		0	461.57	-2.92	147.43	8	5	0	9	N	4.27	9.11	-1.63	-4.84	1	32	.19	8	5	0	461.1984	ZWITTERION	C23H31N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CNCCO)cc4
19839	CHEMBL18137		0	460.55	-3.82	184.28	8	5	0	7	N	4.27	8.96	-1.7	-4.27	1	32	.26	9	7	1	460.178	ZWITTERION	C22H28N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)C(=O)N
19849	CHEMBL417267		0	445.57	-1.91	141.19	7	4	0	7	N	4.27	9.41	.26	-3.1	1	31	.36	7	5	0	445.2035	ZWITTERION	C23H31N3O4S	CCC(N)c1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19855	CHEMBL17846		0	491.67	-1.82	166.49	8	4	0	9	N	4.27	9.06	.28	-2.93	1	33	.29	7	5	0	491.1912	ZWITTERION	C24H33N3O4S2	CCSCC(N)c1ccc(cc1)[C@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
19878	CHEMBL278723		0	431.55	-2.49	141.19	7	4	0	7	N	4.27	9.95	-.91	-4.31	1	30	.35	7	5	0	431.1879	ZWITTERION	C22H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CCN)cc4
19882	CHEMBL428860		0	443.56	-2.47	141.19	7	4	0	6	N	4.27	9.23	-.47	-3.35	1	31	.36	7	5	0	443.1879	ZWITTERION	C23H29N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C5(N)CC5
19889	CHEMBL416168		0	423.55	-2.89	169.42	7	4	0	6	N	4.27	8.88	-.83	-3.98	1	28	.36	7	5	0	423.1286	ZWITTERION	C19H25N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN)s4
19926	CHEMBL17820		0	417.52	-2.81	141.19	7	4	0	6	N	4.27	9.21	-.79	-4.1	1	29	.37	7	5	0	417.1722	ZWITTERION	C21H27N3O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4cccc(CN)c4
20141	CHEMBL277601		0	461.57	-3.26	161.41	8	5	0	8	N	4.27	9.08	-1.47	-4.76	1	32	.25	8	6	1	461.1984	ZWITTERION	C23H31N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)CCO
20155	CHEMBL277141		0	474.57	-3.68	184.28	8	5	0	8	N	4.27	9.08	-1.35	-4.2	1	33	.24	9	7	1	474.1937	ZWITTERION	C23H30N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)[C@@H](N)CC(=O)N
21653	CHEMBL18418		0	347.32	-3.69	142.19	7	4	0	4	N	3.96	7.18	-2.88	-5.9	1	25	.41	9	5	0	347.1117	ACID	C16H17N3O6	CC1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
21654	CHEMBL18540		0	375.4	-2.43	158.26	7	4	0	5	N	2.81	7.17	-1.11	-4.26	1	26	.42	8	5	0	375.0889	ACID	C17H17N3O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C)c3ccc(O)cc3
21670	CHEMBL18948		0	373.36	-3.22	142.19	7	4	0	5	N	4.37	7.18	-2.49	-5.34	1	27	.4	9	5	0	373.1274	ACID	C18H19N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)C3CC3)c4ccc(O)cc4
21681	CHEMBL276568	Cefzil	0	389.43	-2.03	158.26	7	4	0	5	N	2.92	7.17	-.6	-3.76	1	27	.42	8	5	0	389.1045	ACID	C18H19N3O5S	C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
21682	CHEMBL274034		0	427.33	-2.57	142.19	7	4	0	6	N	4.12	7.18	-3.44	-6.39	1	30	.37	9	5	0	427.0991	ACID	C18H16F3N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)\C=C\C(F)(F)F)c3ccc(O)cc3
21683	CHEMBL19254		0	359.33	-3.42	142.19	7	4	0	5	N	4.23	7.18	-2.74	-5.65	1	26	.4	9	5	0	359.1117	ACID	C17H17N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)C=C)c3ccc(O)cc3
21684	CHEMBL277097		0	375.38	-2.71	142.19	7	4	0	6	N	4.34	7.18	-1.86	-4.73	1	27	.4	9	5	0	375.143	ACID	C18H21N3O6	CCCC1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
21699	CHEMBL277767		0	333.3	-4.21	142.19	7	4	0	4	N	4.2	7.18	-3.3	-6.23	1	24	.41	9	5	0	333.0961	ACID	C15H15N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC=C(N2C1=O)C(=O)O)c3ccc(O)cc3
21700	CHEMBL18825		0	389.43	-1.98	158.26	7	4	0	6	N	3.03	7.17	-.09	-3.25	1	27	.32	8	5	0	389.1045	ACID	C18H19N3O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CC=C)c3ccc(O)cc3
21703	CHEMBL279339		0	373.36	-3.1	142.19	7	4	0	6	N	4.31	7.18	-2.67	-5.56	1	27	.31	9	5	0	373.1274	ACID	C18H19N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CC=C)c3ccc(O)cc3
21719	CHEMBL277997		0	373.36	-3.02	142.19	7	4	0	5	N	4.27	7.18	-2.23	-5.13	1	27	.4	9	5	0	373.1274	ACID	C18H19N3O6	C\C=C\C1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
23273	CHEMBL278083		0	615.66	.04	262.9	12	5	2	11	N	2.42	1.7	-4.14	-3.58	3	42	.08	15	6	2	615.1444	ACID	C25H27N8O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)nn4CCO)/c5csc(N)n5
23274	CHEMBL19697		0	571.61	.37	253.53	11	5	2	9	N	2.41	1.7	-3.25	-2.69	3	39	.1	14	6	2	571.1182	ACID	C23H23N8O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)[nH]n4)/c5csc(N)n5
23275	CHEMBL19560		0	541.58	.9	233.3	10	4	1	8	N	2.41	1.7	-2.43	-1.87	3	37	.14	13	5	1	541.1076	ACID	C22H21N8O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc[nH]n4)/c5csc(N)n5
23290	CHEMBL433035		0	555.61	1.04	233.3	10	4	1	8	N	2.41	1.7	-2.08	-1.52	3	38	.13	13	5	1	555.1233	ACID	C23H23N8O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(C)[nH]n4)/c5csc(N)n5
23291	CHEMBL19733		0	585.64	.57	242.67	11	4	2	9	N	2.42	1.7	-3.68	-3.12	3	40	.12	14	5	1	585.1338	ACID	C24H25N8O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(CO)nn4C)/c5csc(N)n5
23292	CHEMBL279020		0	584.61	.19	276.4	11	5	2	9	N	2.4	1.7	-3.66	-3.1	3	40	.1	15	7	2	584.1134	ACID	C23H22N9O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc([nH]n4)C(=O)N)/c5csc(N)n5
23332	CHEMBL19302		0	600.65	-.06	268.7	12	5	2	10	N	13.04	13.52	.47	-1.65	3	41	.09	15	7	2	600.1447	BASE	C24H26N9O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)n(CCO)n4)/c5csc(N)n5
23407	CHEMBL428522		0	570.62	.48	248.46	11	4	2	8	N	2.41	1.7	-3.98	-3.42	3	39	.13	14	6	2	570.1342	ACID	C23H24N9O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)n(C)n4)/c5csc(N)n5
23408	CHEMBL19804		0	556.6	.27	259.33	11	5	2	8	N	2.41	1.7	-3.55	-2.99	3	38	.11	14	7	2	556.1185	ACID	C22H22N9O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(N)[nH]n4)/c5csc(N)n5
23420	CHEMBL281631		0	514.58	-.04	207.45	9	2	1	7	N	2.43	1.7	-2.08	-1.53	2	35	.22	11	3	1	514.1093	ACID	C22H22N6O5S2	CO\N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)/c5csc(N)n5
23468	CHEMBL19881		0	628.66	-.15	285.77	12	5	2	11	N	2.41	1.7	-3.89	-3.33	3	43	.08	16	7	2	628.1397	ACID	C25H26N9O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(nn4CCO)C(=O)N)/c5csc(N)n5
23503	CHEMBL408812		0	598.63	.39	265.54	11	4	2	9	N	2.42	1.7	-3.44	-2.87	3	41	.11	15	6	2	598.1291	ACID	C24H24N9O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc(c3)c4cc(nn4C)C(=O)N)/c5csc(N)n5
24806	CHEMBL615	Beepen VK | Beepen-Vk | Pen-Vee K | Betapen-Vk | Penapar-VK | Penapar-Vk | V-Cillin K | V-Cillin-K | Bicillin V2 | Penicillin V | Pfizerpen Vk | Uticillin Vk | V-Cillin | Veetids | Penicillin Vk | Penicillin Benzathine Phenoxymethyl | Penicillin Potassium Phenoxymethyl | Phenoxymethylpenicillin Potassium | Penicillin-VK | Penicillin-Vk | Ledercillin Vk | Phenomycilline | Penicillin V Potassium | Penicillin V Benzathine | Phenoxymethylpenicillin | Penicillin Phenoxymethyl | Phenoxymethylpenicillin K	4	350.39	.92	121.24	6	2	0	5	N	2.44		1.94	-1.79	1	24	.76	7	2	0	350.0936	ACID	C16H18N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
24911	CHEMBL279034		0	466.48	.43	192.84	9	2	0	9	N	3.56		.44	-3.07	1	31	.3	10	2	0	466.0505	ACID	C19H18N2O8S2	COC(=O)\C=C\1/SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1COC(=O)C)C(=O)O
24955	CHEMBL281362		0	408.45	1.14	166.54	7	2	0	6	N	3.36		.6	-2.98	1	27	.4	8	2	0	408.045	ACID	C17H16N2O6S2	COC(=O)\C=C/1\SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1C)C(=O)O
24991	CHEMBL617	Synclotin | Cephalothin | Toricelocin | Cefalotin Sodium | Cefalotin | Seffin | Cephalothin Sodium | Averon | 38253 | Keflin	4	396.44	.41	166.55	7	2	0	7	N	2.68		.09	-3.62	1	26	.5	8	2	0	396.045	ACID	C16H16N2O6S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
25001	CHEMBL278835		0	418.42	.53	158.53	8	3	0	6	N	3.36		.61	-2.98	1	29	.34	9	3	0	418.0835	ACID	C19H18N2O7S	COC(=O)\C=C\1/SC2C(NC(=O)C(O)c3ccccc3)C(=O)N2C(=C1C)C(=O)O
25044	CHEMBL20187		0	435.41	.54	173.03	9	2	0	7	N	3.34		1.94	-1.68	1	30	.2	11	2	1	435.0736	ACID	C18H17N3O8S	CO\N=C(\C(=O)NC1C2S\C(=C/C(=O)OC)\C(=C(N2C1=O)C(=O)O)C)/c3occc3
25074	CHEMBL280115		0	408.45	1.14	166.54	7	2	0	6	N	3.36		.6	-2.98	1	27	.4	8	2	0	408.045	ACID	C17H16N2O6S2	COC(=O)\C=C\1/SC2C(NC(=O)Cc3cccs3)C(=O)N2C(=C1C)C(=O)O
26384	CHEMBL278773		0	272.32	-4.09	129.16	6	3	0	5	N	4.2	9.04	-3.07	-5.57	0	18	.44	6	4	0	272.0831	ZWITTERION	C11H16N2O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN
26386	CHEMBL127	Merrem iv | Meropenem | SM-7338 | ICI-194660 | Merrem	4	383.46	-4.13	135.48	7	3	0	5	N	4.27	8.31	-1.23	-3.83	0	26	.41	8	3	0	383.1515	ACID	C17H25N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C
28915	CHEMBL23603		0	462.22	-1.06	112.73	5	3	0	5	N	3.72	6.58	.59	-2.66	1	28	.48	7	4	0	461.0198	ACID	C17H15BrF3N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(Br)c3
28924	CHEMBL283808		0	398.34	-2.55	138.75	6	4	0	5	N	3.72	7.47	-2.09	-5.02	1	28	.32	8	6	1	398.1202	ACID	C17H17F3N4O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(N)cc3
28953	CHEMBL423476		0	476.43	-2.9	167.27	7	4	0	7	N	3.72	6.69	-1.38	-4.71	1	32	.31	10	5	0	476.0977	ACID	C18H19F3N4O6S	CS(=O)(=O)Nc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F
28957	CHEMBL23601		0	401.31	-1.6	112.73	5	3	0	5	N	3.72	6.82	-.6	-3.77	1	28	.41	7	4	0	401.0999	ACID	C17H15F4N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(F)cc3
28977	CHEMBL25041		0	401.31	-1.6	112.73	5	3	0	5	N	3.72	6.61	-1.22	-4.47	1	28	.41	7	4	0	401.0999	ACID	C17H15F4N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(F)c3
28978	CHEMBL283321		0	452.21	-.48	112.73	5	3	0	5	N	3.72	6.37	.42	-2.88	1	29	.52	7	4	0	451.0313	ACID	C17H14Cl2F3N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(Cl)c(Cl)c3
28994	CHEMBL277259		0	397.35	-1.32	112.73	5	3	0	5	N	3.72	6.94	-.26	-3.38	1	28	.53	7	4	0	397.1249	ACID	C18H18F3N3O4	Cc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F
28995	CHEMBL22232		0	451.32	-.86	112.73	5	3	0	6	N	3.72	6.5	-.24	-3.52	1	31	.39	7	4	0	451.0967	ACID	C18H15F6N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3cccc(c3)C(F)(F)F
28996	CHEMBL278355		0	490.45	-2.55	167.27	7	4	0	8	N	3.72	6.69	-.87	-4.18	1	33	.29	10	5	0	490.1134	ACID	C19H21F3N4O6S	CCS(=O)(=O)Nc1cccc(c1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F
28997	CHEMBL22384		0	399.32	-2.05	132.96	6	4	0	5	N	3.72	7.21	-1.48	-4.52	1	28	.42	8	5	0	399.1042	ACID	C17H16F3N3O5	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(O)cc3
29005	CHEMBL680	Panacef | Alfatil | Ceclor | Compound 99638 | Cefaclor | Raniclor | Ceclor Cd | Cefaclor hydrate	4	367.81	-2.33	138.03	6	3	0	4	N	1.95	6.84	.14	-3.01	1	24	.51	7	4	0	367.0394	ACID	C15H14ClN3O4S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
29008	CHEMBL440770		0	433.77	-1.38	132.96	6	4	0	5	N	3.72	6.91	-.86	-4.09	1	29	.42	8	5	0	433.0652	ACID	C17H15ClF3N3O5	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccc(O)c(Cl)c3
29010	CHEMBL429231		0	383.32	-1.81	112.73	5	3	0	5	N	3.72	6.87	-.89	-4.03	1	27	.52	7	4	0	383.1093	ACID	C17H16F3N3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C(F)(F)F)c3ccccc3
29027	CHEMBL424216		0	397.35	-1.32	112.73	5	3	0	5	N	3.72	7.03	-.45	-3.54	1	28	.53	7	4	0	397.1249	ACID	C18H18F3N3O4	Cc1ccc(cc1)[C@@H](N)C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)C(F)(F)F
29562	CHEMBL278158	SCH-53079	0	391.43	4.76	38.77	3	0	0	7	N			5.77	5.77	3	29	.55	4	0	0	391.1584	NEUTRAL	C24H22FNO3	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3)C(=O)N2c4ccccc4
29597	CHEMBL23541	SCH-47949 | SCH-48461	0	401.5	5.53	38.77	3	0	1	8	N		.33	5.93	5.93	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
29616	CHEMBL417646		0	409.43	4.96	38.77	3	0	0	7	N			6.03	6.03	3	30	.52	4	0	0	409.1489	NEUTRAL	C24H21F2NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3F)C(=O)N2c4ccccc4
29617	CHEMBL280928		0	499.34	5.13	38.77	3	0	1	7	N			7.05	7.05	3	29	.33	4	0	1	499.0644	NEUTRAL	C24H22INO3	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(I)cc3)C(=O)N2c4ccccc4
29632	CHEMBL282061		0	421.46	4.74	48	4	0	0	8	N		.39	5.64	5.64	3	31	.49	5	0	0	421.1689	NEUTRAL	C25H24FNO4	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(F)cc3)C(=O)N2c4ccc(OC)cc4
29651	CHEMBL23733		0	413.51	5.61	38.77	3	0	1	7	N			6.46	6.46	3	31	.47	4	0	1	413.1991	NEUTRAL	C27H27NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc4CCCc4c3)C(=O)N2c5ccccc5
30240	CHEMBL428533		0	403.47	4.53	48	4	0	0	8	N		.12	5.35	5.35	3	30	.52	5	0	0	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccccc3)C(=O)N2c4ccc(OC)cc4
30292	CHEMBL26453		0	403.47	4.53	48	4	0	0	8	N			5.36	5.36	3	30	.52	5	0	0	403.1784	NEUTRAL	C25H25NO4	COc1ccc(OCC[C@@H]2[C@H](N(C2=O)c3ccccc3)c4ccc(OC)cc4)cc1
30322	CHEMBL22701		0	418.44	4.45	84.59	5	0	0	8	N			5.43	5.43	3	31	.31	7	0	0	418.1529	NEUTRAL	C24H22N2O5	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(cc3)[N+](=O)[O-])C(=O)N2c4ccccc4
30952	CHEMBL440783		0	394.44	1.28	119.47	7	1	0	6	N	11.71		2.25	2.25	1	27	.57	8	1	0	394.1199	NEUTRAL	C18H22N2O6S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(OC)cccc3OC)C2=O
31319	CHEMBL26227		0	484.35	3.19	127.03	6	1	0	5	N	11.13		4.72	4.72	2	31	.51	8	1	0	483.0422	NEUTRAL	C20H19Cl2N3O5S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4c(Cl)cccc4Cl)C2=O
31394	CHEMBL24174		0	449.91	2.53	127.03	6	1	0	5	N	11.23		4.44	4.44	2	30	.55	8	1	0	449.0812	NEUTRAL	C20H20ClN3O5S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O
31418	CHEMBL276972		0	417.44	.52	149.01	6	2	0	4	N	2.56		1.77	-1.95	2	29	.69	9	2	0	417.0995	ACID	C19H19N3O6S	Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@@H]4N([C@@H](C(=O)O)C(C)(C)[S+]4[O-])C3=O
31455	CHEMBL281444		0	415.46	1.86	127.03	6	1	0	5	N	11.32		4.16	4.16	2	29	.59	8	1	0	415.1202	NEUTRAL	C20H21N3O5S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4ccccc4)C2=O
31563	CHEMBL281317		0	451.88	1.19	149.01	6	2	0	4	N	2.56		2.05	-1.67	2	30	.67	9	2	0	451.0605	ACID	C19H18ClN3O6S	Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@@H]4N([C@@H](C(=O)O)C(C)(C)[S+]4[O-])C3=O
32915	CHEMBL416561		0	263.27	-1.3	120.36	6	2	0	2	N	2.55		-.01	-3.73	0	17	.6	7	2	0	263.0464	ACID	C9H13NO6S	CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(=O)O
32916	CHEMBL25644		0	247.33	.69	121.71	5	2	0	2	N	2.43		4.12	.39	0	15	.55	4	1	0	247.0337	ACID	C9H13NO3S2	CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(=O)O
32949	CHEMBL25766		0	279.33	-.33	138.93	6	2	0	2	N	2.54		1.31	-2.42	0	17	.52	6	1	0	279.0235	ACID	C9H13NO5S2	CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(=O)O
32985	CHEMBL26275		0	265.31	-.35	138.92	6	2	0	1	N	2.45		1.68	-2.46	0	16	.49	6	1	0	265.0079	ACID	C8H11NO5S2	CC1(C)[C@@H](N2[C@@H]([C@@H](S)C2=O)S1(=O)=O)C(=O)O
32986	CHEMBL24275		0	233.31	.66	121.71	5	2	0	1	N	2.43		4.46	.56	0	14	.51	4	1	0	233.018	ACID	C8H11NO3S2	CC1(C)S[C@@H]2[C@@H](S)C(=O)N2[C@H]1C(=O)O
33021	CHEMBL24351		0	233.31	.66	121.71	5	2	0	1	N	2.43		4.46	.56	0	14	.51	4	1	0	233.018	ACID	C8H11NO3S2	CC1(C)S[C@@H]2[C@H](S)C(=O)N2[C@H]1C(=O)O
33037	CHEMBL24878		0	263.27	-1.3	120.36	6	2	0	2	N	2.55		-.01	-3.73	0	17	.6	7	2	0	263.0464	ACID	C9H13NO6S	CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(=O)O
33055	CHEMBL702	Piperacillin Sodium | CL-227193 | Piperacil | Pentacillin | Piperacillin | T-1220 | Isipen | Pipracil	4	517.55	-.08	181.72	8	3	1	6	N	2.44		1	-2.73	1	36	.35	12	3	1	517.1631	ACID	C23H27N5O7S	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O
33120	CHEMBL277857		0	231.27	-.28	103.14	5	2	0	2	N	2.44		2.8	-.93	0	15	.64	5	2	0	231.0565	ACID	C9H13NO4S	CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(=O)O
33121	CHEMBL25613		0	231.27	-.28	103.14	5	2	0	2	N	2.44		2.8	-.93	0	15	.64	5	2	0	231.0565	ACID	C9H13NO4S	CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)O
33219	CHEMBL24235		0	279.33	-.33	138.93	6	2	0	2	N	2.54		1.31	-2.42	0	17	.52	6	1	0	279.0235	ACID	C9H13NO5S2	CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(=O)O
33220	CHEMBL277225		0	247.33	.69	121.71	5	2	0	2	N	2.43		4.12	.39	0	15	.55	4	1	0	247.0337	ACID	C9H13NO3S2	CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(=O)O
40408	CHEMBL282621		0	917.89	1.05	330.39	18	8	3	13	N		10.92	5.21	1.2	3	65	.09	20	8	2	917.2313	BASE	C44H43N3O17S	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)Cc8ccccc8)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
40446	CHEMBL406975		0	997.95	.35	393.14	21	9	3	14	N	13.14	6.34	.03	-.05	3	69	.06	23	9	2	997.1881	NEUTRAL	C44H43N3O20S2	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)C(c8ccccc8)S(=O)(=O)O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
40797	CHEMBL282534		0	913.85	-.34	367.69	20	9	3	15	N		11.54	4.05	0	2	64	.08	22	9	2	913.2211	BASE	C41H43N3O19S	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)CCCC(=O)O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
40798	CHEMBL28740		0	799.75	-3.15	327.31	18	8	3	10	N	13.66	6.65	3.37	3.24	2	56	.09	19	9	2	799.1895	NEUTRAL	C36H37N3O16S	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](N)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
41202	CHEMBL282210		0	567.68	-2.02	301.25	13	5	2	10	N	2	8.8	-1.56	-4.3	2	36	.07	12	7	2	567.0487	ZWITTERION	C20H21N7O5S4	NCCSCc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41203	CHEMBL28846		0	642.82	-2.18	352.58	15	6	3	13	N	2.04	8.75	-1.01	-3.79	2	40	.03	13	9	2	642.063	ZWITTERION	C22H26N8O5S5	NCCSCc1nc(SCCN)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41204	CHEMBL27575		0	582.7	-2.64	327.27	14	6	3	10	N	1.83	8.77	-.4	-3.14	2	37	.06	13	9	2	582.0596	ZWITTERION	C20H22N8O5S4	NCCSCc1nc(N)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41264	CHEMBL31349		0	548.62	-2.46	285.9	14	5	2	9	N	1.85	7.85	-.47	-3.32	2	36	.07	13	7	2	548.0719	ACID	C20H20N8O5S3	NCCSc1cncc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41265	CHEMBL285117	RWJ-54428	0	602.13	-2.31	301.25	13	5	2	10	N	1.9	8.84	-1.51	-4.37	2	37	.06	12	7	2	601.0097	ZWITTERION	C20H20ClN7O5S4	NCCSCc1cnccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O
41298	CHEMBL31899		0	568.67	-2.34	314.14	14	5	2	10	N	1.96	8.71	-.92	-3.66	2	36	.07	13	7	2	568.0439	ZWITTERION	C19H20N8O5S4	NCCSCc1nnsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41322	CHEMBL31900		0	548.62	-2.46	285.9	14	5	2	9	N	1.79	7.74	-.81	-3.68	2	36	.07	13	7	2	548.0719	ACID	C20H20N8O5S3	NCCSc1nccnc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41341	CHEMBL417663		0	548.62	-1.95	285.9	14	5	2	9	N	1.87	7.97	-.02	-2.84	2	36	.04	13	7	2	548.0719	ACID	C20H20N8O5S3	NCCSc1nccc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41359	CHEMBL28461		0	560.67	-1.23	260.13	12	5	2	10	N	2.3	8.94	-.29	-3.03	2	37	.08	11	7	2	560.097	ZWITTERION	C23H24N6O5S3	NCCSCc1ccccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41360	CHEMBL31193		0	561.66	-2.38	273.02	13	5	2	10	N	1.9	8.84	-1.62	-4.36	2	37	.07	12	7	2	561.0923	ZWITTERION	C22H23N7O5S3	NCCSCc1cnccc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41367	CHEMBL263250		0	1036																		1035.2249		C44H49N3O22S2	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)CSC8OC(CO)C(O)C(O)C8O)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
41368	CHEMBL283005		0	923.91	1.01	358.63	18	8	3	13	N	10.85	8.13	6.69	5.95	3	64	.09	20	8	2	923.1877	NEUTRAL	C42H41N3O17S2	COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NC(=O)OCC6=C(N7[C@H](SC6)[C@H](NC(=O)Cc8cccs8)C7=O)C(=O)O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO
41467	CHEMBL32031		0	568.67	-2.47	314.14	14	5	2	10	N	1.85	8.67	-1.21	-3.95	2	36	.07	13	7	2	568.0439	ZWITTERION	C19H20N8O5S4	NCCSCc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41468	CHEMBL31932		0	574.7	-2.74	342.39	14	5	2	10	N	1.96	8.71	-1.28	-4.09	2	35	.06	13	7	2	574.0004	ZWITTERION	C17H18N8O5S5	NCCSCc1nnsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O
41602	CHEMBL31228		0	581.71	-2.17	301.25	13	5	2	10	N	2.11	8.78	-1.81	-4.55	2	37	.07	12	7	2	581.0643	ZWITTERION	C21H23N7O5S4	Cc1nc(CSCCN)c(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)s1
41706	CHEMBL31525		0	554.65	-1.84	314.14	14	5	2	9	N	1.8	7.54	-.48	-3.42	2	35	.08	13	7	2	554.0283	ACID	C18H18N8O5S4	NCCSc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41732	CHEMBL31239		0	602.13	-1.56	301.25	13	5	2	10	N	2.01	8.73	-.32	-3.06	2	37	.07	12	7	2	601.0097	ZWITTERION	C20H20ClN7O5S4	NCCSCc1nc(Cl)sc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41770	CHEMBL284923		0	567.68	-2.43	301.25	13	5	2	10	N	2.11	8.78	-1.12	-3.86	2	36	.07	12	7	2	567.0487	ZWITTERION	C20H21N7O5S4	NCCSCc1ncsc1SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O
41771	CHEMBL31514		0	568.67	-1.78	314.14	14	5	2	10	N	1.8	9.1	-.18	-2.92	2	36	.05	13	7	2	568.0439	ZWITTERION	C19H20N8O5S4	NCCCSc1nsc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)n1
41974	CHEMBL31293		0	332.37	1.17	112.01	5	2	0	4	N	3.13		1.09	-2.54	1	23	.8	6	2	0	332.0831	ACID	C16H16N2O4S	CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)O
41975	CHEMBL32048		0	389.43	1.1	133.6	7	2	0	7	N	3.13		1.5	-2.14	1	27	.31	8	2	0	389.1045	ACID	C18H19N3O5S	CC1=C(N2C(SC1)C(NC(=O)CCO\N=C/c3ccccc3)C2=O)C(=O)O
41992	CHEMBL285271		0	597.71	-1.91	310.48	14	5	2	11	N	2.04	8.74	-.77	-3.51	2	38	.06	13	7	2	597.0593	ZWITTERION	C21H23N7O6S4	COc1nc(CSCCN)c(SC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O)\c4cccc(N)n4)C3=O)C(=O)O)s1
42099	CHEMBL31212		0	390.41	.45	138.31	7	2	0	7	N	2.68		.36	-3.35	1	27	.51	8	2	0	390.0886	ACID	C18H18N2O6S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)O
42100	CHEMBL31271		0	447.46	.39	159.89	9	2	0	10	N	2.68		.76	-2.94	1	31	.17	10	2	0	447.11	ACID	C20H21N3O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCO\N=C/c3ccccc3)C2=O)C(=O)O
42126	CHEMBL29322		0	521.54	1.72	159.89	9	2	1	9	N	2.68		2.22	-1.48	2	37	.22	10	2	0	521.1257	ACID	C26H23N3O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCON=C3c4ccccc4c5ccccc35)C2=O)C(=O)O
42548	CHEMBL31265		0	439.48	.11	159.89	9	2	0	9	N	2.68		1.2	-2.51	0	30	.22	10	2	0	439.1413	ACID	C19H25N3O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCCC3)C2=O)C(=O)O
42567	CHEMBL287590		0	347.39	-2.26	138.03	6	3	0	4	N	3.12	6.84	.35	-2.94	1	24	.53	7	4	0	347.094	ACID	C16H17N3O4S	CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O
42623	CHEMBL32296		0	367.42	.37	133.6	7	2	0	6	N	3.13		1.41	-2.23	0	25	.39	8	2	0	367.1202	ACID	C16H21N3O5S	CC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCC3)C2=O)C(=O)O
42660	CHEMBL31810		0	381.45	.82	133.6	7	2	0	6	N	3.13		1.93	-1.7	0	26	.4	8	2	0	381.1358	ACID	C17H23N3O5S	CC1=C(N2C(SC1)C(NC(=O)CCON=C3CCCCC3)C2=O)C(=O)O
42661	CHEMBL287266		0	397.49	1.65	133.6	7	2	0	10	N	3.13		2.94	-.7	0	27	.25	8	2	0	397.1671	ACID	C18H27N3O5S	CCCC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)CCC
42928	CHEMBL31272		0	475.56	4.1	121.83	5	3	0	10	N	11.05		6.86	6.86	3	34	.38	7	3	0	475.1566	NEUTRAL	C26H25N3O4S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](NC2=O)Sc3ccccc3)OCc4ccccc4
42977	CHEMBL30431		0	455.47	-1.05	227.04	11	3	1	8	N	2.66		-1.32	-5.06	1	30	.19	12	4	1	455.0569	ACID	C16H17N5O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3cnc(N)s3
42981	CHEMBL31582		0	437.9	1.74	133.6	7	2	0	7	N	3.13		3.27	-.36	1	29	.29	8	2	0	437.0812	ACID	C19H20ClN3O5S	C\C(=N/OCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C)\c3ccc(Cl)cc3
43011	CHEMBL30485		0	399.42	-1.31	159.89	9	2	0	9	N	2.68		.16	-3.54	0	27	.16	10	2	0	399.11	ACID	C16H21N3O7S	CC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)C
43049	CHEMBL416208		0	455.53	.94	159.89	9	2	0	13	N	2.68		2.2	-1.5	0	31	.14	10	2	0	455.1726	ACID	C20H29N3O7S	CCCC(=NOCCC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)CCC
43167	CHEMBL31363		0	439.5	2.97	105.76	5	3	0	11	N	11.05		5.73	5.73	2	32	.47	8	3	0	439.2107	NEUTRAL	C24H29N3O5	CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
43403	CHEMBL30401		0	459.49	3.55	105.76	5	3	0	10	N	11.05		5.75	5.75	3	34	.4	8	3	0	459.1794	NEUTRAL	C26H25N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4
43449	CHEMBL285347	L-627 | Biapenem | LJ-C10627 | CL-186815	0	350.39	-2.25	127.67	6	1	0	4	N	4.25		-6.14	-5.54	1	24	.48	8	1	0	350.1049	ACID	C15H18N4O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3
43513	CHEMBL282602		0	459.49	3.55	105.76	5	3	0	10	N	11.05		5.75	5.75	3	34	.4	8	3	0	459.1794	NEUTRAL	C26H25N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)Oc3ccccc3)OCc4ccccc4
43547	CHEMBL284984		0	473.52	3.37	105.76	5	3	0	11	N	11.05		6.43	6.43	3	35	.37	8	3	0	473.1951	NEUTRAL	C27H27N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OCc3ccccc3)OCc4ccccc4
43617	CHEMBL30969		0	439.5	3.11	105.76	5	3	0	12	N	11.05		5.88	5.88	2	32	.35	8	3	0	439.2107	NEUTRAL	C24H29N3O5	CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
43618	CHEMBL30957		0	439.5	2.71	105.76	5	3	0	10	N	11.05		5.63	5.63	2	32	.49	8	3	0	439.2107	NEUTRAL	C24H29N3O5	CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
43653	CHEMBL287630		0	507.56	3.09	139.04	6	3	1	10	N	10.81		4.96	4.96	3	36	.36	9	3	0	507.1464	NEUTRAL	C26H25N3O6S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)S(=O)(=O)c3ccccc3)OCc4ccccc4
43704	CHEMBL31788		0	475.56	4.1	121.83	5	3	0	10	N	11.05		6.86	6.86	3	34	.38	7	3	0	475.1566	NEUTRAL	C26H25N3O4S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)Sc3ccccc3)OCc4ccccc4
43724	CHEMBL281518		0	367.4	1.71	96.52	4	3	0	8	N	11.05		3.22	3.22	2	27	.62	7	3	0	367.1532	NEUTRAL	C20H21N3O4	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2CNC2=O)OCc3ccccc3
43731	CHEMBL30662		0	547.67	-4.48	238.61	12	4	2	11	N	4.27	8.88	-2.09	-4.6	1	35	.15	13	4	1	547.1341	ZWITTERION	C19H29N7O6S3	CNS(=O)(=O)CCn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
43828	CHEMBL283622		0	470.57	-4	204.29	11	4	1	9	N	4.27	8.89	-2.11	-4.62	1	31	.2	11	4	1	470.1406	ZWITTERION	C18H26N6O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCO)C3
43853	CHEMBL417303		0	425.43	1.75	122.83	6	3	0	10	N	11.05		4.28	4.28	2	31	.39	9	3	0	425.1587	NEUTRAL	C22H23N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
43891	CHEMBL281672		0	367.4	1.71	96.52	4	3	0	8	N	11.05		3.22	3.22	2	27	.62	7	3	0	367.1532	NEUTRAL	C20H21N3O4	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2CNC2=O)OCc3ccccc3
43908	CHEMBL284420		0	502.61	-1.88	184.06	10	3	1	8	N	4.27	8.85	-.23	-2.75	2	34	.27	10	3	0	502.1457	ZWITTERION	C22H26N6O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4c5ccccc5)C3
43934	CHEMBL148	Imipenem hydrate | Imipemide | Imipenem | MK-0787	4	299.35	-1.62	139.02	6	4	0	7	N	4.29	10.62	-2.95	-5.45	0	20	.19	7	4	0	299.094	ZWITTERION	C12H17N3O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N
44229	CHEMBL285585		0	487.5	3.42	122.83	6	3	0	11	N	11.05		6.44	6.44	3	36	.28	9	3	0	487.1743	NEUTRAL	C27H25N3O6	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OC(=O)c3ccccc3)OCc4ccccc4
44277	CHEMBL30356		0	515.56	3.91	122.83	6	3	1	13	N	11.05		6.42	6.42	3	38	.23	9	3	0	515.2056	NEUTRAL	C29H29N3O6	O=C(CCc1ccccc1)O[C@@H]2NC(=O)[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4
44312	CHEMBL286709		0	511.62	-4.15	213.16	11	4	2	10	N	4.27	8.88	-2.15	-4.66	1	34	.18	12	4	1	511.1672	ZWITTERION	C20H29N7O5S2	CNC(=O)CCn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
44477	CHEMBL283284		0	561.7	-4.27	229.82	12	3	2	11	N	4.27	8.88	-1.53	-4.04	1	36	.17	13	3	1	561.1498	ZWITTERION	C20H31N7O6S3	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCS(=O)(=O)N(C)C)C3
44514	CHEMBL30815		0	511.62	-4.19	204.37	11	3	2	9	N	4.27	8.86	-2.09	-4.6	1	34	.21	12	3	1	511.1672	ZWITTERION	C20H29N7O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CC(=O)N(C)C)C3
44528	CHEMBL30680		0	497.63	-3.32	187.3	11	3	1	10	N	4.27	8.9	-1.39	-4.42	1	33	.22	11	3	1	497.1879	ZWITTERION	C20H31N7O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCN(C)C)C3
44547	CHEMBL30260		0	440.54	-3.46	184.06	10	3	0	7	N	4.27	8.89	-1.51	-4.02	1	29	.28	10	3	0	440.13	ZWITTERION	C17H24N6O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4C)C3
44575	CHEMBL30602		0	503.6	-3.03	196.95	11	3	2	8	N	4.27	8.81	-1.57	-4.09	2	34	.25	11	3	1	503.1409	ZWITTERION	C21H25N7O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4c5ccncc5)C3
44586	CHEMBL30632		0	512.67	-4.68	184.06	10	3	1	10	N	4.27	8.81	-5.02	-5.28	1	34	.16	11	3	1	512.2114	ZWITTERION	C21H34N7O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CC[N+](C)(C)C)C3
44876	CHEMBL777	BRL-14151 | Clavulanate potassium | Clavulanic Acid | BRL-14151K | Clavulanate	4	199.16	-1.24	87.07	5	2	0	2	N	3.68		-.32	-3.73	0	14	.54	6	2	0	199.0481	ACID	C8H9NO5	OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)O
45238	CHEMBL416028		0	497.59	-4.4	213.16	11	4	1	9	N	4.27	8.84	-2.1	-4.61	1	33	.19	12	4	1	497.1515	ZWITTERION	C19H27N7O5S2	CNC(=O)Cn1nnnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
45270	CHEMBL284233		0	497.59	-4.36	227.15	11	4	1	10	N	4.27	8.9	-2.42	-4.93	1	33	.18	12	5	1	497.1515	ZWITTERION	C19H27N7O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnnn4CCC(=O)N)C3
45495	CHEMBL33235		0	462.57	.5	184.14	6	1	0	6	N	4.05		-5	-4.4	3	30	.41	8	1	0	462.049	ACID	C19H18N4O4S3	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])Sc3nc4c(C[n+]5ccn(C)c5)csc4s3
45589	CHEMBL289236		0	430.34	3.05	45.55	3	0	0	4	N		6.99	2.38	2.24	2	27	.55	5	0	0	429.1052	NEUTRAL	C21H24BrN3O2	BrC1CN(CCCn2c3C4CCCCN4CC(=O)c3c5ccccc25)C1=O
45598	CHEMBL34381		0	456.54	.96	155.9	6	1	0	6	N	4.07		-5.14	-4.54	3	31	.43	8	1	0	456.0926	ACID	C21H20N4O4S2	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])Sc3nc4cc(C[n+]5ccn(C)c5)ccc4s3
46899	CHEMBL32486		0	326.41	3.65	74.71	3	1	0	4	N	11.9		2.61	2.61	2	23	.87	4	1	0	326.1089	NEUTRAL	C18H18N2O2S	C[C@@H](NC(=O)N1C(CC1=O)Sc2ccccc2)c3ccccc3
46935	CHEMBL32166		0	546.7	4.36	126.07	6	3	1	13	N	11.38		4.9	4.9	1	39	.32	10	3	0	546.3417	NEUTRAL	C29H46N4O6	CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@@H](C)c2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
46936	CHEMBL263736		0	532.67	3.98	126.07	6	3	1	13	N	11.38		4.55	4.55	1	38	.33	10	3	0	532.3261	NEUTRAL	C28H44N4O6	CC(C)C[C@@H](COC1CC(=O)N1C(=O)NCc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
47070	CHEMBL32936		0	399.52	2.41	105.76	5	3	0	11	N	11.38		3.47	3.47	0	28	.46	8	3	0	399.2733	NEUTRAL	C20H37N3O5	CC(C)C[C@@H](COC1CC(=O)N1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
47224	CHEMBL433040		0	368.45	3.32	91.78	4	1	0	6	N	11.9		2.16	2.16	2	26	.63	5	1	0	368.1195	NEUTRAL	C20H20N2O3S	C[C@@H](NC(=O)N1C(CC1=O)SCC(=O)c2ccccc2)c3ccccc3
47305	CHEMBL32559		0	341.43	2.5	87.6	4	1	0	5	N	11.91	5.2	.98	.98	2	24	.85	5	1	0	341.1198	NEUTRAL	C18H19N3O2S	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccncc2)c3ccccc3
47342	CHEMBL287467		0	341.43	2.72	87.6	4	1	0	5	N	11.91	4.33	1.15	1.15	2	24	.85	5	1	0	341.1198	NEUTRAL	C18H19N3O2S	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3
47343	CHEMBL32171		0	341.43	2.5	87.6	4	1	0	5	N	11.91	4.75	1.05	1.05	2	24	.85	5	1	0	341.1198	NEUTRAL	C18H19N3O2S	C[C@@H](NC(=O)N1C(CC1=O)SCc2cccnc2)c3ccccc3
47344	CHEMBL286322		0	354.47	3.97	74.71	3	1	0	6	N	11.93		3.03	3.03	2	25	.8	4	1	0	354.1402	NEUTRAL	C20H22N2O2S	C[C@@H](NC(=O)N1C(CC1=O)SCCc2ccccc2)c3ccccc3
47677	CHEMBL284684		0	278.26	-.38	95.94	5	2	0	6	N	2.8		-.5	-4.19	1	20	.69	7	2	0	278.0903	ACID	C13H14N2O5	OC(=O)CON1C[C@H](NC(=O)Cc2ccccc2)C1=O
47803	CHEMBL284729		0	292.29	0	95.94	5	2	0	6	N	2.8		.04	-3.66	1	21	.72	7	2	0	292.1059	ACID	C14H16N2O5	C[C@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1OCC(=O)O
47867	CHEMBL35797		0	355.45	3.24	87.6	4	1	0	6	N	11.91	4.33	1.66	1.66	2	25	.81	5	1	0	355.1354	NEUTRAL	C19H21N3O2S	CC[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3
47907	CHEMBL36353		0	357.43	1.83	107.83	5	2	0	6	N	11.4	4.33	.18	.18	2	25	.77	6	2	0	357.1147	NEUTRAL	C18H19N3O3S	OC[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3
47908	CHEMBL36010		0	371.45	2.21	96.83	5	1	0	8	N	12.1	4.33	.97	.97	2	26	.57	6	1	0	371.1304	NEUTRAL	C19H21N3O3S	O=C(NCCOCc1ccccc1)N2C(CC2=O)SCc3ccccn3
47915	CHEMBL288793		0	454.58	4.47	101.01	5	1	0	9	N	11.92		3.29	3.29	2	32	.45	6	1	0	454.1926	NEUTRAL	C25H30N2O4S	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccc(CC(=O)OC(C)(C)C)cc2)c3ccccc3
47951	CHEMBL34840		0	369.48	3.7	87.6	4	1	0	6	N	11.92	4.33	2.19	2.19	2	26	.79	5	1	0	369.1511	NEUTRAL	C20H23N3O2S	CC[C@@H](NC(=O)N1[C@@H](SCc2ccccn2)[C@H](C)C1=O)c3ccccc3
47998	CHEMBL285920		0	546.7	4.36	126.07	6	3	1	13	N	11.38		4.9	4.9	1	39	.32	10	3	0	546.3417	NEUTRAL	C29H46N4O6	CC(C)C[C@@H](COC1CC(=O)N1C(=O)N[C@H](C)c2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
47999	CHEMBL35762		0	548.74	4.73	142.13	6	3	1	13	N	11.39		4.7	4.7	1	38	.3	9	3	0	548.3032	NEUTRAL	C28H44N4O5S	CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc2ccccc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
48000	CHEMBL35353		0	574.82	5.64	132.9	5	3	2	14	N	11.92		5.04	5.04	1	40	.25	8	3	1	574.3553	NEUTRAL	C31H50N4O4S	CC[C@H](NC(=O)N1C(CC1=O)SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c2ccccc2
48036	CHEMBL32918		0	340.44	3.65	74.71	3	1	0	5	N	11.93		2.3	2.3	2	24	.84	4	1	0	340.1245	NEUTRAL	C19H20N2O2S	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccc2)c3ccccc3
49472	CHEMBL34093		0																					C16H17N3O4S.C8H11NO5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O
49550	CHEMBL35138		0																					C15H23N3O3S.C8H11NO5S	CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O
50335	CHEMBL285269		0																					C16H19N3O4S.C8H11NO5S	CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O
51899	CHEMBL38276		0	396.41	1.75	134.94	7	0	0	6	N			1.26	1.26	1	27	.31	9	0	0	396.0991	NEUTRAL	C17H20N2O7S	CC(C)(C)OC(=O)[C@H]1CS(=O)(=O)C2C(Cc3ccc(cc3)[N+](=O)[O-])C(=O)N12
52039	CHEMBL37636		0	381.42	4.25	46.61	3	0	0	4	N			5.71	5.71	4	29	.3	4	0	0	381.1365	NEUTRAL	C25H19NO3	CC(=O)OC1[C@H](N(C1=O)c2cccc3cc4ccccc4cc23)c5ccccc5
52041	CHEMBL290128		0	432.47	4.33	59.5	4	0	0	4	N		3.9	6.39	6.39	5	33	.24	5	0	0	432.1474	NEUTRAL	C28H20N2O3	CC(=O)OC1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccn6
52075	CHEMBL417879		0	381.42	4.25	46.61	3	0	0	4	N			5.71	5.71	4	29	.3	4	0	0	381.1365	NEUTRAL	C25H19NO3	CC(=O)OC1[C@@H](N(C1=O)c2cc3ccccc3c4ccccc24)c5ccccc5
52435	CHEMBL284735		0	431.48	5.15	46.61	3	0	1	4	N			6.9	6.9	5	33	.23	4	0	1	431.1521	NEUTRAL	C29H21NO3	CC(=O)OC1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6
52436	CHEMBL35994		0	331.36	3.34	46.61	3	0	0	4	N			4.53	4.53	3	25	.54	4	0	0	331.1208	NEUTRAL	C21H17NO3	CC(=O)OC1[C@H](N(C1=O)c2cccc3ccccc23)c4ccccc4
52441	CHEMBL288158		0	415.48	6.04	29.54	2	0	1	4	N			6.6	6.6	5	32	.27	3	0	1	415.1572	NEUTRAL	C29H21NO2	O=C1C(Oc2ccccc2)[C@@H](N1c3cc4ccccc4c5ccccc35)c6ccccc6
52634	CHEMBL33896		0	465.54	6.95	29.54	2	0	1	4	N			7.78	7.78	6	36	.21	3	0	1	465.1729	NEUTRAL	C33H23NO2	O=C1C(Oc2ccccc2)[C@@H](N1c3cc4c5ccccc5ccc4c6ccccc36)c7ccccc7
52662	CHEMBL285953		0	431.48	5.15	46.61	3	0	1	4	N			6.9	6.9	5	33	.23	4	0	1	431.1521	NEUTRAL	C29H21NO3	CC(=O)OC1C(N(C1=O)c2ccccc2)c3cc4c5ccccc5ccc4c6ccccc36
52663	CHEMBL36431		0	469.53	5.91	46.61	3	0	1	4	N			7.86	7.86	5	36	.24	4	0	1	469.1678	NEUTRAL	C32H23NO3	CC(=O)OC1[C@@H](N(C1=O)c2cccc3cc4c(Cc5cc6ccccc6cc45)cc23)c7ccccc7
52664	CHEMBL36628		0	518.56	6	57.69	3	0	2	3	N			6.49	6.49	6	40	.16	5	0	1	518.163	NEUTRAL	C35H22N2O3	O=C1C([C@@H](N1c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6)N7C(=O)c8ccccc8C7=O
52666	CHEMBL36717		0	405.44	4.54	46.61	3	0	0	4	N			6.17	6.17	5	31	.25	4	0	0	405.1365	NEUTRAL	C27H19NO3	CC(=O)OC1[C@@H](N(C1=O)c2ccc3ccc4cccc5ccc2c3c45)c6ccccc6
52873	CHEMBL286934		0	563.6	5.57	110.21	7	1	2	12	N	9.94		5.73	5.73	4	42	.18	8	1	1	563.1944	NEUTRAL	C34H29NO7	Oc1ccc(C[C@H]2[C@H](N(C(=O)Cc3cccc(c3)C(=O)OCc4ccccc4)C2=O)C(=O)OCc5ccccc5)cc1
53112	CHEMBL288296		0	449.52	4.53	89.13	5	0	0	8	N			4.56	4.56	3	32	.37	6	0	0	449.1297	NEUTRAL	C25H23NO5S	Cc1ccc(cc1)S(=O)(=O)N2[C@@H]([C@H](Cc3ccccc3)C2=O)C(=O)OCc4ccccc4
53145	CHEMBL36676		0	480.49	4.04	134.94	7	0	0	9	N			4.37	4.37	3	34	.2	9	0	0	480.0991	NEUTRAL	C24H20N2O7S	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2[C@H](COC(=O)c3ccccc3)[C@H](Cc4ccccc4)C2=O
53150	CHEMBL37059		0	387.45	2.92	89.13	5	0	0	8	N			3.61	3.61	2	27	.51	6	0	0	387.114	NEUTRAL	C20H21NO5S	CCS(=O)(=O)N1[C@H](COC(=O)c2ccccc2)[C@H](Cc3ccccc3)C1=O
53153	CHEMBL36215		0	443.45	4.08	100.98	6	1	0	8	N	3.73		4.17	1.13	3	33	.32	7	1	0	443.1369	ACID	C26H21NO6	OC(=O)c1ccc(cc1)C(=O)OC[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c4ccccc4
53177	CHEMBL289238		0	635.62	5.07	164.57	10	2	2	14	N	4.08		4.94	.8	4	47	.14	11	2	2	635.1791	ACID	C36H29NO10	OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccc(cc5)C(=O)O)cc1
53200	CHEMBL284762		0	607.61	5.2	147.51	9	2	2	13	N	4.08		5.01	2.08	4	45	.16	10	2	1	607.1842	ACID	C35H29NO9	OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccccc5)cc1
53214	CHEMBL36919		0	399.44	4.45	63.68	4	0	0	7	N			4.44	4.44	3	30	.34	5	0	0	399.1471	NEUTRAL	C25H21NO4	O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)c3ccccc3)c4ccccc4
53215	CHEMBL37038		0	443.45	3.97	100.98	6	1	0	8	N	4.08		3.65	.72	3	33	.32	7	1	0	443.1369	ACID	C26H21NO6	OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)c4ccccc4)cc1
53367	CHEMBL37039		0	415.44	4.1	83.91	5	1	0	7	N	9.94		3.72	3.72	3	31	.36	6	1	0	415.142	NEUTRAL	C25H21NO5	Oc1ccc(C[C@H]2[C@H](N(C(=O)c3ccccc3)C2=O)C(=O)OCc4ccccc4)cc1
53392	CHEMBL286935		0	591.61	5.44	127.27	8	1	2	13	N	4.08		5.66	2.74	4	44	.16	9	1	1	591.1893	ACID	C35H29NO8	OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)OCc5ccccc5)cc1
53507	CHEMBL37818		0	435.49	4.15	89.13	5	0	0	8	N			4.27	4.27	3	31	.39	6	0	0	435.114	NEUTRAL	C24H21NO5S	O=C(OC[C@@H]1[C@H](Cc2ccccc2)C(=O)N1S(=O)(=O)c3ccccc3)c4ccccc4
53508	CHEMBL290489		0	449.52	4.64	89.13	5	0	0	8	N			4.81	4.81	3	32	.37	6	0	0	449.1297	NEUTRAL	C25H23NO5S	Cc1ccc(cc1)S(=O)(=O)N2[C@H](COC(=O)c3ccccc3)[C@H](Cc4ccccc4)C2=O
54017	CHEMBL35781		0	547.6	5.81	89.97	6	0	2	12	N			6.39	6.39	4	41	.16	7	0	1	547.1995	NEUTRAL	C34H29NO6	O=C(Cc1cccc(c1)C(=O)OCc2ccccc2)N3[C@@H]([C@H](Cc4ccccc4)C3=O)C(=O)OCc5ccccc5
54079	CHEMBL37153		0	501.48	3.63	138.28	8	2	1	10	N	4.08		3.45	-.7	3	37	.32	9	2	0	501.1424	ACID	C28H23NO8	OC(=O)c1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc4cccc(c4)C(=O)O)cc1
54082	CHEMBL285618		0	547.6	5.92	89.97	6	0	2	12	N			6.54	6.54	4	41	.16	7	0	1	547.1995	NEUTRAL	C34H29NO6	O=C(Cc1cccc(c1)C(=O)OCc2ccccc2)N3[C@H](COC(=O)c4ccccc4)[C@H](Cc5ccccc5)C3=O
55369	CHEMBL37378		0	267.69	-.12	100.13	5	1	0	1	N	2.32		1.3	-2.43	0	16	.53	6	1	0	266.9968	ACID	C8H10ClNO5S	CC1(C)C(N2C(C(Cl)C2=O)S1(=O)=O)C(=O)O
55505	CHEMBL36731		0																					C16H19N3O5S.C8H11NO5S	CC1(C)S[C@@H]2[C@H](NC(=O)C(N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.CC4(C)[C@@H](N5[C@@H](CC5=O)S4(=O)=O)C(=O)O
56119	CHEMBL287917		0	412.41	.04	147.68	8	2	0	5	N	2.42		1.34	-2.39	1	28	.64	10	2	0	412.094	ACID	C17H20N2O8S	COc1cccc(OC)c1C(=O)N[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)S3(=O)=O)C2=O
56432	CHEMBL819	Oxacillin | Prostaphlin | Cryptocillin | Oxacillin sodium | Bactocill | SQ-16423 | P-12 | SO 16423	4	401.44	1.64	138.04	6	2	0	4	N	2.44		2.55	-1.18	2	28	.75	8	2	0	401.1045	ACID	C19H19N3O5S	Cc1onc(c2ccccc2)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O
60015	CHEMBL42268		0	344.38	.18	149.3	7	3	0	7	N	2.45		.58	-4.16	0	23	.44	8	3	0	344.1042	ACID	C14H20N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)CCCCC(=O)O)C(=O)N2[C@H]1C(=O)O
61357	CHEMBL41185		0	506.59	-5.89	219.04	10	6	2	11	N	4.27	7.85	-2.8	-5.39	0	33	.15	12	6	2	506.1505	ACID	C19H30N4O8S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)NCCO
61371	CHEMBL43018		0	638.68	-1.59	340.84	16	5	2	10	N	3.74	1.95	-.99	-4.67	2	41	.09	16	6	2	638.013	ACID	C21H18N8O8S4	Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5cnns5
61388	CHEMBL40665		0	502.6	-4.74	198.81	9	5	1	11	N	4.27	7.85	-1.37	-3.95	0	33	.14	11	5	1	502.1556	ACID	C20H30N4O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)NCC=C
61391	CHEMBL288052		0	476.57	-5.35	198.81	9	5	0	9	N	4.27	7.89	-2.05	-4.63	0	31	.2	11	5	1	476.1399	ACID	C18H28N4O7S2	CNS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
61438	CHEMBL42858		0	462.54	-5.56	212.8	9	5	0	8	N	4.27	7.87	-2.51	-5.09	0	30	.22	11	6	2	462.1243	ACID	C17H26N4O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N
61672	CHEMBL294974		0	680.65	-2.92	367.72	19	6	3	12	N	9.94		3.05	3.05	2	45	.06	20	7	2	680.0526	NEUTRAL	C22H20N10O10S3	Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5nnnn5CC(=O)O
61680	CHEMBL158	Azactam | Cayston | SQ-26776 | Aztreonam | SO-26776	4	435.43	-1.04	238.19	11	4	1	7	N	-.24	1.34	.49	-4.32	1	28	.17	13	5	1	435.0519	ACID	C13H17N5O8S2	C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
61682	CHEMBL44354	Ceftazidime | Ceftazidime Sodium | LY-139381 | Tazidime | Pentacef | GR-20263 | Tazicef | Kefazim | Fortum | Fortaz | Ceftazidime (arginine formulation) | Ceptaz | Fortam	4	546.58	-.69	244.75	11	3	2	9	N	2.43	1.34	-2.5	-2.95	2	37	.15	13	4	1	546.0991	ACID	C22H22N6O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4)C(=O)O
61720	CHEMBL417702		0	440.51	-5.03	173.36	8	5	0	8	N	4.27	7.9	-2.12	-4.69	0	30	.23	10	5	0	440.173	ACID	C19H28N4O6S	CNC(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
61765	CHEMBL42054		0	426.49	-5.23	187.36	8	5	0	8	N	4.27	7.96	-2.4	-4.97	0	29	.24	10	6	1	426.1573	ACID	C18H26N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N
61798	CHEMBL44069		0	470.54	-5.57	193.59	9	6	1	10	N	4.27	7.92	-2.75	-5.33	0	32	.17	11	6	2	470.1835	ACID	C20H30N4O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)NCCO
61862	CHEMBL41058		0	532.63	-5.46	199.25	10	4	1	9	N	4.27	7.89	-1.67	-4.35	0	35	.21	12	4	1	532.1662	ACID	C21H32N4O8S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N4CCOCC4
61898	CHEMBL416804		0	490.59	-5.15	190.02	9	4	0	9	N	4.27	7.88	-1.49	-4.15	0	32	.23	11	4	1	490.1556	ACID	C19H30N4O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N(C)C
61902	CHEMBL289511		0	520.62	-5.69	210.25	10	5	1	11	N	4.27	7.87	-2.46	-5.05	0	34	.16	12	5	1	520.1662	ACID	C20H32N4O8S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N(C)CCO
61913	CHEMBL296117		0	516.63	-4.69	190.02	9	4	1	9	N	4.27	7.87	-1.07	-3.75	0	34	.22	11	4	1	516.1712	ACID	C21H32N4O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCS(=O)(=O)N4CCCC4
62116	CHEMBL290717		0	638.68	-1.78	340.84	16	5	2	10	N	3.72	1.95	-1.26	-4.95	2	41	.08	16	6	2	638.013	ACID	C21H18N8O8S4	Nc1nc(cs1)\C(=N\OCC2=CC(=O)C(=CN2O)O)\C(=O)N[C@H]3[C@H]4CSC(=C(N4C3=O)C(=O)O)CSc5nncs5
62147	CHEMBL288563		0	709.75	-1.02	365.25	17	6	3	12	N	3.74	2.58	-.77	-5.78	2	46	.07	17	7	2	709.0389	ACID	C25H23N7O10S4	Cc1nc(SCC2=C(N3[C@H](CS2)[C@H](NC(=O)\C(=N/OCC4=CC(=O)C(=CN4O)O)\c5csc(N)n5)C3=O)C(=O)O)sc1CC(=O)O
62262	CHEMBL435369		0	519.57	1.48	222.34	8	2	1	8	N	2.27		-.57	-4.3	2	34	.29	10	2	0	519.0229	ACID	C21H17N3O7S3	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\[S+]([O-])c4ccc(cc4)[N+](=O)[O-]
62299	CHEMBL295636		0	428.5	.1	182.77	7	2	0	6	N	2.21		-1.07	-4.8	1	27	.6	8	2	0	428.017	ACID	C16H16N2O6S3	CS(=O)(=O)\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
62301	CHEMBL290518		0	412.5	.01	176.52	6	2	0	6	N	2.32		-1.32	-5.05	1	26	.62	7	2	0	412.0221	ACID	C16H16N2O5S3	C[S+]([O-])\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
62329	CHEMBL42333		0	454.54	-4.82	164.58	8	4	0	8	N	4.27	7.92	-1.92	-4.58	0	31	.27	10	4	0	454.1886	ACID	C20H30N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N(C)C
62402	CHEMBL40979		0	480.58	-4.36	164.58	8	4	0	8	N	4.27	7.94	-1.78	-4.44	0	33	.25	10	4	0	480.2043	ACID	C22H32N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)N4CCCC4
62673	CHEMBL43685		0	488.6	2.07	176.52	6	2	0	7	N	2.31		.23	-3.5	2	32	.56	7	2	0	488.0534	ACID	C22H20N2O5S3	Cc1ccc(cc1)[S+]([O-])\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O
62948	CHEMBL289874		0	342.43	.95	138.47	6	2	0	5	N	4.1	.74	-2.58	-5.75	0	22	.56	6	2	0	342.0708	ACID	C14H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC3
62949	CHEMBL43211		0	340.39	.11	123.45	6	2	0	4	N	4.15		-2.69	-5.82	0	23	.7	7	2	0	340.1093	ACID	C15H20N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=O)N3CCCC3
62992	CHEMBL40369		0	330.42	1.07	138.47	6	2	0	5	N	4.1	.93	-2.3	-5.5	0	21	.57	6	2	0	330.0708	ACID	C13H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)C
63025	CHEMBL295201		0	344.45	1.42	138.47	6	2	0	6	N	4.1	.93	-1.79	-4.99	0	22	.55	6	2	0	344.0864	ACID	C14H20N2O4S2	CCN(C)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O
63050	CHEMBL42083		0	398.52	2.53	166.7	6	2	0	6	N	4.05		-1.08	-4.31	1	25	.55	6	2	0	398.0429	ACID	C16H18N2O4S3	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)c3cccs3
63051	CHEMBL43551		0	406.52	2.66	138.47	6	2	0	7	N	4.09	.9	-.67	-3.87	1	27	.53	6	2	0	406.1021	ACID	C19H22N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)Cc3ccccc3
63052	CHEMBL295753		0	392.49	2.74	138.47	6	2	0	6	N	4.07		-.85	-4.07	1	26	.56	6	2	0	392.0864	ACID	C18H20N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)c3ccccc3
63065	CHEMBL44251		0	358.48	1.94	138.47	6	2	0	7	N	4.1	.93	-1.28	-4.48	0	23	.53	6	2	0	358.1021	ACID	C15H22N2O4S2	CCCN(C)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O
63066	CHEMBL43914		0	374.48	.88	158.69	7	3	0	8	N	4.1	.72	-2.43	-5.64	0	24	.42	7	3	0	374.097	ACID	C15H22N2O5S2	CCN(CCO)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O
63089	CHEMBL291151		0	456.58	3.56	138.47	6	2	0	7	N	4.09	.66	.52	-2.69	2	31	.48	6	2	0	456.1177	ACID	C23H24N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)Cc3cccc4ccccc34
63181	CHEMBL41734		0	385.5	-2.01	141.71	7	2	0	5	N	4.11	6.54	-2.55	-5.54	0	25	.41	7	2	0	385.113	ACID	C16H23N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCN(C)CC3
63205	CHEMBL42834		0	342.43	1.08	138.47	6	2	0	5	N	4.09	.75	-2.59	-5.77	0	22	.57	6	2	0	342.0708	ACID	C14H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC3
63207	CHEMBL298008		0	476.63	1.26	138.47	6	2	0	7	N	4.11		-3.71	-3.11	1	32	.35	7	2	0	476.1678	ACID	C23H30N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC[N+](C)(Cc4ccccc4)CC3
63208	CHEMBL43960		0	400.54	-.33	138.47	6	2	0	5	N	4.11		-5.6	-5	0	26	.37	7	2	0	400.1365	ACID	C17H26N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC[N+](C)(C)CC3
63305	CHEMBL43620		0	441.5	-4.38	170.56	9	4	0	9	N	4.27	7.85	-1.39	-4.06	0	30	.2	10	4	0	441.157	ACID	C19H27N3O7S	COC(=O)CCNC(=O)[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
63306	CHEMBL43056		0	427.47	-4.61	181.56	9	5	0	8	N	4.26	7.99	-1.88	-5.58	0	29	.24	10	5	0	427.1413	ACID	C18H25N3O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)NCCC(=O)O
63550	CHEMBL296191		0	400.51	1.08	158.69	7	3	0	5	N	4.13	.13	-2.42	-5.57	0	26	.46	7	3	0	400.1127	ACID	C17H24N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC(O)CC3
63551	CHEMBL298455		0	386.49	.5	158.69	7	3	0	5	N	4.13		-2.82	-5.97	0	25	.46	7	3	0	386.097	ACID	C16H22N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC(O)CC3
63552	CHEMBL297144		0	372.46	.44	158.69	7	3	0	5	N	4.1		-3.12	-6.3	0	24	.47	7	3	0	372.0814	ACID	C15H20N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCC(O)C3
63553	CHEMBL42746		0	358.43	.38	158.69	7	3	0	5	N	4.1		-3.43	-6.61	0	23	.47	7	3	0	358.0657	ACID	C14H18N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CC(O)C3
63629	CHEMBL42484		0	384.51	2.45	138.47	6	2	0	5	N	4.13	.74	-1	-4.15	0	25	.55	6	2	0	384.1177	ACID	C17H24N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCCCC3
63661	CHEMBL43845		0	370.49	1.99	138.47	6	2	0	5	N	4.13	.74	-1.53	-4.68	0	24	.56	6	2	0	370.1021	ACID	C16H22N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCCC3
63665	CHEMBL433826		0	356.46	1.53	138.47	6	2	0	5	N	4.1	.74	-2.06	-5.22	0	23	.57	6	2	0	356.0864	ACID	C15H20N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N3CCCC3
63666	CHEMBL289481		0	400.51	1.21	158.69	7	3	0	10	N	4.09	.75	-1.89	-5.09	0	26	.28	7	3	0	400.1127	ACID	C17H24N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(CCCO)CC=C
63728	CHEMBL416248		0	360.45	.53	158.69	7	3	0	7	N	4.09	.72	-2.94	-6.15	0	23	.44	7	3	0	360.0814	ACID	C14H20N2O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC(=S)N(C)CCO
63783	CHEMBL44413		0	358.48	1.77	138.47	6	2	0	7	N	4.1	.93	-1.28	-4.48	0	23	.53	6	2	0	358.1021	ACID	C15H22N2O4S2	CCN(CC)C(=S)SC1=C(N2[C@H]([C@H]1C)[C@@H]([C@@H](C)O)C2=O)C(=O)O
64561	CHEMBL415921		0	434.47	-.62	167.57	9	3	0	8	N	2.67	5.77	-1.18	-4.77	1	30	.21	10	4	0	434.126	ACID	C19H22N4O6S	CN(N)C(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3ccccc3
64596	CHEMBL44601		0	362.4	-.11	150.06	7	4	0	5	N	3.12	5.61	-.57	-4.14	1	25	.32	8	5	0	362.1049	ACID	C16H18N4O4S	CC1=C(N2C(SC1)[C@H](NC(=O)C(NN)c3ccccc3)C2=O)C(=O)O
64953	CHEMBL296091		0	376.43	.09	141.27	7	3	0	5	N	3.12	5.77	-.45	-3.99	1	26	.38	8	4	0	376.1205	ACID	C17H20N4O4S	CN(N)C(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)C)c3ccccc3
64954	CHEMBL296744		0	382.82	-.19	150.06	7	4	0	5	N	1.95	5.61	-.82	-4.47	1	25	.31	8	5	0	382.0503	ACID	C15H15ClN4O4S	NNC(C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
65467	CHEMBL46515		0	420.44	-.83	176.36	9	4	0	8	N	2.67	5.61	-1.31	-4.93	1	29	.18	10	5	0	420.1104	ACID	C18H20N4O6S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)C(NN)c3ccccc3)C2=O)C(=O)O
66135	CHEMBL264372		0	428.44	-.4	172.98	9	2	0	7	N	1.74		.08	-3.66	1	28	.43	10	2	0	428.0348	ACID	C16H16N2O8S2	CS(=O)(=O)OC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
66137	CHEMBL44593		0	410.4	-.55	147.69	8	2	0	7	N	3.9		-1.7	-5.02	1	28	.45	10	2	0	410.0784	ACID	C17H18N2O8S	CS(=O)(=O)OC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
66138	CHEMBL46973		0	382.41	.49	166.54	7	2	0	6	N	2.13		-.1	-3.84	1	25	.53	8	2	0	382.0293	ACID	C15H14N2O6S2	COC(=O)C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
66314	CHEMBL296247		0	360.36	.28	105.17	6	2	0	7	N	4.14		-.62	-3.79	1	26	.68	8	2	0	360.1321	ACID	C18H20N2O6	COCC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
66315	CHEMBL264301		0	350.35	.26	152.24	6	3	0	5	N	3.4		-2.31	-6.9	1	24	.65	8	3	0	350.0573	ACID	C15H14N2O6S	OC(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
66316	CHEMBL42986		0	368.38	.26	177.54	7	3	0	5	N	2.18		-.32	-5.05	1	24	.62	8	3	0	368.0137	ACID	C14H12N2O6S2	OC(=O)C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
66665	CHEMBL46829		0	475.52	.5	204.63	9	3	0	7	N	2.43	1.7	-3.11	-2.56	2	32	.22	11	4	1	475.0858	ACID	C19H19N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4
66709	CHEMBL295283		0	457.48	.5	179.33	8	3	0	7	N	3.98	1.71	-4.66	-4.08	2	32	.23	11	4	1	457.1294	ACID	C20H21N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4
66866	CHEMBL297328		0	350.75	.75	95.94	5	2	0	5	N	3.13		-.53	-4.17	1	24	.76	7	2	0	350.0669	ACID	C16H15ClN2O5	OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
67031	CHEMBL297994		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.77	-5.28	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3COC(CN)C3
67033	CHEMBL46812		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.69	-5.2	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CCO[C@H]3CN
67064	CHEMBL44594		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.77	-5.28	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@@H](CN)C3
67220	CHEMBL48108		0	413.49	-4.33	167.48	8	4	0	7	N	4.29	8.28	-3.06	-5.64	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@@H]3CNC(=O)[C@@H](C)N
67223	CHEMBL46668		0	413.49	-4.33	167.48	8	4	0	7	N	4.29	8.28	-3.06	-5.64	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@H]3CNC(=O)[C@@H](C)N
67345	CHEMBL47184		0	413.49	-4.29	167.48	8	4	0	7	N	4.29	8.24	-2.46	-5.04	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](C)N
67347	CHEMBL46863		0	489.58	-2.74	167.48	8	4	0	9	N	4.29	7.14	-.58	-3.39	1	34	.27	9	5	0	489.1934	ACID	C24H31N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](N)Cc4ccccc4
67397	CHEMBL47997		0	441.54	-3.45	167.48	8	4	0	8	N	4.29	8.33	-1.6	-4.17	0	30	.28	9	5	0	441.1934	ACID	C20H31N3O6S	CC(C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
67415	CHEMBL45226		0	330.34	.96	95.94	5	2	0	5	N	3.91		-.98	-4.36	1	24	.78	7	2	0	330.1216	ACID	C17H18N2O5	CC1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
67502	CHEMBL45435		0	365.36	-.65	175.45	8	3	0	5	N	4.13	1.71	-1.94	-5.11	1	25	.35	10	4	0	365.0794	ACID	C14H15N5O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC=C(N2C1=O)C(=O)O)\c3csc(N)n3
67506	CHEMBL47080		0	348.37	.97	121.24	6	2	0	5	N	3.12		1.05	-2.59	1	24	.77	7	2	0	348.078	ACID	C16H16N2O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
67543	CHEMBL43883		0	378.4	.28	130.47	7	2	0	7	N	2.78		.28	-3.42	1	26	.65	8	2	0	378.0886	ACID	C17H18N2O6S	COCC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
67547	CHEMBL44431		0	368.79	.89	121.24	6	2	0	5	N	1.95		1.21	-2.53	1	24	.74	7	2	0	368.0234	ACID	C15H13ClN2O5S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
67548	CHEMBL44432		0	364.37	.48	141.24	6	2	0	6	N	3.45		-1.88	-5.43	1	25	.56	8	2	0	364.0729	ACID	C16H16N2O6S	COC(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
67610	CHEMBL295551		0	266.29	-3.34	103.86	5	3	0	2	N	3.64	10.03	-2.79	-5.29	0	19	.45	6	4	0	266.1267	ZWITTERION	C13H18N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](N)C3=C(N2C1=O)C(=O)O
67634	CHEMBL45161		0	413.49	-4.29	167.48	8	4	0	7	N	4.29	8.24	-2.46	-5.04	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](C)N
67686	CHEMBL45320		0	399.46	-4.78	167.48	8	4	0	7	N	4.29	7.78	-2.82	-5.55	0	27	.31	9	5	0	399.1464	ACID	C17H25N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)CN
67706	CHEMBL47236		0	342.41	-3.87	138.38	7	3	0	5	N	4.29	9.96	-2.53	-5.03	0	23	.43	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@H]3CN
67707	CHEMBL296438		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.69	-5.2	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CCO[C@@H]3CN
67708	CHEMBL295997		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.77	-5.28	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CO[C@H](CN)C3
67716	CHEMBL298093		0	455.57	-3	167.48	8	4	0	9	N	4.29	8.36	-1.09	-3.65	0	31	.27	9	5	0	455.209	ACID	C21H33N3O6S	CC[C@@H](C)[C@@H](N)C(=O)NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
67737	CHEMBL45326		0	342.41	-3.87	138.38	7	3	0	5	N	4.29	9.96	-2.53	-5.03	0	23	.43	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3COC[C@@H]3CN
67739	CHEMBL45384		0	342.41	-3.87	138.38	7	3	0	5	N	4.29	9.96	-2.53	-5.03	0	23	.43	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@@H]3CN
67745	CHEMBL45325		0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.77	-5.28	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@H](CN)C3
67772	CHEMBL43998		0	342.41	-3.87	138.38	7	3	0	5	N	4.29	9.96	-2.53	-5.03	0	23	.43	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3COC[C@H]3CN
68387	CHEMBL48125		0	280.32	-3.13	89.87	5	3	0	3	N	3.65	9.15	-2.14	-4.65	0	20	.48	6	3	0	280.1423	ZWITTERION	C14H20N2O4	CN[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)O
68419	CHEMBL296890		0	294.35	-2.93	81.08	5	2	0	3	N	3.66	8.88	-2.02	-4.53	0	21	.55	6	2	0	294.158	ZWITTERION	C15H22N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](N(C)C)C3=C(N2C1=O)C(=O)O
68455	CHEMBL45216		0	334.41	-1.73	89.87	5	3	0	4	N	3.65	9.47	-.7	-3.2	0	24	.53	6	3	0	334.1893	ZWITTERION	C18H26N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@H]3CCC[C@H](NC4CCCC4)C3=C(N2C1=O)C(=O)O
69074	CHEMBL47506		0	550.56	.27	224.64	11	2	2	8	N	2.52		-4.78	-4.18	1	37	.33	14	2	1	550.0941	ACID	C21H22N6O8S2	OC(=O)C1=C(COC(=O)\N=C\2/O[N-][N+](=C2)N3CCOCC3)CS[C@@H]4[C@H](NC(=O)Cc5cccs5)C(=O)N14
72329	CHEMBL299096	SCH-48375 | SCH-48678	0	401.5	5.53	38.77	3	0	1	8	N		.33	5.93	5.93	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
72958	CHEMBL432690		0	431.52	5.52	48	4	0	1	9	N		2.42	5.78	5.78	3	32	.42	5	0	1	431.2097	NEUTRAL	C27H29NO4	COc1cc(OC)c(N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccccc4)c(OC)c1
73316	CHEMBL50443		0	371.47	5.55	29.54	2	0	1	7	N		.26	5.8	5.8	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccccc4
74398	CHEMBL298097		0	340.32	-1.42	187.8	9	3	0	6	N	8.97	2.14	-.19	-3.94	1	23	.32	11	4	1	340.059	NEUTRAL	C11H12N6O5S	CO\N=C(\C(=O)NC1CN(\N=C\C(=O)O)C1=O)/c2csc(N)n2
74399	CHEMBL48346		0	342.33	-2.08	187.48	9	4	0	7	N	3.84	1.7	-.26	-3.4	1	23	.25	11	5	1	342.0746	ACID	C11H14N6O5S	CO\N=C(\C(=O)NC1CN(NCC(=O)O)C1=O)/c2csc(N)n2
74474	CHEMBL49197		0	382.39	-1.24	176.48	9	3	0	10	N	8.82	1.7	.83	.81	1	26	.15	11	4	1	382.1059	NEUTRAL	C14H18N6O5S	CO\N=C(\C(=O)NC1CN(NCC(=O)OCC=C)C1=O)/c2csc(N)n2
76614	CHEMBL52177		0	499.58	1.45	130.55	8	1	0	10	N	13.53	4.53	3.49	3.49	1	35	.29	9	1	0	499.1777	NEUTRAL	C25H29N3O6S	CN1C=CCC(=C1)C(=O)OCCOC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O
76766	CHEMBL891	Cloxacillin Benzathine | Cloxapen | Dariclox | Ekvacillin | Cloxacillin | Cloxacillin Sodium | Tegopen | Orbenin | P-25 | BRL-1621	4	435.88	2.3	138.04	6	2	0	4	N	2.44		2.83	-.9	2	29	.71	8	2	0	435.0656	ACID	C19H18ClN3O5S	Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O
76795	CHEMBL417193		0	499.58	1.45	130.55	8	1	0	10	N	13.53	4.53	3.49	3.49	1	35	.29	9	1	0	499.1777	NEUTRAL	C25H29N3O6S	CN1C=CCC(=C1)C(=O)OCCOC(=O)C2N3C(SC2(C)C)C(NC(=O)Cc4ccccc4)C3=O
76878	CHEMBL50190		0	548.65	1.42	133.35	7	2	1	9	N	13.1	3.86	4.15	4.15	1	39	.27	9	2	0	548.2093	NEUTRAL	C29H32N4O5S	CN1CC(=C2C=CC=CC2=C1)C(=O)NCCOC(=O)C3N4C(SC3(C)C)C(NC(=O)Cc5ccccc5)C4=O
77054	CHEMBL417013		0	461.49	0	173.44	7	4	0	5	N	2.44		.83	-2.9	1	32	.45	11	4	1	461.1369	ACID	C20H23N5O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O
115361	CHEMBL73702		0	480.56	-.4	179.16	7	3	0	6	N	3.84	6.87	-.19	-3.3	3	33	.4	8	4	0	480.0926	ACID	C23H20N4O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nc4ccccc4s3)c5ccccc5
115371	CHEMBL73393		0	428.46	-2.91	168.73	8	3	0	6	N	3.84	6.87	-2.3	-5.43	2	30	.41	10	4	0	428.1267	ACID	C19H20N6O4S	Cn1cnnc1SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O
115499	CHEMBL72591		0	157.17	.89	57.61	3	1	0	1	Y	-2.68		-.04	-3.2	0	11	.58	4	1	0	157.0739	ACID	C7H11NO3	CC(C)C1CN(C(=O)O)C1=O
115541	CHEMBL73377		0	511.62	-.84	213.2	8	5	1	9	N	3.98	8.33	-1.04	-3.62	2	35	.16	9	7	1	511.1348	ACID	C24H25N5O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3CSC(=N)N)c4ccccc4
115562	CHEMBL73238		0	294.35	2.81	49.41	2	1	0	4	N	12.94		2.36	2.36	2	22	.88	4	1	0	294.1368	NEUTRAL	C18H18N2O2	O=C(NCc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O
115602	CHEMBL303725		0	424.47	-1.63	150.91	7	3	0	6	N	3.92	6.87	-1.18	-4.29	2	30	.47	8	4	0	424.1205	ACID	C21H20N4O4S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccn3)c4ccccc4
115635	CHEMBL73185		0	423.48	-1.02	138.03	6	3	0	6	N	4.07	6.87	-.28	-3.31	2	30	.51	7	4	0	423.1253	ACID	C22H21N3O4S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3)c4ccccc4
115666	CHEMBL72306		0	361.42	-2.6	138.03	6	3	0	5	N	3.71	6.87	-1.63	-4.78	1	25	.49	7	4	0	361.1096	ACID	C17H19N3O4S	CSC1=C(N2[C@H](CC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
115708	CHEMBL70291		0	502.38	-.27	138.03	6	3	1	6	N	3.95	6.87	.35	-2.73	2	31	.47	7	4	0	501.0358	ACID	C22H20BrN3O4S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3Br)c4ccccc4
115733	CHEMBL431576		0	453.51	-1.63	158.26	7	4	0	7	N	3.99	6.87	-1.3	-4.37	2	32	.37	8	5	0	453.1358	ACID	C23H23N3O5S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccccc3CO)c4ccccc4
115763	CHEMBL73622	Brobactam	0	280.14	1.04	82.91	4	1	0	1	N	2.43		4.36	.64	0	14	.57	4	1	0	278.9565	ACID	C8H10BrNO3S	CC1(C)S[C@@H]2[C@H](Br)C(=O)N2[C@H]1C(=O)O
115767	CHEMBL310478		0	424.47	-2.17	150.92	7	3	0	6	N	3.81	6.87	-1.7	-4.81	2	30	.45	8	4	0	424.1205	ACID	C21H20N4O4S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ccncc3)c4ccccc4
115794	CHEMBL310221		0	397.33	2.37	145.87	7	1	0	4	N	2.4	3.71	5.75	2.03	0	20	.57	5	1	0	395.9272	ACID	C11H13BrN2O3S3	C[C@@]1(CSC2=NCCS2)S[C@@H]3[C@H](Br)C(=O)N3[C@H]1C(=O)O
115796	CHEMBL311020		0	213.23	-.31	63.68	4	0	0	4	N			.23	.23	0	15	.47	5	0	0	213.1001	NEUTRAL	C10H15NO4	C[C@@H](COC(=O)C)[C@H]1CN(C(=O)C)C1=O
115797	CHEMBL415266		0	394.27	.74	151.8	8	1	0	4	N	2.41	.66	4.77	1.04	1	21	.45	8	1	0	392.9565	ACID	C10H12BrN5O3S2	Cn1nnnc1SC[C@]2(C)S[C@@H]3[C@H](Br)C(=O)N3[C@H]2C(=O)O
115798	CHEMBL305908		0	379.25	1.16	149.78	7	2	0	4	N	2.41	1.44	4.7	.97	1	20	.45	7	2	0	377.9456	ACID	C10H11BrN4O3S2	C[C@@]1(CSc2nc[nH]n2)S[C@@H]3[C@H](Br)C(=O)N3[C@H]1C(=O)O
115824	CHEMBL420370		0	429.51	-1.24	166.27	6	3	0	6	N	3.97	6.87	-.27	-3.34	2	29	.49	7	4	0	429.0817	ACID	C20H19N3O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3cccs3)c4ccccc4
115890	CHEMBL73450		0	392.29	1.52	126.02	6	1	0	4	N	2.41	5.22	5.41	1.73	1	21	.47	6	1	0	390.966	ACID	C12H14BrN3O3S2	Cn1ccnc1SC[C@]2(C)S[C@@H]3[C@H](Br)C(=O)N3[C@H]2C(=O)O
115892	CHEMBL311886		0	269.34	1.94	63.68	4	0	0	8	N			2.27	2.27	0	19	.5	5	0	0	269.1627	NEUTRAL	C14H23NO4	CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCC)C1=O
115893	CHEMBL431182		0	269.34	1.72	63.68	4	0	0	8	N			2.27	2.27	0	19	.38	5	0	0	269.1627	NEUTRAL	C14H23NO4	CCCCCC(=O)N1C[C@H]([C@H](C)COC(=O)C)C1=O
116059	CHEMBL75220		0	267.32	.65	66.84	4	1	0	4	N			1.35	1.35	0	19	.46	5	1	0	267.1471	NEUTRAL	C14H21NO4	C[C@@H](O)[C@@H]1[C@H]2C\C(=C/C(=O)OC(C)(C)C)\CN2C1=O
116063	CHEMBL419820		0	285.36	.72	92.14	5	1	0	4	N			.93	.93	0	19	.36	5	1	0	285.1035	NEUTRAL	C13H19NO4S	C[C@@H](O)[C@@H]1[C@H]2C\C(=C/C(=O)OC(C)(C)C)\SN2C1=O
116497	CHEMBL311390		0	303.4	1.88	117.44	6	1	0	4	N			1.83	1.83	0	19	.37	5	1	0	303.0599	NEUTRAL	C12H17NO4S2	C[C@@H](O)[C@H]1[C@@H]2S\C(=C/C(=O)OC(C)(C)C)\SN2C1=O
116566	CHEMBL311459		0	317.4	2.9	71.91	4	0	0	5	N			1.87	1.87	1	22	.62	4	0	0	317.1086	NEUTRAL	C17H19NO3S	CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)C
116602	CHEMBL73833		0	402.39	2.32	101.01	5	1	0	6	N	8.6		4.22	4.19	1	27	.58	6	1	0	402.0861	NEUTRAL	C17H17F3N2O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc3ccccc3
116765	CHEMBL72774		0	448.41	1.51	109.44	6	0	0	6	N			2.61	2.61	1	30	.48	8	0	0	448.0916	NEUTRAL	C18H19F3N2O6S	CN([C@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F
116766	CHEMBL308161		0	426.29	.73	118.22	6	1	0	6	N	8.19		1.45	1.38	0	27	.38	8	1	0	426.032	NEUTRAL	C12H12F6N2O6S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCC(F)(F)F
116769	CHEMBL74344		0	379.47	4.14	71.91	4	0	0	6	N			3.02	3.02	2	27	.56	4	0	0	379.1242	NEUTRAL	C22H21NO3S	CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)c4ccccc4
116770	CHEMBL73644		0	434.39	1.31	118.22	6	1	0	6	N	8.24		2.33	2.27	1	29	.53	8	1	0	434.0759	NEUTRAL	C17H17F3N2O6S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3
116827	CHEMBL307886		0	275.32	1.73	71.91	4	0	0	4	N			.47	.47	1	19	.62	4	0	0	275.0616	NEUTRAL	C14H13NO3S	CC1=C(N2[C@@H](CC2=O)S1)C(=O)OCc3ccccc3
116829	CHEMBL76180		0	337.39	2.97	71.91	4	0	0	5	N			1.62	1.62	2	24	.62	4	0	0	337.0773	NEUTRAL	C19H15NO3S	O=C(OCc1ccccc1)C2=C(S[C@@H]3CC(=O)N23)c4ccccc4
116996	CHEMBL306859		0	285.36	.85	92.14	5	1	0	4	N			2.98	2.98	0	19	.47	5	1	0	285.1035	NEUTRAL	C13H19NO4S	C[C@@H](O)[C@@H]1[C@H]2S\C(=C/C(=O)OC(C)(C)C)\CN2C1=O
117040	CHEMBL74813		0	303.4	1.88	117.44	6	1	0	4	N			1.83	1.83	0	19	.37	5	1	0	303.0599	NEUTRAL	C12H17NO4S2	C[C@@H](O)[C@@H]1[C@H]2S\C(=C\C(=O)OC(C)(C)C)\SN2C1=O
117041	CHEMBL76445		0	421.53	3.96	123.51	7	0	0	8	N			4.11	4.11	1	28	.27	6	0	0	421.1018	NEUTRAL	C20H23NO5S2	C[C@@H](OC(=O)Cc1ccccc1)[C@@H]2[C@H]3S\C(=C/C(=O)OC(C)(C)C)\SN3C2=O
117113	CHEMBL72889		0	303.4	1.88	117.44	6	1	0	4	N			1.83	1.83	0	19	.37	5	1	0	303.0599	NEUTRAL	C12H17NO4S2	C[C@@H](O)[C@@H]1[C@H]2S\C(=C/C(=O)OC(C)(C)C)\SN2C1=O
117173	CHEMBL305841		0	319.37	.24	98.36	6	0	0	4	N			1.89	1.89	0	21	.54	7	0	0	319.109	NEUTRAL	C13H21NO6S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)OC(C)(C)C)C(C)(C)S2(=O)=O)C1=O
117278	CHEMBL308355		0	277.29	-.69	98.36	6	0	0	3	N			.61	.61	0	18	.5	7	0	0	277.062	NEUTRAL	C10H15NO6S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)OC)C(C)(C)S2(=O)=O)C1=O
117280	CHEMBL308313		0	429.49	2.48	98.36	6	0	0	7	N			3.98	3.98	2	30	.5	7	0	0	429.1246	NEUTRAL	C22H23NO6S	CC1(C)[C@@H](N2[C@@H]([C@@H](OCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4
117309	CHEMBL75615		0	448.41	1.51	109.44	6	0	0	6	N			2.61	2.61	1	30	.48	8	0	0	448.0916	NEUTRAL	C18H19F3N2O6S	CN([C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F
117317	CHEMBL75519		0	345.29	.32	98.36	6	0	0	5	N			1.52	1.52	0	22	.53	7	0	0	345.0494	NEUTRAL	C11H14F3NO6S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCC(F)(F)F)C(C)(C)S2(=O)=O)C1=O
117379	CHEMBL72575		0	431.53	2.6	140.81	8	0	0	8	N		.67	1.43	1.43	2	29	.35	8	0	0	431.1086	NEUTRAL	C19H21N5O3S2	CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)CSc4nnnn4C
117383	CHEMBL306508		0	426.29	.73	118.22	6	1	0	6	N	8.19		1.45	1.38	0	27	.38	8	1	0	426.032	NEUTRAL	C12H12F6N2O6S	CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCC(F)(F)F
117384	CHEMBL306927		0	402.39	2.32	101.01	5	1	0	6	N	8.6		4.22	4.19	1	27	.58	6	1	0	402.0861	NEUTRAL	C17H17F3N2O4S	CC1(C)S[C@@H]2[C@@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc3ccccc3
117391	CHEMBL430994		0	351.42	3.29	71.91	4	0	0	6	N			2.33	2.33	2	25	.59	4	0	0	351.0929	NEUTRAL	C20H17NO3S	O=C(OCc1ccccc1)C2=C(Cc3ccccc3)S[C@@H]4CC(=O)N24
117397	CHEMBL431769		0	368.38	3.26	95.94	5	2	0	6	N	4.3		2.43	-.4	2	27	.76	7	2	0	368.1372	ACID	C20H20N2O5	CCC1C(Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
117415	CHEMBL308061		0	347.43	3.4	81.14	5	0	0	7	N			2.65	2.65	1	24	.56	5	0	0	347.1191	NEUTRAL	C18H21NO4S	CCOC1=C(N2[C@H](S1)C(C(C)C)C2=O)C(=O)OCc3ccccc3
117421	CHEMBL73033		0	434.39	1.31	118.22	6	1	0	6	N	8.24		2.33	2.27	1	29	.53	8	1	0	434.0759	NEUTRAL	C17H17F3N2O6S	CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3
117493	CHEMBL306533		0	365.47	2.54	117.44	6	1	0	7	N			1.24	1.24	1	24	.59	5	1	0	365.0755	NEUTRAL	C17H19NO4S2	CCSC1=C(N2[C@H](S1)C(C(C)O)C2=O)C(=O)OCc3ccccc3
117504	CHEMBL74947		0	486.54	2.47	127.46	7	1	0	9	N	12.36		2.46	2.46	2	34	.43	9	1	0	486.1461	NEUTRAL	C24H26N2O7S	CC1(C)[C@@H](N2[C@@H]([C@@H](COC(=O)NCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4
117529	CHEMBL74147		0	393.5	4.46	71.91	4	0	0	7	N			3.73	3.73	2	28	.51	4	0	0	393.1399	NEUTRAL	C23H23NO3S	CC(C)C1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)Cc4ccccc4
117536	CHEMBL74598		0	486.54	2.47	127.46	7	1	0	9	N	12.36		2.46	2.46	2	34	.43	9	1	0	486.1461	NEUTRAL	C24H26N2O7S	CC1(C)[C@@H](N2[C@@H]([C@H](COC(=O)NCc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4
117563	CHEMBL305625		0	365.45	3.88	71.91	4	0	0	6	N			2.67	2.67	2	26	.58	4	0	0	365.1086	NEUTRAL	C21H19NO3S	CCC1[C@H]2SC(=C(N2C1=O)C(=O)OCc3ccccc3)c4ccccc4
117584	CHEMBL74769		0	473.5	2.37	124.66	8	0	0	9	N			3.26	3.26	2	33	.4	9	0	0	473.1144	NEUTRAL	C23H23NO8S	CC1(C)[C@@H](N2[C@@H]([C@@H](OC(=O)COc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4
117650	CHEMBL307509		0	457.5	2.56	115.43	7	0	0	8	N			3.27	3.27	2	32	.44	8	0	0	457.1195	NEUTRAL	C23H23NO7S	CC1(C)[C@@H](N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S1(=O)=O)C(=O)OCc4ccccc4
117651	CHEMBL307200		0	381.4	.87	115.43	7	0	0	6	N			1.68	1.68	1	26	.53	8	0	0	381.0882	NEUTRAL	C17H19NO7S	CC(=O)O[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
117667	CHEMBL307622		0	415.34	-1.24	149.53	7	2	0	5	N	3.57		.25	-3.42	0	27	.53	10	2	0	415.0661	ACID	C13H16F3N3O7S	CN(CC(=O)O)C(=O)[C@@H]1N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C
117683	CHEMBL75271		0	475.44	.4	143.29	6	2	0	6	N	4.22		.32	-2.61	1	32	.57	9	2	0	475.1025	ACID	C19H20F3N3O6S	CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@@H](NC(=O)C(F)(F)F)C3=O)[S+]([O-])C2(C)C
117685	CHEMBL430991		0	334.35	-1.65	129.66	7	1	0	4	N	3.57		.32	-3.31	0	22	.61	9	1	0	334.0835	ACID	C12H18N2O7S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)N(C)CC(=O)O)C(C)(C)S2(=O)=O)C1=O
117749	CHEMBL74648		0	367.42	.89	109.36	6	1	0	5	N	13.94		1.13	1.13	1	25	.61	7	1	0	367.109	NEUTRAL	C17H21NO6S	CC(O)[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
117761	CHEMBL308783		0	367.42	1.24	98.36	6	0	0	6	N			2.9	2.9	1	25	.55	7	0	0	367.109	NEUTRAL	C17H21NO6S	CCO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
117826	CHEMBL307225		0	365.4	.77	109.19	6	0	0	6	N			.42	.42	1	25	.54	7	0	0	365.0933	NEUTRAL	C17H19NO6S	CC(=O)O[C@@H]1[C@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)[S+]2[O-])C1=O
117827	CHEMBL75506		0	349.4	1.88	98.2	6	0	0	6	N			3.57	3.57	1	24	.57	6	0	0	349.0984	NEUTRAL	C17H19NO5S	CC(=O)O[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)OCc3ccccc3
117828	CHEMBL76333		0	353.39	.9	98.36	6	0	0	5	N			2.4	2.4	1	24	.58	7	0	0	353.0933	NEUTRAL	C16H19NO6S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccccc3)C(C)(C)S2(=O)=O)C1=O
118260	CHEMBL76123		0	475.44	.4	143.29	6	2	0	6	N	4.22		.32	-2.61	1	32	.57	9	2	0	475.1025	ACID	C19H20F3N3O6S	CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@H]([C@@H](NC(=O)C(F)(F)F)C3=O)[S+]([O-])C2(C)C
118261	CHEMBL308519		0	441.38	-.64	149.53	7	2	0	4	N	3.11		1.43	-2.24	0	29	.55	10	2	0	441.0818	ACID	C15H18F3N3O7S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O
118273	CHEMBL306565		0	462.4	.84	149.29	7	2	0	7	N	4.08		.34	-2.63	1	31	.45	9	2	0	462.0709	ACID	C18H17F3N2O7S	CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)[S+]1[O-])C(=O)OCc3ccc(cc3)C(=O)O
118396	CHEMBL308040		0	368.38	3.26	95.94	5	2	0	6	N	4.3		2.43	-.4	2	27	.76	7	2	0	368.1372	ACID	C20H20N2O5	CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
118444	CHEMBL74483		0	368.38	3.26	95.94	5	2	0	6	N	4.3		2.43	-.4	2	27	.76	7	2	0	368.1372	ACID	C20H20N2O5	CC[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
118445	CHEMBL305708		0	368.38	3.26	95.94	5	2	0	6	N	4.3		2.43	-.4	2	27	.76	7	2	0	368.1372	ACID	C20H20N2O5	CC[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
118447	CHEMBL75236		0	368.38	3.26	95.94	5	2	0	6	N	4.3		2.43	-.4	2	27	.76	7	2	0	368.1372	ACID	C20H20N2O5	CC[C@@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
118465	CHEMBL306298		0	491.44	.49	149.53	7	2	0	6	N	4.22		1.25	-1.69	1	33	.55	10	2	0	491.0974	ACID	C19H20F3N3O7S	CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@H](NC(=O)C(F)(F)F)C3=O)S(=O)(=O)C2(C)C
118466	CHEMBL72939		0	441.38	-.64	149.53	7	2	0	4	N	3.11		1.43	-2.24	0	29	.55	10	2	0	441.0818	ACID	C15H18F3N3O7S	CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O
118479	CHEMBL312760		0	478.4	.94	155.52	8	2	0	7	N	4.08		1.6	-1.38	1	32	.43	10	2	0	478.0658	ACID	C18H17F3N2O8S	CC1(C)[C@@H](N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O
118480	CHEMBL76220		0	478.4	.94	155.52	8	2	0	7	N	4.08		1.6	-1.38	1	32	.43	10	2	0	478.0658	ACID	C18H17F3N2O8S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O
118530	CHEMBL74082		0	492.42	1.14	146.73	8	1	0	7	N	4.08		1.88	-1.04	1	33	.44	10	1	0	492.0814	ACID	C19H19F3N2O8S	CN([C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O)C(=O)C(F)(F)F
118895	CHEMBL74820		0	397.4	.52	135.66	8	1	0	6	N	4.08		1.67	-1.26	1	27	.54	9	1	0	397.0831	ACID	C17H19NO8S	CO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O
118906	CHEMBL446371	L-658758	0	416.4	-1.72	155.96	9	1	0	6	N	3.71		-3.38	-6.79	0	28	.39	11	1	1	416.089	ACID	C16H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@H]3C(=O)O
118907	CHEMBL306251		0	390.37	-2.32	155.96	9	1	0	7	N	3.8		-3.4	-6.98	0	26	.37	11	1	1	390.0733	ACID	C14H18N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)O
118909	CHEMBL73255		0	466.46	-.59	155.97	9	1	0	8	N	4.25		-2.52	-5.4	1	32	.39	11	1	1	466.1046	ACID	C20H22N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)Cc3ccc(cc3)C(=O)O
119013	CHEMBL73926		0	415.34	-1.24	149.53	7	2	0	5	N	3.57		.25	-3.42	0	27	.53	10	2	0	415.0661	ACID	C13H16F3N3O7S	CN(CC(=O)O)C(=O)[C@@H]1N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C
119014	CHEMBL74046		0	491.44	.49	149.53	7	2	0	6	N	4.22		1.25	-1.69	1	33	.55	10	2	0	491.0974	ACID	C19H20F3N3O7S	CN(Cc1ccc(cc1)C(=O)O)C(=O)[C@@H]2N3[C@@H]([C@@H](NC(=O)C(F)(F)F)C3=O)S(=O)(=O)C2(C)C
119046	CHEMBL440309		0	453.42	-.15	161.96	10	1	0	9	N	4.1		-1.7	-4.62	1	31	.39	11	1	1	453.073	ACID	C19H19NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O
119341	CHEMBL78189		0	411.43	.87	135.66	8	1	0	7	N	4.08		2.18	-.75	1	28	.52	9	1	0	411.0988	ACID	C18H21NO8S	CCO[C@@H]1[C@@H]2N([C@@H](C(=O)OCc3ccc(cc3)C(=O)O)C(C)(C)S2(=O)=O)C1=O
119379	CHEMBL306413		0	462.4	.84	149.29	7	2	0	7	N	4.08		.34	-2.63	1	31	.45	9	2	0	462.0709	ACID	C18H17F3N2O7S	CC1(C)[C@@H](N2[C@H]([C@@H](NC(=O)C(F)(F)F)C2=O)[S+]1[O-])C(=O)OCc3ccc(cc3)C(=O)O
120521	CHEMBL74711	LY-235879	0	505.55	.2	265.67	11	3	2	7	N	3.79	1.71	-1.94	-5.38	2	33	.26	12	4	1	505.0297	ACID	C18H15N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(C#N)s3)\c4csc(N)n4
120562	CHEMBL78043		0	405.51	-1.04	138.03	6	3	0	8	N	2.45	10.49	2.11	-.39	1	28	.37	7	4	0	405.1722	ZWITTERION	C20H27N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](CCCCN)c3ccccc3)C(=O)N2[C@H]1C(=O)O
120586	CHEMBL73195	LY-219641	0	525.54	.05	287.7	12	3	2	8	N	3.77	1.71	-.95	-4.39	2	34	.18	14	4	1	525.0195	ACID	C17H15N7O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)[N+](=O)[O-])\c4csc(N)n4
120618	CHEMBL78244		0	405.51	-1.04	138.03	6	3	0	8	N	2.45	10.49	2.11	-.39	1	28	.37	7	4	0	405.1722	ZWITTERION	C20H27N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](CCCCN)c3ccccc3)C(=O)N2[C@H]1C(=O)O
120660	CHEMBL74501		0	447.55	1.46	141.1	6	3	0	9	N	2.45		1.88	-1.84	1	31	.39	8	3	0	447.1828	ACID	C22H29N3O5S	CC(=O)NCCCC[C@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3
120690	CHEMBL312755		0	334.39	1.12	112.01	5	2	0	4	N	2.45		1.92	-1.81	1	23	.8	6	2	0	334.0987	ACID	C16H18N2O4S	CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
120692	CHEMBL72556		0	447.55	1.46	141.1	6	3	0	9	N	2.45		1.88	-1.84	1	31	.39	8	3	0	447.1828	ACID	C22H29N3O5S	CC(=O)NCCCC[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3
121112	CHEMBL75125	LY-206970	0	557.56	.45	287.7	12	3	2	10	N	3.76	1.54	-.65	-4.12	2	36	.12	14	4	1	557.0257	ACID	C18H16FN7O7S3	Nc1nc(cs1)\C(=N\OCCF)\C(=O)N[C@H]2[C@H]3CCC(=C(N3C2=O)C(=O)O)Sc4ncc(s4)[N+](=O)[O-]
121116	CHEMBL74588	LY-235535	0	558.63	-.32	284.39	12	3	2	8	N	3.79	1.71	-2.45	-5.88	2	35	.21	13	4	1	558.012	ACID	C18H18N6O7S4	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)S(=O)(=O)C)\c4csc(N)n4
121132	CHEMBL307737	LY-225789	0	548.54	1.27	241.87	10	3	1	8	N	3.8	1.71	-.62	-4.05	2	35	.24	11	4	1	548.0218	ACID	C18H15F3N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncc(s3)C(F)(F)F)\c4csc(N)n4
125328	CHEMBL431967		0	527.55	-4.99	240.11	11	5	2	9	N	4.27	8.36	-2.15	-4.68	0	36	.18	14	7	2	527.1686	ACID	C21H29N5O9S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@H](OC(=O)N)[C@H](C4)OC(=O)N
125459	CHEMBL419468		0	441.5	-5.33	175.94	9	5	0	5	N	4.27	8.36	-2.43	-4.99	0	30	.26	10	5	0	441.157	ACID	C19H27N3O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](C3)C(=O)N4C[C@@H](O)[C@H](O)C4
125461	CHEMBL80299		0	525.57	-4.57	188.07	11	3	2	9	N	4.27	8.36	-1.09	-3.62	0	36	.19	12	3	1	525.1781	ACID	C23H31N3O9S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@H](OC(=O)C)[C@H](C4)OC(=O)C
125488	CHEMBL80835		0	441.5	-5.33	175.94	9	5	0	5	N	4.27	8.36	-2.43	-4.99	0	30	.26	10	5	0	441.157	ACID	C19H27N3O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CN[C@@H](C3)C(=O)N4C[C@H](O)[C@@H](O)C4
125545	CHEMBL409086		0	504.55	-1.2	166.24	9	3	1	8	N	4.27	8.89	-.42	-2.93	1	33	.22	8	3	0	504.1113	ZWITTERION	C20H23F3N4O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nccc(n4)C(F)(F)F)C3
125583	CHEMBL80452		0	456.6	-2.58	194.48	9	3	0	7	N	4.27	8.85	-1.31	-3.82	1	29	.29	8	3	0	456.096	ZWITTERION	C18H24N4O4S3	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nnc(C)s4)C3
125584	CHEMBL309832		0	439.55	-3.2	171.17	9	3	0	7	N	4.27	8.97	-1.16	-3.67	1	29	.29	9	3	0	439.1348	ZWITTERION	C18H25N5O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nncn4C)C3
125585	CHEMBL80048		0	436.55	-2.57	166.24	9	3	0	7	N	4.27	8.98	-.8	-3.31	1	29	.24	8	3	0	436.1239	ZWITTERION	C19H24N4O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ncccn4)C3
125895	CHEMBL79209		0	525.57	-4.57	188.07	11	3	2	9	N	4.27	8.36	-1.09	-3.62	0	36	.19	12	3	1	525.1781	ACID	C23H31N3O9S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4C[C@@H](OC(=O)C)[C@@H](C4)OC(=O)C
126032	CHEMBL312609		0	492.61	-2.71	182.45	9	4	0	8	N	4.27	9.05	-2.55	-5.06	1	33	.22	9	4	0	492.1501	ZWITTERION	C22H28N4O5S2	CNC(=O)c1cccnc1SC[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
126033	CHEMBL79053		0	451.56	-2.16	173.58	9	4	0	7	N	4.27	9.31	-1.6	-4.63	1	30	.27	8	4	0	451.1236	ZWITTERION	C20H25N3O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4ncccc4O)C3
126064	CHEMBL82761		0	450.57	-2.29	166.24	9	3	0	7	N	4.27	8.98	-.5	-3.01	1	30	.24	8	3	0	450.1395	ZWITTERION	C20H26N4O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4nccc(C)n4)C3
126088	CHEMBL80350		0	442.58	-2.64	194.48	9	3	0	7	N	4.27	8.98	-.59	-3.1	1	28	.3	8	3	0	442.0803	ZWITTERION	C17H22N4O4S3	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CSc4cnns4)C3
128715	CHEMBL79734		0	445.45	-1.19	198.09	8	3	0	6	N	3.95	2.04	-7.41	-6.82	2	31	.16	12	4	1	445.1168	ACID	C18H19N7O5S	Cn1cc[n+](CC2=C(N3[C@H](CC2)[C@H](NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)[O-])c1
128754	CHEMBL81154		0	496.54	.01	182.16	8	2	0	6	N	8.5	2.16	-2.49	-1.93	2	35	.24	11	3	1	496.1529	NEUTRAL	C23H24N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cccc4CCCCc34)\c5csc(N)n5
128796	CHEMBL431984		0	496.5	-1.65	199.98	9	2	0	6	N	.95	7.37	-5.23	-4.94	3	35	.17	13	3	1	496.1277	ACID	C21H20N8O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccc4c(c3)ncn4C)\c5csc(N)n5
129033	CHEMBL309283		0	394.4	-.39	138.46	7	2	0	6	N	2.81		-2.2	-5.89	1	27	.63	9	2	0	394.0835	ACID	C17H18N2O7S	CS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
129036	CHEMBL311718		0	471.51	-.68	217.96	10	3	0	8	N	3.58	1.71	-1.72	-5.24	1	31	.25	12	4	1	471.0882	ACID	C17H21N5O7S2	CCCS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)\C(=N\OC)\c3csc(N)n3)C2=O)C(=O)O
129076	CHEMBL84086		0	443.45	-1.56	217.96	10	3	0	6	N	2.79	1.71	-2.74	-6.47	1	29	.26	12	4	1	443.0569	ACID	C15H17N5O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C)/c3csc(N)n3
129108	CHEMBL310171		0	471.51	-.83	217.96	10	3	0	7	N	3.57	1.71	-1.87	-5.4	1	31	.25	12	4	1	471.0882	ACID	C17H21N5O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C(C)C)/c3csc(N)n3
129109	CHEMBL81569		0	457.48	-1.21	217.96	10	3	0	7	N	3.51	1.71	-2.23	-5.78	1	30	.25	12	4	1	457.0726	ACID	C16H19N5O7S2	CCS(=O)(=O)C1=C(N2[C@H](CC1)[C@H](NC(=O)\C(=N\OC)\c3csc(N)n3)C2=O)C(=O)O
129127	CHEMBL81572		0	511.55	-.19	246.2	10	3	1	7	N	3.47	1.71	-1.08	-4.65	2	33	.25	12	4	1	511.029	ACID	C18H17N5O7S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3cccs3)/c4csc(N)n4
129157	CHEMBL79578		0	505.52	.02	217.96	10	3	1	7	N	3.58	1.71	-1.05	-4.57	2	34	.26	12	4	1	505.0726	ACID	C20H19N5O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3ccccc3)/c4csc(N)n4
129216	CHEMBL310456		0	546.6	1.18	182.16	8	2	1	8	N	8.54	2.16	-1.72	-1.15	3	39	.18	11	3	1	546.1685	NEUTRAL	C27H26N6O5S	Cc1cc[n+](cc1C)C2=C(N3[C@H](CC2)[C@H](NC(=O)\C(=N/OCc4ccccc4)\c5csc(N)n5)C3=O)C(=O)[O-]
129314	CHEMBL278189		0	442.45	-1.38	182.16	8	2	0	6	N	8.5	2.16	-4.05	-3.48	2	31	.24	11	3	1	442.1059	NEUTRAL	C19H18N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccccc3)\c4csc(N)n4
129335	CHEMBL79969		0	456.48	-.98	182.16	8	2	0	7	N	3.98	1.71	-4.66	-4.08	2	32	.23	11	3	1	456.1216	ACID	C20H20N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4
129417	CHEMBL81414		0	470.5	-.74	182.16	8	2	0	6	N	8.5	2.16	-2.98	-2.41	2	33	.24	11	3	1	470.1372	NEUTRAL	C21H22N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cc(C)ccc3C)\c4csc(N)n4
94209	CHEMBL291996		0	374.43	1.58	140.24	5	2	0	4	N	3.01		.3	-3.36	2	25	.78	6	2	0	374.0395	ACID	C17H14N2O4S2	OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12
94302	CHEMBL60607		0	387.24	1.75	112.01	5	2	0	4	N	1.96		1.01	-2.74	1	24	.77	6	2	0	385.9895	ACID	C15H12Cl2N2O4S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(Cl)cc3)C(=O)N12
94304	CHEMBL293841		0	388.46	2.03	140.24	5	2	0	4	N	3.13		2.25	-1.39	2	26	.77	6	2	0	388.0551	ACID	C18H16N2O4S2	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc4ccccc34)C2=O)C(=O)O
94332	CHEMBL58395		0	400.47	2.09	140.24	5	2	0	5	N	2.82		1.01	-2.69	2	27	.74	6	2	0	400.0551	ACID	C19H16N2O4S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12)C=C
94334	CHEMBL59617		0	450.92	1.58	179.16	7	3	0	5	N	1.95	3.7	1.61	-2.13	2	29	.58	8	4	0	450.0223	ACID	C18H15ClN4O4S2	Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c(s1)c4ccccc4
94388	CHEMBL292531		0	425.84	.75	142.82	8	2	0	7	N	1.95		1.23	-2.51	1	28	.37	9	2	0	425.0448	ACID	C17H16ClN3O6S	CO\N=C\c1ccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1
94391	CHEMBL60252		0	382.82	1.07	121.24	6	2	0	5	N	1.96		.56	-3.18	1	25	.74	7	2	0	382.039	ACID	C16H15ClN2O5S	COc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl
94419	CHEMBL291968		0	408.88	1.95	140.24	5	2	0	4	N	1.96		1.66	-2.09	2	26	.74	6	2	0	408.0005	ACID	C17H13ClN2O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc4ccccc34)C(=O)N12
94430	CHEMBL59281		0	370.78	1.29	112.01	5	2	0	4	N	1.96		.52	-3.23	1	24	.78	6	2	0	370.019	ACID	C15H12ClFN2O4S	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccc(F)cc3)C(=O)N12
94432	CHEMBL59194		0	427.65	.53	150.92	7	2	0	5	N	3		-1.65	-5.31	1	25	.51	9	2	0	425.9359	ACID	C12H9Cl3N4O5S	OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3noc(n3)C(Cl)(Cl)Cl)C(=O)N12
94465	CHEMBL299474		0	404.46	1.27	149.47	6	2	0	5	N	2.59		1.12	-2.6	2	27	.72	7	2	0	404.0501	ACID	C18H16N2O5S2	COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc4ccccc34)C2=O)C(=O)O
94491	CHEMBL60943		0	449.93	2.04	153.13	6	2	0	5	N	1.95	2.08	1.98	-1.77	2	29	.67	7	2	0	449.0271	ACID	C19H16ClN3O4S2	Cc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c(s1)c4ccccc4
94492	CHEMBL293039		0	398.82	.87	130.47	7	2	0	6	N	1.95		1.28	-2.46	1	26	.68	8	2	0	398.0339	ACID	C16H15ClN2O6S	COc1cccc(OCC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)c1
94524	CHEMBL294820		0	382.82	1.07	121.24	6	2	0	5	N	1.96		.31	-3.43	1	25	.74	7	2	0	382.039	ACID	C16H15ClN2O5S	COc1ccc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cl)cc1
94525	CHEMBL304660		0	435.9	1.9	153.13	6	2	0	5	N	1.95	1.16	1.37	-2.38	2	28	.68	7	2	0	435.0114	ACID	C18H14ClN3O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3csc(n3)c4ccccc4)C(=O)N12
94532	CHEMBL61339		0	408.88	2.25	140.24	5	2	0	4	N	3.01		.73	-2.93	2	26	.75	6	2	0	408.0005	ACID	C17H13ClN2O4S2	OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3csc4ccc(Cl)cc34)C(=O)N12
94541	CHEMBL60601		0	318.35	.72	112.01	5	2	0	4	N	3.01		-.94	-4.6	1	22	.79	6	2	0	318.0674	ACID	C15H14N2O4S	OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
94583	CHEMBL293302		0	370.4	-.91	188.39	8	3	0	5	N	2.58	3.73	-.57	-4.29	1	24	.56	9	4	0	370.0406	ACID	C13H14N4O5S2	COC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3csc(N)n3)C2=O)C(=O)O
94651	CHEMBL60169		0	366.42	-.09	179.16	7	3	0	5	N	2.81	3.73	-.68	-4.37	1	24	.61	8	4	0	366.0456	ACID	C14H14N4O4S2	Nc1nc(CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C)cs1
94726	CHEMBL59604		0	368.79	.89	121.24	6	2	0	5	N	1.95		1.21	-2.53	1	24	.74	7	2	0	368.0234	ACID	C15H13ClN2O5S	OC(=O)C1=C(Cl)CSC2[C@H](NC(=O)COc3ccccc3)C(=O)N12
94793	CHEMBL292112		0	358.82	1.04	140.24	5	2	0	4	N	1.96		.29	-3.45	1	22	.77	6	2	0	357.9849	ACID	C13H11ClN2O4S2	OC(=O)C1=C(Cl)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
95670	CHEMBL59717		0	374.82	-.23	179.16	7	3	0	4	N	1.95	3.73	-.03	-3.77	1	23	.61	8	4	0	373.991	ACID	C12H11ClN4O4S2	Nc1nc(CC(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)Cl)cs1
96317	CHEMBL64810		0	358.82	1.04	140.24	5	2	0	4	N	1.96		.29	-3.45	1	22	.77	6	2	0	357.9849	ACID	C13H11ClN2O4S2	OC(=O)C1=C(Cl)CSC2[C@H](NC(=O)Cc3cccs3)C(=O)N12
97063	CHEMBL294053		0	337.82	1.68	89.13	5	0	0	4	N			1.92	1.92	0	21	.44	6	0	0	337.0751	NEUTRAL	C13H20ClNO5S	CC(C)(C)C(=O)OC[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C
97093	CHEMBL303067		0	295.74	.13	89.13	5	0	0	3	N			.64	.64	0	18	.42	6	0	0	295.0281	NEUTRAL	C10H14ClNO5S	CC(=O)OC[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C
97094	CHEMBL416849		0	493.55	2.53	140.88	8	0	0	7	N			2.86	2.86	2	33	.33	9	0	0	493.0865	NEUTRAL	C22H23NO8S2	Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O
97146	CHEMBL302630		0	357.81	1.69	89.13	5	0	0	4	N			1.99	1.99	1	23	.46	6	0	0	357.0438	NEUTRAL	C15H16ClNO5S	CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)OCc3ccccc3
97157	CHEMBL418507		0	517.57	2.32	167.17	10	0	1	9	N			2.1	2.1	1	34	.21	11	0	1	517.1076	NEUTRAL	C21H27NO10S2	Cc1ccc(cc1)S(=O)(=O)O[C@@H]2[C@@H]3N([C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S3(=O)=O)C2=O
97222	CHEMBL302378		0	471.43	2.61	140.88	8	0	0	7	N			3.06	3.06	1	30	.26	9	0	0	471.0269	NEUTRAL	C16H16F3NO8S2	CC1(C)[C@@H](N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S1(=O)=O)C(=O)OCc3ccccc3
97223	CHEMBL292476		0	417.45	.47	140.88	8	0	0	6	N			1.98	1.98	1	27	.37	9	0	0	417.0552	NEUTRAL	C16H19NO8S2	CC1(C)[C@@H](N2[C@@H]([C@@H](OS(=O)(=O)C)C2=O)S1(=O)=O)C(=O)OCc3ccccc3
97361	CHEMBL303961		0	441.47	.25	167.17	10	0	0	8	N			1.22	1.22	0	28	.22	11	0	1	441.0763	NEUTRAL	C15H23NO10S2	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C)C2=O)S(=O)(=O)C1(C)C
97362	CHEMBL302915		0	445.44	.35	167.17	10	0	0	8	N			.76	.76	0	28	.22	11	0	1	445.0513	NEUTRAL	C14H20FNO10S2	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)F)C2=O)S(=O)(=O)C1(C)C
97592	CHEMBL61263	BL-P2013	0	267.69	-.36	100.13	5	1	0	2	N	2.38		1.05	-2.67	0	16	.54	6	1	0	266.9968	ACID	C8H10ClNO5S	C[C@]1(CCl)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
97593	CHEMBL300570		0	270.13	1.21	82.91	4	1	0	2	N	2.41		4.71	.98	0	15	.6	4	1	0	268.968	ACID	C8H9Cl2NO3S	C[C@@]1(CCl)S[C@@H]2[C@@H](Cl)C(=O)N2[C@H]1C(=O)O
97626	CHEMBL293223		0	314.58	1.36	82.91	4	1	0	2	N	2.41		4.99	1.26	0	15	.62	4	1	0	312.9175	ACID	C8H9BrClNO3S	C[C@@]1(CCl)S[C@@H]2[C@@H](Br)C(=O)N2[C@H]1C(=O)O
97645	CHEMBL62596		0	357.45	1.8	61.88	5	1	0	8	N		7.3	.91	.54	1	26	.44	6	1	0	357.2052	NEUTRAL	C20H27N3O3	O=C(C1CC1)c2ccc(OCCCN3CCN(CC3)[C@@H]4CC(=O)N4)cc2
97655	CHEMBL304855		0	267.69	-.12	100.13	5	1	0	1	N	2.32		1.3	-2.43	0	16	.53	6	1	0	266.9968	ACID	C8H10ClNO5S	CC1(C)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)O
97656	CHEMBL304004		0	253.68	.95	82.91	4	1	0	2	N	2.42		4.36	.64	0	15	.59	4	1	0	252.9976	ACID	C8H9ClFNO3S	C[C@@]1(CCl)S[C@@H]2[C@@H](F)C(=O)N2[C@H]1C(=O)O
97710	CHEMBL59691		0	495.45	2.39	167.17	10	0	0	9	N			2.3	2.3	0	31	.15	11	0	1	495.0481	NEUTRAL	C15H20F3NO10S2	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C
97871	CHEMBL64818		0	285.68	-.07	100.13	5	1	0	2	N	2.04		1.62	-2.12	0	17	.57	6	1	0	284.9874	ACID	C8H9ClFNO5S	C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](F)C2=O)S1(=O)=O)C(=O)O
97872	CHEMBL304479		0	302.13	.2	100.13	5	1	0	2	N	2.08		1.96	-1.77	0	17	.58	6	1	0	300.9578	ACID	C8H9Cl2NO5S	C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Cl)C2=O)S1(=O)=O)C(=O)O
97873	CHEMBL64868		0	346.58	.34	100.13	5	1	0	2	N	2.08		2.25	-1.49	0	17	.57	6	1	0	344.9073	ACID	C8H9BrClNO5S	C[C@]1(CCl)[C@@H](N2[C@@H]([C@@H](Br)C2=O)S1(=O)=O)C(=O)O
97888	CHEMBL304889		0	323.79	1.04	89.13	5	0	0	3	N			1.49	1.49	0	20	.44	6	0	0	323.0594	NEUTRAL	C12H18ClNO5S	CC(C)(C)OC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C
97889	CHEMBL305098		0	281.71	.11	89.13	5	0	0	2	N			.21	.21	0	17	.41	6	0	0	281.0125	NEUTRAL	C9H12ClNO5S	COC(=O)[C@@H]1N2[C@@H]([C@H](Cl)C2=O)S(=O)(=O)C1(C)C
97904	CHEMBL293440		0	381.83	1.48	115.43	7	0	0	6	N			1.24	1.24	0	24	.3	8	0	0	381.0649	NEUTRAL	C14H20ClNO7S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C
97905	CHEMBL302210		0	309.77	.83	89.13	5	0	0	3	N			1.08	1.08	0	19	.44	6	0	0	309.0438	NEUTRAL	C11H16ClNO5S	CC(C)OC(=O)[C@@H]1N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1(C)C
97938	CHEMBL292310		0	357.81	1.8	89.13	5	0	0	4	N			2.58	2.58	1	23	.47	6	0	0	357.0438	NEUTRAL	C15H16ClNO5S	CC1(C)[C@H](COC(=O)c2ccccc2)N3[C@@H]([C@@H](Cl)C3=O)S1(=O)=O
98026	CHEMBL61101		0	359.37	1.98	77.46	6	1	0	6	N	11.79		2.07	2.07	2	26	.8	7	1	0	359.1369	NEUTRAL	C19H21NO6	COc1ccc(cc1)N2C(C(O)C2=O)c3cc(OC)c(OC)c(OC)c3
98027	CHEMBL61102		0	416.42	1.62	109.55	8	1	0	8	N		4.19	2.21	2.21	2	30	.39	9	2	0	416.1584	NEUTRAL	C21H24N2O7	COc1ccc(cc1N)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
98064	CHEMBL64038		0	388.41	1.65	92.48	7	1	0	7	N		4.19	1.85	1.85	2	28	.57	8	2	0	388.1634	NEUTRAL	C20H24N2O6	COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(OC)c(N)c3
98065	CHEMBL62749		0	360.36	1.37	90.35	7	1	0	6	N	11.49	2.71	2.32	2.32	2	26	.78	8	1	0	360.1321	NEUTRAL	C18H20N2O6	COc1ccc(cn1)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
98081	CHEMBL65020		0	387.38	2.18	75.69	7	0	0	6	N			3.2	3.2	2	28	.7	8	0	0	387.1318	NEUTRAL	C20H21NO7	COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc4OCOc4c3
98109	CHEMBL304898		0	409.43	2.89	77.46	6	1	0	6	N	11.76		3.31	3.31	3	30	.63	7	1	0	409.1525	NEUTRAL	C23H23NO6	COc1ccc2cc(ccc2c1)C3C(O)C(=O)N3c4cc(OC)c(OC)c(OC)c4
98146	CHEMBL64412		0	364.31	1.31	127.19	7	1	0	6	N	11.5		2.26	2.26	2	26	.47	10	1	0	364.0907	NEUTRAL	C16H16N2O8	COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3oc(cc3)[N+](=O)[O-]
98149	CHEMBL64856		0	373.36	1.77	86.69	7	1	0	5	N	11.73		1.46	1.46	2	27	.8	8	1	0	373.1162	NEUTRAL	C19H19NO7	COc1cc(cc(OC)c1OC)C2C(O)C(=O)N2c3ccc4OCOc4c3
98155	CHEMBL302389		0	446.41	2.26	129.35	9	0	0	9	N			3.01	3.01	2	32	.25	11	0	1	446.1325	NEUTRAL	C21H22N2O9	COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc(OC)c(c3)[N+](=O)[O-]
98163	CHEMBL423666		0	357.45	1.8	61.88	5	1	0	8	N		7.3	.91	.54	1	26	.44	6	1	0	357.2052	NEUTRAL	C20H27N3O3	O=C(C1CC1)c2ccc(OCCCN3CCN(CC3)[C@H]4CC(=O)N4)cc2
98172	CHEMBL61903		0	406.34	1.69	133.26	8	0	0	8	N			3	3	2	29	.28	11	0	1	406.1012	NEUTRAL	C18H18N2O9	COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3oc(cc3)[N+](=O)[O-]
98191	CHEMBL64186		0	415.39	2.15	92.76	8	0	0	7	N			2.23	2.23	2	30	.5	9	0	0	415.1267	NEUTRAL	C21H21NO8	COc1cc(cc(OC)c1OC)C2C(OC(=O)C)C(=O)N2c3ccc4OCOc4c3
98210	CHEMBL64612		0	437.49	3.43	105.76	5	3	0	8	N	10.6		4.55	4.54	2	32	.55	8	3	0	437.1951	NEUTRAL	C24H27N3O5	O=C(NC1(CCCCC1)C(=O)N[C@H]2[C@@H](NC2=O)Oc3ccccc3)OCc4ccccc4
98214	CHEMBL418126		0	451.47	3.27	83.53	7	0	0	8	N			4.09	4.09	3	33	.38	8	0	0	451.1631	NEUTRAL	C25H25NO7	COc1ccc2cc(ccc2c1)C3C(OC(=O)C)C(=O)N3c4cc(OC)c(OC)c(OC)c4
98217	CHEMBL62929		0	402.4	1.75	96.42	8	0	0	8	N		2.71	2.85	2.85	2	29	.49	9	0	0	402.1427	NEUTRAL	C20H22N2O7	COc1ccc(cn1)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
98256	CHEMBL62453		0	389.4	1.19	122.83	6	3	0	8	N	10.48		2.55	2.55	1	28	.45	9	3	0	389.1587	NEUTRAL	C19H23N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCC2)NC(=O)OCc3ccccc3
98258	CHEMBL62516		0	376.36	1.05	113.46	7	1	0	7	N		1.26	1.8	1.8	2	27	.57	9	2	0	376.1271	NEUTRAL	C18H20N2O7	COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3oc(N)cc3
98280	CHEMBL416673		0	374.39	1.24	103.48	7	2	0	6	N	11.8	4.19	1.43	1.43	2	27	.58	8	3	0	374.1478	NEUTRAL	C19H22N2O6	COc1ccc(cc1N)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
98317	CHEMBL411932		0	375.38	.52	114.04	6	2	0	7	N	12.01		2.23	2.23	1	27	.53	9	2	0	375.143	NEUTRAL	C18H21N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2CCCN2C(=O)OCc3ccccc3
98322	CHEMBL63079		0	418.4	2.29	112.28	8	0	0	8	N			2.65	2.65	2	30	.37	10	0	0	418.1376	NEUTRAL	C20H22N2O8	COC1C(N(C1=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(OC)c(c3)[N+](=O)[O-]
98323	CHEMBL293834		0	404.37	1.88	123.28	8	1	0	7	N	11.54		2.23	2.23	2	29	.42	10	1	0	404.122	NEUTRAL	C19H20N2O8	COc1ccc(cc1[N+](=O)[O-])C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
98354	CHEMBL64098		0	403.43	1.41	122.83	6	3	0	8	N	11.78		2.83	2.83	1	29	.45	9	3	0	403.1743	NEUTRAL	C20H25N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)OCc3ccccc3
98355	CHEMBL62923		0	389.4	.97	114.04	6	2	0	7	N	12.07		2.59	2.59	1	28	.53	9	2	0	389.1587	NEUTRAL	C19H23N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2CCCCN2C(=O)OCc3ccccc3
98395	CHEMBL65990		0	389.4	.95	122.83	6	3	0	8	N	11.76		2.3	2.3	1	28	.45	9	3	0	389.1587	NEUTRAL	C19H23N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]2CCC[C@@H]2NC(=O)OCc3ccccc3
98404	CHEMBL62655		0	403.43	1.64	122.83	6	3	0	8	N	10.6		3.08	3.08	1	29	.45	9	3	0	403.1743	NEUTRAL	C20H25N3O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)OCc3ccccc3
98467	CHEMBL292938		0	400.92	3.36	149.34	6	1	0	4	N	2.41	.37	6.77	3.05	2	24	.47	5	1	0	399.9777	ACID	C15H13ClN2O3S3	C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](Cl)C(=O)N4[C@H]1C(=O)O
98517	CHEMBL60215		0	384.47	3.1	149.34	6	1	0	4	N	2.42	.37	6.43	2.71	2	24	.63	5	1	0	384.0072	ACID	C15H13FN2O3S3	C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](F)C(=O)N4[C@H]1C(=O)O
98518	CHEMBL293384		0	445.37	3.51	149.34	6	1	0	4	N	2.41	.37	7.06	3.33	2	24	.43	5	1	0	443.9272	ACID	C15H13BrN2O3S3	C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@@H](Br)C(=O)N4[C@H]1C(=O)O
98708	CHEMBL293028		0	401.41	2.36	83.53	7	0	0	8	N			2.85	2.85	2	29	.5	8	0	0	401.1475	NEUTRAL	C21H23NO7	COc1ccc(cc1)N2C(C(OC(=O)C)C2=O)c3cc(OC)c(OC)c(OC)c3
98741	CHEMBL60906		0	414.45	2.54	77.54	7	0	0	8	N		4.86	3.56	3.56	2	30	.49	8	0	0	414.1791	NEUTRAL	C22H26N2O6	COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc(cc3)N(C)C
98767	CHEMBL65633		0	373.36	1.77	86.69	7	1	0	5	N	11.81		2.78	2.78	2	27	.8	8	1	0	373.1162	NEUTRAL	C19H19NO7	COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3ccc4OCOc4c3
98806	CHEMBL293199		0	415.39	2.15	92.76	8	0	0	7	N			3.55	3.55	2	30	.5	9	0	0	415.1267	NEUTRAL	C21H21NO8	COc1cc(cc(OC)c1OC)N2C(C(OC(=O)C)C2=O)c3ccc4OCOc4c3
98920	CHEMBL292513		0	391.42	1.43	122.83	6	3	0	10	N	11.1		3.95	3.95	1	28	.41	9	3	0	391.1743	NEUTRAL	C19H25N3O6	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@@H](NC2=O)OC(=O)C
98921	CHEMBL64245		0	437.49	3.43	105.76	5	3	0	8	N	10.6		4.55	4.54	2	32	.55	8	3	0	437.1951	NEUTRAL	C24H27N3O5	O=C(NC1(CCCCC1)C(=O)N[C@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4
99431	CHEMBL64330		0	401.41	2.36	83.53	7	0	0	8	N			3.05	3.05	2	29	.5	8	0	0	401.1475	NEUTRAL	C21H23NO7	COc1ccc(cc1)C2C(OC(=O)C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
99459	CHEMBL64318		0	359.37	1.98	77.46	6	1	0	6	N	11.84		2.27	2.27	2	26	.8	7	1	0	359.1369	NEUTRAL	C19H21NO6	COc1ccc(cc1)C2C(O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
100003	CHEMBL65474		0	411.4	3.9	70	4	2	0	6	N	9.72		4.24	4.24	3	30	.6	5	2	0	411.1282	NEUTRAL	C23H19F2NO4	O[C@H](COc1ccc(F)cc1)[C@@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4
100005	CHEMBL65597		0	407.43	3.92	59	4	1	0	7	N			4.86	4.86	3	30	.6	5	1	0	407.1533	NEUTRAL	C24H22FNO4	COc1ccc(cc1)[C@@H]2[C@@H]([C@H](O)COc3ccc(F)cc3)C(=O)N2c4ccccc4
100060	CHEMBL64956		0	411.4	3.9	70	4	2	0	6	N	9.72		4.24	4.24	3	30	.6	5	2	0	411.1282	NEUTRAL	C23H19F2NO4	O[C@@H](COc1ccc(F)cc1)[C@@H]2[C@@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4
100089	CHEMBL64042		0	411.4	3.9	70	4	2	0	6	N	9.72		4.24	4.24	3	30	.6	5	2	0	411.1282	NEUTRAL	C23H19F2NO4	O[C@H](COc1ccc(F)cc1)[C@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4
100895	CHEMBL65362		0	562.6	-.29	245.17	11	4	2	10	N	2.43	1.62	-3.56	-3.02	2	38	.07	14	5	1	562.1179	ACID	C22H24N7O7S2	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4
100896	CHEMBL65810		0	635.72	.13	282.5	13	5	2	11	N	2.49	1.62	-3.63	-3.08	2	42	.04	15	6	2	635.1165	ACID	C24H27N8O7S3	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cccc4NCC[n+]34)\c5csc(N)n5
101029	CHEMBL65389		0	602.66	.64	245.16	11	4	2	10	N	2.43	1.62	-2.53	-1.99	2	41	.07	14	5	1	602.1492	ACID	C25H28N7O7S2	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3cccc4CCCc34)\c5csc(N)n5
101030	CHEMBL291894		0	649.68	-1.15	285.71	13	5	2	12	N	2.41	1.62	-4.27	-3.74	2	44	.05	17	6	2	649.1499	ACID	C25H29N8O9S2	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccc(CN(O)C(=O)C)cc3)\c4csc(N)n4
101031	CHEMBL292776		0	671.75	-.12	345.02	15	5	2	13	N	2.64	2.57	.08	-4.72	2	43	.05	16	6	2	671.0597	ACID	C23H25N7O9S4	CC(=O)N(O)CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)\c4csc(N)n4
101272	CHEMBL65448		0	309.38	.55	92.14	5	1	0	5	N			-.96	-.96	0	21	.46	5	1	0	309.1035	NEUTRAL	C15H19NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H]3CCCSC3=C(N2C1=O)C(=O)OCC=C
104039	CHEMBL308191		0	525.56	-.49	220.34	10	2	1	7	N	2.37	1.7	-3.66	-3.11	3	36	.17	12	3	1	525.0889	ACID	C22H19N7O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ncccc34)\c5csc(N)n5
104040	CHEMBL291389		0	540.57	-.3	227.69	10	3	1	7	N	2.93	1.7	-2.56	-2.41	3	37	.15	12	4	1	540.0886	ACID	C23H20N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(O)cccc4c3)\c5csc(N)n5
104058	CHEMBL304750		0	355.41	.7	113.19	6	2	0	9	N	13.27		.86	.86	1	24	.38	8	2	0	355.1202	NEUTRAL	C15H21N3O5S	CCCCNOS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O
104157	CHEMBL68455		0	526.55	-1.41	233.24	11	2	2	7	N	2.32	1.7	-4.28	-3.73	3	36	.16	13	3	1	526.0842	ACID	C21H18N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4cncnc4c3)\c5csc(N)n5
104195	CHEMBL68460		0	514.53	-.67	220.6	9	2	1	7	N	2.41	1.7	-2.6	-2.05	3	35	.18	12	3	1	514.0729	ACID	C21H18N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccoc4c3)\c5csc(N)n5
104198	CHEMBL67473		0	320.34	.9	95.94	5	2	0	7	N	3.77		1.56	-1.92	1	23	.73	7	2	0	320.1372	ACID	C16H20N2O5	CC(C)[C@@H](N1C[C@H](NC(=O)COc2ccccc2)C1=O)C(=O)O
104212	CHEMBL63978		0	602.71	.71	260.61	11	3	2	10	N	2.36	1.7	-1.16	-.6	3	40	.13	13	4	1	602.1188	ACID	C24H26N8O5S3	CCC(C)Nc1nc2cc[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC)\c5csc(N)n5)C4=O)C(=O)[O-])cc2s1
104214	CHEMBL305090		0	604.64	-.73	270.2	12	3	2	8	N	-.96	1.7	-4.65	-5.09	3	40	.09	14	4	1	604.0505	ACID	C23H20N6O8S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(cccc4c3)S(=O)(=O)O)\c5csc(N)n5
104217	CHEMBL303971		0	545.61	-.63	248.58	10	2	1	7	N	2.37	1.7	-3.06	-2.51	3	36	.17	12	3	1	545.061	ACID	C21H19N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(C)sc4c3)\c5csc(N)n5
104239	CHEMBL294507		0	278.26	-.43	95.94	5	2	0	6	N	3.75		.35	-3.12	1	20	.69	7	2	0	278.0903	ACID	C13H14N2O5	OC(=O)CN1C[C@H](NC(=O)COc2ccccc2)C1=O
104254	CHEMBL430563		0	530.6	.18	235.7	9	2	1	7	N	2.42	1.7	-2.59	-2.04	3	35	.18	11	3	1	530.0501	ACID	C21H18N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4sccc34)\c5csc(N)n5
104256	CHEMBL303107		0	539.59	-.52	233.48	10	3	1	7	N	2.95	1.7	-3.47	-2.91	3	37	.11	12	5	1	539.1046	ACID	C23H21N7O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c(N)cccc34)\c5csc(N)n5
104265	CHEMBL304588		0	474.51	-.97	207.46	9	2	0	7	N	2.43	1.7	-3.11	-2.56	2	32	.22	11	3	1	474.078	ACID	C19H18N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4csc(N)n4
104286	CHEMBL67045		0	530.6	-.23	235.7	9	2	1	7	N	2.41	1.7	-2.59	-2.04	3	35	.18	11	3	1	530.0501	ACID	C21H18N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccsc34)\c5csc(N)n5
104322	CHEMBL63609		0	513.55	-.8	223.25	9	3	1	7	N	2.47	1.7	-3.2	-2.67	3	35	.16	12	4	1	513.0889	ACID	C21H19N7O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4cc[nH]c34)\c5csc(N)n5
104345	CHEMBL302763		0	528.56	-1.25	225.28	10	2	1	7	N	2.41	1.7	-4.29	-3.74	3	36	.16	13	3	1	528.0998	ACID	C21H20N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ncn(C)c4c3)\c5csc(N)n5
104347	CHEMBL303696		0	514.54	-1.46	236.14	10	3	1	7	N	2.39	1.7	-3.96	-4.07	3	35	.14	13	4	1	514.0842	ACID	C20H18N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]cnc4c3)\c5csc(N)n5
104438	CHEMBL264617		0	514.53	-.67	220.6	9	2	1	7	N	2.41	1.7	-2.6	-2.05	3	35	.18	12	3	1	514.0729	ACID	C21H18N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4occc4c3)\c5csc(N)n5
104499	CHEMBL70167		0	524.57	.23	207.45	9	2	1	7	N	2.96	1.7	-2.43	-1.87	3	36	.19	11	3	1	524.0937	ACID	C23H20N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccccc34)\c5csc(N)n5
104608	CHEMBL70079		0	544.65	1.14	207.46	9	2	1	10	N	2.43	1.7	-.68	-.13	2	37	.19	11	3	1	544.1563	ACID	C24H28N6O5S2	CCC(CC)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC)\c4csc(N)n4)C3=O)C(=O)[O-])cc1
104644	CHEMBL66707		0	534.63	.48	235.7	9	2	1	7	N	2.32	1.7	-1.88	-1.33	2	35	.22	11	3	1	534.0814	ACID	C21H22N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc4CCCCc34)\c5csc(N)n5
104741	CHEMBL307335		0	528.56	-1.25	225.27	10	2	1	7	N	2.39	1.7	-4.29	-3.74	3	36	.16	13	3	1	528.0998	ACID	C21H20N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(c3)ncn4C)\c5csc(N)n5
104766	CHEMBL66986		0	531.59	-.89	248.58	10	2	1	7	N	2.36	1.7	-3.39	-2.84	3	35	.17	12	3	1	531.0453	ACID	C20H17N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4scnc4c3)\c5csc(N)n5
104767	CHEMBL303949		0	545.61	-.73	261.72	10	3	1	7	N	2.41	1.7	-3.12	-2.57	3	36	.15	12	5	1	545.061	ACID	C21H19N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(N)cc4c3)\c5csc(N)n5
104769	CHEMBL430793		0	524.57	-.06	207.46	9	2	1	7	N	2.96	1.7	-1.92	-1.36	3	36	.18	11	3	1	524.0937	ACID	C23H20N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccccc4c3)\c5csc(N)n5
104770	CHEMBL66500		0	502.57	0	207.45	9	2	1	7	N	2.43	1.7	-2.01	-1.46	2	34	.23	11	3	1	502.1093	ACID	C21H22N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cc(C)cc(C)c3)\c4csc(N)n4
104776	CHEMBL302343		0	540.57	-.01	227.68	10	3	1	7	N	2.93	1.7	-3.07	-3.23	3	37	.16	12	4	1	540.0886	ACID	C23H20N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c(O)cccc34)\c5csc(N)n5
104780	CHEMBL422231		0	523.57	-.49	303.87	14	5	2	7	N	1.4	5.36	.49	-3.24	2	34	.13	14	8	2	523.0515	ACID	C17H17N9O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4csc(N)n4
104790	CHEMBL63210		0	525.56	-1.21	220.35	10	2	1	7	N	2.38	1.7	-3.26	-2.72	3	36	.16	12	3	1	525.0889	ACID	C22H19N7O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4cnccc4c3)\c5csc(N)n5
104797	CHEMBL431764		0	545.61	-.63	248.58	10	2	1	7	N	2.36	1.7	-3.06	-2.51	3	36	.17	12	3	1	545.061	ACID	C21H19N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(C)nc4c3)\c5csc(N)n5
104815	CHEMBL66848		0	587.69	.92	248.58	10	2	1	8	N	2.37	1.7	-1.79	-1.24	3	39	.16	12	3	1	587.1079	ACID	C24H25N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(sc4c3)C(C)(C)C)\c5csc(N)n5
104846	CHEMBL65794	Cefrom | Cefpirome | HR-810 Sulfate | Cefpirome Sulfate	0	514.58	-.04	207.46	9	2	1	7	N	2.43	1.7	-2.08	-1.53	2	35	.22	11	3	1	514.1093	ACID	C22H22N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCc34)\c5csc(N)n5
104849	CHEMBL302334		0	529.55	-1.18	233.48	10	2	1	7	N	2.35	1.7	-3.66	-3.11	3	36	.16	13	3	1	529.0838	ACID	C21H19N7O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4oc(C)nc4c3)\c5csc(N)n5
104850	CHEMBL65904		0	540.57	-.01	227.68	10	3	1	7	N	2.93	1.7	-3.07	-2.83	3	37	.16	12	4	1	540.0886	ACID	C23H20N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4cc(O)ccc34)\c5csc(N)n5
104852	CHEMBL67550		0	540.57	-.01	227.68	10	3	1	7	N	2.93	1.7	-3.07	-3.37	3	37	.16	12	4	1	540.0886	ACID	C23H20N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccc(O)cc34)\c5csc(N)n5
104853	CHEMBL431163		0	538.6	.43	207.45	9	2	1	7	N	2.96	1.7	-1.38	-.82	3	37	.19	11	3	1	538.1093	ACID	C24H22N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cc(C)c4ccccc4c3)\c5csc(N)n5
104873	CHEMBL66276		0	530.6	-.11	235.7	9	2	1	7	N	2.42	1.7	-2.08	-1.53	3	35	.18	11	3	1	530.0501	ACID	C21H18N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4ccsc4c3)\c5csc(N)n5
104885	CHEMBL66049		0	510.53	-.03	309.08	14	6	3	6	N	1.31	8.6	-1.29	-4.81	2	33	.1	14	8	2	510.0198	ZWITTERION	C16H14N8O6S3	Nc1nc(O)cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)n1
104893	CHEMBL67350		0	559.64	.04	248.58	10	2	1	8	N	2.36	1.7	-2.55	-2	3	37	.16	12	3	1	559.0766	ACID	C22H21N7O5S3	CCc1nc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC)\c5csc(N)n5)C4=O)C(=O)[O-])ccc2s1
104897	CHEMBL304987		0	538.62	-.91	255.92	10	3	1	9	N	2.32	1.7	-3.9	-3.36	2	35	.15	12	4	1	538.0763	ACID	C20H22N6O6S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCO)c3C)\c4csc(N)n4
104900	CHEMBL67359		0	520.6	.21	235.7	9	2	1	8	N	2.31	1.7	-2.63	-2.08	2	34	.21	11	3	1	520.0657	ACID	C20H20N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(C=C)c3C)\c4csc(N)n4
104911	CHEMBL303655		0	514.53	-.38	220.59	9	2	1	7	N	2.41	1.7	-3.11	-2.56	3	35	.18	12	3	1	514.0729	ACID	C21H18N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4occc34)\c5csc(N)n5
104939	CHEMBL64002		0	547.59	.7	303.87	14	5	2	8	N	1.39	5.36	.57	-3.26	2	36	.08	14	8	2	547.0515	ACID	C19H17N9O5S3	Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/OCC#C)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1
104963	CHEMBL66104		0	606.08	.28	360.4	16	7	3	8	N	2.17	10.57	-1.45	-4.95	2	37	.04	15	10	2	604.9795	ZWITTERION	C17H16ClN9O6S4	Nc1nc(\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)SCSc4nc(O)nc(N)c4N)c(Cl)s1
104964	CHEMBL66239		0	566.63	-.61	262	11	2	2	11	N	2.32	1.7	-3.6	-3.05	2	37	.09	13	3	1	566.0712	ACID	C21H22N6O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCOC=O)c3C)\c4csc(N)n4
104979	CHEMBL304803		0	528.56	-1.19	236.14	10	3	1	7	N	2.39	1.7	-3.03	-2.71	3	36	.14	13	4	1	528.0998	ACID	C21H20N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(C)nc4c3)\c5csc(N)n5
104984	CHEMBL419626		0	514.53	-.79	220.6	9	2	1	7	N	2.4	1.7	-3.11	-2.56	3	35	.17	12	3	1	514.0729	ACID	C21H18N6O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4ccoc34)\c5csc(N)n5
104996	CHEMBL420180		0	530.6	-.11	235.7	9	2	1	7	N	2.42	1.7	-2.08	-1.53	3	35	.18	11	3	1	530.0501	ACID	C21H18N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sccc4c3)\c5csc(N)n5
104997	CHEMBL304311		0	488.54	-.82	207.45	9	2	0	7	N	2.43	1.7	-2.56	-2.01	2	33	.22	11	3	1	488.0937	ACID	C20H20N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3C)\c4csc(N)n4
104998	CHEMBL67226		0	591.06	1.03	334.38	15	6	3	8	N	1.26	8.45	-.24	-3.78	2	36	.05	14	8	2	589.9686	ACID	C17H15ClN8O6S4	Nc1nc(O)cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1
104999	CHEMBL66751		0	590.08	.52	340.17	15	6	3	8	N	2.19	5.17	-.45	-4.16	2	36	.05	14	9	2	588.9846	ACID	C17H16ClN9O5S4	Nc1cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1
105000	CHEMBL422052		0	569.66	.1	329.17	15	5	2	9	N	2.19	5.17	.93	-2.81	2	36	.07	14	8	2	569.0392	ACID	C18H19N9O5S4	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)SCSc3cc(N)nc(N)n3)\c4csc(N)n4
105013	CHEMBL67247		0	538.58	-.6	316.76	15	5	2	8	N	1.4	5.36	1.11	-2.68	2	35	.12	15	8	2	538.0624	ACID	C17H18N10O5S3	CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4nsc(N)n4
105014	CHEMBL302608		0	543.99	-.07	314.87	14	6	3	6	N	1.4	5.36	-.88	-4.58	2	34	.09	14	9	2	542.9969	ACID	C16H14ClN9O5S3	Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1
105032	CHEMBL66890		0	580.66	-.53	262	11	2	2	11	N	2.32	1.7	-3.19	-2.65	2	38	.11	13	3	1	580.0869	ACID	C22H24N6O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc(CCOC(=O)C)c3C)\c4csc(N)n4
105039	CHEMBL68392		0	542.59	-.99	225.27	10	2	1	7	N	2.41	1.7	-3.24	-2.69	3	37	.16	13	3	1	542.1155	ACID	C22H22N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4nc(C)n(C)c4c3)\c5csc(N)n5
105042	CHEMBL291858		0	542.59	-.99	225.27	10	2	1	7	N	2.4	1.7	-3.24	-2.69	3	37	.16	13	3	1	542.1155	ACID	C22H22N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4c(c3)nc(C)n4C)\c5csc(N)n5
105084	CHEMBL306420		0	574.61	-.48	273	11	3	2	8	N	1.91	1.7	-2.7	-3.15	3	38	.13	13	4	1	574.0399	ACID	C22H18N6O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4scc(C(=O)O)c4c3)\c5csc(N)n5
105204	CHEMBL69819		0	574.61	-.19	273	11	3	2	8	N	2.4	1.7	-2.47	-2.92	3	38	.14	13	4	1	574.0399	ACID	C22H18N6O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(cc4c3)C(=O)O)\c5csc(N)n5
105296	CHEMBL63695		0	590.08	.52	340.17	15	6	3	8	N	2.17	4.96	-.28	-4.02	2	36	.05	14	9	2	588.9846	ACID	C17H16ClN9O5S4	Nc1cc(N)nc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1
105297	CHEMBL63696		0	575.06	.73	314.15	14	5	2	8	N	2.17	3.46	.31	-3.76	2	35	.06	13	7	2	573.9737	ACID	C17H15ClN8O5S4	Nc1ccnc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1
105298	CHEMBL69057		0	555.63	.06	340.17	15	6	3	8	N	2.17	4.96	-.74	-4.48	2	35	.05	14	9	2	555.0235	ACID	C17H17N9O5S4	Nc1cc(N)nc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)n1
105311	CHEMBL307528		0	544.63	.04	235.7	9	2	1	7	N	2.42	1.7	-1.79	-1.24	3	36	.18	11	3	1	544.0657	ACID	C22H20N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4sc(C)cc4c3)\c5csc(N)n5
105337	CHEMBL306006		0	520.6	.02	235.7	9	2	1	7	N	2.33	1.7	-2.4	-1.85	2	34	.22	11	3	1	520.0657	ACID	C20H20N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3csc4CCCc34)\c5csc(N)n5
105407	CHEMBL66807		0	555.63	.06	340.17	15	6	3	8	N	2.19	5.17	-.9	-4.62	2	35	.05	14	9	2	555.0235	ACID	C17H17N9O5S4	Nc1cc(SCSC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1
105408	CHEMBL67420		0	544.97	.43	309.08	14	6	3	6	N	1.31	8.6	-.83	-4.35	2	34	.09	14	8	2	543.9809	ZWITTERION	C16H13ClN8O6S3	Nc1nc(O)cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4nc(N)sc4Cl)C3=O)C(=O)O)n1
105409	CHEMBL67453		0	509.54	-.53	314.87	14	6	3	6	N	1.4	5.36	-1.34	-5.03	2	33	.09	14	9	2	509.0358	ACID	C16H15N9O5S3	Nc1cc(SC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O)nc(N)n1
105410	CHEMBL304105		0	537.6	-.15	303.87	14	5	2	8	N	1.4	5.36	1	-2.72	2	35	.13	14	8	2	537.0671	ACID	C18H19N9O5S3	CCO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Sc3cc(N)nc(N)n3)\c4csc(N)n4
105480	CHEMBL307749		0	494.57	-.63	235.7	9	2	0	7	N	2.32	1.7	-3.21	-2.66	2	32	.22	11	3	1	494.0501	ACID	C18H18N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cscc3C)\c4csc(N)n4
105481	CHEMBL66055		0	480.54	-.78	235.7	9	2	0	7	N	2.32	1.7	-3.75	-3.2	2	31	.22	11	3	1	480.0344	ACID	C17H16N6O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccsc3)\c4csc(N)n4
105510	CHEMBL305472		0	596.66	.42	264.37	10	3	1	8	N	2.38	1.7	-3.22	-3.46	4	40	.11	13	4	1	596.0719	ACID	C24H20N8O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(nc4c3)c5cccs5)\c6csc(N)n6
105511	CHEMBL69579		0	590.63	.47	236.13	10	3	1	8	N	2.39	1.7	-2.79	-3.02	4	41	.11	13	4	1	590.1155	ACID	C26H22N8O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc4[nH]c(nc4c3)c5ccccc5)\c6csc(N)n6
107461	CHEMBL304837		0	399.42	1.73	129.44	7	2	0	6	N	3.9		1.58	-1.7	2	28	.56	7	2	0	399.0777	ACID	C20H17NO6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4ccccc4c3
107465	CHEMBL306653		0	350.35	-.32	142.32	8	2	0	6	N	3.89	3.11	-.94	-4.23	1	24	.53	8	2	0	350.0573	ACID	C15H14N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cccnc3
107499	CHEMBL307337		0	349.36	.83	129.44	7	2	0	6	N	3.94		.39	-2.86	1	24	.57	7	2	0	349.062	ACID	C16H15NO6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccccc3
107507	CHEMBL68126		0	532.74	2.38	125.26	7	2	1	5	N	3.88	.68	1.85	-1.47	2	28	.45	7	2	0	531.9357	ACID	C18H14ClIN2O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3c(I)cc(Cl)c4cccnc34
107898	CHEMBL66167		0	356.78	.47	125.26	7	2	0	5	N	3.93	2.24	-.8	-4.06	1	23	.73	7	2	0	356.0234	ACID	C14H13ClN2O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cncc(Cl)c3
107983	CHEMBL308661		0	558.58	-1.9	165.02	11	3	2	8	N	3.9	8.68	-.27	-2.8	1	39	.19	11	3	1	558.1584	ZWITTERION	C26H27FN4O7S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(C4CC4)c5cc(N6CCNCC6)c(F)cc5C3=O
108003	CHEMBL448161		0	323.32	-.81	138.15	8	2	0	5	N	3.95	.29	-1.52	-4.79	1	22	.67	8	2	0	323.0576	ACID	C13H13N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cnccn3
108359	CHEMBL304539		0	321.35	.95	112.37	6	2	0	5	N	3.99		-.33	-3.55	1	22	.78	6	2	0	321.0671	ACID	C15H15NO5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3ccccc3
108360	CHEMBL69812		0	351.33	-1.05	155.22	9	2	0	6	N	3.87		-1.94	-5.26	1	24	.48	9	2	0	351.0525	ACID	C14H13N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cnccn3
108392	CHEMBL304999		0	372.4	.71	125.26	7	2	0	5	N	3.9	4.9	-.36	-3.6	2	26	.74	7	2	0	372.078	ACID	C18H16N2O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cncc4ccccc34
108398	CHEMBL71656		0	400.41	1.01	142.33	8	2	0	6	N	3.89	3.03	-.22	-3.51	2	28	.54	8	2	0	400.0729	ACID	C19H16N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3cnc4ccccc4c3
108469	CHEMBL304088		0	449.48	2.64	129.44	7	2	0	6	N	3.9		2.76	-.52	3	32	.34	7	2	0	449.0933	ACID	C24H19NO6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4ccc5ccccc5c4c3
108470	CHEMBL305970		0	449.48	2.64	129.44	7	2	0	6	N	3.9		2.76	-.52	3	32	.34	7	2	0	449.0933	ACID	C24H19NO6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc4c(ccc5ccccc45)c3
108490	CHEMBL71408		0	322.34	-.2	125.26	7	2	0	5	N	3.9	4.62	-1.54	-4.79	1	22	.72	7	2	0	322.0623	ACID	C14H14N2O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COc3cccnc3
108615	CHEMBL264383		0	334.37	-3.31	191.75	9	4	0	6	N	2.07	8.68	-1.39	-4.92	0	21	.36	8	5	0	334.0293	ZWITTERION	C11H14N2O6S2	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SC[C@@H](N)C(=O)O
108662	CHEMBL70088	Ritipenem	0	288.28	-1.05	155.45	7	3	0	5	N	3.93		-1.44	-4.7	0	19	.55	8	4	0	288.0416	ACID	C10H12N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)COC(=O)N
108669	CHEMBL308425		0	244.27	-3.99	129.16	6	3	0	3	N	3.64	9.7	-1.98	-4.48	0	16	.43	6	4	0	244.0518	ZWITTERION	C9H12N2O4S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN
108671	CHEMBL67160		0	348.4	-3.76	191.75	9	4	0	7	N	2.08	8.75	-1.71	-5.23	0	22	.33	8	5	0	348.045	ZWITTERION	C12H16N2O6S2	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC[C@@H](N)C(=O)O
108699	CHEMBL306713	SCH-34343	0	334.37	.01	180.75	8	3	0	7	N	3.91		-1.5	-4.8	0	21	.43	8	4	0	334.0293	ACID	C11H14N2O6S2	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SCCOC(=O)N
108700	CHEMBL303143		0	348.4	-3.76	191.75	9	4	0	7	N	2.08	8.75	-1.71	-5.23	0	22	.33	8	5	0	348.045	ZWITTERION	C12H16N2O6S2	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC[C@H](N)C(=O)O
108744	CHEMBL304748		0	258.29	-3.61	129.16	6	3	0	3	N	3.85	10.17	-1.62	-4.12	0	17	.45	6	4	0	258.0674	ZWITTERION	C10H14N2O4S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H](C)N
108747	CHEMBL66871		0	304.39	-3.34	154.45	7	3	0	5	N	3.79	8.33	-1.07	-3.6	0	19	.45	6	4	0	304.0551	ACID	C11H16N2O4S2	CSC[C@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
108780	CHEMBL306916		0	318.41	-3.28	154.45	7	3	0	6	N	3.82	9.26	-1.04	-3.54	0	20	.43	6	4	0	318.0708	ZWITTERION	C12H18N2O4S2	CSCC[C@@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
108781	CHEMBL305449		0	304.39	-3.34	154.45	7	3	0	5	N	3.79	8.33	-1.07	-3.6	0	19	.45	6	4	0	304.0551	ACID	C11H16N2O4S2	CSC[C@@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
108897	CHEMBL71929		0	383.46	-4.13	135.48	7	3	0	5	N	4.27	8.31	-1.23	-3.83	0	26	.41	8	3	0	383.1515	ACID	C17H25N3O5S	CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(C3)C(=O)N(C)C
109077	CHEMBL307671		0	424.51	.97	109.85	5	1	0	7	N	4.31		-5.32	-4.72	2	30	.53	6	1	0	424.1457	ACID	C23H24N2O4S	CSCc1ccc[n+](Cc2ccc(cc2)C3=C(N4[C@H](C3)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-])c1
109109	CHEMBL67597		0	463.55	.95	133.64	6	1	0	9	N	4.31		-5.8	-5.2	2	33	.33	7	1	0	463.1566	ACID	C25H25N3O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(CSCCC#N)c4)cc3
109222	CHEMBL71763		0	316.33	-3.91	166.45	8	4	0	6	N	3.82	10.78	-2.04	-5.54	0	21	.36	8	5	0	316.0729	ZWITTERION	C12H16N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H](N)CCC(=O)O
109223	CHEMBL71774		0	258.29	-3.61	129.16	6	3	0	3	N	3.85	10.17	-1.62	-4.12	0	17	.45	6	4	0	258.0674	ZWITTERION	C10H14N2O4S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@@H](C)N
109257	CHEMBL305791		0	316.33	-3.73	166.46	8	4	0	6	N	2.29	9.65	-2.31	-5.81	0	21	.36	8	5	0	316.0729	ZWITTERION	C12H16N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CC[C@@H](N)C(=O)O
109288	CHEMBL68623		0	316.33	-3.73	166.46	8	4	0	6	N	2.29	9.65	-2.31	-5.81	0	21	.36	8	5	0	316.0729	ZWITTERION	C12H16N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CC[C@H](N)C(=O)O
109361	CHEMBL304598		0	318.41	-3.28	154.45	7	3	0	6	N	3.82	9.26	-1.04	-3.54	0	20	.43	6	4	0	318.0708	ZWITTERION	C12H18N2O4S2	CSCC[C@H](N)C1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
109362	CHEMBL69740		0	334.37	-3.31	191.75	9	4	0	6	N	2.07	8.68	-1.39	-4.92	0	21	.36	8	5	0	334.0293	ZWITTERION	C11H14N2O6S2	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)SC[C@H](N)C(=O)O
109806	CHEMBL302247		0	410.49	.96	109.85	5	1	0	6	N	4.3		-5.04	-4.44	2	29	.43	6	1	0	410.13	ACID	C22H22N2O4S	CSc1ccc[n+](Cc2ccc(cc2)C3=C(N4[C@H](C3)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-])c1
109808	CHEMBL68707		0	432.39	1.36	84.55	4	1	0	6	N	4.3		-4.79	-4.19	2	31	.55	6	1	0	432.1297	ACID	C22H19F3N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C(F)(F)F)cc3
109896	CHEMBL70913		0	370.44	-1.59	80.67	4	1	0	5	N	4.31		-5.32	-4.72	1	27	.5	6	1	0	370.1893	ACID	C21H26N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCC4)cc3
109910	CHEMBL71940		0	389.4	.3	108.34	5	1	0	5	N	4.3		-6.1	-5.5	2	29	.58	7	1	0	389.1376	ACID	C22H19N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C#N)cc3
109912	CHEMBL303401		0	449.5	.27	97.02	6	1	0	6	N	4.31		-5.89	-5.29	2	33	.5	8	1	0	449.1951	ACID	C25H27N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCOCC5)cc3
109937	CHEMBL69181		0	302.33	-2.67	103.86	5	3	0	4	N	4.27	9.53	-3.04	-5.54	1	22	.53	6	4	0	302.1267	ZWITTERION	C16H18N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN)cc3
109948	CHEMBL305744		0	465.56	1.01	113.08	6	1	0	6	N	4.31		-5.09	-4.49	2	33	.5	7	1	0	465.1722	ACID	C25H27N3O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCSCC5)cc3
109950	CHEMBL305203		0	447.53	1.5	87.79	5	1	0	6	N	4.31		-4.53	-3.93	2	33	.54	7	1	0	447.2158	ACID	C26H29N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCCCC5)cc3
110020	CHEMBL71289		0	379.41	-.33	110.57	5	2	0	5	N	4.31		-6.55	-5.95	2	28	.55	7	3	0	379.1532	ACID	C21H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(N)c4)cc3
110021	CHEMBL71341		0	379.41	-.2	110.57	5	2	0	5	N	4.3		-6.55	-5.95	2	28	.55	7	3	0	379.1532	ACID	C21H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccccc4N)cc3
110089	CHEMBL302018		0	384.47	-1.13	80.67	4	1	0	5	N	4.31		-5.03	-4.43	1	28	.52	6	1	0	384.2049	ACID	C22H28N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCCC4)cc3
110115	CHEMBL69249		0	364.39	.42	84.55	4	1	0	5	N	4.31		-5.5	-4.9	2	27	.62	6	1	0	364.1423	ACID	C21H20N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccccc4)cc3
110117	CHEMBL68150		0	385.46	-2.3	84.32	6	2	0	5	N	4.35	7.61	-3.11	-5.71	1	28	.56	7	2	0	385.2002	ACID	C21H27N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCN(C)CC4)cc3
110118	CHEMBL431777		0	388.48	-1.82	106.38	6	2	0	5	N	4.31	7.01	-1.64	-4.39	1	27	.58	6	2	0	388.1457	ACID	C20H24N2O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCSCC4)cc3
110140	CHEMBL308236		0	386.44	-2.36	89.9	5	1	0	5	N	4.31		-5.72	-5.12	1	28	.45	7	1	0	386.1842	ACID	C21H26N2O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCOCC4)cc3
110142	CHEMBL68863		0	356.42	-1.8	81.08	5	2	0	5	N	4.31	9.82	-2	-4.5	1	26	.61	6	2	0	356.1736	ZWITTERION	C20H24N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCCC4)cc3
110143	CHEMBL307987		0	372.41	-2.57	90.31	6	2	0	5	N	4.31	6.75	-2.99	-5.8	1	27	.55	7	2	0	372.1685	ACID	C20H24N2O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCOCC4)cc3
110144	CHEMBL67754		0	370.44	-1.34	81.08	5	2	0	5	N	4.31	9.13	-1.47	-3.98	1	27	.63	6	2	0	370.1893	ZWITTERION	C21H26N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN4CCCCC4)cc3
110158	CHEMBL305217		0	302.33	-.78	84.55	4	1	0	4	N	4.23		-5.39	-4.79	1	22	.58	6	1	0	302.1267	ACID	C16H18N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3
110173	CHEMBL68619		0	345.35	-1.78	127.63	5	2	0	5	N	4.21		-6.82	-6.22	1	25	.48	8	3	0	345.1325	ACID	C17H19N3O5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)C(=O)N
110174	CHEMBL69074		0	369.37	-1.07	110.58	5	1	0	5	N	4.21		-4.92	-4.32	2	27	.53	8	1	0	369.1325	ACID	C19H19N3O5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)c4ocnc4
110203	CHEMBL68949		0	328.36	-.38	84.55	4	1	0	4	N	4.32		-5.41	-4.81	1	24	.6	6	1	0	328.1423	ACID	C18H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3
110227	CHEMBL304365		0	433.5	1.04	87.79	5	1	0	6	N	4.31		-5.05	-4.45	2	32	.54	7	1	0	433.2002	ACID	C25H27N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(cc4)N5CCCC5)cc3
110234	CHEMBL71669		0	328.36	-.38	84.55	4	1	0	4	N	4.32		-5.41	-4.81	1	24	.6	6	1	0	328.1423	ACID	C18H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3ccc[n+](C)c3
110258	CHEMBL305506		0	429.47	.71	110.57	5	2	0	5	N	4.37		-5.36	-4.76	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc5ccccc5c4N)cc3
110295	CHEMBL430791		0	429.47	.87	110.57	5	2	0	5	N	4.37		-5.87	-5.27	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cc(N)cc5ccccc45)cc3
110317	CHEMBL68477		0	328.36	-.31	84.55	4	1	0	5	N	4.38		-5.38	-4.78	1	24	.59	6	1	0	328.1423	ACID	C18H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\C[n+]3ccccc3
110326	CHEMBL71809		0	379.41	-.33	110.57	5	2	0	5	N	4.31		-6.55	-5.95	2	28	.55	7	3	0	379.1532	ACID	C21H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(N)cc4)cc3
110433	CHEMBL73058		0	393.44	-.48	110.57	5	2	0	6	N	4.3	7.01	-6.18	-5.72	2	29	.51	7	3	0	393.1689	ACID	C22H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(CN)cc4)cc3
110539	CHEMBL306664		0	378.42	.91	84.55	4	1	0	5	N	4.31		-4.96	-4.36	2	28	.62	6	1	0	378.158	ACID	C22H22N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc(C)cc4)cc3
110587	CHEMBL303270		0	342.39	.13	84.55	4	1	0	5	N	4.41		-4.97	-4.37	1	25	.61	6	1	0	342.158	ACID	C19H22N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C(/C)\C[n+]3ccccc3
110607	CHEMBL68626		0	435.47	-.17	104.86	5	1	0	6	N	4.3		-6.78	-6.18	2	32	.5	8	1	0	435.1794	ACID	C24H25N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc(c4)C(=O)N(C)C)cc3
110662	CHEMBL306437		0	414.45	1.33	84.55	4	1	0	5	N	4.37		-4.32	-3.72	3	31	.5	6	1	0	414.158	ACID	C25H22N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4ccc5ccccc5c4)cc3
110663	CHEMBL71442		0	414.45	1.62	84.55	4	1	0	5	N	4.37		-4.83	-4.23	3	31	.51	6	1	0	414.158	ACID	C25H22N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[n+]4cccc5ccccc45)cc3
110725	CHEMBL302971		0	328.36	-.09	84.55	4	1	0	4	N	4.23		-5.41	-4.81	1	24	.62	6	1	0	328.1423	ACID	C18H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cccc[n+]3C
110762	CHEMBL70548		0	345.35	-1.78	127.63	5	2	0	5	N	4.22		-6.82	-6.22	1	25	.48	8	3	0	345.1325	ACID	C17H19N3O5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(c3)C(=O)N
110972	CHEMBL71569		0	316.35	-.29	84.55	4	1	0	4	N	4.23		-4.85	-4.25	1	23	.61	6	1	0	316.1423	ACID	C17H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(C)c3
110973	CHEMBL307522		0	317.34	-1.53	110.57	5	2	0	4	N	4.22		-6.43	-5.83	1	23	.52	7	3	0	317.1376	ACID	C16H19N3O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(N)c3
112390	CHEMBL303437	BMS-363131	0	540.65	2.15	151.34	6	3	1	10	N	2.97	14.2	1.03	-1.47	1	39	.18	11	4	1	540.306	ZWITTERION	C28H40N6O5	NC(=N)N1CCC[C@H](C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1
112567	CHEMBL70784		0	506.58	.33	241.87	10	3	1	7	N	2.43	3.3	.07	-3.7	2	33	.26	11	4	1	506.0501	ACID	C19H18N6O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)\C=C/c3scnc3C)\c4csc(N)n4
112568	CHEMBL70783		0	395.41	-.17	211.74	9	4	0	5	N	2.82	2.03	-1.78	-5.48	1	26	.23	10	5	0	395.0358	ACID	C14H13N5O5S2	Nc1nc(cs1)\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C
112756	CHEMBL302722		0	593.66	1.83	281.06	13	3	2	11	N	8.5	2.03	1.84	1.48	2	39	.08	14	4	1	593.0821	NEUTRAL	C22H23N7O7S3	CC(C)(C)C(=O)OCOC(=O)C1=C(CSC2C(NC(=O)\C(=N/O)\c3csc(N)n3)C(=O)N12)\C=C/c4csnn4
112803	CHEMBL71037	BMS-262084	0	425.48	-1.01	174.65	8	4	0	6	N	2.93	13.39	-1.24	-3.73	0	30	.18	12	6	2	425.2387	ZWITTERION	C18H31N7O5	CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
112836	CHEMBL308015		0	452.54	-1.12	119.49	7	2	0	7	N	2.95	10.3	.61	-1.89	0	32	.47	10	2	0	452.2635	ZWITTERION	C22H36N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNC3)C2=O)C(=O)O)C(C)C
112907	CHEMBL70738	BMS-363130	0	540.65	2.15	151.34	6	3	1	10	N	2.97	14.2	1.03	-1.47	1	39	.18	11	4	1	540.306	ZWITTERION	C28H40N6O5	NC(=N)N1CCC[C@@H](C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1
112937	CHEMBL305042		0	567.62	1.53	217.77	9	3	1	9	N	3.81	1.7	-3.47	-2.92	3	39	.15	12	4	1	567.112	ACID	C25H23N6O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3oc(C[n+]4ccccc4)cc3)/c5csc(N)n5
113016	CHEMBL303827		0	426.51	-1.23	133.47	7	2	0	8	N	2.89	10.18	.46	-2.05	0	30	.46	10	3	0	426.2478	ZWITTERION	C20H34N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN)C2=O)C(=O)O)C(C)C
113030	CHEMBL70463		0	475.52	.07	204.63	9	3	0	7	N	3.65	1.7	-3.34	-2.79	2	32	.21	11	4	1	475.0858	ACID	C19H19N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)/c4csc(N)n4
113047	CHEMBL307089		0	373.41	.72	139.82	5	4	0	5	N	2.86	14.21	-.48	-2.98	1	27	.34	9	5	0	373.175	ZWITTERION	C18H23N5O4	NC(=N)N1CCC(C[C@@H]2[C@H](N(C(=O)Nc3ccccc3)C2=O)C(=O)O)CC1
113049	CHEMBL441447		0	440.53	-.77	133.47	7	2	0	9	N	2.95	10.48	.93	-1.57	0	31	.36	10	3	0	440.2635	ZWITTERION	C21H36N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCN)C2=O)C(=O)O)C(C)C
113056	CHEMBL72098		0	583.68	2.09	232.86	9	3	1	9	N	3.8	1.7	-2.69	-2.14	3	39	.14	11	4	1	583.0892	ACID	C25H23N6O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccc(C[n+]4ccccc4)s3)/c5csc(N)n5
113057	CHEMBL305629		0	577.65	2.06	204.63	9	3	1	9	N	3.83	1.7	-2.79	-2.23	3	40	.15	11	4	1	577.1328	ACID	C27H25N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccccc3C[n+]4ccccc4)/c5csc(N)n5
113071	CHEMBL72626		0	588.74	2.17	110.26	6	2	1	10	N	2.95	10.55	4.18	1.68	2	43	.33	9	2	0	588.3312	ZWITTERION	C34H44N4O5	CCCCCCc1ccc(cc1)c2ccc(cc2)C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O
113072	CHEMBL72012		0	577.65	2.06	204.63	9	3	1	9	N	3.83	1.7	-2.79	-2.23	3	40	.15	11	4	1	577.1328	ACID	C27H25N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3cccc(C[n+]4ccccc4)c3)/c5csc(N)n5
113073	CHEMBL72200		0	577.65	2.06	204.63	9	3	1	9	N	3.85	1.7	-2.79	-2.23	3	40	.15	11	4	1	577.1328	ACID	C27H25N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\c3ccc(C[n+]4ccccc4)cc3)/c5csc(N)n5
113098	CHEMBL70529		0	468.59	.14	133.47	7	2	0	11	N	2.99	10.64	1.95	-.55	0	33	.33	10	3	0	468.2948	ZWITTERION	C23H40N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCCCN)C2=O)C(=O)O)C(C)C
113101	CHEMBL69997		0	500.55	-1	207.46	9	2	1	7	N	3.74	1.7	-3.89	-3.33	2	34	.21	11	3	1	500.0937	ACID	C21H20N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3)/c4csc(N)n4
113104	CHEMBL429029		0	470.56	-1.14	110.26	6	2	0	6	N	2.95	10.55	.33	-2.17	1	34	.51	9	2	0	470.2529	ZWITTERION	C25H34N4O5	Cc1cccc(CCC(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O)c1
113106	CHEMBL304985		0	486.56	-1.65	119.49	7	2	0	7	N	2.95	10.55	-.17	-2.67	1	35	.44	10	2	0	486.2478	ZWITTERION	C25H34N4O6	COc1cccc(CCC(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O)c1
113108	CHEMBL423308		0	524.57	-2.83	142.92	8	2	1	5	N	2.95	10.55	-1.78	-4.28	1	38	.39	12	2	1	524.2383	ZWITTERION	C26H32N6O6	CC1=NN(C(=O)C1)c2ccc(cc2)C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O
113109	CHEMBL304163		0	563.63	-.21	269.65	13	3	2	10	N	3.82	1.7	.04	-3.35	2	37	.11	14	4	1	563.0828	ACID	C20H21N9O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C=C\CSc3nnnn3C)/c4csc(N)n4
113141	CHEMBL422412		0	475.54	1.98	146.37	8	2	0	7	N	2.8	6.92	.58	-2.44	1	34	.57	11	3	1	475.2431	ACID	C23H33N5O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccnc(N)c3)C2=O)C(=O)O)C(C)C
113210	CHEMBL303229		0	525.58	1.13	204.62	9	3	1	9	N	3.74	1.7	-1.85	-1.3	2	36	.14	11	4	1	525.1015	ACID	C23H21N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C#CC[n+]3ccccc3)/c4csc(N)n4
113257	CHEMBL70619		0	475.54	1.98	146.37	8	2	0	7	N	2.81	6.63	.6	-2.59	1	34	.57	11	3	1	475.2431	ACID	C23H33N5O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccc(N)nc3)C2=O)C(=O)O)C(C)C
113287	CHEMBL70350		0	498.61	-.26	110.26	6	2	0	9	N	2.95	10.55	1.6	-.9	1	36	.36	9	2	0	498.2842	ZWITTERION	C27H38N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4
113289	CHEMBL306696		0	488.58	-.03	133.47	7	2	0	8	N	2.91	9.06	1.6	-.91	1	35	.49	10	3	0	488.2635	ZWITTERION	C25H36N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3cccc(CN)c3)C2=O)C(=O)O)C(C)C
113337	CHEMBL430999		0	488.58	-.03	133.47	7	2	0	8	N	2.91	9.12	1.58	-.93	1	35	.49	10	3	0	488.2635	ZWITTERION	C25H36N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](Cc3ccc(CN)cc3)C2=O)C(=O)O)C(C)C
113354	CHEMBL69723		0	479.51	.24	265.77	11	4	1	6	N	2.44	2.03	-1.45	-5.47	2	31	.19	12	5	1	479.014	ACID	C16H13N7O5S3	Nc1nc(cs1)\C(=N\O)\C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)\C=C/c4csnn4
113384	CHEMBL304364		0	493.54	.38	265.77	11	4	1	6	N	2.5	2.03	-1.49	-5.5	2	32	.19	12	5	1	493.0297	ACID	C17H15N7O5S3	Cc1nnsc1\C=C/C2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O
113387	CHEMBL308936		0	493.54	.28	254.76	11	3	1	7	N	2.43	1.7	.39	-3.38	2	32	.27	12	4	1	493.0297	ACID	C17H15N7O5S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)\C=C/c3csnn3)\c4csc(N)n4
113407	CHEMBL302058		0	468.55	1.11	171.86	9	3	0	9	N	2.96	13.39	.3	-2.2	0	33	.19	12	5	1	468.2696	ZWITTERION	C21H36N6O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O)C(C)C
113428	CHEMBL306969		0	493.54	.38	265.77	11	4	1	6	N	2.44	2.03	-1.15	-5.17	2	32	.19	12	5	1	493.0297	ACID	C17H15N7O5S3	Cc1snnc1\C=C/C2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4csc(N)n4)C3=O)C(=O)O
113447	CHEMBL305950		0	331.37	-1.63	98.74	5	3	0	4	N	2.84	10.55	.15	-2.35	1	24	.58	7	3	0	331.1532	ZWITTERION	C17H21N3O4	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)Nc3ccccc3
113448	CHEMBL72279		0	466.57	-.73	119.49	7	2	0	7	N	2.95	10.55	1.02	-1.48	0	33	.48	10	2	0	466.2791	ZWITTERION	C23H38N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O)C(C)C
113449	CHEMBL308109		0	437.53	-2.32	122.29	6	3	0	5	N	2.95	10.55	-.01	-2.51	0	31	.42	10	3	0	437.2638	ZWITTERION	C21H35N5O5	CC(C)(C)CNC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O
113493	CHEMBL70785		0	531.61	.81	232.86	9	3	1	7	N	3.64	1.7	-2.66	-2.11	3	35	.17	11	4	1	531.0579	ACID	C21H19N6O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[n+]3cccc4ccsc34)/c5csc(N)n5
113546	CHEMBL71377		0	479.53	-1.51	123.15	7	2	0	4	N	2.94	10.55	.5	-2	2	35	.51	10	2	0	479.2169	ZWITTERION	C25H29N5O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc5ccccc5n4
113579	CHEMBL71072		0	485.51	-1.33	126.05	6	3	0	4	N	2.94	10.55	.85	-1.65	2	35	.46	10	3	0	485.2074	ZWITTERION	C24H28FN5O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4cc5cc(F)ccc5[nH]4
113655	CHEMBL71061		0	518.6	-.57	110.26	6	2	1	6	N	2.94	10.55	1.57	-.93	2	38	.5	9	2	0	518.2529	ZWITTERION	C29H34N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)c5ccccc5
113674	CHEMBL305738		0	484.59	-.72	110.26	6	2	0	8	N	2.95	10.55	.95	-1.55	1	35	.37	9	2	0	484.2686	ZWITTERION	C26H36N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCc4ccccc4
113701	CHEMBL424047		0	476.61	-.5	110.26	6	2	0	7	N	2.95	10.55	1.56	-.94	0	34	.48	9	2	0	476.2999	ZWITTERION	C25H40N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCC4CCCCC4
113711	CHEMBL70410		0	526.67	.65	110.26	6	2	1	11	N	2.95	10.55	2.62	.12	1	38	.32	9	2	0	526.3155	ZWITTERION	C29H42N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCCc4ccccc4
113713	CHEMBL419449		0	512.64	.2	110.26	6	2	1	10	N	2.95	10.55	2.11	-.39	1	37	.34	9	2	0	512.2999	ZWITTERION	C28H40N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCc4ccccc4
113728	CHEMBL70747		0	511.56	-1.14	269.64	13	3	2	8	N	3.72	1.7	-1.18	-4.63	2	33	.16	14	4	1	511.0515	ACID	C16H17N9O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4
113738	CHEMBL70917		0	513.59	-2.33	139.35	7	3	1	8	N	2.95	10.55	-.64	-3.14	1	37	.33	11	3	1	513.2587	ZWITTERION	C26H35N5O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCC(=O)Nc4ccccc4
113761	CHEMBL302953		0	481.57	-1.93	200.74	9	3	0	8	N	3.73	1.7	-4.28	-3.72	1	32	.16	11	4	1	481.1328	ACID	C19H25N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C[N+](C)(C)C)/c3csc(N)n3
113763	CHEMBL70748		0	481.57	-1.93	200.74	9	3	0	8	N	3.73	1.7	-4.28	-3.72	1	32	.16	11	4	1	481.1328	ACID	C19H25N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C/C[N+](C)(C)C)/c3csc(N)n3
113806	CHEMBL305457		0	534.6	-.52	119.49	7	2	1	7	N	2.94	10.55	1.93	-.57	2	39	.46	10	2	0	534.2478	ZWITTERION	C29H34N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4cccc(Oc5ccccc5)c4
113811	CHEMBL70766		0	573.04	-1.13	149.17	8	2	1	8	N	2.94	10.55	.25	-2.25	2	40	.38	12	2	1	572.215	ZWITTERION	C27H33ClN6O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCc4onc(n4)c5ccc(Cl)cc5
113812	CHEMBL70404		0	549.62	-1.9	139.68	8	2	1	7	N	2.94	10.55	-.78	-3.28	1	40	.38	11	2	1	549.2587	ZWITTERION	C29H35N5O6	Cc1ccc(cc1)C2=CN=C(CCC(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O)C2=O
113844	CHEMBL431557		0	520.58	-.56	119.49	7	2	1	6	N	2.95	10.55	1.17	-1.33	2	38	.49	10	2	0	520.2322	ZWITTERION	C28H32N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(Oc5ccccc5)cc4
113852	CHEMBL311165		0	532.63	.31	110.26	6	2	1	7	N	2.95	10.55	1.74	-.76	2	39	.5	9	2	0	532.2686	ZWITTERION	C30H36N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4CCc5ccccc5
113855	CHEMBL70763		0	520.62	-.26	110.26	6	2	1	7	N	2.95	10.55	1.88	-.63	2	38	.49	9	2	0	520.2686	ZWITTERION	C29H36N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCc4ccc5ccccc5c4
113859	CHEMBL70523		0	527.61	-2.46	139.35	7	3	1	9	N	2.94	10.55	-2.42	-4.92	1	38	.3	11	3	1	527.2744	ZWITTERION	C27H37N5O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCC(=O)NCCc4ccccc4
113872	CHEMBL70813		0	534.6	-.55	119.49	7	2	1	7	N	2.95	10.55	.55	-1.95	2	39	.46	10	2	0	534.2478	ZWITTERION	C29H34N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(OCc5ccccc5)cc4
113873	CHEMBL302792		0	534.6	-.52	119.49	7	2	1	7	N	2.94	10.55	1.5	-1	2	39	.46	10	2	0	534.2478	ZWITTERION	C29H34N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(Oc5ccccc5)cc4
113884	CHEMBL307608		0	557.65	1.28	232.86	9	3	1	8	N	3.8	1.7	-2.97	-2.41	3	37	.16	11	4	1	557.0736	ACID	C23H21N6O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\C[n+]3cccc4ccsc34)/c5csc(N)n5
113890	CHEMBL72282		0	472.58	-.31	124.25	6	2	0	11	N	2.95	10.48	1.51	-1	1	34	.34	9	3	0	472.2686	ZWITTERION	C25H36N4O5	NCCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)CCCCCc3ccccc3)C1=O)C(=O)O
113915	CHEMBL70608		0	537.6	-.67	269.65	13	3	2	9	N	3.83	1.7	-.45	-3.84	2	35	.16	14	4	1	537.0671	ACID	C18H19N9O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)\C=C\CSc3nnnn3C)/c4csc(N)n4
113919	CHEMBL70481		0	455.53	-2.4	200.74	9	3	0	7	N	3.45	1.7	-4.16	-3.61	1	30	.17	11	4	1	455.1171	ACID	C17H23N6O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CSC(=C(N2C1=O)C(=O)O)C[N+](C)(C)C)/c3csc(N)n3
113922	CHEMBL69558		0	543.61	-1.93	148.58	8	3	1	10	N	2.95	10.55	-.14	-2.65	1	39	.23	12	3	1	543.2693	ZWITTERION	C27H37N5O7	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCNC(=O)OCc4ccccc4
113923	CHEMBL306448	BMS-354326	0	512.64	.26	110.26	6	2	1	10	N	2.97	10.37	2.11	-.39	1	37	.34	9	2	0	512.2999	ZWITTERION	C28H40N4O5	OC(=O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4
113955	CHEMBL72238		0	492.57	-1.18	110.26	6	2	0	5	N	2.94	10.55	.84	-1.66	2	36	.51	9	2	0	492.2373	ZWITTERION	C27H32N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5ccccc5c4
113956	CHEMBL419443		0	478.54	-1.21	110.26	6	2	0	4	N	2.94	10.55	.7	-1.8	2	35	.53	9	2	0	478.2216	ZWITTERION	C26H30N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc5ccccc5c4
113971	CHEMBL70964		0	482.57	1.57	171.86	9	3	0	10	N	2.98	13.52	.76	-1.75	0	34	.18	12	5	1	482.2853	ZWITTERION	C22H38N6O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCN=C(N)N)C2=O)C(=O)O)C(C)C
113995	CHEMBL72532		0	548.67	.65	110.26	6	2	1	9	N	2.95	10.55	2.78	.28	2	40	.35	9	2	0	548.2999	ZWITTERION	C31H40N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4cccc5ccccc45
114003	CHEMBL70665		0	466.57	-.66	119.49	7	2	0	7	N	2.95	10.24	1.14	-1.36	0	33	.48	10	2	0	466.2791	ZWITTERION	C23H38N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCCNC3)C2=O)C(=O)O)C(C)C
114004	CHEMBL70666		0	454.56	-.32	133.47	7	2	0	10	N	2.98	10.59	1.44	-1.06	0	32	.34	10	3	0	454.2791	ZWITTERION	C22H38N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCCCN)C2=O)C(=O)O)C(C)C
114049	CHEMBL303829		0	496.6	-.57	110.26	6	2	0	5	N	2.94	10.55	1.21	-1.29	1	36	.53	9	2	0	496.2686	ZWITTERION	C27H36N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5CCCCc5c4
114065	CHEMBL273331		0	480.6	-.27	119.49	7	2	0	8	N	2.98	10.64	1.53	-.97	0	34	.46	10	2	0	480.2948	ZWITTERION	C24H40N4O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCC3CCNCC3)C2=O)C(=O)O)C(C)C
114092	CHEMBL306488		0	468.5	-1.52	123.4	6	2	0	4	N	2.94	10.55	.32	-2.18	2	34	.53	10	2	0	468.2009	ZWITTERION	C24H28N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4oc5ccccc5c4
114097	CHEMBL302711		0	491.56	-3.05	167.59	7	3	0	5	N	2.94	10.55	-.33	-2.83	1	34	.37	11	3	1	491.1839	ZWITTERION	C22H29N5O6S	CC(=O)Nc1ccsc1C(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCNCC4)C3=O)C(=O)O
114099	CHEMBL70155		0	423.51	-2.86	122.29	6	3	0	4	N	2.95	10.55	-.51	-3.02	0	30	.42	10	3	0	423.2482	ZWITTERION	C20H33N5O5	CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCNCC3)C2=O)C(=O)O
114122	CHEMBL72520		0	560.68	.8	110.26	6	2	1	9	N	2.94	10.55	2.51	.01	2	41	.44	9	2	0	560.2999	ZWITTERION	C32H40N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(CCCc5ccccc5)cc4
114149	CHEMBL72708		0	562.7	1.11	110.26	6	2	1	10	N	2.95	10.55	3.29	.79	2	41	.33	9	2	0	562.3155	ZWITTERION	C32H42N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCCc4cccc5ccccc45
114150	CHEMBL304359		0	548.67	.65	110.26	6	2	1	9	N	2.95	10.55	2.78	.28	2	40	.35	9	2	0	548.2999	ZWITTERION	C31H40N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)CCCCCc4ccc5ccccc5c4
114159	CHEMBL70703		0	546.66	.77	110.26	6	2	1	8	N	2.95	10.55	2.06	-.45	2	40	.47	9	2	0	546.2842	ZWITTERION	C31H38N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(CCCc5ccccc5)cc4
114160	CHEMBL69394		0	548.63	-.52	119.49	7	2	1	8	N	2.94	10.55	.84	-1.66	2	40	.43	10	2	0	548.2635	ZWITTERION	C30H36N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc(OCc5ccccc5)cc4
114253	CHEMBL73944		0	268.35	1.08	66.48	3	1	0	7	N			1.35	1.35	0	19	.56	5	1	0	268.1787	NEUTRAL	C14H24N2O3	CCCCCC(=O)N1C[C@H]([C@H](C)CNC(=O)C)C1=O
114288	CHEMBL70500		0	270.32	1.01	75.71	4	1	0	7	N			.31	.31	0	19	.55	6	1	0	270.158	NEUTRAL	C13H22N2O4	CCCCOC(=O)N1C[C@H]([C@H](C)CNC(=O)C)C1=O
114289	CHEMBL302084		0	325.44	3.76	63.68	4	0	0	12	N			4.31	4.31	0	23	.31	5	0	0	325.2253	NEUTRAL	C18H31NO4	CCCCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)CCCCC)C1=O
114290	CHEMBL72901		0	303.35	2.48	63.68	4	0	0	7	N			2.33	2.33	1	22	.44	5	0	0	303.1471	NEUTRAL	C17H21NO4	CCCC(=O)OC[C@@H](C)[C@H]1CN(C(=O)c2ccccc2)C1=O
114296	CHEMBL309009		0	382.41	1.24	151.45	7	1	0	4	N	2.41	.85	2.8	-.93	2	25	.62	8	1	0	382.0293	ACID	C15H14N2O6S2	C[C@]1(CSc2oc3ccccc3n2)[C@@H](N4[C@@H](CC4=O)S1(=O)=O)C(=O)O
114305	CHEMBL424233		0	520.58	-.56	119.49	7	2	1	6	N	2.95	10.55	1.07	-1.44	2	38	.49	10	2	0	520.2322	ZWITTERION	C28H32N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4cccc(Oc5ccccc5)c4
114309	CHEMBL71121		0	520.58	-.56	119.49	7	2	1	6	N	2.95	10.55	2.54	.04	2	38	.49	10	2	0	520.2322	ZWITTERION	C28H32N4O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4Oc5ccccc5
114322	CHEMBL305877		0	504.58	-.6	110.26	6	2	1	5	N	2.95	10.55	.55	-1.95	2	37	.53	9	2	0	504.2373	ZWITTERION	C28H32N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccccc4c5ccccc5
114392	CHEMBL307276		0	412.29	-.6	172.51	9	4	0	7	N	1.77		-2.62	-8.14	1	28	.34	11	4	1	412.0672	ACID	C16H17N2O9P	OC(=O)C1=C(CC[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12)OP(=O)(O)O
114440	CHEMBL74178		0	510.63	.07	110.26	6	2	1	5	N	2.95	10.55	1.72	-.78	1	37	.54	9	2	0	510.2842	ZWITTERION	C28H38N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)C5CCCCC5
114441	CHEMBL74179		0	486.52	-2.32	128.72	8	2	0	5	N	2.94	10.55	-.41	-2.91	1	35	.44	11	2	1	486.2114	ZWITTERION	C24H30N4O7	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)Cc4ccc5OCOc5c4
114480	CHEMBL1013	Lorabid | LY-163892 | Loracarbef | Loracarbef hydrate	4	349.77	-2.48	112.73	5	3	0	4	N	3.11	6.87	-1.6	-4.84	1	24	.52	7	4	0	349.0829	ACID	C16H16ClN3O4	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
114483	CHEMBL73215		0	504.58	-.6	110.26	6	2	1	5	N	2.95	10.55	1.09	-1.41	2	37	.53	9	2	0	504.2373	ZWITTERION	C28H32N4O5	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)c4ccc(cc4)c5ccccc5
114521	CHEMBL309576		0	509.55	-1.57	136.29	7	2	1	5	N	2.94	10.55	.67	-1.83	2	37	.47	11	2	1	509.2274	ZWITTERION	C26H31N5O6	Cc1onc(c2ccccc2)c1C(=O)N3CCN(CC3)C(=O)N4[C@@H]([C@@H](CC5CCNCC5)C4=O)C(=O)O
114559	CHEMBL70533		0	435.47	-4.33	139.35	7	3	0	4	N	2.94	10.55	-2.95	-5.45	0	31	.38	11	3	1	435.2118	ZWITTERION	C20H29N5O6	OC(=O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N3CCN(CC3)C(=O)[C@@H]4CCC(=O)N4
114783	CHEMBL73121		0	425.46	-2.28	163.8	8	3	0	6	N	3.86	6.87	-2.16	-5.27	2	30	.34	9	4	0	425.1158	ACID	C20H19N5O4S	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3ncccn3)c4ccccc4
114786	CHEMBL72189		0	517.64	-.64	217.35	9	3	1	9	N	3.75	6.87	.24	-2.88	2	34	.28	9	4	0	517.0912	ACID	C22H23N5O4S3	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nnc(SCC4CC4)s3)c5ccccc5
114823	CHEMBL308160		0	491.61	-1.12	217.35	9	3	0	8	N	3.74	6.87	-.15	-3.27	2	32	.3	9	4	0	491.0756	ACID	C20H21N5O4S3	CCSc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1
114824	CHEMBL73843		0	445.52	-2.29	192.05	8	3	0	6	N	3.78	6.87	-1.22	-4.36	2	30	.41	9	4	0	445.0878	ACID	C19H19N5O4S2	Cc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1
114846	CHEMBL73886		0	477.58	-1.46	217.35	9	3	0	7	N	3.75	6.87	-.66	-3.78	2	31	.31	9	4	0	477.0599	ACID	C19H19N5O4S3	CSc1nnc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1
114849	CHEMBL72880		0	446.5	-2.75	218.07	9	4	0	6	N	3.76	6.87	-1.81	-4.79	2	30	.34	10	6	1	446.0831	ACID	C18H18N6O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nnc(N)s3)c4ccccc4
115024	CHEMBL74126		0	430.5	-2.02	179.16	7	3	0	6	N	3.85	6.87	-1.63	-4.74	2	29	.44	8	4	0	430.0769	ACID	C19H18N4O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nccs3)c4ccccc4
115095	CHEMBL72025		0	241.28	.81	63.68	4	0	0	6	N			1.25	1.25	0	17	.51	5	0	0	241.1314	NEUTRAL	C12H19NO4	CCCC(=O)N1C[C@H]([C@H](C)COC(=O)C)C1=O
115101	CHEMBL72046		0	350.43	.66	163.08	8	1	0	4	N	2.3	3.54	1.82	-1.91	0	21	.72	7	1	0	350.0065	ACID	C11H14N2O5S3	C[C@]1(CSC2=NCCS2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O
115112	CHEMBL72888		0	229.29	2.29	37.38	2	0	0	6	N			2.61	2.61	0	16	.52	3	0	0	229.1478	NEUTRAL	C12H20FNO2	CCCCCC(=O)N1C[C@H]([C@H](C)CF)C1=O
115113	CHEMBL423497		0	394.42	2.15	120.69	8	0	0	11	N			2.91	2.91	1	28	.32	10	0	0	394.1852	NEUTRAL	C18H26N4O6	CCCCCC(=O)N1C[C@H]([C@H](C)Cn2nnc(C(=O)OC)c2C(=O)OC)C1=O
115127	CHEMBL309805		0	213.23	-.31	63.68	4	0	0	4	N			.23	.23	0	15	.47	5	0	0	213.1001	NEUTRAL	C10H15NO4	C[C@H](COC(=O)C)[C@H]1CN(C(=O)C)C1=O
115139	CHEMBL423309		0	346.38	-.72	156.13	8	1	0	4	N	2.39	1.51	1.17	-2.55	1	22	.55	9	1	0	346.0406	ACID	C11H14N4O5S2	Cn1cnnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O
115140	CHEMBL308516		0	445.37	3.51	149.34	6	1	0	4	N	2.41	.37	7.06	3.33	2	24	.43	5	1	0	443.9272	ACID	C15H13BrN2O3S3	C[C@@]1(CSc2nc3ccccc3s2)S[C@@H]4[C@H](Br)C(=O)N4[C@H]1C(=O)O
115141	CHEMBL72883		0	427.48	-2.39	155.85	7	3	0	6	N	3.71	6.87	-1.91	-4.99	2	30	.43	9	4	0	427.1314	ACID	C20H21N5O4S	Cn1ccnc1SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O
115224	CHEMBL70269		0	429.31	2.95	134.23	6	1	0	4	N	2.41	.92	6.74	3.01	2	24	.45	6	1	0	427.95	ACID	C15H13BrN2O4S2	C[C@@]1(CSc2oc3ccccc3n2)S[C@@H]4[C@H](Br)C(=O)N4[C@H]1C(=O)O
115225	CHEMBL302512		0	347.37	-.98	169.02	9	1	0	4	N	2.38	.62	.83	-2.9	1	22	.53	10	1	0	347.0358	ACID	C10H13N5O5S2	Cn1nnnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O
115226	CHEMBL302241		0	345.39	-.2	143.24	7	1	0	4	N	2.35	5.08	1.48	-2.22	1	22	.59	8	1	0	345.0453	ACID	C12H15N3O5S2	Cn1ccnc1SC[C@@]2(C)[C@@H](N3[C@@H](CC3=O)S2(=O)=O)C(=O)O
115246	CHEMBL423128		0	431.49	-2.55	192.05	8	3	0	6	N	3.77	6.87	-2.03	-5.16	2	29	.42	9	4	0	431.0722	ACID	C18H17N5O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3nncs3)c4ccccc4
115249	CHEMBL311842		0	467.58	4.36	151.22	7	0	0	7	N			2.3	2.3	3	31	.37	6	0	0	467.0432	NEUTRAL	C22H17N3O3S3	Cc1nnc(SC2=C(N3[C@@H](CC3=O)S2)C(=O)OC(c4ccccc4)c5ccccc5)s1
115260	CHEMBL72972		0	381.43	1.23	154.1	7	2	0	4	N	2.34	4.37	2.31	-1.41	2	25	.6	8	2	0	381.0453	ACID	C15H15N3O5S2	C[C@]1(CSc2nc3ccccc3[nH]2)[C@@H](N4[C@@H](CC4=O)S1(=O)=O)C(=O)O
115270	CHEMBL310086		0	269.34	1.94	63.68	4	0	0	8	N			2.27	2.27	0	19	.5	5	0	0	269.1627	NEUTRAL	C14H23NO4	CCCC(=O)OC[C@H](C)[C@H]1CN(C(=O)CCC)C1=O
115284	CHEMBL72439		0	431.49	-2.35	192.05	8	3	0	6	N	3.84	6.87	-1.15	-4.27	2	29	.42	9	4	0	431.0722	ACID	C18H17N5O4S2	N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Sc3cnns3)c4ccccc4
115286	CHEMBL72456		0	451.52	3.48	140.81	8	0	0	7	N		.65	.83	.83	3	31	.39	8	0	0	451.0773	NEUTRAL	C21H17N5O3S2	Cn1nnnc1SC2=C(N3[C@@H](CC3=O)S2)C(=O)OC(c4ccccc4)c5ccccc5
115293	CHEMBL70997		0	259.28	-.93	123.37	6	3	0	3	N	3.41		1.98	-1.54	0	17	.56	6	3	0	259.0514	ACID	C10H13NO5S	C[C@H](O)[C@@H]1[C@H]2S\C(=C/CO)\[C@@H](N2C1=O)C(=O)O
115306	CHEMBL303913		0	241.28	.81	63.68	4	0	0	6	N			1.25	1.25	0	17	.51	5	0	0	241.1314	NEUTRAL	C12H19NO4	CCCC(=O)N1C[C@H]([C@@H](C)COC(=O)C)C1=O
165391	CHEMBL317326		0	445.47	1.7	106.58	6	2	0	4	N	4.24	10.2	-1.05	-3.55	3	33	.59	8	2	0	445.1638	ZWITTERION	C25H23N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCN4C)c5oc6ccccc6c5c3
168542	CHEMBL318107		0	917.93	1.7	295.71	16	4	2	22	N	2.44		.99	-2.73	3	65	.05	20	4	1	917.2789	ACID	C44H47N5O15S	CC(=O)Oc1ccc(cc1OC(=O)C)C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5ccc(OC(=O)C)c(OC(=O)C)c5
168543	CHEMBL407629		0	1119.71																		1117.1027		C44H43Cl4N5O19S	COC(=O)Oc1cc(Cl)c(Cl)c(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5c(Cl)c(Cl)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC
168544	CHEMBL269183		0	1139.72																		1137.0796		C44H45Br2N5O19S	COC(=O)Oc1cc(Br)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cc(Br)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC
168557	CHEMBL322159		0	923.9	2.51	304.51	16	5	2	18	N	2.44		2.63	-1.1	4	66	.05	20	5	1	923.232	ACID	C45H41N5O15S	CC(=O)Oc1cccc(C(=O)Nc2cc(NC(=O)c3cccc(OC(=O)C)c3OC(=O)C)cc(c2)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)C
168558	CHEMBL102255		0	876.88	2.49	275.84	16	3	2	21	N	2.44		1.29	-2.44	3	62	.06	19	3	1	876.2524	ACID	C42H44N4O15S	CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(=O)C)c2OC(=O)C)c3ccccc3OCC(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c1OC(=O)C
168563	CHEMBL412399		0	933.93	1.46	315.95	17	5	2	22	N	2.44		.11	-3.62	3	66	.04	21	5	1	933.2739	ACID	C44H47N5O16S	CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C
168598	CHEMBL262574		0	1024.06																		1023.3208		C51H53N5O16S	CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccc(OCC(=O)NC(C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O)c5ccccc5)cc2)C(=O)c6cccc(OC(=O)C)c6OC(=O)C)c1OC(=O)C
168645	CHEMBL275576		0	1037.91																		1037.2021		C47H39N7O19S	COC(=O)Oc1cccc2C(=O)N(CC(=O)Nc3cc(NC(=O)CN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccccc8)C(=O)Oc12
168679	CHEMBL102224		0	923.81	5.02	305.39	18	3	3	14	N	2.44		.47	-3.26	4	66	.09	22	3	2	923.1592	ACID	C43H33N5O17S	COC(=O)Oc1cccc2C(=O)N(C(=O)Oc12)c3cc(cc(c3)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)N7C(=O)Oc8c(OC(=O)OC)cccc8C7=O
168719	CHEMBL103359		0	995.96	4.73	332.64	20	4	2	27	N	2.44		-.41	-4.13	3	70	.04	24	4	1	995.2742	ACID	C45H49N5O19S	COC(=O)Oc1cccc(C(=O)NCCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC
168764	CHEMBL405594		0	1081.97																		1081.2284		C49H43N7O20S	COC(=O)Oc1cccc2C(=O)N(CCC(=O)Nc3cc(NC(=O)CCN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccc(O)cc8)C(=O)Oc12
168815	CHEMBL320392		0	876.88	2.49	275.84	16	3	2	21	N	2.44		1.19	-2.53	3	62	.06	19	3	1	876.2524	ACID	C42H44N4O15S	CC(=O)Oc1cccc(C(=O)NCCCCN(C(=O)c2cccc(OC(=O)C)c2OC(=O)C)c3ccc(OCC(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)cc3)c1OC(=O)C
168875	CHEMBL104382		0	254.28	1.46	53.33	3	0	0	1	Y			2.56	2.56	1	19	.71	4	0	0	254.1055	NEUTRAL	C15H14N2O2	CC1(C)Oc2ccc(cc2C(=C1)N3CCC3=O)C#N
168914	CHEMBL322449		0	981.93	3.9	323.85	20	3	2	25	N	2.44		-.97	-4.7	3	69	.06	24	3	1	981.2586	ACID	C44H47N5O19S	COC(=O)Oc1cccc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC
168915	CHEMBL103047		0	949.89	4.25	314.62	19	3	2	22	N	2.44		-.18	-3.91	3	67	.06	23	3	1	949.2324	ACID	C43H43N5O18S	COC(=O)Oc1cccc(C(=O)N(CCCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)CC(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC
168966	CHEMBL319399		0	889.88	1.06	295.71	16	4	2	20	N	2.44		-.1	-3.82	3	63	.07	20	4	1	889.2476	ACID	C42H43N5O15S	CC(=O)Oc1cccc(C(=O)NCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C
168979	CHEMBL105379		0	272.3	.88	73.56	4	1	0	1	N	13.18		1.6	1.6	1	20	.77	5	1	0	272.1161	NEUTRAL	C15H16N2O3	CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCC3=O)C#N
169089	CHEMBL385490		0	1050.82																		1049.1807		C44H45Cl2N5O19S	COC(=O)Oc1cc(Cl)cc(C(=O)N(C)CCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cc(Cl)cc(OC(=O)OC)c5OC(=O)OC)c1OC(=O)OC
169090	CHEMBL317237		0	917.93	1.33	286.93	16	3	2	21	N	2.44		.39	-3.33	3	65	.08	20	3	1	917.2789	ACID	C44H47N5O15S	CN(CCCN(CC(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccccc3)C(=O)c4cccc(OC(=O)C)c4OC(=O)C)C(=O)c5cccc(OC(=O)C)c5OC(=O)C
169091	CHEMBL105578		0	917.93	1.7	295.71	16	4	2	22	N	2.44		.71	-3.02	3	65	.05	20	4	1	917.2789	ACID	C44H47N5O15S	CC(=O)Oc1cccc(C(=O)NCCCCN(CC(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)c1OC(=O)C
169100	CHEMBL318330		0	949.89	4.15	314.62	19	3	2	21	N	2.44		-.18	-3.9	3	67	.08	23	3	1	949.2324	ACID	C43H43N5O18S	COC(=O)Oc1cccc(C(=O)N(CCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)C(C)C(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC
169140	CHEMBL217477		0	1065.97																		1065.2334		C49H43N7O19S	COC(=O)Oc1cccc2C(=O)N(CCC(=O)Nc3cc(NC(=O)CCN4C(=O)Oc5c(OC(=O)OC)cccc5C4=O)cc(c3)C(=O)NC(C(=O)NC6C7SC(C)(C)C(N7C6=O)C(=O)O)c8ccccc8)C(=O)Oc12
169498	CHEMBL322864		0	977.94	4.61	314.62	19	3	2	23	N	2.44		.52	-3.2	3	69	.07	23	3	1	977.2637	ACID	C45H47N5O18S	COC(=O)Oc1cccc(C(=O)N(CCCN2C(=O)Oc3c(OC(=O)OC)cccc3C2=O)C(C)CCC(=O)NC(C(=O)NC4C5SC(C)(C)C(N5C4=O)C(=O)O)c6ccccc6)c1OC(=O)OC
169533	CHEMBL384530		0	994.03	3.44	295.71	16	4	2	23	N	2.44		1.86	-1.86	4	71	.04	20	4	1	993.3102	ACID	C50H51N5O15S	CC(=O)Oc1cccc(C(=O)NCCCCN(Cc2ccccc2C(=O)NC(C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)O)c5ccccc5)C(=O)c6cccc(OC(=O)C)c6OC(=O)C)c1OC(=O)C
169534	CHEMBL214088		0	994.03	3.06	286.93	16	3	2	22	N	2.44		1.55	-2.18	4	71	.06	20	3	1	993.3102	ACID	C50H51N5O15S	CN(CCCN(Cc1ccccc1C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)c5cccc(OC(=O)C)c5OC(=O)C)C(=O)c6cccc(OC(=O)C)c6OC(=O)C
171627	CHEMBL102771		0	692.85	1.22	207.61	8	4	1	11	N	13.3		7.23	7.23	2	48	.2	12	4	1	692.2451	NEUTRAL	C34H40N6O6S2	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCNC(=O)[C@@H]4N5[C@H](SC4(C)C)[C@H](NC(=O)Cc6ccccc6)C5=O
171628	CHEMBL319892		0	724.89	1.45	225.63	10	5	1	14	N	13.6	5.87	7.28	7.27	2	50	.11	13	5	1	724.2713	NEUTRAL	C35H44N6O7S2	COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]2N[C@@H](C(=O)NCCNC(=O)[C@@H]3N4[C@H](SC3(C)C)C(NC(=O)Cc5ccccc5)C4=O)C(C)(C)S2
172881	CHEMBL105253	FR-182024	0	448.54	1.28	191.33	8	2	0	6	N	1.89		.84	-2.91	2	29	.62	8	2	0	448.0334	ACID	C18H16N4O4S3	Cc1nnc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)s1
173031	CHEMBL323354	Pivampicillin | Pivampicillin Pamoate | Pivampicillin Hydrochloride	0	463.55	1.78	153.33	8	2	0	9	N	12.16	6.81	3.88	3.8	1	32	.32	9	3	0	463.1777	NEUTRAL	C22H29N3O6S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O
173228	CHEMBL421414		0	455.53	2.02	136.26	7	2	0	8	N	12.17	6.81	3.96	3.88	2	32	.35	8	3	0	455.1515	NEUTRAL	C23H25N3O5S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOc4ccccc4
173264	CHEMBL322900		0	544.6	.77	189.86	9	2	1	7	N	12.18	6.81	3.88	3.8	2	37	.37	11	3	1	544.1086	NEUTRAL	C24H24N4O7S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5S4(=O)=O
173289	CHEMBL319185		0	460.5	-.38	164.41	8	2	0	7	N	12.17	6.81	2.56	2.48	1	32	.32	10	3	0	460.1417	NEUTRAL	C21H24N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CCC4=O
173306	CHEMBL105628		0	496.54	1.75	156.57	8	2	0	7	N	12.18	6.81	3.94	3.86	2	35	.43	10	3	0	496.1417	NEUTRAL	C24H24N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)Oc5ccccc45
173307	CHEMBL320816		0	540.63	1.95	164.41	8	2	1	7	N	12.18	6.81	3.73	3.65	1	38	.23	10	3	0	540.2043	NEUTRAL	C27H32N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CC(=C5CCCCC5)C4=O
173490	CHEMBL105853		0	474.53	.08	164.41	8	2	0	7	N	12.18	6.81	3.34	3.26	1	33	.32	10	3	0	474.1573	NEUTRAL	C22H26N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)CCCC4=O
174070	CHEMBL430895		0	508.55	1.07	164.41	8	2	1	7	N	12.18	6.81	3.84	3.76	2	36	.32	10	3	0	508.1417	NEUTRAL	C25H24N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5C4=O
174341	CHEMBL322048		0	513.37	5.89	49.77	3	1	2	7	N	9.72	.52	6.41	6.4	3	30	.32	4	1	1	513.0801	NEUTRAL	C25H24INO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccc(I)cc3)C2=O)c4ccc(O)cc4
174968	CHEMBL104632		0	693.46	3.2	156.99	9	5	1	9	N	2.78		2.6	-1.12	3	42	.17	10	5	0	693.0871	ACID	C30H29FINO9	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(I)cc2)c3ccc(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5
175038	CHEMBL321697		0	483.34	5.9	40.54	2	1	1	6	N	9.72		6.58	6.58	3	28	.35	3	1	1	483.0695	NEUTRAL	C24H22INO2	Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(I)cc4
175039	CHEMBL107053		0	517.33	5.01	60.77	3	2	2	6	N	9.72		4.91	4.9	3	30	.36	4	2	1	517.055	NEUTRAL	C24H21FINO3	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(I)cc4
175041	CHEMBL107134		0	517.33	5.01	60.77	3	2	2	6	N	9.72		5.1	5.09	3	30	.36	4	2	1	517.055	NEUTRAL	C24H21FINO3	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(I)cc2)c3ccc(O)cc3)c4ccc(F)cc4
175106	CHEMBL1138	Zetia | Ezetimibe | SCH-58235	4	409.43	4.63	60.77	3	2	0	6	N	9.72		3.96	3.96	3	30	.58	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
176807	CHEMBL322202		0	544.6	-1.46	157.45	7	3	1	3	N	12.74		-.8	-.8	1	39	.39	13	3	1	544.2645	NEUTRAL	C26H36N6O7	COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)C(C)NC(=O)[C@H]3[C@@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc1
177165	CHEMBL107809		0	599.58	3.06	145.99	9	4	1	10	N	12.57		3.25	3.25	3	43	.2	10	4	0	599.1967	NEUTRAL	C31H31F2NO9	COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@@H](O)[C@@H]1O
177243	CHEMBL108514		0	571.57	2.7	139.92	8	5	1	9	N	12.8		1.74	1.74	3	41	.25	9	5	0	571.2018	NEUTRAL	C30H31F2NO8	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@@H](O)[C@@H]1O
177244	CHEMBL325313		0	733.71	.96	219.06	13	8	3	12	N	12.67		1.18	1.18	3	52	.12	14	8	2	733.2546	NEUTRAL	C36H41F2NO13	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
177246	CHEMBL385853		0	1070																		1069.3391		C52H57F2NO21	CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@@H]6O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]6OC(=O)C
177301	CHEMBL323223		0	779.78	5.41	153.19	12	0	3	19	N			6.13	6.13	3	56	.09	13	0	2	779.2753	NEUTRAL	C41H43F2NO12	CC(=C)O[C@@H]1[C@@H](COC(=O)C)O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@H]1OC(=O)C
177302	CHEMBL108387		0	767.72	4.57	170.27	13	0	2	18	N			5.34	5.34	3	55	.13	14	0	1	767.2389	NEUTRAL	C39H39F2NO13	COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](OC(=O)C)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
177304	CHEMBL321017	ezetimibe-glucuronide	0	585.55	2.83	156.98	9	5	1	9	N	2.78		1.46	-2.25	3	42	.24	10	5	0	585.181	ACID	C30H29F2NO9	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5
177701	CHEMBL110869		0																					C47H46BF3N4O10	Cc1cc(C)n(B(F)F)c1\C=C/2\C=CC(=N2)CCC(=O)NCC#Cc3ccc(cc3)N4[C@@H]([C@@H](CC[C@H](O)c5ccc(F)cc5)C4=O)c6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)cc6
177989	CHEMBL541466		0	625.62	2.75	211	11	5	2	9	N	2.78		1.41	-2.28	4	44	.17	12	5	1	625.153	ACID	C30H28FN3O9S	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2cccc3nsnc23)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4)c6ccc(F)cc6
179310	CHEMBL108597		0	332.74	2.03	89.87	4	3	0	3	N	8.22		1.6	1.54	2	23	.59	6	3	0	332.0564	NEUTRAL	C16H13ClN2O4	Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179339	CHEMBL108773		0	351.18	2.93	69.64	3	2	0	3	N	8.22		2.35	2.28	2	23	.66	5	2	0	350.0225	NEUTRAL	C16H12Cl2N2O3	Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3ccccc3Cl
179342	CHEMBL107778		0	361.74	2.16	115.46	5	2	0	4	N	8.22		1.78	1.72	2	25	.38	8	2	0	361.0465	NEUTRAL	C16H12ClN3O5	Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-]
179364	CHEMBL320756		0	382.8	2.94	89.87	4	3	0	3	N	8.22		2.79	2.71	3	27	.48	6	3	0	382.072	NEUTRAL	C20H15ClN2O4	Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3c(O)ccc4ccccc34
179483	CHEMBL324662		0	362.76	2.01	99.1	5	3	0	4	N	8.22		1.23	1.16	2	25	.57	7	3	0	362.0669	NEUTRAL	C17H15ClN2O5	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179522	CHEMBL109453		0	406.82	2.22	97.33	6	2	0	6	N	8.22		1.34	1.28	2	28	.56	8	2	0	406.0932	NEUTRAL	C19H19ClN2O6	COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179523	CHEMBL320594		0	376.79	2.24	88.1	5	2	0	5	N	8.22		1.67	1.61	2	26	.62	7	2	0	376.0826	NEUTRAL	C18H17ClN2O5	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179524	CHEMBL109788		0	332.74	2.03	89.87	4	3	0	3	N	8.22		1.37	1.31	2	23	.59	6	3	0	332.0564	NEUTRAL	C16H13ClN2O4	Oc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179604	CHEMBL108765		0	443.53	5.44	55.84	4	0	1	10	N		.24	5.42	5.42	3	33	.31	5	0	1	443.2097	NEUTRAL	C28H29NO4	COC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
179630	CHEMBL324209		0	417.47	5.63	46.61	3	0	1	8	N			6.02	6.02	3	31	.35	4	0	1	417.174	NEUTRAL	C26H24FNO3	COC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
179633	CHEMBL421041		0	403.45	5.4	57.61	3	1	1	7	N	4.15		5.87	2.99	3	30	.54	4	1	1	403.1584	ACID	C25H22FNO3	OC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
179657	CHEMBL107930		0	431.5	5.66	46.61	3	0	1	9	N			5.66	5.66	3	32	.32	4	0	1	431.1897	NEUTRAL	C27H26FNO3	COC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
179794	CHEMBL110943		0	332.74	2.03	89.87	4	3	0	3	N	8.22		1.34	1.28	2	23	.59	6	3	0	332.0564	NEUTRAL	C16H13ClN2O4	Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
179801	CHEMBL111138		0	351.18	2.93	69.64	3	2	0	3	N	8.22		2.59	2.53	2	23	.66	5	2	0	350.0225	NEUTRAL	C16H12Cl2N2O3	Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3cccc(Cl)c3
179865	CHEMBL419747		0	346.77	2.25	78.87	4	2	0	4	N	8.22		2.08	2.01	2	24	.66	6	2	0	346.072	NEUTRAL	C17H15ClN2O4	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccccc3O
180219	CHEMBL109254		0	384.39	-1.3	171.85	9	3	0	6	N	2.98	13.39	-2.29	-4.79	0	27	.22	12	5	1	384.1757	ZWITTERION	C15H24N6O6	COC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
180225	CHEMBL322721		0	472.59	5.92	40.62	2	0	1	10	N			6.12	6.12	3	35	.34	4	0	1	472.2526	NEUTRAL	C30H33FN2O2	CCN(CC)C(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180228	CHEMBL1146	Cephamandole | Cefamandole | Compound 83405 | Cefamandole Sodium	0	462.5	.01	201.13	10	3	0	7	N	2.62	.67	-.04	-3.76	2	31	.37	11	3	1	462.078	ACID	C18H18N6O5S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O
180242	CHEMBL321622		0	426.47	-.37	171.86	9	3	0	7	N	2.96	13.39	-1.02	-3.52	0	30	.21	12	5	1	426.2227	ZWITTERION	C18H30N6O6	CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
180243	CHEMBL109888		0	430.48	1.53	162.03	6	4	0	9	N	2.32	13.39	.83	-1.67	2	30	.2	9	5	0	430.1311	ZWITTERION	C20H22N4O5S	NC(=N)NCCC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)O
180246	CHEMBL326480		0	410.47	-.4	162.62	8	3	0	6	N	2.95	13.39	-1.39	-3.89	0	29	.23	11	5	1	410.2278	ZWITTERION	C18H30N6O5	CC(C)(C)C(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
180247	CHEMBL109947		0	425.48	-1.04	165.86	8	3	0	7	N	2.95	13.39	-.63	-3.13	0	30	.2	12	5	1	425.2387	ZWITTERION	C18H31N7O5	CCN(CC)C(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
180290	CHEMBL422426	L-695256	0	469.49	1.34	106.55	5	1	0	5	N	3.85		-4.95	-4.35	3	35	.45	8	1	0	469.1638	ACID	C27H23N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4C(=O)c5cc(C[n+]6ccn(C)c6)ccc5c4c3
180306	CHEMBL322538		0	474.51	.61	169.36	7	4	0	10	N	2.97	13.39	-1.11	-3.61	1	34	.17	12	5	1	474.2227	ZWITTERION	C22H30N6O6	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)OCCc3ccccc3)C1=O)C(=O)O
180331	CHEMBL109998		0	455.54	5.87	55.84	4	0	1	10	N		.2	6.08	6.08	3	34	.22	5	0	1	455.2097	NEUTRAL	C29H29NO4	COC(=O)\C=C\c1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
180363	CHEMBL109714		0	245.3	.09	103.14	5	2	0	2	N	2.44		3.15	-.57	0	16	.67	5	2	0	245.0722	ACID	C10H15NO4S	C[C@@H](O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O
180522	CHEMBL110745		0	457.56	5.9	55.84	4	0	1	11	N		.3	5.93	5.93	3	34	.27	5	0	1	457.2253	NEUTRAL	C29H31NO4	COC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
180546	CHEMBL109701		0	487.59	6.04	65.07	5	0	1	11	N		.29	6.37	6.37	3	36	.24	6	0	1	487.2359	NEUTRAL	C30H33NO5	COC(=O)C(C)(C)Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
180550	CHEMBL322798		0	417.47	5.44	57.61	3	1	1	8	N	4.27		5.1	2.06	3	31	.5	4	1	1	417.174	ACID	C26H24FNO3	OC(=O)Cc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180567	CHEMBL108533		0	486.62	6.37	40.62	2	0	1	11	N			6.24	6.24	3	36	.3	4	0	1	486.2683	NEUTRAL	C31H35FN2O2	CCN(CC)C(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180570	CHEMBL107596		0	473.56	5.81	76.07	5	1	1	10	N	3.24	.3	5.42	1.82	3	35	.38	6	1	1	473.2202	ACID	C29H31NO5	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)(C)C(=O)O)cc4
180600	CHEMBL109919		0	431.5	5.89	57.61	3	1	1	9	N	4.64		4.86	2.14	3	32	.43	4	1	1	431.1897	ACID	C27H26FNO3	OC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180602	CHEMBL110200		0	445.53	6.12	46.61	3	0	1	10	N			6.17	6.17	3	33	.28	4	0	1	445.2053	NEUTRAL	C28H28FNO3	COC(=O)CCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180603	CHEMBL323058		0	431.5	5.58	46.61	3	0	1	8	N			6.75	6.75	2	32	.31	4	0	1	431.1897	NEUTRAL	C27H26FNO3	COC(=O)\C=C/1\CC=C(C=C1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
180604	CHEMBL109506		0	443.53	5.36	55.84	4	0	1	9	N		.6	6.5	6.5	2	33	.3	5	0	1	443.2097	NEUTRAL	C28H29NO4	COC(=O)\C=C/1\CC=C(C=C1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
180653	CHEMBL443539		0	324.36	.26	164.82	5	4	0	7	N	2.66	13.39	-.84	-3.34	1	22	.19	8	5	0	324.0892	ZWITTERION	C13H16N4O4S	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2cccs2)C1=O)C(=O)O
180654	CHEMBL320529		0	347.37	.22	148.61	5	5	0	8	N	2.74	13.39	-1.24	-3.74	1	25	.2	9	6	1	347.1594	ZWITTERION	C16H21N5O4	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NCc2ccccc2)C1=O)C(=O)O
180655	CHEMBL320744		0	333.34	.21	148.61	5	5	0	7	N	2.86	13.39	-1.43	-3.93	1	24	.21	9	6	1	333.1437	ZWITTERION	C15H19N5O4	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)Nc2ccccc2)C1=O)C(=O)O
180697	CHEMBL447534		0	541.64	1.01	164.23	7	3	1	10	N	2.97	14.2	-.48	-2.99	1	39	.17	12	4	1	541.3013	ZWITTERION	C27H39N7O5	NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccn4)C2=O)C(=O)O)C1
180710	CHEMBL109504		0	546.7	2.83	151.34	6	3	1	10	N	2.97	14.2	2.01	-.5	0	39	.17	11	4	1	546.353	ZWITTERION	C28H46N6O5	NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCC4CCCCC4)C2=O)C(=O)O)C1
180711	CHEMBL111630		0	544.6	.97	169.8	8	3	1	10	N	2.98	14.2	.08	-2.42	1	39	.17	13	4	1	544.2645	ZWITTERION	C26H36N6O7	NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)OCCCOc4ccccc4)C2=O)C(=O)O)C1
180762	CHEMBL113591		0	555.67	1.65	154.57	6	3	1	9	N	2.97	14.2	1.56	-.94	1	40	.18	12	4	1	555.3169	ZWITTERION	C28H41N7O5	CN(CCCCc1ccccc1)C(=O)N2CCN(CC2)C(=O)N3[C@@H]([C@@H](CC4CCCN(C4)C(=N)N)C3=O)C(=O)O
180778	CHEMBL109733		0	480.56	.78	160.57	7	3	0	8	N	2.97	14.13	-.55	-3.05	0	34	.26	12	4	1	480.2696	ZWITTERION	C22H36N6O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CN(C3)C(=N)N)C2=O)C(=O)O)C(C)C
180794	CHEMBL326209		0	500.59	1.58	160.13	6	4	1	12	N	2.96	13.39	.02	-2.49	1	36	.15	11	5	1	500.2747	ZWITTERION	C25H36N6O5	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)CCCCCc3ccccc3)C1=O)C(=O)O
180800	CHEMBL324621		0	508.61	1.68	160.57	7	3	1	8	N	2.98	14.2	.45	-2.05	0	36	.26	12	4	1	508.3009	ZWITTERION	C24H40N6O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCCN(C3)C(=N)N)C2=O)C(=O)O)C(C)C
180803	CHEMBL111173		0	541.64	1.44	163.37	6	4	1	9	N	2.97	14.2	.55	-1.95	1	39	.16	12	5	1	541.3013	ZWITTERION	C27H39N7O5	NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)NCCCCc4ccccc4)C2=O)C(=O)O)C1
180851	CHEMBL440515		0	540.65	2.15	151.34	6	3	1	10	N	2.97	14.2	1.03	-1.47	1	39	.18	11	4	1	540.306	ZWITTERION	C28H40N6O5	NC(=N)N1CCCC(C[C@@H]2[C@H](N(C(=O)N3CCN(CC3)C(=O)CCCCCc4ccccc4)C2=O)C(=O)O)C1
180862	CHEMBL109882		0	424.49	-.36	162.62	8	3	0	7	N	2.95	13.39	-.88	-3.38	0	30	.22	11	5	1	424.2434	ZWITTERION	C19H32N6O5	CC(C)(C)CC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)O
180886	CHEMBL107493		0	493.6	.34	154.87	8	2	0	7	N		13.39	-.68	-2.68	0	35	.22	12	4	1	493.3013	BASE	C23H39N7O5	CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)N3CCCCC3
180921	CHEMBL110061		0	439.51	-.79	163.66	8	3	0	7	N		13.39	-1.34	-3.34	0	31	.2	12	5	1	439.2543	BASE	C19H33N7O5	CNC(=O)[C@@H]1[C@@H](CCCN=C(N)N)C(=O)N1C(=O)N2CCN(CC2)C(=O)OC(C)(C)C
180953	CHEMBL322526		0	425.48	-.99	177.65	8	3	0	7	N		13.39	-1.69	-3.69	0	30	.2	12	6	2	425.2387	BASE	C18H31N7O5	CC(C)(C)OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CCCN=C(N)N)C2=O)C(=O)N
181054	CHEMBL325758		0	201.24	.35	82.91	4	1	0	1	N	2.44		3.22	-.5	0	13	.62	4	1	0	201.046	ACID	C8H11NO3S	CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
181055	CHEMBL326872		0	245.3	.09	103.14	5	2	0	2	N	2.44		3.15	-.57	0	16	.67	5	2	0	245.0722	ACID	C10H15NO4S	C[C@@H](O)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O
181145	CHEMBL432835		0	494.58	1.23	160.57	7	3	0	8	N	2.98	14.13	-.08	-2.58	0	35	.26	12	4	1	494.2853	ZWITTERION	C23H38N6O6	CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](CC3CCN(C3)C(=N)N)C2=O)C(=O)O)C(C)C
181434	CHEMBL111270		0	318.33	.3	136.58	5	4	0	7	N	2.88	13.39	-.93	-3.43	1	23	.19	8	5	0	318.1328	ZWITTERION	C15H18N4O4	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccccc2)C1=O)C(=O)O
181435	CHEMBL111250		0	394.42	1.82	136.58	5	4	0	8	N	2.81	13.39	1	-1.5	2	29	.18	8	5	0	394.1641	ZWITTERION	C21H22N4O4	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)c2ccc(cc2)c3ccccc3)C1=O)C(=O)O
181481	CHEMBL111141		0	339.39	.49	148.61	5	5	0	7	N	2.83	13.39	-.91	-3.41	0	24	.2	9	6	1	339.1907	ZWITTERION	C15H25N5O4	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)NC2CCCCC2)C1=O)C(=O)O
181495	CHEMBL109602		0	466.51	-.57	185.58	7	4	0	8	N	2.96	13.39	-1.23	-3.73	1	32	.17	12	5	1	466.1635	ZWITTERION	C19H26N6O6S	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)S(=O)(=O)c3ccccc3)C1=O)C(=O)O
181521	CHEMBL111548		0	430.46	-.28	160.13	6	4	0	7	N	2.97	13.39	-2.07	-4.57	1	31	.2	11	5	1	430.1965	ZWITTERION	C20H26N6O5	NC(=N)NCCC[C@@H]1[C@H](N(C(=O)N2CCN(CC2)C(=O)c3ccccc3)C1=O)C(=O)O
184671	CHEMBL324559		0	377.46	.73	127.03	6	2	0	6	N	12.83	4.93	3.91	3.91	1	26	.56	7	3	0	377.1409	NEUTRAL	C18H23N3O4S	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](N)C3=O
185169	CHEMBL445369		0	549.61	2.45	134.26	7	3	1	13	N	13.3		4.34	4.34	2	40	.26	10	3	0	549.2475	NEUTRAL	C30H35N3O7	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@@H](CC3=O)O/C/2=C\CO)C(=O)OCc4ccccc4
185170	CHEMBL324592		0	360.36	.09	105.17	6	2	0	7	N	13.34		1	1	1	26	.53	8	2	0	360.1321	NEUTRAL	C18H20N2O6	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2N3[C@@H](CC3=O)O/C/2=C\CO
189114	CHEMBL116041		0	475.49	1.74	130.25	6	2	0	8	N	10.76		2.53	2.53	2	33	.56	9	2	0	475.1213	NEUTRAL	C22H22FN3O6S	Fc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)N[C@H]3[C@H]4N(CCS4(=O)=O)C3=O)c1
189116	CHEMBL115822		0	471.53	1.6	130.25	6	2	0	8	N	11.04		2.83	2.83	2	33	.56	9	2	0	471.1464	NEUTRAL	C23H25N3O6S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3N(CCCS3(=O)=O)C2=O)OCc4ccccc4
189128	CHEMBL113706		0	463.53	1.2	158.49	6	2	0	8	N	10.76		2.36	2.36	2	31	.56	9	2	0	463.0872	NEUTRAL	C20H21N3O6S2	O=C(N[C@@H](Cc1cccs1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4
189143	CHEMBL323638		0	507.56	2.44	130.25	6	2	1	8	N	10.81		3.71	3.7	3	36	.45	9	2	0	507.1464	NEUTRAL	C26H25N3O6S	O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]3[C@H]4N(CCS4(=O)=O)C3=O)OCc5ccccc5
189578	CHEMBL115734		0	409.44	1.81	96.97	5	2	0	8	N	11.04		3.48	3.48	2	30	.65	8	2	0	409.1638	NEUTRAL	C22H23N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3OCCN3C2=O)OCc4ccccc4
189588	CHEMBL326093		0	457.5	1.54	130.25	6	2	0	8	N	11.02		2.52	2.52	2	32	.58	9	2	0	457.1308	NEUTRAL	C22H23N3O6S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4
129450	CHEMBL79657		0	483.52	1.03	179.33	8	3	0	6	N	8.5	2.16	-3.02	-2.46	2	34	.24	11	4	1	483.1451	NEUTRAL	C22H23N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)[n+]3cccc4CCCc34)\c5csc(N)n5
129466	CHEMBL81062		0	394.42	1.21	106.94	5	3	0	5	N	4.38		-1.35	-4.27	2	29	.66	7	3	0	394.1529	ACID	C22H22N2O5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc4ccccc4c3
129467	CHEMBL310002		0	385.41	1.59	104.14	6	2	0	5	N	4.35		-1.86	-4.81	1	28	.75	7	2	0	385.1525	ACID	C21H23NO6	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)CCCc34
129506	CHEMBL312237		0	470.5	-.4	182.16	8	2	0	6	N	8.5	2.16	-3.05	-2.48	2	33	.25	11	3	1	470.1372	NEUTRAL	C21H22N6O5S	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccc(C)c(C)c3)\c4csc(N)n4
129681	CHEMBL83503		0	506.51	-1.13	230.86	11	3	2	7	N	3.4	1.71	-2.06	-5.68	2	34	.23	13	4	1	506.0678	ACID	C19H18N6O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3cccnc3)/c4csc(N)n4
129712	CHEMBL311319		0	469.49	-1.07	217.96	10	3	0	7	N	3.57	1.71	-2.35	-5.87	1	31	.25	12	4	1	469.0726	ACID	C17H19N5O7S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)C3CC3)/c4csc(N)n4
129714	CHEMBL79779		0	524.53	-1.1	243.99	11	3	2	7	N	3.4	1.71	-1.79	-5.39	2	35	.22	14	4	1	524.0784	ACID	C19H20N6O8S2	CO\N=C(\C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)S(=O)(=O)c3c(C)onc3C)/c4csc(N)n4
129906	CHEMBL310799		0	369.43	2.15	103.14	5	2	0	4	N	4.25		.68	-2.34	2	26	.8	5	2	0	369.1035	ACID	C20H19NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ccc4ccccc4c3
129930	CHEMBL310058		0	465.52	3	132.38	6	2	0	6	N	4.34		-1.79	-4.74	2	33	.5	7	2	0	465.1246	ACID	C25H23NO6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)\C(=C\c5cccs5)\Cc34
129946	CHEMBL81620		0	383.46	2.15	103.14	5	2	0	5	N	4.3		.89	-2.09	2	27	.77	5	2	0	383.1191	ACID	C21H21NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3ccc4ccccc4c3
129991	CHEMBL81162		0	367.4	1.98	87.07	5	2	0	5	N	4.35		-.38	-3.32	2	27	.79	6	2	0	367.142	ACID	C21H21NO5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4ccccc4c3
129992	CHEMBL79476		0	397.49	2.48	103.14	5	2	0	6	N	4.32		1.34	-1.63	2	28	.73	5	2	0	397.1348	ACID	C22H23NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCCc3ccc4ccccc4c3
130015	CHEMBL79270		0	466.53	2.54	132.08	6	2	0	7	N	4.33	.68	-4.44	-3.84	3	33	.41	8	2	0	466.1437	ACID	C24H24N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4nc(C[n+]5ccccc5)sc4c3
130057	CHEMBL78590		0	403.45	1.29	129.44	7	2	0	5	N	4.35		-.71	-3.64	1	28	.56	7	2	0	403.109	ACID	C20H21NO6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4C(=O)CCOc4c3
130085	CHEMBL81178		0	404.5	1.98	144.27	6	2	0	5	N	4.35	1.44	-.78	-3.72	2	27	.58	6	2	0	404.0864	ACID	C19H20N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4nc(C)sc4c3
130094	CHEMBL310628		0	357.4	2.13	87.07	5	2	0	5	N	4.36		-.58	-3.51	1	26	.79	6	2	0	357.1576	ACID	C20H23NO5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4CCCc4c3
130143	CHEMBL79391		0	410.42	.98	130.16	6	3	0	6	N	4.35		-1.8	-4.74	2	30	.61	8	4	0	410.1478	ACID	C22H22N2O6	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4cc(ccc4c3)C(=O)N
130159	CHEMBL309861		0	387.45	1.7	120.21	6	2	0	5	N	4.36		-1.07	-4	1	27	.59	6	2	0	387.114	ACID	C20H21NO5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4C(=O)CCc4c3
130160	CHEMBL82314		0	384.45	2.36	116.03	6	2	0	5	N	4.37	2.85	-.36	-3.28	2	27	.6	6	2	0	384.1144	ACID	C20H20N2O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4ccccc4n3
130178	CHEMBL84447		0	402.46	.83	123.45	6	2	0	5	N	4.36		-2.66	-5.58	1	28	.56	7	2	0	402.1249	ACID	C20H22N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4N(C)C(=O)Cc4c3
130301	CHEMBL81693		0	383.46	2.54	103.14	5	2	0	5	N	4.37		.36	-2.57	2	27	.61	5	2	0	383.1191	ACID	C21H21NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CSc3ccc4ccccc4c3
130341	CHEMBL81827		0	440.51	1.43	132.24	6	3	0	7	N	4.3		.15	-2.83	2	31	.44	7	3	0	440.1406	ACID	C23H24N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCCNC(=O)c3ccc4ccccc4c3
130406	CHEMBL81674		0	385.37	.63	113.37	7	2	0	5	N	4.35		-2.06	-5	1	28	.72	8	2	0	385.1162	ACID	C20H19NO7	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4OC=CC(=O)c4c3
130775	CHEMBL312199		0	371.38	1.14	104.14	6	2	0	5	N	4.35		-2.04	-4.98	1	27	.75	7	2	0	371.1369	ACID	C20H21NO6	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3cccc4C(=O)CCc34
130816	CHEMBL311096		0	394.44	2.03	126.93	6	2	0	4	N	4.19		.27	-2.8	2	28	.76	6	2	0	394.0987	ACID	C21H18N2O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ccc(C#N)c4ccccc34
130818	CHEMBL83534		0	369.43	2.15	103.14	5	2	0	4	N	4.25		.68	-2.34	2	26	.8	5	2	0	369.1035	ACID	C20H19NO4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3cccc4ccccc34
130829	CHEMBL83365		0	462.52	3	95.88	5	2	0	7	N	4.36		-3.97	-3.37	3	34	.42	8	2	0	462.2029	ACID	C26H28N3O5	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4cc(Cn5cc[n+](C)c5)ccc4c3
130846	CHEMBL79590		0	442.46	-2.37	116.61	8	2	0	7	N	4.35	7.73	-2.66	-5.26	1	32	.45	9	2	0	442.174	ACID	C23H26N2O7	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)COc3ccc4OC=C(CN(C)C)C(=O)c4c3
133675	CHEMBL421718		0	479.5	1.24	141.72	9	0	0	10	N			-.45	-.45	1	33	.36	10	0	0	479.125	NEUTRAL	C22H25NO9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)Cc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
133679	CHEMBL84159		0	451.49	1.16	124.66	8	0	0	9	N			.69	.69	1	31	.41	9	0	0	451.1301	NEUTRAL	C21H25NO8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OCc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
133710	CHEMBL406129		0	465.47	1.21	141.72	9	0	0	9	N			.64	.64	1	32	.39	10	0	0	465.1094	NEUTRAL	C21H23NO9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)c3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
133774	CHEMBL84061		0	328.38	-.11	124.22	7	1	0	6	N		4.89	1.08	1.08	0	22	.53	7	2	0	328.1093	NEUTRAL	C14H20N2O5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OC(C)(C)C
133821	CHEMBL85914		0	371.41	.56	124.51	8	0	0	8	N			1.61	1.61	0	25	.45	8	0	0	371.1039	NEUTRAL	C16H21NO7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)C)C2=O)C(=O)OC(C)(C)C
133824	CHEMBL314258		0	329.37	.18	118.44	7	1	0	6	N	11.74		1.43	1.43	0	22	.55	7	1	0	329.0933	NEUTRAL	C14H19NO6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](O)C2=O)C(=O)OC(C)(C)C
133929	CHEMBL314873		0	418.42	-.46	153.76	9	1	0	8	N	11.82		-.94	-.94	0	28	.41	11	1	1	418.1046	NEUTRAL	C16H22N2O9S	CNC(=O)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
133938	CHEMBL309197		0	437.46	1.34	124.66	8	0	0	8	N			.26	.26	1	30	.44	9	0	0	437.1144	NEUTRAL	C20H23NO8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](Oc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
133960	CHEMBL84442		0	403.45	.3	124.66	8	0	0	8	N			-.09	-.09	0	27	.42	9	0	0	403.1301	NEUTRAL	C17H25NO8S	CC(C)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
133996	CHEMBL86149		0	405.46	2.35	107.44	7	0	0	8	N			3	3	1	28	.48	7	0	0	405.1246	NEUTRAL	C20H23NO6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](Oc3ccccc3)C2=O)C(=O)OC(C)(C)C
134063	CHEMBL309699		0	463.5	2.06	133.73	9	0	0	11	N			3.17	3.17	1	32	.36	9	0	0	463.1301	NEUTRAL	C22H25NO8S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)COc3ccccc3)C2=O)C(=O)OC(C)(C)C
134096	CHEMBL83814		0	417.43	.21	141.72	9	0	0	9	N			-.63	-.63	0	28	.38	10	0	0	417.1094	NEUTRAL	C17H23NO9S	CCC(=O)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134197	CHEMBL84203		0	386.42	.56	136.54	8	1	0	8	N	9.93		1.14	1.14	0	26	.47	9	1	0	386.1148	NEUTRAL	C16H22N2O7S	COC(=O)N[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134198	CHEMBL315980		0	356.39	-.17	127.31	7	1	0	7	N	13.64		-.27	-.27	0	24	.38	8	1	0	356.1042	NEUTRAL	C15H20N2O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](NC=O)C2=O)C(=O)OC(C)(C)C
134205	CHEMBL85874		0	357.38	.48	124.51	8	0	0	8	N			1.4	1.4	0	24	.35	8	0	0	357.0882	NEUTRAL	C15H19NO7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC=O)C2=O)C(=O)OC(C)(C)C
134207	CHEMBL84839		0	361.37	-.63	124.66	8	0	0	7	N			-1.37	-1.37	0	24	.43	9	0	0	361.0831	NEUTRAL	C14H19NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)C
134215	CHEMBL316440		0	290.36	-2.93	154.45	7	3	0	5	N	3.83	8.95	-1.55	-4.06	0	18	.46	6	4	0	290.0395	ZWITTERION	C10H14N2O4S2	CC(O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)SCCN
134231	CHEMBL312876		0	399.5	2.36	107.44	7	0	0	10	N			3.68	3.68	0	27	.41	7	0	0	399.1716	NEUTRAL	C19H29NO6S	CCC(CC)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134233	CHEMBL420595		0	357.42	.94	107.44	7	0	0	8	N			2.3	2.3	0	24	.47	7	0	0	357.1246	NEUTRAL	C16H23NO6S	CCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134249	CHEMBL83679		0	468.53	-.66	248.05	11	3	1	7	N	2.62	3.73	.12	-3.59	2	30	.34	12	4	1	468.0457	ACID	C15H16N8O4S3	Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O
134266	CHEMBL312388		0	452.54	1.56	155.54	7	1	0	9	N	13.01		2.13	2.13	1	30	.44	8	1	0	452.1076	NEUTRAL	C20H24N2O6S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(C)(C)C
134269	CHEMBL312377		0	355.45	2.21	98.21	6	0	0	8	N			2.93	2.93	0	24	.49	6	0	0	355.1453	NEUTRAL	C17H25NO5S	CCC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134303	CHEMBL311410		0	369.48	2.66	98.21	6	0	0	9	N			3.44	3.44	0	25	.46	6	0	0	369.161	NEUTRAL	C18H27NO5S	CCCC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134346	CHEMBL310574		0	417.47	.82	124.66	8	0	0	9	N			.42	.42	0	28	.4	9	0	0	417.1457	NEUTRAL	C18H27NO8S	CCC(C)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134381	CHEMBL83687		0	389.42	-.08	124.66	8	0	0	8	N			-.45	-.45	0	26	.42	9	0	0	389.1144	NEUTRAL	C16H23NO8S	CCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134399	CHEMBL84164		0	484.54	.55	172.77	8	1	0	9	N	12.42		-.62	-.62	1	32	.39	10	1	0	484.0974	NEUTRAL	C20H24N2O8S2	CC(=O)OCC1=C(N2[C@@H]([C@@H](NC(=O)Cc3cccs3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134411	CHEMBL84768		0	403.4	-.46	141.72	9	0	0	8	N			-1.14	-1.14	0	27	.39	10	0	0	403.0937	NEUTRAL	C16H21NO9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)C)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134413	CHEMBL81902		0	375.39	-.43	124.66	8	0	0	7	N			-.96	-.96	0	25	.43	9	0	0	375.0988	NEUTRAL	C15H21NO8S	CO[C@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134414	CHEMBL82320		0	465.52	1.48	124.66	8	0	0	10	N			.2	.2	1	32	.38	9	0	0	465.1457	NEUTRAL	C22H27NO8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OCCc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134420	CHEMBL420409		0	417.47	.9	124.66	8	0	0	10	N			.57	.57	0	28	.29	9	0	0	417.1457	NEUTRAL	C18H27NO8S	CCCCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134451	CHEMBL310215		0	363.36	.1	115.43	7	0	0	6	N			-1.05	-1.05	0	24	.49	8	0	0	363.0788	NEUTRAL	C14H18FNO7S	CC(=O)OCC1=C(N2[C@@H]([C@@H](F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134465	CHEMBL82109		0	341.42	1.75	98.21	6	0	0	7	N			2.43	2.43	0	23	.52	6	0	0	341.1297	NEUTRAL	C16H23NO5S	CC[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134467	CHEMBL82973		0	433.47	2.22	124.51	8	0	0	9	N			3.48	3.48	1	30	.43	8	0	0	433.1195	NEUTRAL	C21H23NO7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)c3ccccc3)C2=O)C(=O)OC(C)(C)C
134487	CHEMBL314279		0	484.54	.55	172.77	8	1	0	9	N	12.42		-.62	-.62	1	32	.39	10	1	0	484.0974	NEUTRAL	C20H24N2O8S2	CC(=O)OCC1=C(N2[C@@H]([C@H](NC(=O)Cc3cccs3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134488	CHEMBL85275		0	331.36	1.12	98.21	6	0	0	6	N			1.7	1.7	0	22	.53	6	0	0	331.089	NEUTRAL	C14H18FNO5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](F)C2=O)C(=O)OC(C)(C)C
134496	CHEMBL86168		0	447.5	2.26	124.51	8	0	0	10	N			2.3	2.3	1	31	.4	8	0	0	447.1352	NEUTRAL	C22H25NO7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OC(=O)Cc3ccccc3)C2=O)C(=O)OC(C)(C)C
134509	CHEMBL315737		0	456.39	-.02	144.53	8	1	0	8	N	8.11		-.33	-.41	0	30	.4	10	1	0	456.0814	NEUTRAL	C16H19F3N2O8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134510	CHEMBL313299		0	388.39	-1.18	144.53	8	1	0	7	N	13.06		-3.02	-3.02	0	26	.33	10	1	0	388.094	NEUTRAL	C15H20N2O8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](NC=O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134528	CHEMBL420960		0	371.45	1.32	107.44	7	0	0	8	N			2.66	2.66	0	25	.47	7	0	0	371.1403	NEUTRAL	C17H25NO6S	CC(C)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134529	CHEMBL82774		0	456.39	-.02	144.53	8	1	0	8	N	8.11		-.33	-.41	0	30	.4	10	1	0	456.0814	NEUTRAL	C16H19F3N2O8S	CC(=O)OCC1=C(N2[C@@H]([C@H](NC(=O)C(F)(F)F)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134530	CHEMBL309389		0	345.37	-.18	115.43	7	0	0	6	N			-1.42	-1.42	0	23	.48	8	0	0	345.0882	NEUTRAL	C14H19NO7S	CC(=O)OCC1=C(N2[C@@H](CC2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134543	CHEMBL82588		0	418.42	-.46	153.76	9	1	0	8	N	9.35		-1.61	-1.61	0	28	.41	11	1	1	418.1046	NEUTRAL	C16H22N2O9S	COC(=O)N[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134589	CHEMBL85352		0	401.47	1.65	115.43	7	0	0	9	N			.64	.64	0	27	.43	8	0	0	401.1508	NEUTRAL	C18H27NO7S	CCCC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134590	CHEMBL315626		0	385.43	1.23	124.51	8	0	0	9	N			2.12	2.12	0	26	.43	8	0	0	385.1195	NEUTRAL	C17H23NO7S	CCC(=O)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134591	CHEMBL313537		0	373.42	.74	115.43	7	0	0	7	N			-.38	-.38	0	25	.48	8	0	0	373.1195	NEUTRAL	C16H23NO7S	CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134613	CHEMBL314476		0	379.81	.37	115.43	7	0	0	6	N			-.75	-.75	0	24	.37	8	0	0	379.0493	NEUTRAL	C14H18ClNO7S	CC(=O)OCC1=C(N2[C@@H]([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134614	CHEMBL85843		0	347.81	1.39	98.21	6	0	0	6	N			2	2	0	22	.41	6	0	0	347.0594	NEUTRAL	C14H18ClNO5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](Cl)C2=O)C(=O)OC(C)(C)C
134625	CHEMBL313754		0	389.38	-.54	141.72	9	0	0	8	N			-1.35	-1.35	0	26	.3	10	0	0	389.0781	NEUTRAL	C15H19NO9S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OC=O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134631	CHEMBL86105		0	276.33	-3.31	154.45	7	3	0	5	N	3.78	8.95	-1.9	-4.41	0	17	.44	6	4	0	276.0238	ZWITTERION	C9H12N2O4S2	NCCSC1=C(N2C(S1)[C@@H](CO)C2=O)C(=O)O
134639	CHEMBL82644		0	490.45	-.72	222.36	12	4	1	8	N	3.29	.67	-3.25	-8	2	34	.2	14	4	1	490.0907	ACID	C19H18N6O8S	Cn1nnnc1SCC2=C(N3C(OC2)[C@H](NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O
134648	CHEMBL310781		0	387.45	1.19	115.43	7	0	0	8	N			.13	.13	0	26	.45	8	0	0	387.1352	NEUTRAL	C17H25NO7S	CCC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134670	CHEMBL84421		0	446.44	-.33	185.06	10	3	0	7	N	3.45	.67	-3.16	-6.7	2	31	.38	12	3	1	446.1009	ACID	C18H18N6O6S	Cn1nnnc1SCC2=C(N3C(OC2)[C@H](NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O
134674	CHEMBL83046		0	343.4	.59	107.44	7	0	0	7	N			1.79	1.79	0	23	.49	7	0	0	343.109	NEUTRAL	C15H21NO6S	CO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134676	CHEMBL83700		0	371.45	1.46	107.44	7	0	0	9	N			2.81	2.81	0	25	.45	7	0	0	371.1403	NEUTRAL	C17H25NO6S	CCCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134684	CHEMBL85328		0	386.42	.56	136.54	8	1	0	8	N	12.01		1.81	1.81	0	26	.47	9	1	0	386.1148	NEUTRAL	C16H22N2O7S	CNC(=O)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134685	CHEMBL84724		0	375.39	-.43	124.66	8	0	0	7	N			-.96	-.96	0	25	.43	9	0	0	375.0988	NEUTRAL	C15H21NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134686	CHEMBL84782		0	385.48	1.84	107.44	7	0	0	9	N			3.17	3.17	0	26	.44	7	0	0	385.1559	NEUTRAL	C18H27NO6S	CCC(C)O[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134695	CHEMBL316157	40602 | Loridine | Cephaloridine | Cefaloridine | Kefloridin	0	415.49	.35	146.96	5	1	0	6	N	2.44		-2.1	-1.5	2	28	.53	7	1	0	415.066	ACID	C19H17N3O4S2	[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13
134707	CHEMBL85213		0	385.48	1.92	107.44	7	0	0	10	N			3.32	3.32	0	26	.32	7	0	0	385.1559	NEUTRAL	C18H27NO6S	CCCCO[C@@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)(C)C)COC(=O)C
134719	CHEMBL311340		0	403.45	.45	124.66	8	0	0	9	N			.06	.06	0	27	.4	9	0	0	403.1301	NEUTRAL	C17H25NO8S	CCCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
134765	CHEMBL84080		0	334.39	1.12	112.01	5	2	0	4	N	2.45		1.92	-1.81	1	23	.8	6	2	0	334.0987	ACID	C16H18N2O4S	CC1(C)SC2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
134806	CHEMBL313557		0	290.36	-2.93	154.45	7	3	0	5	N	3.83	8.95	-1.55	-4.06	0	18	.46	6	4	0	290.0395	ZWITTERION	C10H14N2O4S2	CC(O)[C@H]1C2SC(=C(N2C1=O)C(=O)O)SCCN
134811	CHEMBL312728		0	506.51	.02	238.43	12	4	2	8	N	2.62	.67	-.46	-5.21	2	34	.21	13	4	1	506.0678	ACID	C19H18N6O7S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O
134827	CHEMBL84799		0	314.36	-1.59	132.24	6	3	0	6	N	4.3		-3.26	-6.24	0	21	.4	7	3	0	314.0936	ACID	C13H18N2O5S	CC(O)[C@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
134889	CHEMBL312009		0	361.37	-.84	135.66	8	1	0	6	N	10.87		-1.32	-1.32	0	24	.48	9	1	0	361.0831	NEUTRAL	C14H19NO8S	CC(=O)OCC1=C(N2[C@@H]([C@@H](O)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
134916	CHEMBL312438		0	376.34	-2.52	164.76	9	2	0	7	N	3.78		-3.71	-7.27	0	25	.36	11	2	1	376.0577	ACID	C13H16N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCC(=O)O
134918	CHEMBL86180		0	418.42	-1.85	144.97	9	0	0	9	N			-3.29	-3.29	0	28	.31	11	0	1	418.1046	NEUTRAL	C16H22N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CCC(=O)OC
134948	CHEMBL84980		0	388.39	-2.11	127.9	8	0	0	5	N			-3.87	-3.87	0	26	.39	10	0	0	388.094	NEUTRAL	C15H20N2O8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCOCC3
134950	CHEMBL432765		0	446.47	-1.16	144.97	9	0	0	9	N			-2.07	-2.07	0	30	.32	11	0	1	446.1359	NEUTRAL	C18H26N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C
134959	CHEMBL431591		0	373.42	-.17	118.41	7	0	0	8	N			-2.13	-2.13	0	25	.43	8	0	0	373.1195	NEUTRAL	C16H23NO7S	CCO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C
134998	CHEMBL315423		0	431.5	1.35	124.66	8	0	0	10	N			.93	.93	0	29	.38	9	0	0	431.1614	NEUTRAL	C19H29NO8S	CCC(CC)O[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
135000	CHEMBL85092		0	289.28	.57	76.06	5	1	0	5	N	13.43		1.04	1.04	1	21	.63	6	1	0	289.095	NEUTRAL	C15H15NO5	OC\C=C\1/O[C@@H]2CC(=O)N2[C@H]1C(=O)OCc3ccccc3
135033	CHEMBL85115		0	483.56	2.23	149.95	9	0	0	9	N			2.83	2.83	1	32	.29	9	0	0	483.1022	NEUTRAL	C21H25NO8S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OS(=O)(=O)c3ccc(C)cc3)C2=O)C(=O)OC(C)(C)C
135106	CHEMBL314365		0	433.52	2.49	107.44	7	0	0	10	N			2.95	2.95	1	30	.41	7	0	0	433.1559	NEUTRAL	C22H27NO6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OCCc3ccccc3)C2=O)C(=O)OC(C)(C)C
135109	CHEMBL83931		0	419.49	2.17	107.44	7	0	0	9	N			3.54	3.54	1	29	.45	7	0	0	419.1403	NEUTRAL	C21H25NO6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](OCc3ccccc3)C2=O)C(=O)OC(C)(C)C
135177	CHEMBL83564		0	467.45	.08	150.95	10	0	0	10	N			-.93	-.93	1	32	.34	11	0	1	467.0886	NEUTRAL	C20H21NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3cccc(c3)C(=O)OC
135178	CHEMBL83565		0	409.41	.23	124.66	8	0	0	8	N			-.98	-.98	1	28	.44	9	0	0	409.0831	NEUTRAL	C18H19NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccccc3
135193	CHEMBL82775		0	495.5	1.04	150.95	10	0	0	11	N			.42	.42	1	34	.32	11	0	1	495.1199	NEUTRAL	C22H25NO10S	CC(=O)OCC1=C(N2[C@@H]([C@@H](OC(=O)COc3ccccc3)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
135210	CHEMBL314721		0	319.29	-1.58	135.66	8	1	0	5	N	2.88		-2.49	-6.17	0	21	.47	9	1	0	319.0362	ACID	C11H13NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)O
135267	CHEMBL84001		0	380.42	1.06	130.47	7	2	0	5	N	2.44		1.02	-2.71	1	26	.73	8	2	0	380.1042	ACID	C17H20N2O6S	COc1cccc(OC)c1C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O
135282	CHEMBL86037		0	346.36	-1.8	118.67	7	0	0	5	N			-3.32	-3.32	0	23	.43	9	0	0	346.0835	NEUTRAL	C13H18N2O7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)C
135283	CHEMBL315201		0	404.39	-2.09	144.96	9	0	0	8	N			-3.34	-3.34	0	27	.33	11	0	1	404.089	NEUTRAL	C15H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)OC
135315	CHEMBL446408		0	349.4	-2.28	138.03	6	3	0	4	N	3.12	7.37	.48	-2.52	0	24	.39	7	4	0	349.1096	ACID	C16H19N3O4S	CC1=C(N2C(SC1)[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O
135316	CHEMBL83881		0	320.36	1.09	112.01	5	2	0	3	N	2.45		.88	-2.85	1	22	.81	6	2	0	320.0831	ACID	C15H16N2O4S	CC1(C)SC2[C@H](NC(=O)c3ccccc3)C(=O)N2C1C(=O)O
135379	CHEMBL310583		0	390.37	-2.28	164.76	9	2	0	8	N	4.37		-3.9	-6.98	0	26	.34	11	2	1	390.0733	ACID	C14H18N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCC(=O)O
135416	CHEMBL315238		0	404.39	-2.07	155.97	9	1	0	8	N	4.37		-3.6	-6.71	0	27	.35	11	1	1	404.089	ACID	C15H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CCC(=O)O
135428	CHEMBL312174		0	446.47	-1.12	153.76	9	1	0	10	N			-2.31	-2.31	0	30	.33	11	1	1	446.1359	NEUTRAL	C18H26N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCC(=O)OC(C)(C)C
135431	CHEMBL315690		0	419.4	-1.08	150.95	10	0	0	11	N			-1.99	-1.99	0	28	.23	11	0	1	419.0886	NEUTRAL	C16H21NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCCCC(=O)OC
135460	CHEMBL86142		0	374.41	-1.08	127.46	7	1	0	6	N			-2.32	-2.32	0	25	.46	9	1	0	374.1148	NEUTRAL	C15H22N2O7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NC(C)(C)C
135461	CHEMBL313667		0	405.38	-1.4	150.95	10	0	0	10	N			-2.4	-2.4	0	27	.31	11	0	1	405.073	NEUTRAL	C15H19NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCCC(=O)OC
135531	CHEMBL314898		0																					C27H43N3O5	CO[C@@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O.CC4(C)CCC5(C)CCC(C)(C)N=C5N4
135568	CHEMBL86191		0	490.45	-.72	222.36	12	4	1	8	N	3.29	.67	-3.25	-8	2	34	.2	14	4	1	490.0907	ACID	C19H18N6O8S	Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)C(C(=O)O)c4ccc(O)cc4)C3=O)C(=O)O
135634	CHEMBL312327		0	467.45	.08	150.96	10	0	0	10	N			-1.06	-1.06	1	32	.34	11	0	1	467.0886	NEUTRAL	C20H21NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)OC
135651	CHEMBL314155		0	422.45	-.22	118.66	7	0	0	7	N			-1.8	-1.8	1	29	.44	9	0	0	422.1148	NEUTRAL	C19H22N2O7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)Cc3ccccc3
135652	CHEMBL313991		0	408.43	-.42	127.46	7	1	0	7	N			-1.91	-1.91	1	28	.48	9	1	0	408.0991	NEUTRAL	C18H20N2O7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCc3ccccc3
135653	CHEMBL85563		0	453.42	-.15	161.95	10	1	0	9	N	4.08		-1.47	-4.39	1	31	.39	11	1	1	453.073	ACID	C19H19NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3cccc(c3)C(=O)O
135662	CHEMBL85215		0	465.52	1.63	124.66	8	0	0	9	N			.73	.73	1	32	.4	9	0	0	465.1457	NEUTRAL	C22H27NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(C)(C)C
135663	CHEMBL314821		0	509.53	1.01	150.96	10	0	1	11	N			.22	.22	1	35	.31	11	0	1	509.1356	NEUTRAL	C23H27NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)OC(C)(C)C
135693	CHEMBL315377		0	439.44	.21	133.88	9	0	0	9	N			-1.09	-1.09	1	30	.39	10	0	0	439.0937	NEUTRAL	C19H21NO9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(OC)cc3
135696	CHEMBL315714		0	405.38	-1.3	150.95	10	0	0	10	N			-2.09	-2.09	0	27	.32	11	0	1	405.073	NEUTRAL	C15H19NO10S	CCOC(=O)COC(=O)C1=C(COC(=O)C)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
135719	CHEMBL315829		0	333.31	-1.36	124.66	8	0	0	6	N			-2.23	-2.23	0	22	.43	9	0	0	333.0518	NEUTRAL	C12H15NO8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC
135720	CHEMBL86173		0	347.34	-1.01	124.66	8	0	0	7	N			-1.72	-1.72	0	23	.42	9	0	0	347.0675	NEUTRAL	C13H17NO8S	CCOC(=O)C1=C(COC(=O)C)CS(=O)(=O)[C@@H]2[C@@H](OC)C(=O)N12
135721	CHEMBL314845		0	460.5	-.8	153.76	9	1	0	11	N			-1.98	-1.98	0	31	.24	11	1	1	460.1516	NEUTRAL	C19H28N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)NCCCC(=O)OC(C)(C)C
135781	CHEMBL315958		0	372.39	-1.34	118.66	7	0	0	5	N			-3.07	-3.07	0	25	.43	9	0	0	372.0991	NEUTRAL	C15H20N2O7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCCC3
135898	CHEMBL85921		0	203.24	1.14	38.33	2	1	0	3	Y	13.83		2.2	2.2	1	15	.75	3	1	0	203.0946	NEUTRAL	C12H13NO2	CO[C@@H]1[C@@H](NC1=O)\C=C\c2ccccc2
135899	CHEMBL315210		0	217.26	1.59	38.33	2	1	0	3	Y			2.62	2.62	1	16	.78	3	1	0	217.1103	NEUTRAL	C13H15NO2	CO[C@H]1[C@H](NC1=O)\C(=C\c2ccccc2)\C
135900	CHEMBL86035		0	177.2	.68	38.33	2	1	0	2	Y	13.59		.59	.59	1	13	.67	3	1	0	177.079	NEUTRAL	C10H11NO2	CO[C@H]1[C@H](NC1=O)c2ccccc2
135901	CHEMBL86036		0	243.34	3.67	29.1	1	1	0	5	N			4.11	4.11	1	18	.79	2	1	0	243.1623	NEUTRAL	C16H21NO	CCCC[C@H]1[C@H](NC1=O)\C(=C\c2ccccc2)\C
136052	CHEMBL313480		0	457.52	.91	140.87	8	0	0	7	N			-.27	-.27	1	30	.43	9	0	0	457.0865	NEUTRAL	C19H23NO8S2	CO[C@@H]1C2N(C1=O)C(=C(CS(=O)(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C
136081	CHEMBL313174		0																					C27H43N3O5	CO[C@H]1CC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C2C1)C(=O)O.CC4(C)CCC5(C)CCC(C)(C)N=C5N4
136127	CHEMBL314928		0	429.51	.56	141.47	8	0	0	7	N		5.23	.09	.08	1	28	.35	9	0	0	429.1028	NEUTRAL	C17H23N3O6S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nccn3C)CS2(=O)=O)C(=O)OC(C)(C)C
136129	CHEMBL82964		0	474.51	-.47	185.42	11	1	1	7	N	7.69		-1.13	-1.31	0	31	.29	12	1	1	474.0879	NEUTRAL	C17H22N4O8S2	CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)OC(C)(C)C
136140	CHEMBL315799		0	276.33	-3.31	154.45	7	3	0	5	N	3.78	8.95	-1.9	-4.41	0	17	.44	6	4	0	276.0238	ZWITTERION	C9H12N2O4S2	NCCSC1=C(N2C(S1)[C@H](CO)C2=O)C(=O)O
136143	CHEMBL84618		0	511.56	-.71	269.64	13	3	2	8	N	2.61	1.7	-.91	-4.66	2	33	.17	14	4	1	511.0515	ACID	C16H17N9O5S3	CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4
136160	CHEMBL81891		0	475.5	-.74	204.55	12	1	1	9	N	2.52		-1.63	-5.34	1	31	.27	13	1	1	475.0832	ACID	C16H21N5O8S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C
136162	CHEMBL81892		0	431.49	-.23	167.26	10	0	0	7	N		.66	-1.36	-1.36	1	28	.32	11	0	1	431.0933	NEUTRAL	C15H21N5O6S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)OC(C)(C)C
136209	CHEMBL85562		0	441.51	-.83	229.99	11	2	1	8	N	2.62	.67	-.67	-4.38	1	28	.29	11	2	1	441.0348	ACID	C14H15N7O4S3	Cn1nnnc1SCC2=C(N3C(SC2)[C@H](NC(=O)CSCC#N)C3=O)C(=O)O
136230	CHEMBL85418		0	524.54	1.09	173.98	10	2	1	11	N	3.81		-.48	-4.04	1	36	.32	12	2	1	524.1465	ACID	C23H28N2O10S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C
136269	CHEMBL309897		0	317.36	.28	98.36	6	0	0	4	N			-.62	-.62	0	21	.55	7	0	0	317.0933	NEUTRAL	C13H19NO6S	CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)OC(C)(C)C
136271	CHEMBL310354		0	425.52	1.92	123.66	7	0	0	7	N			.96	.96	1	28	.37	7	0	0	425.0967	NEUTRAL	C19H23NO6S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C
136279	CHEMBL82518		0	246.31	-2.68	134.22	6	2	0	4	N	3.85	8.95	-1.36	-3.87	0	15	.52	5	3	0	246.0133	ZWITTERION	C8H10N2O3S2	NCCSC1=C(N2C(CC2=O)S1)C(=O)O
136506	CHEMBL309328		0	159.14	-.9	64.63	4	1	0	3	N	11.91		-.1	-.1	0	11	.43	5	1	0	159.0532	NEUTRAL	C6H9NO4	CO[C@H]1[C@H](NC1=O)OC(=O)C
136599	CHEMBL84473		0	169.22	.86	46.17	2	1	0	4	N	13.97		.89	.89	0	12	.63	3	1	0	169.1103	NEUTRAL	C9H15NO2	CCCC[C@H]1[C@H](NC1=O)C(=O)C
136630	CHEMBL311533		0	143.14	-1.22	55.4	3	1	0	2	Y	12.42		-.24	-.24	0	10	.49	4	1	0	143.0582	NEUTRAL	C6H9NO3	CO[C@H]1[C@H](NC1=O)C(=O)C
136662	CHEMBL85935		0	351.8	.4	98.36	6	0	0	5	N			-.6	-.6	0	22	.4	7	0	0	351.0543	NEUTRAL	C13H18ClNO6S	CO[C@@H]1C2N(C1=O)C(=C(CCl)CS2(=O)=O)C(=O)OC(C)(C)C
136664	CHEMBL419118		0	437.46	1.24	124.66	8	0	0	8	N			.82	.82	1	30	.44	9	0	0	437.1144	NEUTRAL	C20H23NO8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C
136676	CHEMBL83344		0	343.4	.81	98.36	6	0	0	6	N			-.49	-.49	0	23	.4	7	0	0	343.109	NEUTRAL	C15H21NO6S	CO[C@@H]1C2N(C1=O)C(=C(CC=C)CS2(=O)=O)C(=O)OC(C)(C)C
136677	CHEMBL85657		0	417.47	1.12	124.66	8	0	0	8	N			.32	.32	0	28	.43	9	0	0	417.1457	NEUTRAL	C18H27NO8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C(C)(C)C)CS2(=O)=O)C(=O)OC(C)(C)C
136689	CHEMBL431207		0	259.3	1.58	46.61	3	0	0	3	Y			1.92	1.92	1	19	.77	4	0	0	259.1208	NEUTRAL	C15H17NO3	CO[C@H]1[C@H](N(C(=O)C)C1=O)\C(=C\c2ccccc2)\C
136693	CHEMBL86049		0	466.5	1.15	136.69	8	1	0	9	N	12.48		.35	.35	1	32	.42	10	1	0	466.141	NEUTRAL	C21H26N2O8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)NCc3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C
136705	CHEMBL84205		0	375.39	-.43	124.66	8	0	0	7	N			-.96	-.96	0	25	.43	9	0	0	375.0988	NEUTRAL	C15H21NO8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
136706	CHEMBL309710		0	259.24	-1.38	98.36	6	0	0	1	N			-4.36	-4.36	0	17	.43	7	0	0	259.0151	NEUTRAL	C9H9NO6S	CO[C@@H]1C2N(C1=O)C3=C(COC3=O)CS2(=O)=O
136755	CHEMBL419858		0	203.24	1.14	38.33	2	1	0	3	Y	13.83		2.2	2.2	1	15	.75	3	1	0	203.0946	NEUTRAL	C12H13NO2	CO[C@H]1[C@H](NC1=O)\C=C\c2ccccc2
136756	CHEMBL313838		0	535.72	2.09	117.06	8	0	1	7	N			6.61	6.61	1	36	.49	7	0	0	535.2062	NEUTRAL	C27H37NO6S2	CO[C@@H]1[C@H](\C=C\c2ccccc2)N([C@@H](C3SCCCS3)C4OC(C)(C)OC4C5COC(C)(C)O5)C1=O
136766	CHEMBL86253		0	437.55	2.02	164.98	9	0	0	9	N			.7	.7	0	27	.3	8	0	0	437.0637	NEUTRAL	C16H23NO7S3	CCOC(=S)SCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
136769	CHEMBL84713		0	447.55	.66	177.68	9	0	0	7	N			-.36	-.36	1	28	.33	9	0	0	447.0592	NEUTRAL	C16H21N3O6S3	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnc(C)s3)CS2(=O)=O)C(=O)OC(C)(C)C
136777	CHEMBL85693		0	285.38	3.66	37.38	2	0	0	5	N			4.36	4.36	1	21	.77	3	0	0	285.1729	NEUTRAL	C18H23NO2	CCCC[C@H]1[C@H](N(C(=O)C)C1=O)\C(=C\c2ccccc2)\C
136784	CHEMBL84667		0	177.2	.68	38.33	2	1	0	2	Y	13.59		.59	.59	1	13	.67	3	1	0	177.079	NEUTRAL	C10H11NO2	CO[C@@H]1[C@@H](NC1=O)c2ccccc2
136800	CHEMBL85546		0	416.47	.2	165.23	9	1	0	7	N	9.55	1.45	-.63	-.63	1	27	.37	10	1	0	416.0824	NEUTRAL	C15H20N4O6S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nc[nH]n3)CS2(=O)=O)C(=O)OC(C)(C)C
136802	CHEMBL86006		0	347.38	-.4	107.59	7	0	0	6	N			-.07	-.07	0	23	.48	8	0	0	347.1039	NEUTRAL	C14H21NO7S	COCC1=C(N2C([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
136811	CHEMBL418925		0	211.26	.85	54.45	3	0	0	4	N			1.39	1.39	0	15	.65	4	0	0	211.1208	NEUTRAL	C11H17NO3	CCCC[C@H]1[C@H](N(C(=O)C)C1=O)C(=O)C
136812	CHEMBL310133		0	185.18	-1.23	63.68	4	0	0	2	N			-.69	-.69	0	13	.51	5	0	0	185.0688	NEUTRAL	C8H11NO4	CO[C@H]1[C@H](N(C(=O)C)C1=O)C(=O)C
136899	CHEMBL313109		0	376.38	-.64	150.68	8	1	0	7	N	13.24		-1.11	-1.11	0	25	.46	10	2	0	376.094	NEUTRAL	C14H20N2O8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)N)CS2(=O)=O)C(=O)OC(C)(C)C
136900	CHEMBL85310		0	441.52	.81	134.63	7	0	0	7	N			.42	.42	1	29	.45	8	0	0	441.0916	NEUTRAL	C19H23NO7S2	CO[C@@H]1C2N(C1=O)C(=C(CS(=O)c3ccccc3)CS2(=O)=O)C(=O)OC(C)(C)C
136921	CHEMBL82333		0	575.82	4.61	107.83	7	0	1	9	N			8.56	8.56	1	39	.4	6	0	0	575.2739	NEUTRAL	C31H45NO5S2	CCCC[C@@H]1[C@@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C
136925	CHEMBL313683		0	575.82	4.61	107.83	7	0	1	9	N			8.56	8.56	1	39	.4	6	0	0	575.2739	NEUTRAL	C31H45NO5S2	CCCC[C@H]1[C@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C
137410	CHEMBL84758		0	219.24	.67	46.61	3	0	0	2	Y			1.17	1.17	1	16	.69	4	0	0	219.0895	NEUTRAL	C12H13NO3	CO[C@H]1[C@H](N(C(=O)C)C1=O)c2ccccc2
137415	CHEMBL314222		0	549.74	2.53	117.06	8	0	1	7	N			7.03	7.03	1	37	.48	7	0	0	549.2219	NEUTRAL	C28H39NO6S2	CO[C@H]1[C@H](N([C@@H](C2SCCCS2)C3OC(C)(C)OC3C4COC(C)(C)O4)C1=O)\C(=C\c5ccccc5)\C
140500	CHEMBL411166	LY-191026	0	1150.43																		1149.4374		C59H71N7O11S3	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)NCCSCC%10=C(N%11[C@H](SC%10)[C@H](NC(=O)Cc%12cccs%12)C%11=O)C(=O)O)C1
140772	CHEMBL316197	Sanfetrinem | Sanfetrinem sodium | GV-104326B	0	281.3	-.16	87.07	5	2	0	3	N	4.68		-2.15	-4.8	0	20	.7	6	2	0	281.1263	ACID	C14H19NO5	CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)O
142165	CHEMBL316087		0	240.26	-2.49	104.52	4	3	0	4	N	13.68	8.55	-1.8	-2.52	0	17	.47	7	4	0	240.1222	BASE	C10H16N4O3	NC(=O)CN1C[C@H](NC(=O)C2CCCN2)C1=O
142496	CHEMBL89050		0	491.56	1.63	215.73	9	3	0	8	N	2.01	.53	-.19	-4.93	2	32	.46	9	3	0	491.0279	ACID	C20H17N3O6S3	OC(=O)Cc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)n1
142786	CHEMBL88657		0	434.51	1.02	191.33	8	2	0	6	N	1.88		.03	-3.71	2	28	.63	8	2	0	434.0177	ACID	C17H14N4O4S3	OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4nncs4
142817	CHEMBL89219		0	433.52	1.54	178.43	7	2	0	6	N	1.55		.42	-3.32	2	28	.65	7	2	0	433.0225	ACID	C18H15N3O4S3	OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4nccs4
142819	CHEMBL88642		0	434.51	1.21	191.33	8	2	0	6	N	2.01		1.07	-2.68	2	28	.63	8	2	0	434.0177	ACID	C17H14N4O4S3	OC(=O)C1=C(CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12)Sc4cnns4
142991	CHEMBL431030		0	562.58	-.03	270.3	12	6	3	9	N	2.74	1.78	-.34	-4.11	2	38	.1	14	7	2	562.0941	ACID	C22H22N6O8S2	CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4
142992	CHEMBL330344		0	620.61	-.1	307.61	14	7	3	10	N	2.73	1.34	-.24	-5.03	2	42	.08	16	8	2	620.0995	ACID	C24H24N6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O
142993	CHEMBL89594		0	670.67	.81	307.61	14	7	3	10	N	2.73	1.34	.78	-3.99	3	46	.07	16	8	2	670.1152	ACID	C28H26N6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc4cc(O)c(O)cc4c3)\c5csc(N)n5)C(=O)O
143085	CHEMBL86391		0	668.1	2.13	295.58	14	6	3	12	N	2.89	1.34	1.9	-3.56	2	44	.06	15	7	2	667.081	ACID	C26H26ClN5O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCCC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O
143086	CHEMBL313205		0	770.59	.03	336.71	15	8	3	13	N	2.89	1.34	.51	-4.85	2	48	.06	18	9	2	769.0472	ACID	C27H28BrN7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
143087	CHEMBL316206		0	641.47	.72	270.31	12	6	3	9	N	2.71	1.78	.49	-3.8	2	39	.1	14	7	2	640.0046	ACID	C22H21BrN6O8S2	CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4
143134	CHEMBL89375		0	621.6	.55	304.81	15	6	3	11	N	2.52	1.34	1.12	-3.76	2	42	.07	16	7	2	621.0835	ACID	C24H23N5O11S2	CC(C)(O\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)c3ccc(O)c(O)c3)/c4csc(N)n4)C(=O)O
143167	CHEMBL330059		0	574.58	1.61	219.14	11	2	2	12	N	2.53		1.2	-2.52	2	39	.21	12	2	1	574.0716	ACID	C25H22N2O10S2	CC(=O)Oc1ccc(cc1OC(=O)C)C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O
143190	CHEMBL313720		0	448.54	1.28	191.33	8	2	0	6	N	1.89		.84	-2.91	2	29	.62	8	2	0	448.0334	ACID	C18H16N4O4S3	Cc1nnc(SC2=C(N3[C@H](SC2)C(NC(=O)Cc4ccccc4)C3=O)C(=O)O)s1
143191	CHEMBL86543		0	470.57	-.04	258.48	10	3	0	6	N	1.87	3.73	.38	-3.36	2	29	.47	10	4	0	469.9959	ACID	C15H14N6O4S4	Cc1nnc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O)s1
143284	CHEMBL1082	Sumox | Amoxicillin Pediatric | Wymox | Amoxil | Biomox | Trimox | Utimox | Aquacil | Larotid | Moxatag | Polymox | Robamox | BRL-2333 | Vetremox | Dispermox | Amoxi-Tabs | Amoxicillin | Amoxycillin | Amoxi-Inject | Amoxicilline | BRL-2333AB-B | Amoxicillin Sodium	4	365.4	-2.54	158.26	7	4	0	4	N	2.44	7.14	.88	-2.32	1	25	.43	8	5	0	365.1045	ACID	C16H19N3O5S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
143286	CHEMBL88317		0	490.58	1.01	221.52	8	3	0	8	N	2	.64	-.75	-4.49	2	32	.45	9	4	0	490.0439	ACID	C20H18N4O5S3	NC(=O)Cc1csc(SC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O)n1
143667	CHEMBL89504		0	714.52	1.62	304.81	15	6	3	12	N	2.86	1.34	1.68	-3.79	2	44	.06	16	7	2	713.0097	ACID	C25H24BrN5O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCOC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
143668	CHEMBL330490		0	657.67	.02	290.62	14	6	3	10	N	2.75	2.38	-1.99	-5.98	2	45	.07	16	7	2	657.1312	ACID	C27H27N7O9S2	CCO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)C3=CN(CC)c4cc(O)c(O)cc4C3=O)\c5csc(N)n5
143698	CHEMBL314836		0	750.16	.61	327.92	16	7	3	11	N	2.74	1.34	-1.15	-6.66	2	50	.05	18	8	2	749.0977	ACID	C29H28ClN7O11S2	CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5c(Cl)c(O)c(O)cc15
143709	CHEMBL89872		0	747.55	1.57	307.61	14	7	3	11	N	2.34	1.28	1.16	-4.16	3	47	.06	16	8	2	746.01	ACID	C28H23BrN6O10S2	Nc1nc(cs1)\C(=N\OC(C(=O)O)c2ccccc2)\C(=O)N[C@H]3C4SCC(=C(N4C3=O)C(=O)O)CNC(=O)c5cc(O)c(O)c(Br)c5
143710	CHEMBL327804		0	697.49	.58	307.61	14	7	3	11	N	2.71	1.48	.13	-5.2	2	43	.06	16	8	2	695.9944	ACID	C24H21BrN6O10S2	Nc1nc(cs1)\C(=N\OCC(=C)C(=O)O)\C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)CNC(=O)c4cc(O)c(O)c(Br)c4
143719	CHEMBL328741		0	735.56	.35	333.06	15	7	3	11	N	2.66	1.34	.96	-4.55	2	44	.07	17	8	2	733.977	ACID	C23H23BrN6O11S3	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
143720	CHEMBL423866		0	715.71	-.05	327.92	16	7	3	11	N	2.75	2.38	-1.9	-6.93	2	49	.05	18	8	2	715.1366	ACID	C29H29N7O11S2	CCN1C=C(C(=O)NCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15
143721	CHEMBL89377		0	689.5	1.23	307.61	14	7	3	10	N	2.67	1.34	1.19	-4.47	2	44	.08	16	8	2	688.0216	ACID	C24H22Cl2N6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O
143737	CHEMBL86420		0	672.65	-.21	333.39	16	7	3	10	N	2.58	1.34	.26	-4.96	3	46	.06	18	8	2	672.1057	ACID	C26H24N8O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cnc4cc(O)c(O)cc4n3)\c5csc(N)n5)C(=O)O
143759	CHEMBL88528		0	673.67	.33	322.61	15	6	3	11	N	2.69	1.34	1.35	-4.35	2	46	.08	17	7	2	673.1261	ACID	C27H27N7O10S2	CCN(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)C#N
143760	CHEMBL330595		0	645.62	-.22	331.4	15	7	3	10	N	2.69	1.34	.43	-5.3	2	44	.08	17	8	2	645.0948	ACID	C25H23N7O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4)C(=O)O
143761	CHEMBL92213		0	683.11	1.12	298.82	14	6	3	11	N	2.7	1.34	1.74	-3.46	2	45	.08	16	7	2	682.0919	ACID	C26H27ClN6O10S2	CCN(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Cl)c4
143773	CHEMBL315085		0	655.06	.57	307.61	14	7	3	10	N	2.7	1.34	.63	-4.64	2	43	.08	16	8	2	654.0606	ACID	C24H23ClN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O
143777	CHEMBL315692		0	725.54	1.33	307.61	14	7	3	10	N	2.71	1.68	.48	-4.83	2	45	.08	16	8	2	724.0257	ACID	C26H25BrN6O10S2	Nc1nc(cs1)\C(=N\OC2(CCCC2)C(=O)O)\C(=O)N[C@H]3C4SCC(=C(N4C3=O)C(=O)O)CNC(=O)c5cc(O)c(O)c(Br)c5
143778	CHEMBL313391		0	649.65	.13	319.64	14	8	3	11	N	2.89	1.34	-.09	-4.86	2	44	.05	17	9	2	649.1261	ACID	C25H27N7O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)Nc3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O
143779	CHEMBL431849		0	591.61	1.54	278.51	13	6	3	10	N	2.89	1.34	.64	-4.14	2	40	.1	14	7	2	591.1094	ACID	C24H25N5O9S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCc3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O
143847	CHEMBL328922		0	713.53	.97	307.61	14	7	3	11	N	2.89	1.34	1.38	-3.91	2	44	.07	16	8	2	712.0257	ACID	C25H25BrN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CCNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
143884	CHEMBL433338		0	744.71	.43	359.69	18	7	3	13	N	2.54	1.34	1.09	-4.45	3	51	.04	20	8	2	744.1268	ACID	C29H28N8O12S2	CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC3=C(N4C(SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)O
143910	CHEMBL313399		0	687.66	.27	340.73	16	8	3	10	N	2.44	13.97	.07	-5.15	3	47	.06	18	9	2	687.1053	ZWITTERION	C27H25N7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c4cc(O)c(O)cc4n3)\c5csc(N)n5)C(=O)O
143911	CHEMBL88903		0	656.67	-.4	333.06	15	7	3	11	N	2.67	1.34	.14	-4.72	2	43	.07	17	8	2	656.0665	ACID	C23H24N6O11S3	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O
143912	CHEMBL88156		0	770.58	1.93	321.88	16	6	3	14	N	2.84	1.34	2.02	-3.58	2	48	.03	17	7	2	769.0359	ACID	C28H28BrN5O12S2	CCOC(=O)C(CC1=C(N2C(SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Br)c4
143955	CHEMBL89183		0	725.54	1.12	307.61	14	7	3	11	N	2.75	1.34	1.56	-3.21	2	45	.06	16	8	2	724.0257	ACID	C26H25BrN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)\C=C\c3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O
143982	CHEMBL89372		0	740.72	-.17	351.71	17	7	3	11	N	2.74	1.34	-1.75	-7.45	2	51	.05	19	8	2	740.1319	ACID	C30H28N8O11S2	CCN1C=C(C(=O)NCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5c1cc(O)c(O)c5C#N
143983	CHEMBL89409		0	687.66	-.16	340.73	16	8	3	10	N	2.54	13.55	-.03	-5.28	3	47	.06	18	9	2	687.1053	ZWITTERION	C27H25N7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cnc4cc(O)c(O)cc4c3O)\c5csc(N)n5)C(=O)O
144006	CHEMBL314833		0	638.6	.11	307.61	14	7	3	10	N	2.69	1.34	.38	-4.66	2	43	.08	16	8	2	638.0901	ACID	C24H23FN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3F)\c4csc(N)n4)C(=O)O
144007	CHEMBL261901		0	716.7	-.13	340.81	17	7	3	11	N	13.27	7.79	2.13	1.59	2	49	.07	19	8	2	716.1319	NEUTRAL	C28H28N8O11S2	CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)nc15
144056	CHEMBL316345		0	735.56	.35	333.06	15	7	3	11	N	2.66	1.34	.96	-4.55	2	44	.07	17	8	2	733.977	ACID	C23H23BrN6O11S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNS(=O)(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144206	CHEMBL89198		0	700.49	1.3	304.81	15	6	3	11	N			3.65	3.65	2	43	.06	16	7	2	698.9941	NEUTRAL	C24H22BrN5O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144207	CHEMBL89534		0	744.71	.43	359.69	18	7	3	13	N	3.67	13.55	-.17	-2.67	3	51	.04	20	8	2	744.1268	ZWITTERION	C29H28N8O12S2	CCOC(=O)c1nc2cc(O)c(O)cc2nc1C(=O)NCC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)O
144238	CHEMBL423681		0	693.66	.35	344.64	16	6	3	12	N	2.68	1.34	1.86	-3.86	2	47	.06	19	7	2	693.1159	ACID	C26H27N7O12S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)[N+](=O)[O-]
144239	CHEMBL89553		0	727.56	1.2	298.82	14	6	3	11	N	2.71	1.34	1.89	-3.35	2	45	.08	16	7	2	726.0413	ACID	C26H27BrN6O10S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Br)c4
144240	CHEMBL313334		0	683.11	1.12	298.82	14	6	3	11	N	2.7	1.34	1.74	-3.46	2	45	.08	16	7	2	682.0919	ACID	C26H27ClN6O10S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(Cl)c4
144342	CHEMBL316236		0	645.62	-.22	331.4	15	7	3	10	N	2.69	1.34	.43	-5.3	2	44	.08	17	8	2	645.0948	ACID	C25H23N7O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4)C(=O)O
144343	CHEMBL314681		0	689.5	1.23	307.61	14	7	3	10	N	2.67	1.34	1.19	-4.47	2	44	.08	16	8	2	688.0216	ACID	C24H22Cl2N6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O
144344	CHEMBL328453		0	715.71	-.05	327.92	16	7	3	11	N	2.75	2.38	-1.9	-6.93	2	49	.05	18	8	2	715.1366	ACID	C29H29N7O11S2	CCN1C=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15
144353	CHEMBL89077		0	668.49	1.84	278.51	13	6	3	9	N	2.63	1.34	2.33	-2.51	2	41	.1	14	7	2	667.0042	ACID	C24H22BrN5O9S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144396	CHEMBL91354		0	714.52	.56	319.64	14	8	3	10	N	2.74	1.34	.64	-4.14	2	44	.06	17	9	2	713.0209	ACID	C24H24BrN7O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)Nc3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144397	CHEMBL329188		0	713.53	.68	307.61	14	7	3	11	N	2.77	1.34	1.16	-3.61	2	44	.07	16	8	2	712.0257	ACID	C25H25BrN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)Cc3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O
144398	CHEMBL91357		0	685.52	-1.73	290.54	14	7	3	11	N	2.39	7.92	1.65	-2.16	2	42	.06	15	8	2	684.0308	ACID	C24H25BrN6O9S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNCc3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144408	CHEMBL313398		0	688.64	-.07	333.91	16	7	3	10	N	2.75	1.34	-.38	-5.49	2	47	.03	18	8	2	688.0894	ACID	C27H24N6O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)C3=Cc4ccc(O)c(O)c4OC3=O)\c5csc(N)n5)C(=O)O
144409	CHEMBL314352		0	716.7	.25	340.28	17	7	3	11	N	7.69		5.17	4.95	2	49	.07	19	8	2	716.1319	NEUTRAL	C28H28N8O11S2	CCN1N=C(C(=O)NCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(O)c(O)cc15
144474	CHEMBL88210		0	580.57	.18	270.31	12	6	3	9	N	2.71	1.78	.55	-3.6	2	39	.1	14	7	2	580.0846	ACID	C22H21FN6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(F)c3)\c4csc(N)n4
144475	CHEMBL92215		0	641.47	.72	270.31	12	6	3	9	N	2.7	1.78	.32	-3.69	2	39	.1	14	7	2	640.0046	ACID	C22H21BrN6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3Br)\c4csc(N)n4
144476	CHEMBL91133		0	562.58	-.03	270.3	12	6	3	9	N	2.74	1.78	-.34	-4.11	2	38	.1	14	7	2	562.0941	ACID	C22H22N6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4
144477	CHEMBL312970		0	665.61	-.21	353.43	16	7	3	11	N	2.68	1.34	.74	-5	2	45	.05	19	8	2	665.0846	ACID	C24H23N7O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)[N+](=O)[O-])\c4csc(N)n4)C(=O)O
144493	CHEMBL330554		0	673.67	.33	322.61	15	6	3	11	N	2.69	1.34	1.35	-4.35	2	46	.08	17	7	2	673.1261	ACID	C27H27N7O10S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(c4)C#N
144501	CHEMBL313083		0	666.66	.66	298.82	14	6	3	11	N	11.75		2.92	2.92	2	45	.08	16	7	2	666.1214	NEUTRAL	C26H27FN6O10S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)c(F)c4
144502	CHEMBL313502		0	666.66	.66	298.82	14	6	3	11	N	2.69	1.34	1.59	-3.39	2	45	.08	16	7	2	666.1214	ACID	C26H27FN6O10S2	CCN(CC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C2=O)C(=O)O)C(=O)c4cc(O)c(O)cc4F
144503	CHEMBL89268		0	607.57	-.13	316.13	14	6	3	10	N	2.68	1.78	.64	-4.09	2	41	.07	17	7	2	607.0791	ACID	C22H21N7O10S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)[N+](=O)[O-])\c4csc(N)n4
144504	CHEMBL430837		0	587.58	-.15	294.1	13	6	3	9	N	2.7	1.78	.33	-4.39	2	40	.1	15	7	2	587.0893	ACID	C23H21N7O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(c3)C#N)\c4csc(N)n4
144506	CHEMBL89871		0	699.51	.65	307.61	14	7	3	10	N	2.7	1.34	.42	-4.61	2	43	.08	16	8	2	698.01	ACID	C24H23BrN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)cc3Br)\c4csc(N)n4)C(=O)O
144547	CHEMBL87984		0	636.61	-.34	327.84	15	8	3	10	N	2.72	1.34	-.63	-5.41	2	43	.07	17	9	2	636.0944	ACID	C24H24N6O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(O)c3)\c4csc(N)n4)C(=O)O
144588	CHEMBL432042		0	655.06	.57	307.61	14	7	3	10	N		6.48	7.6	7.55	2	43	.08	16	8	2	654.0606	NEUTRAL	C24H23ClN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4)C(=O)O
144589	CHEMBL86625		0	655.06	.57	307.61	14	7	3	10	N	2.7	1.34	.32	-4.7	2	43	.08	16	8	2	654.0606	ACID	C24H23ClN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3Cl)\c4csc(N)n4)C(=O)O
144831	CHEMBL88723		0	638.6	.11	307.61	14	7	3	10	N	2.7	1.34	.65	-4.52	2	43	.08	16	8	2	638.0901	ACID	C24H23FN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(F)c3)\c4csc(N)n4)C(=O)O
144862	CHEMBL92386		0	631.47	1.3	270.31	12	6	3	9	N	2.67	1.78	1.09	-3.58	2	40	.1	14	7	2	630.0161	ACID	C22H20Cl2N6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)\c4csc(N)n4
144863	CHEMBL330253		0	597.02	.64	270.31	12	6	3	9	N	2.71	1.78	.54	-3.72	2	39	.1	14	7	2	596.0551	ACID	C22H21ClN6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Cl)c3)\c4csc(N)n4
144909	CHEMBL328301		0	699.51	.65	307.61	14	7	3	10	N	2.71	1.34	.58	-4.73	2	43	.08	16	8	2	698.01	ACID	C24H23BrN6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4)C(=O)O
144910	CHEMBL89681		0	641.47	.72	270.31	12	6	3	9	N	2.71	1.78	.49	-3.8	2	39	.1	14	7	2	640.0046	ACID	C22H21BrN6O8S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3cc(O)c(O)c(Br)c3)\c4csc(N)n4
145079	CHEMBL314764		0	620.61	-.1	307.61	14	7	3	10	N	2.73	1.34	-.24	-5.03	2	42	.08	16	8	2	620.0995	ACID	C24H24N6O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CNC(=O)c3ccc(O)c(O)c3)\c4csc(N)n4)C(=O)O
147584	CHEMBL88735		0	352.45	-2.51	115.17	6	3	0	6	N	4.38	10.93	-2.16	-4.66	0	24	.46	6	3	0	352.1457	ZWITTERION	C17H24N2O4S	CSC\C(=C/[C@@H]1CCCN1)\C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O
147585	CHEMBL316060		0	306.36	-2.7	89.87	5	3	0	4	N	4.39	10.86	-2.1	-4.6	0	22	.49	6	3	0	306.158	ZWITTERION	C16H22N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)\C=C\[C@@H]3CCCN3
147619	CHEMBL90121		0	306.36	-2.58	89.87	5	3	0	4	N	4.38	11.36	-2.22	-4.72	0	22	.5	6	3	0	306.158	ZWITTERION	C16H22N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@H]3CCCN3)\C
148299	CHEMBL90708		0	292.33	-3.02	89.87	5	3	0	4	N	4.38	10.86	-2.64	-5.14	0	21	.48	6	3	0	292.1423	ZWITTERION	C15H20N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C=C\[C@@H]3CCCN3
148300	CHEMBL329358		0	321.37	-3.96	115.89	6	4	0	5	N	4.38	11.3	-3.44	-6.91	0	23	.38	7	5	0	321.1689	ZWITTERION	C16H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@H]3CCCN3)\CN
148328	CHEMBL327648		0	336.38	-3.26	99.1	6	3	0	6	N	4.38	10.94	-2.44	-4.94	0	24	.44	7	3	0	336.1685	ZWITTERION	C17H24N2O5	COC\C(=C/[C@@H]1CCCN1)\C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O
150926	CHEMBL420250		0	558.5	-.53	160.36	7	2	1	7	N	2.08		-.93	-.33	1	35	.26	8	2	0	557.0613	ACID	C23H25Cl2N3O5S2	OC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2
150960	CHEMBL327622		0	542.5	.37	140.13	6	1	1	7	N	2.08		-.28	.32	1	34	.3	7	1	0	541.0664	ACID	C23H25Cl2N3O4S2	[O-]C(=O)C1=C(C[N+]23CCC(CC2)CC3)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151600	CHEMBL93085		0	560.47	2.99	144.02	6	1	1	7	N	2.97		.71	1.31	3	36	.27	7	1	0	559.0194	ACID	C25H19Cl2N3O4S2	[O-]C(=O)C1=C(C[n+]2ccc3ccccc3c2)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151603	CHEMBL92227		0	571.5	-.62	149.86	9	1	1	7	N	1.98		2.96	3.56	1	36	.26	10	1	0	570.0678	ACID	C22H24Cl2N6O4S2	[O-]C(=O)C1=C(C[N+]23CN4CN(CN(C4)C2)C3)CS[C@@H]5[C@H](NC(=O)CSc6cc(Cl)ccc6Cl)C(=O)N15
151633	CHEMBL94543		0	570.51	-.11	157.2	7	1	1	7	N	2.43		-1.35	-.75	1	36	.27	8	1	0	569.0613	ACID	C24H25Cl2N3O5S2	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])C5CCC1CC(=O)C5
151635	CHEMBL96377		0	628.59	-1.51	195.26	8	3	1	10	N	2.08	8.84	-1.64	-1.83	1	40	.16	10	4	0	627.1144	ZWITTERION	C26H31Cl2N5O5S2	NCCC(=O)NC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2
151636	CHEMBL316701		0	614.56	-1.76	195.26	8	3	1	9	N	2.08	7.62	-1.61	-1.13	1	39	.17	10	4	0	613.0987	ACID	C25H29Cl2N5O5S2	NCC(=O)NC1C[N+]2(CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])CCC1CC2
151641	CHEMBL410070		0	543.49	-.61	143.38	7	1	1	7	N	1.9	4.36	-.3	.3	1	34	.28	8	1	0	542.0616	ACID	C22H24Cl2N4O4S2	[O-]C(=O)C1=C(C[N+]23CCN(CC2)CC3)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151668	CHEMBL93405		0	556.52	1.05	140.13	6	1	1	7	N	2.47		-.37	.23	1	35	.3	7	1	0	555.082	ACID	C24H27Cl2N3O4S2	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])C5CCCC1CC5
151686	CHEMBL94051		0	564.5	3.59	144.02	6	1	1	7	N	2.44		1.08	1.68	2	36	.31	7	1	0	563.0507	ACID	C25H23Cl2N3O4S2	[O-]C(=O)C1=C(C[n+]2ccc3CCCCc3c2)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151718	CHEMBL316324		0	544.49	-2.17	140.54	7	2	1	7	N	2.72	4.05	-.19	.41	1	34	.23	8	2	0	543.0694	ACID	C22H25Cl2N4O4S2	OC(=O)C1=C(CSc2cc(Cl)ccc2Cl)CS[C@@H]3[C@H](NC(=O)C[N+]45CCN(CC4)CC5)C(=O)N13
151721	CHEMBL330505		0	549.45	1.84	148.43	6	1	1	7	N	2.33		-.57	.03	3	35	.27	8	1	0	548.0147	ACID	C23H18Cl2N4O4S2	[O-]C(=O)C1=C(C[n+]2ccn3ccccc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151727	CHEMBL330628		0	549.45	2.25	159.81	6	2	1	7	N	2.48		-.36	.23	3	35	.26	8	2	0	548.0147	ACID	C23H18Cl2N4O4S2	[O-]C(=O)C1=C(C[n+]2cccc3cc[nH]c23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151730	CHEMBL262248		0	564.5	3.46	144.02	6	1	1	7	N	2.44		1.08	1.68	2	36	.31	7	1	0	563.0507	ACID	C25H23Cl2N3O4S2	[O-]C(=O)C1=C(C[n+]2cccc3CCCCc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151731	CHEMBL419330		0	550.44	1.66	172.69	7	2	1	7	N	2.38		-1.74	-2.13	3	35	.26	9	2	0	549.0099	ACID	C22H17Cl2N5O4S2	[O-]C(=O)C1=C(C[n+]2cccc3[nH]cnc23)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14
151775	CHEMBL328534		0	592.47	.84	191.52	7	2	1	8	N	2.31		-2.01	-1.41	3	38	.22	10	3	0	591.0205	ACID	C24H19Cl2N5O5S2	NC(=O)c1ccc2[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccn2c1
151801	CHEMBL319379		0	633.52	1.83	196.34	8	2	1	10	N	2.94		-.06	.54	3	41	.19	10	3	0	632.0358	ACID	C27H22Cl2N4O6S2	NC(=O)COc1cccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccc12
151840	CHEMBL92396		0	576.47	2.75	164.25	7	2	1	7	N	2.94		.07	.26	3	37	.25	8	2	0	575.0143	ACID	C25H19Cl2N3O5S2	Oc1cccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccc12
153646	CHEMBL96540		0	607.51	3.52	153.57	8	3	1	13	N	2.58	4.86	2.54	-1.13	2	40	.23	10	3	0	606.1107	ACID	C27H28Cl2N4O6S	OC(=O)C1=C(COC(=O)Nc2ccc(cc2)N(CCCl)CCCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N13
153647	CHEMBL91911		0	664.69	-3.39	244.9	13	5	2	11	N	2.84	5.09	4.69	1.03	1	47	.12	15	6	2	664.1951	ACID	C31H32N6O9S	CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)NCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O
153648	CHEMBL433366		0	603.47	2.12	190.87	10	4	1	15	N	2.58	4.86	.95	-3.77	1	39	.17	12	4	1	602.1005	ACID	C24H28Cl2N4O8S	OC(=O)CCCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)Nc3ccc(cc3)N(CCCl)CCCl
153795	CHEMBL328109		0	435.49	-3.09	161.43	8	4	0	7	N	4.27	8.71	-1.3	-3.82	1	30	.33	9	4	0	435.1464	ZWITTERION	C20H25N3O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4onc(CO)c4
154018	CHEMBL94204		0	660.65	-4.78	282.2	15	6	3	13	N	7.19	5.55	3.15	2.62	0	46	.08	17	7	2	660.185	NEUTRAL	C28H32N6O11S	CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)NCC5=C(N6[C@H](SC5)[C@H](NC(=O)CCCC(=O)O)C6=O)C(=O)O
154226	CHEMBL96775		0	435.49	-2.18	150.43	8	3	0	7	N	4.27	8.46	-.32	-2.84	1	30	.41	9	3	0	435.1464	ACID	C20H25N3O6S	COc1cc(on1)\C=C\[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
154227	CHEMBL328869		0	463.5	-2.42	167.49	9	3	0	8	N	4.27	8.44	-.66	-3.18	1	32	.28	10	3	0	463.1413	ACID	C21H25N3O7S	COC(=O)c1cc(on1)\C=C\[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
154380	CHEMBL94892		0	439.91	-1.83	141.2	7	3	0	6	N	4.27	8.36	-.38	-2.91	1	29	.44	8	3	0	439.0969	ACID	C19H22ClN3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4onc(Cl)c4
154456	CHEMBL94037		0	405.47	-2.71	141.19	7	3	0	6	N	4.27	8.7	-1.1	-3.61	1	28	.44	8	3	0	405.1358	ZWITTERION	C19H23N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4oncc4
154563	CHEMBL94524		0	405.47	-3	141.2	7	3	0	6	N	4.27	8.86	-.76	-3.27	1	28	.43	8	3	0	405.1358	ZWITTERION	C19H23N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C/c4conc4
154564	CHEMBL329195		0	405.47	-2.57	141.2	7	3	0	6	N	4.27	8.42	-.22	-2.75	1	28	.44	8	3	0	405.1358	ACID	C19H23N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccon4
155178	CHEMBL94095		0	417.5	.31	150.97	6	1	0	5	N	4.06		-4.04	-3.44	2	28	.55	7	1	0	417.0817	ACID	C19H19N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](C)cc4
155287	CHEMBL94522		0	460.53	-.83	194.07	7	2	0	7	N	4.05		-4.98	-4.38	2	31	.4	9	3	0	460.0875	ACID	C20H20N4O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](CC(=O)N)cc4
155312	CHEMBL97532		0	460.53	-.83	194.07	7	2	0	7	N	4.05		-4.98	-4.38	2	31	.4	9	3	0	460.0875	ACID	C20H20N4O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc[n+](CC(=O)N)c4
155330	CHEMBL94511		0	431.53	-1.19	170.29	7	3	0	6	N	4.07	8.91	-.48	-2.99	2	29	.48	7	4	0	431.0973	ZWITTERION	C20H21N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(CN)cc4
155343	CHEMBL314329		0	467.56	1.22	150.97	6	1	0	5	N	4.07	.16	-2.86	-2.26	3	32	.44	7	1	0	467.0973	ACID	C23H21N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc5cc[n+](C)cc5c4
155345	CHEMBL93766		0	417.5	.31	150.97	6	1	0	5	N	4.06		-4.04	-3.44	2	28	.55	7	1	0	417.0817	ACID	C19H19N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4ccc[n+](C)c4
158337	CHEMBL430842		0	770.76	.94	291.14	16	4	2	11	N	2.63	1.7	2.73	-1.76	2	53	.11	18	5	1	770.1589	ACID	C32H31FN8O10S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7
158338	CHEMBL432957		0	842.83	1.22	328.44	18	5	2	13	N	9.07		-1.67	-1.67	2	58	.08	20	6	2	842.18	NEUTRAL	C35H35FN8O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7)C(=O)O
158532	CHEMBL95796		0	721.71	2.11	211.62	13	3	2	11	N	2.64	.9	2.41	-2.04	2	51	.23	15	3	1	721.1854	ACID	C34H32FN5O10S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)COc7ccccc7)C6=O)C(=O)O)c(F)cc3C1=O
158846	CHEMBL319965		0	721.71	1.66	222.62	13	4	2	10	N	2.65	.9	1.7	-2.75	2	51	.2	15	4	1	721.1854	ACID	C34H32FN5O10S	OC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7
158847	CHEMBL431225		0	888.87	1.1	272.11	15	4	2	12	N	2.64	.9	1.23	-3.23	2	63	.13	20	4	1	888.2549	ACID	C41H41FN8O12S	CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)COC(=O)N4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7)c8ccccc8)C(=O)C1=O
158921	CHEMBL93610		0	814.77	.43	328.44	18	5	2	13	N	2.63	1.42	2.57	-2.93	2	56	.08	20	6	2	814.1487	ACID	C33H31FN8O12S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)COC(=O)N4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7
158947	CHEMBL95672		0	615.59	.53	202.39	12	3	2	8	N	2.64	.9	.01	-4.44	1	43	.21	14	3	1	615.1435	ACID	C27H26FN5O9S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC=O)C6=O)C(=O)O)c(F)cc3C1=O
159002	CHEMBL95490		0	813.79	-.2	334.22	17	5	2	13	N	11.4		3.34	3.34	2	56	.08	20	7	2	813.1647	NEUTRAL	C33H32FN9O11S2	NC(=O)CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7
159003	CHEMBL328489		0	654.62	.67	226.18	13	3	2	9	N	2.64	.9	.49	-4.97	1	46	.25	15	3	1	654.1544	ACID	C29H27FN6O9S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)CC#N)C6=O)C(=O)O)c(F)cc3C1=O
159004	CHEMBL317778		0	406.41	.25	147.54	8	2	0	8	N	2.67		.32	-3.39	1	28	.46	9	2	0	406.0835	ACID	C18H18N2O7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
159254	CHEMBL100212		0	308.37	3.13	49.41	2	1	0	5	N	12.64		2.81	2.81	2	23	.86	4	1	0	308.1525	NEUTRAL	C19H20N2O2	O=C(NCCc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O
159484	CHEMBL97759		0	308.37	3.19	49.41	2	1	0	4	N	12.11		2.71	2.71	2	23	.88	4	1	0	308.1525	NEUTRAL	C19H20N2O2	C[C@@H](NC(=O)N1[C@H](Cc2ccccc2)CC1=O)c3ccccc3
159485	CHEMBL95575		0	322.4	3.71	49.41	2	1	0	5	N	12.11		3.22	3.22	2	24	.85	4	1	0	322.1681	NEUTRAL	C20H22N2O2	CC[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3
159514	CHEMBL99102		0	336.43	4.17	49.41	2	1	0	6	N	12.11		3.73	3.73	2	25	.81	4	1	0	336.1838	NEUTRAL	C21H24N2O2	CCC[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3
159540	CHEMBL96983		0	455.51	1.32	110.57	5	2	0	6	N	4.34		-5.52	-4.92	3	34	.43	7	3	0	455.1845	ACID	C27H25N3O4	C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(c3)c4ccc(C[n+]5ccccc5N)cc4
159665	CHEMBL318126		0	298.31	3.01	49.41	2	1	0	3	N	10.76	.32	2.43	2.43	2	22	.89	4	1	0	298.1118	NEUTRAL	C17H15FN2O2	Fc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1
159667	CHEMBL95969		0	353.37	2.91	86.44	4	0	0	5	N			2.62	2.62	2	26	.47	7	0	0	353.1376	NEUTRAL	C19H19N3O4	CN(Cc1ccccc1[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159680	CHEMBL419328		0	334.41	3.51	40.62	2	0	0	5	N			2.9	2.9	2	25	.79	4	0	0	334.1681	NEUTRAL	C21H22N2O2	O=C(N(Cc1ccccc1)C2CC2)N3[C@@H](Cc4ccccc4)CC3=O
159681	CHEMBL95914		0	322.4	3.37	40.62	2	0	0	5	N			3.02	3.02	2	24	.79	4	0	0	322.1681	NEUTRAL	C20H22N2O2	CCN(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159692	CHEMBL97195		0	310.35	2.79	58.64	3	1	0	4	N	11.19	1.07	2.1	2.1	2	23	.88	5	1	0	310.1317	NEUTRAL	C18H18N2O3	COc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1
159694	CHEMBL316458		0	400.47	4.45	49.85	3	0	0	7	N			3.96	3.96	3	30	.44	5	0	0	400.1787	NEUTRAL	C25H24N2O3	O=C(N(Cc1ccccc1)OCc2ccccc2)N3[C@@H](Cc4ccccc4)CC3=O
159710	CHEMBL329929		0	324.37	2.86	49.85	3	0	0	5	N			2.63	2.63	2	24	.63	5	0	0	324.1474	NEUTRAL	C19H20N2O3	CON(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159711	CHEMBL100368		0	308.37	3.02	40.62	2	0	0	4	N			2.51	2.51	2	23	.82	4	0	0	308.1525	NEUTRAL	C19H20N2O2	CN(Cc1ccccc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159715	CHEMBL319532		0	429.47	.58	110.57	5	2	0	5	N	4.33		-5.36	-4.76	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4c(C[n+]5ccc(N)cc5)cccc4c3
159777	CHEMBL320368		0	280.32	2.8	49.41	2	1	0	3	Y	11.78	.23	2.17	2.17	2	21	.88	4	1	0	280.1212	NEUTRAL	C17H16N2O2	O=C(Nc1ccccc1)N2[C@@H](Cc3ccccc3)CC2=O
159805	CHEMBL318482		0	325.36	1.42	71.53	4	1	0	5	N	11.32	5.32	.64	.64	2	24	.84	6	1	0	325.1426	NEUTRAL	C18H19N3O3	CO[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
159826	CHEMBL98395		0	322.4	3.5	40.62	2	0	0	4	N			3.04	3.04	2	24	.81	4	0	0	322.1681	NEUTRAL	C20H22N2O2	CN(Cc1ccc(C)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159827	CHEMBL98084		0	353.37	2.91	86.44	4	0	0	5	N			2.28	2.28	2	26	.47	7	0	0	353.1376	NEUTRAL	C19H19N3O4	CN(Cc1ccc(cc1)[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O
159834	CHEMBL95813		0	335.4	2.64	62.3	3	1	0	6	N	11.47	5.32	2.16	2.15	2	25	.65	5	1	0	335.1634	NEUTRAL	C20H21N3O2	C=CC[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
159835	CHEMBL95452		0	429.47	.58	110.57	5	2	0	5	N	4.31		-5.36	-4.76	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4cccc(N)c4)c5ccccc5c3
159836	CHEMBL95551		0	429.47	.71	110.57	5	2	0	5	N	4.31		-5.36	-4.76	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4ccccc4N)c5ccccc5c3
159865	CHEMBL95260		0	341.43	2.16	87.6	4	1	0	5	N	11.32	5.32	1.23	1.23	2	24	.84	5	1	0	341.1198	NEUTRAL	C18H19N3O2S	CS[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
159902	CHEMBL319366		0	429.47	.58	110.57	5	2	0	5	N	4.31		-5.36	-4.76	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C[n+]4ccc(N)cc4)c5ccccc5c3
160162	CHEMBL95678		0	440.44	4.68	83.13	4	0	0	6	N			3.45	3.45	2	30	.61	6	0	0	440.1018	NEUTRAL	C20H19F3N2O4S	CN(Cc1ccc(cc1)S(=O)(=O)C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160164	CHEMBL95515		0	424.44	4.58	76.9	3	0	0	6	N			4.28	4.28	2	29	.64	5	0	0	424.1068	NEUTRAL	C20H19F3N2O3S	CN(Cc1ccc(cc1)[S+]([O-])C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160166	CHEMBL95542		0	376.37	3.96	40.62	2	0	0	5	N			3.36	3.36	2	27	.74	4	0	0	376.1399	NEUTRAL	C20H19F3N2O2	CN(Cc1ccc(cc1)C(F)(F)F)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160175	CHEMBL318197		0	308.37	3.19	49.41	2	1	0	4	N	12.11		2.71	2.71	2	23	.88	4	1	0	308.1525	NEUTRAL	C19H20N2O2	C[C@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3
160178	CHEMBL330647		0	309.36	2.12	62.3	3	1	0	4	N	11.49	5.32	1.62	1.61	2	23	.88	5	1	0	309.1477	NEUTRAL	C18H19N3O2	C[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
160190	CHEMBL319385		0	408.44	5.69	65.92	3	0	1	6	N			4	4	2	28	.46	4	0	1	408.1119	NEUTRAL	C20H19F3N2O2S	CN(Cc1ccc(SC(F)(F)F)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160269	CHEMBL443216		0	342.82	3.68	40.62	2	0	0	4	N			3.09	3.09	2	24	.8	4	0	0	342.1135	NEUTRAL	C19H19ClN2O2	CN(Cc1ccc(Cl)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160270	CHEMBL95941		0	350.45	4.21	40.62	2	0	0	5	N			3.8	3.8	2	26	.76	4	0	0	350.1994	NEUTRAL	C22H26N2O2	CC(C)c1ccc(CN(C)C(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1
160279	CHEMBL316999		0	323.39	2.27	66.64	3	1	0	4	N		4.39	1.32	1.32	2	24	.69	5	2	0	323.1634	NEUTRAL	C19H21N3O2	CN(Cc1ccc(N)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160282	CHEMBL316908		0	333.38	2.9	64.41	3	0	0	4	N			2.16	2.16	2	25	.81	5	0	0	333.1477	NEUTRAL	C20H19N3O2	CN(Cc1ccc(cc1)C#N)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160283	CHEMBL318278		0	338.4	3	49.85	3	0	0	5	N			2.4	2.4	2	25	.79	5	0	0	338.163	NEUTRAL	C20H22N2O3	COc1ccc(CN(C)C(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1
160332	CHEMBL431424		0	365.43	2.14	69.72	3	1	0	5	N		.25	1.52	1.52	2	27	.83	6	1	0	365.1739	NEUTRAL	C21H23N3O3	CN(Cc1ccc(NC(=O)C)cc1)C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160340	CHEMBL99409		0	353.37	2.91	86.44	4	0	0	5	N			2.42	2.42	2	26	.47	7	0	0	353.1376	NEUTRAL	C19H19N3O4	CN(Cc1cccc(c1)[N+](=O)[O-])C(=O)N2[C@@H](Cc3ccccc3)CC2=O
160341	CHEMBL319173		0	323.39	2.58	62.3	3	1	0	5	N	11.49	5.32	2.13	2.12	2	24	.86	5	1	0	323.1634	NEUTRAL	C19H21N3O2	CC[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
160342	CHEMBL318052		0	309.36	2.12	62.3	3	1	0	4	N	11.49	5.32	1.62	1.61	2	23	.88	5	1	0	309.1477	NEUTRAL	C18H19N3O2	C[C@@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O
160593	CHEMBL319392		0	308.37	3.19	49.41	2	1	0	4	N	12.11		2.71	2.71	2	23	.88	4	1	0	308.1525	NEUTRAL	C19H20N2O2	C[C@@H](NC(=O)N1[C@@H](Cc2ccccc2)CC1=O)c3ccccc3
160597	CHEMBL318614		0	294.35	3.29	49.41	2	1	0	3	N	11.79	.78	2.7	2.7	2	22	.88	4	1	0	294.1368	NEUTRAL	C18H18N2O2	Cc1ccc(NC(=O)N2[C@@H](Cc3ccccc3)CC2=O)cc1
161060	CHEMBL97927		0	295.34	1.66	62.3	3	1	0	4	N	11.48	5.32	1.08	1.08	2	22	.87	5	1	0	295.1321	NEUTRAL	C17H17N3O2	O=C(NCc1ccncc1)N2[C@@H](Cc3ccccc3)CC2=O
161098	CHEMBL98466		0	295.34	1.66	62.3	3	1	0	4	N	11.68	4.89	1.17	1.17	2	22	.87	5	1	0	295.1321	NEUTRAL	C17H17N3O2	O=C(NCc1cccnc1)N2[C@@H](Cc3ccccc3)CC2=O
161099	CHEMBL317803		0	295.34	1.88	62.3	3	1	0	4	N	11.51	4.62	1.2	1.2	2	22	.88	5	1	0	295.1321	NEUTRAL	C17H17N3O2	O=C(NCc1ccccn1)N2[C@@H](Cc3ccccc3)CC2=O
161100	CHEMBL97987		0	286.37	3.09	49.41	2	1	0	3	N	12.6		2.69	2.69	1	21	.87	4	1	0	286.1681	NEUTRAL	C17H22N2O2	O=C(NC1CCCCC1)N2[C@@H](Cc3ccccc3)CC2=O
163691	CHEMBL316870		0	446.45	2.15	128.3	8	1	0	10	N	9.83		.71	.71	1	32	.33	10	1	0	446.1689	NEUTRAL	C22H26N2O8	C[C@@H]1[C@@H](N2[C@@H]([C@H](NC(=O)OCc3ccccc3)C2=O)C1=O)C(=O)OCOC(=O)C(C)(C)C
163785	CHEMBL98087		0	448.47	1.15	131.47	8	2	0	10	N	12.11		1.94	1.94	1	32	.31	10	2	0	448.1846	NEUTRAL	C22H28N2O8	C[C@H]1C(O)[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)C(C)(C)C
163805	CHEMBL97864		0	615.63	.14	191.95	10	3	1	11	N	9.44		1.25	1.25	1	44	.13	15	3	1	615.254	NEUTRAL	C29H37N5O10	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3C(O)[C@H](C)[C@@H](N3C2=O)C(=O)OCOC(=O)C(C)(C)C)c4ccccc4)C(=O)C1=O
163898	CHEMBL420093		0	490.5	1.53	137.53	9	1	0	12	N	11.95		2.07	2.07	1	35	.26	11	1	1	490.1951	NEUTRAL	C24H30N2O9	C[C@H]1C(OC(=O)C)[C@@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C(C)(C)C
164834	CHEMBL321935		0	341.36	.44	113.37	7	2	0	7	N	12.08		-1.83	-1.83	0	24	.39	8	2	0	341.1475	NEUTRAL	C16H23NO7	C[C@@H](O)[C@@H]1[C@H]2C(O)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C
164895	CHEMBL101357		0	445.47	1.56	115.37	6	3	0	4	N	4.3	12.04	.08	-2.42	3	33	.53	8	3	0	445.1638	ZWITTERION	C25H23N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCCN4)c5oc6ccccc6c5c3
164925	CHEMBL101395		0	419.43	1.47	126.86	5	4	0	5	N	4.24	11.39	-1.4	-3.9	3	31	.28	8	4	0	419.1481	ZWITTERION	C23H21N3O5	CNC(=N)c1cc(cc2c1oc3ccccc23)C4=C(N5[C@H](C4)[C@@H]([C@@H](C)O)C5=O)C(=O)O
164946	CHEMBL449404		0	405.4	1.27	140.85	5	4	0	4	N	4.24	10.79	-1.67	-4.17	3	30	.29	8	5	0	405.1325	ZWITTERION	C22H19N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=N)N)c4oc5ccccc5c4c3
164948	CHEMBL317002		0	433.46	1.68	118.07	5	3	0	5	N	4.24	11.7	-1.25	-3.74	3	32	.32	8	3	0	433.1638	ZWITTERION	C24H23N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=N)N(C)C)c4oc5ccccc5c4c3
165030	CHEMBL321280		0	431.44	1.5	115.37	6	3	0	4	N	4.3	9.56	-.25	-2.75	3	32	.54	8	3	0	431.1481	ZWITTERION	C24H21N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCN4)c5oc6ccccc6c5c3
165089	CHEMBL329734		0	457.48	1.33	102.62	4	1	0	4	N	4.23		-2.85	-2.25	4	34	.37	8	1	0	457.1638	ACID	C26H23N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(c4[n+](C)ccn4C)c5oc6ccccc6c5c3
165090	CHEMBL101548		0	459.49	.33	100.06	5	1	0	4	N	4.24		-6.63	-6.03	3	34	.45	8	1	0	459.1794	ACID	C26H25N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cc(C4=[N+](C)CCN4C)c5oc6ccccc6c5c3
201408	CHEMBL331490		0	427.53	6.15	38.77	3	0	1	10	N		.65	6.47	6.47	3	32	.29	4	0	1	427.2147	NEUTRAL	C28H29NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OCC=C)cc4
201435	CHEMBL332985		0	413.55	6.95	29.54	2	0	1	9	N		.4	7.25	7.25	3	31	.36	3	0	1	413.2355	NEUTRAL	C28H31NO2	CCCc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201447	CHEMBL434610		0	429.55	6.45	38.77	3	0	1	10	N		.37	7.08	7.08	3	32	.28	4	0	1	429.2304	NEUTRAL	C28H31NO3	COc1ccc(cc1)[C@@H]2[C@H](CCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201464	CHEMBL332996		0	297.35	3.13	38.77	3	0	0	4	N		.41	3.54	3.54	2	22	.81	4	0	0	297.1365	NEUTRAL	C18H19NO3	COc1ccc(cc1)[C@@H]2[C@H](C)C(=O)N2c3ccc(OC)cc3
201465	CHEMBL121994		0	443.58	6.9	38.77	3	0	1	11	N		.38	7.59	7.59	3	33	.24	4	0	1	443.246	NEUTRAL	C29H33NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201580	CHEMBL120853		0	354.36	2.8	95.94	5	2	0	5	N	4.3		1.92	-.91	2	26	.81	7	2	0	354.1216	ACID	C19H18N2O5	C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
201582	CHEMBL122624		0	387.47	5.31	49.77	3	1	1	7	N	10.2	.42	5.81	5.81	3	29	.56	4	1	1	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(O)cc4
201583	CHEMBL410141		0	401.5	5.53	38.77	3	0	1	8	N			6.36	6.36	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cccc(OC)c4
201584	CHEMBL331171		0	417.56	6.09	54.84	3	0	1	8	N		.28	6.15	6.15	3	30	.33	3	0	1	417.1762	NEUTRAL	C26H27NO2S	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(SC)cc4
201585	CHEMBL433186		0	401.5	5.53	38.77	3	0	1	8	N		.33	5.99	5.99	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4cccc(OC)c4
201605	CHEMBL122282		0	128.13	-.71	49.41	2	1	0	0	Y	13.08		-1.27	-1.27	0	9	.44	4	1	0	128.0586	NEUTRAL	C5H8N2O2	CNC(=O)N1CCC1=O
201608	CHEMBL332366		0	340.33	2.34	95.94	5	2	0	5	N	4.3		1.38	-1.44	2	25	.82	7	2	0	340.1059	ACID	C18H16N2O5	OC(=O)c1ccc(O[C@@H]2CC(=O)N2C(=O)NCc3ccccc3)cc1
201676	CHEMBL431480		0	401.5	5.53	38.77	3	0	1	8	N		.33	5.99	5.99	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4cccc(OC)c4
201683	CHEMBL123237		0	186.17	-.67	75.71	4	1	0	2	N	12.82		-1.46	-1.46	0	13	.46	6	1	0	186.0641	NEUTRAL	C7H10N2O4	CNC(=O)N1[C@@H](CC1=O)OC(=O)C
201684	CHEMBL122963		0	200.19	-.32	75.71	4	1	0	3	N	12.83		-.95	-.95	0	14	.5	6	1	0	200.0797	NEUTRAL	C8H12N2O4	CCNC(=O)N1[C@@H](CC1=O)OC(=O)C
201685	CHEMBL124107		0	228.25	.66	75.71	4	1	0	5	N	12.82		.07	.07	0	16	.43	6	1	0	228.111	NEUTRAL	C10H16N2O4	CCCCNC(=O)N1[C@@H](CC1=O)OC(=O)C
201689	CHEMBL122999		0	416.47	5.44	75.36	4	0	1	8	N			5.64	5.64	3	31	.28	6	0	1	416.1736	NEUTRAL	C25H24N2O4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)[N+](=O)[O-]
201726	CHEMBL123533		0	403.54	5.91	68.34	3	1	1	7	N	6.4	.12	5.95	5.05	3	29	.39	3	0	1	403.1606	ACID	C25H25NO2S	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(S)cc4
201727	CHEMBL122733		0	449.56	5.08	72.06	4	0	1	8	N			5.16	5.16	3	32	.45	5	0	1	449.1661	NEUTRAL	C26H27NO4S	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C
201732	CHEMBL122618		0	407.55	6.21	38.77	3	0	1	8	N		.38	7.04	7.04	2	30	.49	4	0	1	407.246	NEUTRAL	C26H33NO3	COc1ccc(cc1)[C@@H]2[C@H](CCCC3CCCCC3)C(=O)N2c4ccc(OC)cc4
201743	CHEMBL122408		0	129.11	-.65	55.4	3	1	0	2	Y	13.41		-.99	-.99	0	9	.4	4	1	0	129.0426	NEUTRAL	C5H7NO3	CC(=O)OC1CC(=O)N1
201753	CHEMBL122814		0	389.46	5.76	29.54	2	0	1	7	N		.19	6.08	6.08	3	29	.48	3	0	1	389.1791	NEUTRAL	C25H24FNO2	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(F)cc4
201941	CHEMBL333330		0	328.36	-.22	141.26	6	1	0	3	N	2.36	2.07	1.14	-2.59	1	21	.76	7	1	0	328.0188	ACID	C12H12N2O5S2	C[C@]1(\C=C\c2cncs2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O
201946	CHEMBL333078	Ro-481220	0	270.26	-.61	123.91	6	1	0	2	N	2.2		.62	-3.12	0	18	.53	7	1	0	270.031	ACID	C10H10N2O5S	C[C@]1(\C=C/C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
202018	CHEMBL122983		0	394.46	4.46	75.71	4	1	0	6	N	12.68		3.27	3.27	2	29	.58	6	1	0	394.1893	NEUTRAL	C23H26N2O4	C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)C(C)(C)C)N(C(=O)NCc3ccccc3)C1=O
202042	CHEMBL333734		0	276.29	1.38	75.71	4	1	0	4	N	12.69		.71	.71	1	20	.67	6	1	0	276.111	NEUTRAL	C14H16N2O4	C[C@H]1[C@@H](OC(=O)C)N(C(=O)NCc2ccccc2)C1=O
202043	CHEMBL123455		0	262.26	1.37	75.71	4	1	0	3	N	11.78		.52	.52	1	19	.66	6	1	0	262.0954	NEUTRAL	C13H14N2O4	C[C@H]1[C@@H](OC(=O)C)N(C(=O)Nc2ccccc2)C1=O
202044	CHEMBL333117		0	292.29	1.48	95.94	5	2	0	4	N	4.3		.61	-2.21	1	21	.82	7	2	0	292.1059	ACID	C14H16N2O5	CC(C)NC(=O)N1[C@@H](CC1=O)Oc2ccc(cc2)C(=O)O
202138	CHEMBL334176		0	326.3	2.33	95.94	5	2	0	4	N	4.3		1.2	-1.62	2	24	.84	7	2	0	326.0903	ACID	C17H14N2O5	OC(=O)c1ccc(O[C@@H]2CC(=O)N2C(=O)Nc3ccccc3)cc1
202166	CHEMBL123589		0	262.26	1.37	75.71	4	1	0	3	N	11.78		.52	.52	1	19	.66	6	1	0	262.0954	NEUTRAL	C13H14N2O4	C[C@@H]1[C@@H](OC(=O)C)N(C(=O)Nc2ccccc2)C1=O
202182	CHEMBL122575		0	354.36	2.8	95.94	5	2	0	5	N	4.3		1.92	-.91	2	26	.81	7	2	0	354.1216	ACID	C19H18N2O5	C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O
202203	CHEMBL122071		0	214.22	.06	75.71	4	1	0	3	N	12.52		-.6	-.6	0	15	.53	6	1	0	214.0954	NEUTRAL	C9H14N2O4	CC(C)NC(=O)N1[C@@H](CC1=O)OC(=O)C
202213	CHEMBL331459		0	394.46	4.46	75.71	4	1	0	6	N	12.68		3.27	3.27	2	29	.58	6	1	0	394.1893	NEUTRAL	C23H26N2O4	C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)C(C)(C)C)N(C(=O)NCc3ccccc3)C1=O
202233	CHEMBL122296		0	276.29	1.38	75.71	4	1	0	4	N	12.69		.71	.71	1	20	.67	6	1	0	276.111	NEUTRAL	C14H16N2O4	C[C@@H]1[C@@H](OC(=O)C)N(C(=O)NCc2ccccc2)C1=O
202236	CHEMBL331210		0	262.26	.92	75.71	4	1	0	4	N	12.68		.17	.17	1	19	.65	6	1	0	262.0954	NEUTRAL	C13H14N2O4	CC(=O)O[C@@H]1CC(=O)N1C(=O)NCc2ccccc2
202470	CHEMBL123029		0	318.3	-.92	152.44	7	2	0	5	N	2.38		.22	-3.51	0	21	.49	9	3	0	318.0522	ACID	C11H14N2O7S	C[C@]1(\C=C\COC(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
202500	CHEMBL124960		0	287.29	-.76	117.2	6	1	0	3	N	2.34		.58	-3.15	0	19	.54	7	1	0	287.0464	ACID	C11H13NO6S	CC(=O)\C=C/[C@@]1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
202501	CHEMBL124961		0	288.28	-1.49	143.22	6	2	0	3	N	2.34		-.11	-3.84	0	19	.48	8	3	0	288.0416	ACID	C10H12N2O6S	C[C@]1(\C=C/C(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
202724	CHEMBL122741		0	404.39	-1.94	155.96	9	1	0	7	N	3.8		-2.86	-6.44	0	27	.38	11	1	1	404.089	ACID	C15H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C(C)S2(=O)=O)C(=O)N(C)CC(=O)O
202759	CHEMBL421645		0	359.39	-.44	115.43	7	0	0	6	N			-1.06	-1.06	0	24	.47	8	0	0	359.1039	NEUTRAL	C15H21NO7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
202760	CHEMBL123761		0	475.5	-.74	204.55	12	1	1	9	N	2.52		-1.63	-5.34	1	31	.27	13	1	1	475.0832	ACID	C16H21N5O8S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C
202830	CHEMBL123238		0	524.54	1.09	173.98	10	2	1	11	N	3.81		-.48	-4.04	1	36	.32	12	2	1	524.1465	ACID	C23H28N2O10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C
202930	CHEMBL122209		0	317.32	-.28	126.43	7	1	0	5	N	2.23		1.8	-1.94	0	21	.42	8	1	0	317.0569	ACID	C12H15NO7S	CCOC(=O)\C=C/[C@@]1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
202979	CHEMBL123481		0																					C15H17N2O5S.CF3O3S	C[C@]1(\C=C\C[n+]2ccccc2)[C@@H](N3[C@@H](CC3=O)S1(=O)=O)C(=O)O.[O-]S(=O)(=O)C(F)(F)F
203139	CHEMBL333759		0	515.52	-1.77	216.73	12	2	2	6	N	3.71		-3.56	-7.14	0	34	.3	14	2	1	515.0781	ACID	C18H21N5O9S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4C(=O)O
203146	CHEMBL421463		0	545.59	-1.21	205.73	12	1	2	9	N	7.69		-2.25	-2.42	0	36	.21	14	1	1	545.125	NEUTRAL	C20H27N5O9S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C
203226	CHEMBL122592		0	433.43	-.58	161.95	10	1	0	10	N	4.38		-.79	-3.74	0	29	.35	11	1	1	433.1043	ACID	C17H23NO10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)CCC(=O)O)CS2(=O)=O)C(=O)OC(C)(C)C
203309	CHEMBL333451		0	481.48	-.74	167.99	9	2	0	9	N	3.8		-2.1	-5.68	1	33	.43	12	2	1	481.1155	ACID	C20H23N3O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)NCc3ccccc3)CS2(=O)=O)C(=O)N(C)CC(=O)O
203310	CHEMBL124606		0	452.44	-.65	155.97	9	1	0	8	N	3.8		-1.62	-5.2	1	31	.4	11	1	1	452.089	ACID	C19H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccccc3)CS2(=O)=O)C(=O)N(C)CC(=O)O
203369	CHEMBL332778		0	494.47	.14	184.03	10	2	0	9	N	3.73		-1.29	-6.04	1	34	.35	12	2	1	494.0995	ACID	C21H22N2O10S	CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccc(cc3)C(=O)O)CS2(=O)=O)C(=O)N(C)CC(=O)O
203370	CHEMBL122041		0	388.39	-1.16	146.73	8	1	0	7	N	3.8		-2.79	-6.37	0	26	.42	10	1	0	388.094	ACID	C15H20N2O8S	CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)O
203374	CHEMBL123475		0	441.48	-.58	167.85	9	1	0	7	N	3.8	2.83	-2.42	-6	1	29	.43	10	1	0	441.0664	ACID	C17H19N3O7S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)N(C)CC(=O)O
203375	CHEMBL332845		0	475.47	-2.81	176.27	10	1	0	10	N	4.3		-4.28	-7.45	0	32	.26	13	1	1	475.1261	ACID	C18H25N3O10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)CC(=O)N(C)CCC(=O)O
203386	CHEMBL122500		0	251.67	1.26	57.61	3	1	0	1	Y	4.08		-.28	-3.13	1	17	.6	4	1	0	251.0349	ACID	C12H10ClNO3	OC(=O)c1ccc2C(Cl)CC3CC(=O)N3c2c1
203387	CHEMBL338512		0	284.11	1.9	57.61	3	1	0	2	Y	4.25		1.25	-1.6	1	16	.67	4	1	0	282.9844	ACID	C11H10BrNO3	Cc1ccc(cc1N2CC(Br)C2=O)C(=O)O
203405	CHEMBL122225		0	416.4	-2.02	155.96	9	1	0	6	N	4.35		-3.8	-6.77	0	28	.38	11	1	1	416.089	ACID	C16H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC(C3)C(=O)O
203409	CHEMBL125882		0	388.39	-2.43	138.89	8	1	0	5	N			-4.09	-4.09	0	26	.41	10	1	0	388.094	NEUTRAL	C15H20N2O8S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC(O)C3
203410	CHEMBL435611		0	466.46	-.74	155.96	9	1	0	9	N	3.78		-1.77	-5.33	1	32	.37	11	1	1	466.1046	ACID	C20H22N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(CC(=O)O)Cc3ccccc3
203417	CHEMBL331498		0	489.48	-2.36	216.73	12	2	1	7	N	3.8		-3.58	-7.32	0	32	.28	14	2	1	489.0624	ACID	C16H19N5O9S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CC(=O)O
203436	CHEMBL333570		0	432.4	-2.81	176.19	10	2	0	6	N	3.5		-3.93	-7.45	0	29	.33	12	2	1	432.0839	ACID	C16H20N2O10S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CC(O)CC3C(=O)O
203517	CHEMBL123153		0	471.51	-1.39	179.43	10	1	0	5	N	7.69		-3.25	-3.42	0	31	.37	12	1	1	471.0882	NEUTRAL	C17H21N5O7S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4
203543	CHEMBL331287		0	409.41	1.02	135.66	8	1	0	7	N	4.1		-.86	-3.78	1	28	.52	9	1	0	409.0831	ACID	C18H19NO8S	CCC1=C(N2[C@@H]([C@@H](OC)C2=O)S(=O)(=O)C1)C(=O)OCc3ccc(cc3)C(=O)O
203544	CHEMBL121860		0	451.45	1.02	152.72	9	1	0	9	N	4.1		-1.12	-4.04	1	31	.43	10	1	0	451.0937	ACID	C20H21NO9S	CC[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OCc3ccc(cc3)C(=O)O
203551	CHEMBL431677		0	503.51	-2.12	216.73	12	2	2	8	N	4.37		-3.78	-7.06	0	33	.27	14	2	1	503.0781	ACID	C17H21N5O9S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N(C)CCC(=O)O
203584	CHEMBL340462		0	474.51	-.47	185.42	11	1	1	7	N	7.69		-1.13	-1.31	0	31	.29	12	1	1	474.0879	NEUTRAL	C17H22N4O8S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)OC(C)(C)C
203622	CHEMBL332235		0	528.53	1.08	155.97	9	1	1	9	N	3.73		-.3	-3.33	2	37	.37	11	1	1	528.1203	ACID	C25H24N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)c3ccc(cc3)C(=O)O)CS2(=O)=O)C(=O)N(C)Cc4ccccc4
203629	CHEMBL334097		0	446.46	-2.12	198.56	11	1	1	7	N	3.8	.66	-3.81	-7.39	1	29	.36	13	1	1	446.0678	ACID	C14H18N6O7S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)N(C)CC(=O)O
203631	CHEMBL434635		0	546.57	-1.48	224.86	13	1	2	11	N	2.52		-2.74	-6.45	1	36	.19	15	1	1	546.1203	ACID	C19H26N6O9S2	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3CC(=O)O)CS2(=O)=O)C(=O)N(C)CC(=O)OC(C)(C)C
203980	CHEMBL125999		0	223.2	1.49	57.61	3	1	0	2	Y	4.25		.64	-2.21	1	16	.77	4	1	0	223.0645	ACID	C11H10FNO3	Cc1ccc(cc1N2CC(F)C2=O)C(=O)O
203998	CHEMBL333494		0	217.22	1.28	57.61	3	1	0	1	Y	4.24		-.12	-2.88	1	16	.72	4	1	0	217.0739	ACID	C12H11NO3	OC(=O)c1ccc2CCC3CC(=O)N3c2c1
204057	CHEMBL124880		0	205.21	1.21	57.61	3	1	0	2	Y	4.25		.66	-2.09	1	15	.74	4	1	0	205.0739	ACID	C11H11NO3	Cc1ccc(cc1N2CCC2=O)C(=O)O
204092	CHEMBL125658		0	235.21	.99	57.61	3	1	0	1	Y	4.05		-.19	-3.13	1	17	.74	4	1	0	235.0645	ACID	C12H10FNO3	OC(=O)c1ccc2C(F)CC3CC(=O)N3c2c1
206802	CHEMBL125870		0	638.72	.04	332.16	15	6	3	11	N	2.38	2.34	-4.59	-5.02	2	42	.05	16	9	2	638.1274	ACID	C23H28N9O7S3	CC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207004	CHEMBL127934		0	666.77	1.02	332.16	15	6	3	13	N	2.38	2.34	-4.27	-4.7	2	44	.04	16	9	2	666.1587	ACID	C25H32N9O7S3	CCCC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207080	CHEMBL127315		0	650.73	.18	332.16	15	6	3	11	N	2.38	2.34	-2.59	-3.02	2	43	.05	16	9	2	650.1274	ACID	C24H28N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3C4CC4)\c5cnc(N)s5)C(=O)O
207081	CHEMBL339520		0	652.75	.56	332.16	15	6	3	12	N	2.38	2.34	-4.48	-4.91	2	43	.05	16	9	2	652.143	ACID	C24H30N9O7S3	CCC[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207099	CHEMBL125409		0	607.68	.89	289.13	14	4	2	10	N	2.73	2.34	1.01	-3.76	2	40	.1	14	5	1	607.0978	ACID	C23H25N7O7S3	Cc1cc(C)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)n1
207100	CHEMBL126720		0	594.64	.12	315.15	15	5	2	10	N	2.39	3.81	.07	-4.7	2	39	.08	15	7	2	594.0774	ACID	C21H22N8O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nccc(N)n3)\c4cnc(N)s4)C(=O)O
207101	CHEMBL125736		0	595.63	.62	309.36	15	5	2	10	N	1.28	6.64	-.65	-5.68	2	39	.08	15	6	2	595.0614	ACID	C21H21N7O8S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nccc(O)n3)\c4cnc(N)s4)C(=O)O
207121	CHEMBL126358		0	624.69	-.31	332.16	15	6	3	10	N	2.38	2.34	-4.5	-4.93	2	41	.05	16	9	2	624.1117	ACID	C22H26N9O7S3	C[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207122	CHEMBL127403		0	622.72	.95	280.12	13	4	2	10	N	2.48	2.34	-2.03	-2.45	2	41	.07	14	5	1	622.1212	ACID	C24H28N7O7S3	Cc1cc(C)[n+](C)c(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)n1
207129	CHEMBL123896		0	639.71	-.8	344.19	16	7	3	11	N	2.37	2.34	-3.83	-4.25	2	42	.04	17	10	2	639.1226	ACID	C22H27N10O7S3	CN[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207130	CHEMBL123689		0	625.68	-1.01	358.17	16	7	3	10	N	2.37	2.34	-4.2	-4.62	2	41	.03	17	11	2	625.107	ACID	C21H25N10O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3N)\c4cnc(N)s4)C(=O)O
207137	CHEMBL125245		0	609.66	-.09	341.17	16	6	3	10	N	2.38	5.23	-.52	-5.27	2	40	.07	16	9	2	609.0883	ACID	C21H23N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)n3)\c4cnc(N)s4)C(=O)O
207172	CHEMBL127316		0	662.74	1.18	297.3	14	5	2	11	N	2.42	2.34	-1.14		3	44	.05	16	6	2	662.1274	ACID	C25H28N9O7S3	CNc1cc2[n+](ccn2C)c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)n1
207202	CHEMBL129002		0	662.74	.98	311.29	14	5	2	11	N	2.42	2.34	-1.66		3	44	.05	16	7	2	662.1274	ACID	C25H28N9O7S3	CCn1cc[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12
207208	CHEMBL338167		0	685.77	2.12	306.14	14	5	2	11	N	2.38	2.34	-1.37	-1.79	3	46	.05	15	7	2	685.1321	ACID	C28H29N8O7S3	C[n+]1c(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)nc(N)cc1c5ccccc5
207243	CHEMBL338128		0	664.72	-.1	350.2	16	6	3	10	N	2.36	2.34	-2.31		3	44	.04	18	9	2	664.1179	ACID	C23H26N11O7S3	Cn1c(N)n[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12
207265	CHEMBL332878		0	609.68	.31	306.14	14	5	2	10	N	2.39	2.34	-3.18	-3.61	2	40	.06	15	7	2	609.1008	ACID	C22H25N8O7S3	C[n+]1ccc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207289	CHEMBL124851		0	699.8	2.29	306.14	14	5	2	12	N	2.39	2.34	-1.59	-2.01	3	47	.05	15	7	2	699.1478	ACID	C29H31N8O7S3	C[n+]1cc(Cc2ccccc2)c(N)nc1SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O
207304	CHEMBL414240		0	685.77	1.83	306.14	14	5	2	11	N	2.38	2.34	-1.43	-1.85	3	46	.05	15	7	2	685.1321	ACID	C28H29N8O7S3	C[n+]1cc(c(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)c5ccccc5
207317	CHEMBL127526		0	579.63	.32	289.13	14	4	2	10	N	2.63	2.34	.39	-4.38	2	38	.1	14	5	1	579.0665	ACID	C21H21N7O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3ncccn3)\c4cnc(N)s4)C(=O)O
207318	CHEMBL127381		0	611.63	.92	329.59	16	6	3	10	N	1.07	8.74	-1.77	-7.3	2	40	.07	16	7	2	611.0563	ZWITTERION	C21H21N7O9S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(O)cc(O)n3)\c4cnc(N)s4)C(=O)O
207323	CHEMBL127838		0	664.76	1	332.16	15	6	3	10	N	2.38	2.34	-1.75	-2.17	2	44	.04	16	9	2	664.143	ACID	C25H30N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)c4CCCCc4[n+]3N)\c5cnc(N)s5)C(=O)O
207324	CHEMBL127215		0	650.73	.54	332.16	15	6	3	10	N	2.38	2.34	-2.27	-2.7	2	43	.04	16	9	2	650.1274	ACID	C24H28N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)c4CCCc4[n+]3N)\c5cnc(N)s5)C(=O)O
207325	CHEMBL421465		0	610.67	-.38	332.16	15	6	3	10	N	2.37	2.34	-2.87	-3.3	2	40	.04	16	9	2	610.0961	ACID	C21H24N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc[n+]3N)\c4cnc(N)s4)C(=O)O
207354	CHEMBL340841		0	677.76	.85	324.18	15	5	2	10	N	2.37	2.34	-1.47		3	45	.05	17	7	2	677.1383	ACID	C25H29N10O7S3	Cc1n[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)c(C)c2n1C
207391	CHEMBL330877		0	663.73	.59	324.18	15	5	2	10	N	2.36	2.34	-2.28		3	44	.05	17	7	2	663.1226	ACID	C24H27N10O7S3	Cc1c(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]5ncn(C)c15
207395	CHEMBL124037		0	652.75	.6	318.17	15	6	3	12	N	2.39	2.34	-4.02	-4.44	2	43	.05	16	8	2	652.143	ACID	C24H30N9O7S3	CCNc1cc(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]1C
207396	CHEMBL126944		0	676.77	1.54	288.51	14	4	2	11	N	2.41	2.34	-1.18		3	45	.06	16	5	1	676.143	ACID	C26H30N9O7S3	CN(C)c1cc2[n+](ccn2C)c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)n1
207456	CHEMBL123610		0	639.7	.42	315.37	15	5	2	11	N	2.36	2.34	-3.08	-3.5	2	42	.06	16	7	2	639.1114	ACID	C23H27N8O8S3	COc1cc(N)nc(SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O)[n+]1C
207476	CHEMBL330555		0	714.82	2.24	332.16	15	6	3	11	N	2.36	2.34	-1.58	-2.01	3	48	.04	16	9	2	714.1587	ACID	C29H32N9O7S3	Cc1cccc(C)c1[n+]2c(N)cc(N)nc2SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O
207477	CHEMBL124857		0	714.82	2.24	332.16	15	6	3	11	N	2.37	2.34	-1.58	-2.01	3	48	.04	16	9	2	714.1587	ACID	C29H32N9O7S3	Cc1ccc(c(C)c1)[n+]2c(N)cc(N)nc2SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O
207478	CHEMBL124978		0	721.21	1.93	332.16	15	6	3	11	N	2.36	2.34	-2.01	-2.43	3	47	.04	16	9	2	720.0884	ACID	C27H27ClN9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccc(Cl)cc4)\c5cnc(N)s5)C(=O)O
207479	CHEMBL123860		0	594.66	.52	280.12	13	4	2	10	N	2.48	2.34	-2.87	-3.29	2	39	.07	14	5	1	594.0899	ACID	C22H24N7O7S3	C[n+]1cccnc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207505	CHEMBL338749		0	664.71	.51	331.52	15	6	3	10	N	2.4	2.34	-2.81		3	44	.04	17	8	2	664.1066	ACID	C24H26N9O8S3	Cn1c(O)c[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12
207545	CHEMBL125048		0	626.66	.7	320.58	15	6	3	10	N	-1.54	6.7	-3.72	-6.01	2	41	.05	16	7	2	626.0798	ACID	C22H24N7O9S3	C[n+]1c(O)cc(O)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
207607	CHEMBL124996		0	649.7	.11	324.18	15	5	2	10	N	2.36	2.34	-2.52		3	43	.05	17	7	2	649.107	ACID	C23H25N10O7S3	Cn1cn[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(N)cc12
207609	CHEMBL123509		0	718.8	1.23	297.74	15	4	2	11	N	2.42	2.34	-1.4		3	48	.05	17	5	1	718.1536	ACID	C28H32N9O8S3	Cn1cc[n+]2c(SCC3=C(N4C(SC3)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5cnc(N)s5)C4=O)C(=O)O)nc(cc12)N6CCOCC6
207625	CHEMBL124919		0	702.76	1.03	352.39	16	7	3	11	N	2.36	2.34	-3.31	-3.74	3	47	.04	17	10	2	702.1223	ACID	C27H28N9O8S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccc(O)cc4)\c5cnc(N)s5)C(=O)O
207626	CHEMBL330899		0	686.76	1.27	332.16	15	6	3	11	N	2.37	2.34	-2.68	-3.1	3	46	.04	16	9	2	686.1274	ACID	C27H28N9O7S3	CC(C)(O\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nc(N)cc(N)[n+]3c4ccccc4)\c5cnc(N)s5)C(=O)O
207627	CHEMBL332672		0	650.73	.18	332.16	15	6	3	11	N	2.37	2.34	-3.03	-3.45	2	43	.05	16	9	2	650.1274	ACID	C24H28N9O7S3	C\C=C\[n+]1c(N)cc(N)nc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4cnc(N)s4)C3=O)C(=O)O
208377	CHEMBL124701		0	366.37	-1.7	157.25	7	4	0	7	N	4.45	10.51	-4.27	-6.77	0	26	.24	10	5	0	366.1539	ZWITTERION	C16H22N4O6	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)COC(=O)N
208413	CHEMBL339024		0	653.56	-1.95	362.64	17	8	3	10	N	-.24	1.32	.18	-4.99	3	44	.04	21	9	2	653.0595	ACID	C21H19N9O12S2	C[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)NNC(=O)c2nc3cc(O)c(O)cc3nc2C(=O)O)\c4csc(N)n4)C(=O)N1S(=O)(=O)O
208414	CHEMBL445378		0	652.62	-1.24	319.26	15	6	3	11	N	2.89	11.4	-1.81	-5.57	2	44	.09	20	7	2	652.1118	ZWITTERION	C22H24N10O10S2	CN1C(=O)N(N=C1c2cc(O)c(O)cn2)S(=O)(=O)NC(=C)N3C[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O
208516	CHEMBL332833		0	695.72	-1.06	365.25	17	6	3	11	N	2.36	1.95	-.46	-5.47	2	45	.07	17	7	2	695.0233	ACID	C24H21N7O10S4	Cc1nc(SCC2=C(N3[C@H](CS2)[C@H](NC(=O)\C(=N/OCC4=CC(=O)C(=CN4O)O)\c5csc(N)n5)C3=O)C(=O)O)sc1C(=O)O
208517	CHEMBL338086		0	565.53	.33	278.65	13	6	3	8	N	-.23	1.46	.49	-4.09	3	38	.07	15	7	2	565.0573	ACID	C21H19N5O10S2	C[C@@H]1[C@H](NC(=O)\C(=N/OCc2cc3cc(O)c(O)cc3cc2C(=O)O)\c4csc(N)n4)C(=O)N1S(=O)(=O)O
208537	CHEMBL125785		0	460.53	-.83	194.07	7	2	0	7	N	4.05		-4.98	-4.38	2	31	.4	9	3	0	460.0875	ACID	C20H20N4O5S2	C[C@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](CC(=O)N)cc4
208885	CHEMBL127145		0	280.32	-3.36	89.87	5	3	0	3	N	4.4	10.33	-3.2	-5.7	0	20	.47	6	3	0	280.1423	ZWITTERION	C14H20N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCNCC3
208897	CHEMBL125355		0	266.29	-3.75	89.87	5	3	0	3	N	4.39	10.31	-3.25	-5.75	0	19	.46	6	3	0	266.1267	ZWITTERION	C13H18N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@H]3CCNC3
208898	CHEMBL126612		0	266.29	-3.75	89.87	5	3	0	3	N	4.39	10.31	-3.25	-5.75	0	19	.46	6	3	0	266.1267	ZWITTERION	C13H18N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCNC3
208929	CHEMBL338188		0	266.29	-3.75	89.87	5	3	0	3	N	4.39	10.31	-3.25	-5.75	0	19	.46	6	3	0	266.1267	ZWITTERION	C13H18N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCNC3
208930	CHEMBL126532		0	252.27	-4.2	89.87	5	3	0	3	N	4.3	10.97	-3.3	-5.8	0	18	.44	6	3	0	252.111	ZWITTERION	C12H16N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CNC3
208987	CHEMBL338251		0	307.34	-1.07	93.44	6	2	0	4	N	4.45	12.16	-6.24	-8.74	0	22	.39	7	2	0	307.1532	ZWITTERION	C15H21N3O4	C\N=C\N1CC[C@H](C1)C2=C(N3[C@H](C2)[C@@H]([C@@H](C)O)C3=O)C(=O)O
209014	CHEMBL128025		0	323.34	-1.87	125.16	6	4	0	5	N	4.45	14.23	-4.36	-6.86	0	23	.27	8	4	0	323.1481	ZWITTERION	C15H21N3O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CO
209015	CHEMBL127297		0	333.38	-.74	93.44	6	2	0	4	N	4.45	11.21	-3.29	-5.79	0	24	.66	7	2	0	333.1689	ZWITTERION	C17H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C4=NCCC4
209018	CHEMBL126428		0	307.34	-1.2	104.93	5	3	0	4	N	4.45	12.75	-3.52	-6.02	0	22	.34	7	3	0	307.1532	ZWITTERION	C15H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)C
209032	CHEMBL127889		0	293.32	-1.28	104.93	5	3	0	4	N	4.45	11.85	-3.65	-6.15	0	21	.34	7	3	0	293.1376	ZWITTERION	C14H19N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C=N
209038	CHEMBL339616		0	350.37	-2.01	148.01	6	4	0	6	N	4.45	11.08	-4.77	-7.27	0	25	.25	9	5	0	350.159	ZWITTERION	C16H22N4O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CC(=O)N
209039	CHEMBL126186		0	365.38	-2.35	160.04	6	5	0	6	N	4.45	14.45	-4.46	-6.96	0	26	.2	10	6	1	365.1699	ZWITTERION	C16H23N5O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)[C@@H]3CCN(C3)C(=N)CNC(=O)N
209067	CHEMBL339323	Panipenem	0	339.41	-1.42	130.22	6	3	0	5	N	4.3	12.62	-2.85	-5.35	0	23	.32	7	3	0	339.1253	ZWITTERION	C15H21N3O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C
209105	CHEMBL125740		0	280.32	-3.3	89.87	5	3	0	3	N	4.39	10.25	-2.81	-5.31	0	20	.47	6	3	0	280.1423	ZWITTERION	C14H20N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3CCCNC3
209106	CHEMBL339738		0	320.38	-2.37	89.87	5	3	0	4	N	4.38	11.79	-1.84	-4.34	0	23	.5	6	3	0	320.1736	ZWITTERION	C17H24N2O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)\C(=C\[C@@]3(C)CCCN3)\C
212365	CHEMBL128979		0	376.4	1.42	85.38	6	0	0	8	N			2.06	2.06	1	27	.5	8	0	0	376.1634	NEUTRAL	C19H24N2O6	CC(C)(C)OC(=O)N1CCC2C1C(=O)N2OCC(=O)OCc3ccccc3
213964	CHEMBL424075		0	563.6	3.51	145.99	9	4	1	10	N	2.78	.33	2.7	-1.01	3	41	.27	10	4	0	563.2155	ACID	C31H33NO9	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4
213965	CHEMBL414146		0	549.61	3.38	128.92	8	4	1	10	N	12.8	.33	2.98	2.98	3	40	.28	9	4	0	549.2363	NEUTRAL	C31H35NO8	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4
213966	CHEMBL441285		0	563.64	3.79	117.92	8	3	1	11	N	12.89	.4	4.26	4.26	3	41	.3	9	3	0	563.2519	NEUTRAL	C32H37NO8	CO[C@H]1O[C@H](COc2ccc(cc2)[C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c5ccc(OC)cc5)[C@@H](O)[C@H](O)[C@H]1O
213989	CHEMBL128130		0	577.62	3.73	134.99	9	3	1	11	N	12.57	.33	4.49	4.49	3	42	.23	10	3	0	577.2312	NEUTRAL	C32H35NO9	COC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c5ccc(OC)cc5)[C@H](O)[C@@H](O)[C@@H]1O
214107	CHEMBL407089		0	910.1	11.35	84.92	8	0	2	22	N		.33	11.19	11.19	7	68	.06	9	0	1	909.4241	NEUTRAL	C59H59NO8	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O[C@@H]5O[C@H](COCc6ccccc6)[C@@H](OCc7ccccc7)[C@H](OCc8ccccc8)[C@H]5OCc9ccccc9)cc4
214341	CHEMBL131139		0	301.36	.77	89.13	5	0	0	3	N			-1.38	-1.38	0	20	.72	6	0	0	301.0984	NEUTRAL	C13H19NO5S	CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)C(C)(C)C
214373	CHEMBL339802		0	321.35	.9	89.13	5	0	0	3	N			-1.02	-1.02	1	22	.61	6	0	0	321.0671	NEUTRAL	C15H15NO5S	CO[C@@H]1C2N(C1=O)C(=C(C)CS2(=O)=O)C(=O)c3ccccc3
214691	CHEMBL128519		0	419.91	1.06	148.79	8	0	0	5	N		.66	-1.94	-1.94	1	26	.39	9	0	0	419.0489	NEUTRAL	C14H18ClN5O4S2	Cn1nnnc1SCC2=C(N3C([C@@H](Cl)C3=O)S(=O)(=O)C2)C(=O)C(C)(C)C
214707	CHEMBL131191		0	401.47	2.36	115.43	7	0	0	6	N			.08	.08	0	27	.5	8	0	0	401.1508	NEUTRAL	C18H27NO7S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)C(C)(C)C)S2(=O)=O)C(=O)C(C)(C)C
214717	CHEMBL336570		0	744.86	3.21	247.95	14	1	2	16	N		10.15	1.85	-1.47	3	50	.13	15	1	1	744.1706	BASE	C32H36N6O9S3	CO[C@@H]1[C@@H]2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)SCC(NC(=O)OC(C)(C)C)C(=O)OC(c4ccccc4)c5ccccc5
214721	CHEMBL131055		0	363.81	.86	106.2	6	0	0	5	N			-1.54	-1.54	0	23	.41	7	0	0	363.0543	NEUTRAL	C14H18ClNO6S	CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
214722	CHEMBL131584		0	335.8	.89	89.13	5	0	0	4	N			-.65	-.65	0	21	.56	6	0	0	335.0594	NEUTRAL	C13H18ClNO5S	COCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
214723	CHEMBL334977		0	305.78	1.57	79.9	4	0	0	2	N			-1.18	-1.18	0	19	.57	5	0	0	305.0489	NEUTRAL	C12H16ClNO4S	CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)C(C)(C)C
214737	CHEMBL131938		0	477.53	2.43	132.5	8	0	0	9	N			.01	.01	1	33	.3	9	0	0	477.1457	NEUTRAL	C23H27NO8S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)CCC(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C
214739	CHEMBL129195		0	359.39	.81	115.43	7	0	0	5	N			-1.2	-1.2	0	24	.53	8	0	0	359.1039	NEUTRAL	C15H21NO7S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)C)S2(=O)=O)C(=O)C(C)(C)C
214760	CHEMBL337863		0	431.55	1.9	168.44	8	0	0	5	N			-.25	-.25	1	27	.64	8	0	0	431.0643	NEUTRAL	C16H21N3O5S3	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnc(C)s3)S2(=O)=O)C(=O)C(C)(C)C
214761	CHEMBL132327		0	477.94	1.1	175.09	10	0	0	7	N		.45	-.51	-.51	1	30	.31	11	0	1	477.0544	NEUTRAL	C16H20ClN5O6S2	CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C
214762	CHEMBL132381		0	419.91	1.81	148.79	8	0	0	4	N		.45	-.31	-.31	1	26	.53	9	0	0	419.0489	NEUTRAL	C14H18ClN5O4S2	CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C
214763	CHEMBL338920		0	415.49	1.02	158.02	9	0	0	5	N		.45	-.46	-.46	1	27	.64	10	0	0	415.0984	NEUTRAL	C15H21N5O5S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C
214781	CHEMBL422261		0	592.64	2.21	202.49	12	1	2	9	N	7.78		.19	.04	1	40	.25	13	1	1	592.1298	NEUTRAL	C25H28N4O9S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccc(CSC4=NC(=O)C(=O)NN4C)cc3)S2(=O)=O)C(=O)C(C)(C)C
214784	CHEMBL132393		0	435.48	1.14	158.02	9	0	0	5	N		.45	-.1	-.1	2	29	.5	10	0	0	435.0671	NEUTRAL	C17H17N5O5S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)c4ccccc4
214808	CHEMBL127439		0	325.77	1.7	79.9	4	0	0	2	N			-.82	-.82	1	21	.47	5	0	0	325.0176	NEUTRAL	C14H12ClNO4S	CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c3ccccc3
214814	CHEMBL128373		0	458.51	.77	176.19	10	1	0	5	N	7.55		-1.03	-1.26	0	30	.46	11	1	1	458.093	NEUTRAL	C17H22N4O7S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)C(C)(C)C
214853	CHEMBL128290		0	397.83	1.01	106.2	6	0	0	6	N			-1.85	-1.85	1	26	.4	7	0	0	397.0387	NEUTRAL	C17H16ClNO6S	CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)Cc3ccccc3
214886	CHEMBL334517		0	359.39	.06	115.43	7	0	0	6	N			-1.74	-1.74	0	24	.49	8	0	0	359.1039	NEUTRAL	C15H21NO7S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)C(C)(C)C
214887	CHEMBL131486		0	335.76	-.02	106.19	6	0	0	5	N			-2.3	-2.3	0	21	.4	7	0	0	335.023	NEUTRAL	C12H14ClNO6S	CCC(=O)C1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
214891	CHEMBL435808		0	410.51	2.55	127.32	7	0	0	5	N		1.42	.17	.17	1	27	.68	7	0	0	410.097	NEUTRAL	C18H22N2O5S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3ccccn3)S2(=O)=O)C(=O)C(C)(C)C
214906	CHEMBL132101		0	415.49	.27	158.02	9	0	0	6	N		.66	-2.15	-2.15	1	27	.47	10	0	0	415.0984	NEUTRAL	C15H21N5O5S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)C(C)(C)C
214907	CHEMBL131995		0	435.48	.39	158.02	9	0	0	6	N		.66	-1.79	-1.79	2	29	.36	10	0	0	435.0671	NEUTRAL	C17H17N5O5S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)CS2(=O)=O)C(=O)c4ccccc4
214909	CHEMBL131475		0	549.61	.64	226.92	13	0	2	8	N		.66	-.68	-.68	3	36	.21	14	0	1	549.0671	NEUTRAL	C19H19N9O5S3	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](Sc4nnnn4C)S2(=O)=O)C(=O)c5ccccc5
214923	CHEMBL433861		0	471.52	3.39	115.43	7	0	0	6	N			2.12	2.12	2	33	.47	8	0	0	471.1352	NEUTRAL	C24H25NO7S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccc4ccccc4c3)S2(=O)=O)C(=O)C(C)(C)C
214928	CHEMBL128072		0	421.46	2.48	115.43	7	0	0	6	N			.93	.93	1	29	.51	8	0	0	421.1195	NEUTRAL	C20H23NO7S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C
214937	CHEMBL132279		0	471.51	-1.39	179.43	10	1	0	5	N	7.69		-3.25	-3.42	0	31	.37	12	1	1	471.0882	NEUTRAL	C17H21N5O7S2	CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)N4CCCC4
214940	CHEMBL339126		0	337.73	-.56	115.43	7	0	0	5	N			-2.03	-2.03	0	21	.38	8	0	0	337.0023	NEUTRAL	C11H12ClNO7S	COC(=O)C1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
214947	CHEMBL128971		0	535.59	1.97	184.33	11	0	2	9	N		.66	.34	.34	2	36	.26	12	0	1	535.1195	NEUTRAL	C22H25N5O7S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](OC(=O)c4ccccc4)S2(=O)=O)C(=O)C(C)(C)C
214956	CHEMBL127666		0	529.62	.51	226.92	13	0	2	8	N		.66	-1.04	-1.04	2	34	.34	14	0	1	529.0984	NEUTRAL	C17H23N9O5S3	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](Sc4nnnn4C)S2(=O)=O)C(=O)C(C)(C)C
214959	CHEMBL132054		0	441.52	2.15	131.64	7	0	0	5	N			-.17	-.17	1	29	.64	8	0	0	441.0916	NEUTRAL	C19H23NO7S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](S(=O)(=O)c3ccccc3)S2(=O)=O)C(=O)C(C)(C)C
214967	CHEMBL130953		0	349.79	-.33	106.19	6	0	0	6	N			-2.73	-2.73	0	22	.37	7	0	0	349.0387	NEUTRAL	C13H16ClNO6S	CC(=O)CCC1=C(COC(=O)C)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
214984	CHEMBL337518		0	473.52	.31	184.32	11	0	1	8	N		.45	-.65	-.65	1	31	.37	12	0	1	473.1039	NEUTRAL	C17H23N5O7S2	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)[C@@H](Sc3nnnn3C)S2(=O)=O)C(=O)C(C)(C)C
214987	CHEMBL341213		0	541.57	3.43	141.72	9	0	1	10	N			2.51	2.51	2	38	.33	10	0	0	541.1407	NEUTRAL	C27H27NO9S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3)[C@@H](OC(=O)c4ccccc4)S2(=O)=O)C(=O)C(C)(C)C
215013	CHEMBL128394		0	565.77	6.11	239.76	13	0	3	8	N			3.44	3.44	0	34	.3	10	0	1	565.0616	NEUTRAL	C19H27N5O5S5	CO[C@@H]1C2N(C1=O)C(=C(CSC3SC(C)N=N3)[C@@H](SC4SC(C)N=N4)S2(=O)=O)C(=O)C(C)(C)C
215060	CHEMBL340411		0	410.51	1.8	127.32	7	0	0	6	N		2.83	-.76	-.76	1	27	.52	7	0	0	410.097	NEUTRAL	C18H22N2O5S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)C(C)(C)C
215066	CHEMBL334343		0	439.9	1.94	148.79	8	0	0	4	N		.45	.05	.05	2	28	.4	9	0	0	439.0176	NEUTRAL	C16H14ClN5O4S2	CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)c4ccccc4
215067	CHEMBL131342		0	458.51	.02	176.19	10	1	0	6	N	7.69		-1.92	-2.1	0	30	.42	11	1	1	458.093	NEUTRAL	C17H22N4O7S2	CO[C@@H]1C2N(C1=O)C(=C(CSC3=NC(=O)C(=O)NN3C)CS2(=O)=O)C(=O)C(C)(C)C
215068	CHEMBL130913		0	383.8	.99	106.2	6	0	0	5	N			-1.19	-1.19	1	25	.33	7	0	0	383.023	NEUTRAL	C16H14ClNO6S	CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)c3ccccc3
215087	CHEMBL335429		0	416.4	-1.72	155.96	9	1	0	6	N	3.71		-3.38	-6.79	0	28	.39	11	1	1	416.089	ACID	C16H20N2O9S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@H]3C(=O)O
215090	CHEMBL435603		0	426.51	1.31	136.54	8	0	0	7	N		2.83	.03	.03	1	28	.36	8	0	0	426.0919	NEUTRAL	C18H22N2O6S2	CO[C@@H]1C2N(C1=O)C(=C(CSc3ccccn3)CS2(=O)=O)C(=O)OC(C)(C)C
215114	CHEMBL337918		0	345.37	.74	115.43	7	0	0	5	N			-1.11	-1.11	0	23	.53	8	0	0	345.0882	NEUTRAL	C14H19NO7S	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](OC=O)S2(=O)=O)C(=O)C(C)(C)C
215132	CHEMBL334975		0	426.51	2.06	136.55	8	0	0	6	N		1.42	.96	.96	1	28	.5	8	0	0	426.0919	NEUTRAL	C18H22N2O6S2	CO[C@@H]1C2N(C1=O)C(=C(C)[C@@H](Sc3ccccn3)S2(=O)=O)C(=O)OC(C)(C)C
216608	CHEMBL341086		0	705.71	-1.02	213.39	13	4	2	10	N	2.45	6.25	1.54	-3.61	2	50	.13	14	4	1	705.1905	ACID	C34H32FN5O9S	OC(=O)C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7
216609	CHEMBL336976		0	726.76	-1.99	264.83	15	4	2	10	N	2.44	6.25	2.29	-1.86	2	50	.09	16	5	1	726.169	ACID	C31H31FN8O8S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7
216626	CHEMBL130494		0	481.55	-4.22	216.02	11	4	1	7	N	8.5	9.17	-.7	-3.23	1	32	.17	12	5	1	481.1202	BASE	C18H23N7O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCNCC3)\c4csc(N)n4
216966	CHEMBL341337		0	798.82	-1.72	302.14	17	5	2	12	N	2.44	6.25	2.9	-2.38	2	55	.07	18	6	2	798.1902	ACID	C34H35FN8O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)\c7csc(N)n7)C(=O)O
216967	CHEMBL134016		0	677.7	-1.28	196.32	12	4	2	9	N	2.45	6.25	1.36	-2.77	2	48	.18	13	4	1	677.1956	ACID	C33H32FN5O8S	O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)c7ccccc7
217273	CHEMBL130151		0	770.76	-2.51	302.14	17	5	2	12	N	2.44	6.25	2.14	-3.15	2	53	.06	18	6	2	770.1589	ACID	C32H31FN8O10S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CN4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7
217401	CHEMBL133844		0	860.86	-2.08	266.04	15	5	2	11	N	2.45	6.25	.29	-3.97	2	61	.09	19	5	1	860.26	ACID	C40H41FN8O11S	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CN4CCN(CC4)c5cc6N(C=C(C(=O)O)C(=O)c6cc5F)C7CC7)c8ccc(O)cc8)C(=O)C1=O
217496	CHEMBL133011		0	406.41	-.2	158.54	8	3	0	7	N	2.68		-.39	-4.1	1	28	.42	9	3	0	406.0835	ACID	C18H18N2O7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(O)c3ccccc3)C2=O)C(=O)O
218227	CHEMBL130670		0	449.43	-3.2	182.79	10	3	0	7	N	2.67	6.55	-.86	-4.29	1	31	.28	11	4	1	449.0893	ACID	C19H19N3O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4OCOc34)C2=O)C(=O)O
218228	CHEMBL131374		0	391.4	-2.49	156.49	8	3	0	4	N	3.12	6.55	-.13	-3.55	1	27	.48	9	4	0	391.0838	ACID	C17H17N3O6S	CC1=C(N2C(SC1)C(NC(=O)C(N)c3cccc4OCOc34)C2=O)C(=O)O
218334	CHEMBL132622		0	449.43	-3.2	182.79	10	3	0	7	N	2.67	6.6	.21	-3.2	1	31	.28	11	4	1	449.0893	ACID	C19H19N3O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCOc4c3)C2=O)C(=O)O
218376	CHEMBL130658		0	389.43	-2.2	147.26	7	3	0	4	N	3.12	7.01	.32	-2.88	1	27	.5	8	4	0	389.1045	ACID	C18H19N3O5S	CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCCc4c3)C2=O)C(=O)O
218409	CHEMBL133236		0	405.42	-2.47	156.49	8	3	0	4	N	3.12	6.71	-.11	-3.47	1	28	.47	9	4	0	405.0995	ACID	C18H19N3O6S	CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc4OCCOc4c3)C2=O)C(=O)O
218641	CHEMBL129999		0	488.54	-2.04	214.12	10	4	0	7	N	2.64	7.01	-.5	-3.59	2	33	.25	11	5	1	488.0937	ACID	C20H20N6O5S2	NC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCCc5c4
218758	CHEMBL1214	Geocillin | CP-15-639-2 | Carbenicillin | Carbenicillin Sodium | Carbenicillin Disodium | BRL-2064 | Carbenicillin Potassium | Geopen | Pyopen | GS-3159 | Geo-Pen	4	378.4	.73	149.31	7	3	0	5	N	2.44		1.13	-3.62	1	26	.51	8	3	0	378.0886	ACID	C17H18N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
218760	CHEMBL134054		0	422.41	.5	167.77	9	3	0	5	N	2.44		1.78	-2.97	1	29	.45	10	3	0	422.0784	ACID	C18H18N2O8S	CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccc4OCOc4c3)C(=O)N2C1C(=O)O
218779	CHEMBL129882		0	393.41	-2.53	156.49	8	3	0	4	N	2.44	6.56	2.11	-1.34	1	27	.47	9	4	0	393.0995	ACID	C17H19N3O6S	CC1(C)SC2C(NC(=O)C(N)c3ccc4OCOc4c3)C(=O)N2C1C(=O)O
218781	CHEMBL337057		0	448.45	-.14	167.77	9	3	0	7	N	2.67		-.42	-4.13	1	31	.38	10	3	0	448.094	ACID	C20H20N2O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(O)c3ccc4OCCc4c3)C2=O)C(=O)O
218782	CHEMBL134141		0	450.42	-.43	177	10	3	0	7	N	2.67		-.1	-3.8	1	31	.37	11	3	1	450.0733	ACID	C19H18N2O9S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C(O)c3ccc4OCOc4c3)C2=O)C(=O)O
219552	CHEMBL131760		0	545.67	.97	137.14	6	3	1	13	N	12.13		.03	.03	1	39	.32	11	3	1	545.3213	NEUTRAL	C28H43N5O6	CN(C)C(=O)C[C@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)N[C@H]1CN(OCc2ccccc2)C1=O
222911	CHEMBL134453		0	315.35	-4.72	149.47	7	3	0	6	N	3.85	6.77	-1.89	-4.89	0	21	.42	8	4	0	315.0889	ACID	C12H17N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N
222912	CHEMBL134505		0	391.49	.2	206.86	8	3	0	8	N	3.94	.7	-1.14	-4.4	0	24	.38	8	4	0	391.033	ACID	C13H17N3O5S3	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CSC(=S)N(C)CC(=O)N
222969	CHEMBL340971		0	372.44	-2.54	132.68	8	2	0	10	N	3.82	6.43	.43	-2.56	0	25	.24	8	2	0	372.1355	ACID	C16H24N2O6S	CCCCOC(=O)CN(C)CC1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
223012	CHEMBL134921		0	329.37	-4.47	149.46	7	3	0	7	N	3.86	8.51	-2.02	-4.55	0	22	.4	8	4	0	329.1045	ZWITTERION	C13H19N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CCC(=O)N
223014	CHEMBL334512		0	358.37	-5.87	192.55	8	4	0	8	N	3.83	4.55	-2.22	-5.44	0	24	.31	10	6	1	358.0947	ACID	C13H18N4O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(CC(=O)N)CC(=O)N
223021	CHEMBL133315		0	355.41	-3.67	149.47	7	3	0	5	N	3.86	8.14	-1.01	-3.59	0	24	.43	8	4	0	355.1202	ACID	C15H21N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCCCC3C(=O)N
223046	CHEMBL133535		0	345.37	-5.12	169.7	8	4	0	7	N	3.84	5.89	-1.54	-4.67	0	23	.33	9	5	0	345.0995	ACID	C13H19N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)C(CO)C(=O)N
223058	CHEMBL435788		0	341.38	-4.12	149.47	7	3	0	5	N	3.86	7.92	-1.28	-3.99	0	23	.43	8	4	0	341.1045	ACID	C14H19N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@H]3C(=O)N
223059	CHEMBL134150		0	313.33	-4.77	149.23	7	3	0	5	N		4.79	-1.96	-4.95	0	21	.43	8	4	0	313.0732	NEUTRAL	C12H15N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CC3C(=O)N
223069	CHEMBL135685		0	343.4	-4.31	126.69	7	2	0	6	N	3.85	6.77	-1.73	-4.69	0	23	.47	8	2	0	343.1202	ACID	C14H21N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N(C)C
223091	CHEMBL135299		0	398.48	-4.35	129.93	8	2	0	6	N	3.84	7.42	-1.89	-4.58	0	27	.43	9	2	0	398.1624	ACID	C17H26N4O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N3CCN(C)CC3
223092	CHEMBL341414		0	372.4	-5.66	178.57	8	4	0	8	N	3.85	6.76	-2.27	-5.2	0	25	.3	10	5	0	372.1104	ACID	C14H20N4O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)NCC(=O)N
223102	CHEMBL421912		0	356.39	-3.27	132.68	8	2	0	6	N	3.86	7.66	-2.07	-4.73	0	24	.37	8	2	0	356.1042	ACID	C15H20N2O6S	COC(=O)[C@@H]1CCCN1CC2=C(N3[C@H](S2)[C@@H]([C@@H](C)O)C3=O)C(=O)O
223128	CHEMBL134611		0	357.38	-5.21	169.7	8	4	0	5	N	3.86	6.89	-1.71	-4.65	0	24	.35	9	5	0	357.0995	ACID	C14H19N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](O)C[C@@H]3C(=O)N
223161	CHEMBL134550		0	400.41	-5.05	201.79	9	4	0	7	N	3.86	5.97	-1.8	-4.93	0	27	.3	11	6	2	400.1053	ACID	C15H20N4O7S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](CC3C(=O)N)OC(=O)N
223162	CHEMBL334948		0	342.37	-3.5	143.68	8	3	0	5	N	2.3	10.08	-.18	-3.68	0	23	.44	8	3	0	342.0886	ZWITTERION	C14H18N2O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@H]3C(=O)O
223201	CHEMBL135128		0	405.47	-2.68	149.47	7	3	0	8	N	3.84	6.77	.18	-2.84	1	28	.4	8	4	0	405.1358	ACID	C19H23N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)C(Cc3ccccc3)C(=O)N
223226	CHEMBL135876		0	355.41	-4.1	149.47	7	3	0	5	N	3.86	8.3	-1.46	-4	0	24	.42	8	4	0	355.1202	ACID	C15H21N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC(CC3)C(=O)N
223227	CHEMBL135976		0	355.41	-3.97	149.47	7	3	0	5	N	3.86	8.38	-1.13	-3.66	0	24	.43	8	4	0	355.1202	ACID	C15H21N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCCC(C3)C(=O)N
223241	CHEMBL335251		0																					C24H30N4O11S2	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O.CC3(C)[C@@H](N4[C@@H]([C@H](NC(=O)[C@H](N)c5ccccc5)C4=O)S3(=O)=O)C(=O)O
223242	CHEMBL134531		0	357.38	-5.21	169.7	8	4	0	5	N	3.86	6.89	-1.71	-4.65	0	24	.35	9	5	0	357.0995	ACID	C14H19N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](O)C[C@H]3C(=O)N
223243	CHEMBL445850		0	357.38	-5.21	169.7	8	4	0	5	N	3.86	6.89	-1.71	-4.65	0	24	.35	9	5	0	357.0995	ACID	C14H19N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@H](O)C[C@H]3C(=O)N
223263	CHEMBL135920		0	357.38	-5.21	169.7	8	4	0	5	N	3.86	6.89	-1.71	-4.65	0	24	.35	9	5	0	357.0995	ACID	C14H19N3O6S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@H](O)C[C@@H]3C(=O)N
223265	CHEMBL132643		0	341.38	-4.12	149.47	7	3	0	5	N	3.86	7.92	-1.28	-3.99	0	23	.43	8	4	0	341.1045	ACID	C14H19N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3CCC[C@@H]3C(=O)N
223333	CHEMBL336578		0	329.37	-4.37	149.47	7	3	0	7	N	3.85	6.84	-1.38	-4.36	0	22	.4	8	4	0	329.1045	ACID	C13H19N3O5S	CCN(CC(=O)N)CC1=C(N2[C@H](S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
227119	CHEMBL344042	beta-propiolactam	0	71.08	-.69	29.1	1	1	0	0	Y			-1.62	-1.62	0	5	.38	2	1	0	71.0371	NEUTRAL	C3H5NO	O=C1CCN1
227788	CHEMBL137338		0	452.52	-4.51	157.07	9	3	0	6	N	4.27	8.13	-.64	-3.29	0	31	.27	10	3	0	452.173	ACID	C20H28N4O6S	CO\N=C/1\CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
227791	CHEMBL424092		0	467.54	-5.46	194.09	10	5	0	6	N	4.27	9.25	-2.21	-5.28	0	32	.14	11	6	2	467.1839	ZWITTERION	C20H29N5O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC(CN)\C(=N\O)\C4
228600	CHEMBL343132		0	438.5	-4.55	168.07	9	4	0	5	N	4.27	8.09	-1.85	-4.5	0	30	.19	10	4	0	438.1573	ACID	C19H26N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC\C(=N\O)\C4
228693	CHEMBL337352		0	510.56	-4.37	194.36	11	4	2	8	N	4.27	8.09	-1.71	-4.26	0	35	.11	12	4	1	510.1784	ACID	C22H30N4O8S	CCOC(=O)C1CN(C/C/1=N\O)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
228724	CHEMBL139971		0	481.57	-5.42	183.09	10	4	0	7	N	4.27	9.15	-1.22	-4.33	0	33	.2	11	5	1	481.1995	ZWITTERION	C21H31N5O6S	CO\N=C\1/CN(CC1CN)C(=O)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
229137	CHEMBL139419		0	482.51	-4.94	205.36	11	5	1	6	N	2.98	8.09	-1.59	-5.27	0	33	.14	12	5	1	482.1471	ACID	C20H26N4O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N4CC(C(=O)O)\C(=N\O)\C4
230566	CHEMBL138445		0	239.29	1.17	71.91	4	0	0	5	N			.02	.02	0	16	.41	4	0	0	239.0616	NEUTRAL	C11H13NO3S	CC[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C
230570	CHEMBL343574		0	297.33	.38	98.21	6	0	0	7	N			-.57	-.57	0	20	.38	6	0	0	297.0671	NEUTRAL	C13H15NO5S	C[C@@H](OC(=O)C)[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C
230582	CHEMBL138374		0	319.33	1.07	98.21	6	0	0	6	N			.1	.1	1	22	.57	6	0	0	319.0514	NEUTRAL	C15H13NO5S	COC(=O)c1cccc(COC(=O)C2=CSC3CC(=O)N23)c1
230583	CHEMBL138375		0	255.29	0	92.14	5	1	0	5	N			-1.22	-1.22	0	17	.42	5	1	0	255.0565	NEUTRAL	C11H13NO4S	C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C
189589	CHEMBL323704		0	471.53	1.6	130.25	6	2	0	8	N	11.04		2.83	2.83	2	33	.56	9	2	0	471.1464	NEUTRAL	C23H25N3O6S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3N(CCCS3(=O)=O)C2=O)OCc4ccccc4
189590	CHEMBL114410		0	463.55	2.21	130.25	6	2	0	8	N	11.03		3.3	3.3	1	32	.57	9	2	0	463.1777	NEUTRAL	C22H29N3O6S	O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4
189611	CHEMBL117928		0	458.49	.39	143.14	7	2	0	8	N	10.66	5.12	1.35	1.35	2	32	.55	10	2	0	458.126	NEUTRAL	C21H22N4O6S	O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@H]2[C@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4
189647	CHEMBL419772		0	361.39	1.09	96.97	5	2	0	7	N	11		2.64	2.64	1	26	.71	8	2	0	361.1638	NEUTRAL	C18H23N3O5	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O
189682	CHEMBL113761		0	409.44	1.81	96.97	5	2	0	8	N	11.04		3.48	3.48	2	30	.65	8	2	0	409.1638	NEUTRAL	C22H23N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O)OCc4ccccc4
189716	CHEMBL424441		0	333.34	.25	96.97	5	2	0	6	N	11.08		1.78	1.78	1	24	.73	8	2	0	333.1325	NEUTRAL	C16H19N3O5	C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]2[C@H]3OCCN3C2=O
189717	CHEMBL116910		0	395.41	1.49	96.97	5	2	0	7	N	10.53		2.98	2.98	2	29	.69	8	2	0	395.1481	NEUTRAL	C21H21N3O5	O=C(N[C@H](C(=O)N[C@H]1[C@H]2OCCN2C1=O)c3ccccc3)OCc4ccccc4
189721	CHEMBL117824		0	438.5	2.16	124.22	7	1	0	8	N		4.86	2	2	2	31	.5	7	2	0	438.1249	NEUTRAL	C23H22N2O5S	CC(=O)OCC1=C(N2C(SC1)[C@H](N)C2=O)C(=O)OC(c3ccccc3)c4ccccc4
189774	CHEMBL323637		0	457.5	1.54	130.25	6	2	0	8	N	11.02		2.52	2.52	2	32	.58	9	2	0	457.1308	NEUTRAL	C22H23N3O6S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3N(CCS3(=O)=O)C2=O)OCc4ccccc4
189943	CHEMBL117550		0	423.48	3.1	98.21	6	0	0	8	N			2.3	2.3	2	30	.48	6	0	0	423.114	NEUTRAL	C23H21NO5S	CC(=O)OCC1=C(N2C(CC2=O)SC1)C(=O)OC(c3ccccc3)c4ccccc4
190034	CHEMBL115279		0	453.51	2.85	107.44	7	0	0	9	N			2.71	2.71	2	32	.42	7	0	0	453.1246	NEUTRAL	C24H23NO6S	CO[C@@H]1C2SCC(=C(N2C1=O)C(=O)OC(c3ccccc3)c4ccccc4)COC(=O)C
190065	CHEMBL327149		0	457.93	3.65	98.21	6	0	0	8	N			2.92	2.92	2	31	.34	6	0	0	457.0751	NEUTRAL	C23H20ClNO5S	CC(=O)OCC1=C(N2C(SC1)[C@@H](Cl)C2=O)C(=O)OC(c3ccccc3)c4ccccc4
190068	CHEMBL326065		0	549.38	4.33	98.21	6	0	1	8	N			3.39	3.39	2	31	.21	6	0	0	549.0107	NEUTRAL	C23H20INO5S	CC(=O)OCC1=C(N2C(SC1)[C@@H](I)C2=O)C(=O)OC(c3ccccc3)c4ccccc4
190086	CHEMBL332025		0	409.44	1.81	96.97	5	2	0	8	N	11.04		3.48	3.48	2	30	.65	8	2	0	409.1638	NEUTRAL	C22H23N3O5	O=C(NC(Cc1ccccc1)C(=O)NC2[C@@H]3OCCN3C2=O)OCc4ccccc4
190125	CHEMBL326342		0	441.5	1.44	124.02	5	2	0	8	N	11.03		1.48	1.48	2	31	.6	8	2	0	441.1358	NEUTRAL	C22H23N3O5S	[O-][S+]1CCN2[C@@H]1[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4)C2=O
190126	CHEMBL421054		0	425.5	2.55	113.03	5	2	0	8	N	11.04		4.48	4.48	2	30	.63	7	2	0	425.1409	NEUTRAL	C22H23N3O4S	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H]3SCCN3C2=O)OCc4ccccc4
190203	CHEMBL324074		0	759.13	4.67	242.36	13	5	2	13	N	11.11		5.25	5.25	4	53	.07	14	5	1	758.0973	NEUTRAL	C37H27ClN2O12S	OC(=O)C1=C(COC(=O)c2cccc(C(=O)c3cc(Cl)cc(C(=O)c4ccccc4O)c3O)c2O)CS[C@@H]5[C@H](NC(=O)COc6ccccc6)C(=O)N15
190370	CHEMBL324743		0	485.51	1.84	124.66	8	0	0	9	N			-.04	-.04	2	34	.39	9	0	0	485.1144	NEUTRAL	C24H23NO8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(c3ccccc3)c4ccccc4
190624	CHEMBL117890		0	667.04	3.17	233.13	12	5	2	10	N	2.67		6.87	1.01	3	46	.12	13	5	1	666.0711	ACID	C31H23ClN2O11S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3cccc(C(=O)c4cc(Cl)cc(C(=O)c5ccccc5O)c4O)c3O)C2=O)C(=O)O
190863	CHEMBL323835		0	731.17	5.81	208.22	11	5	3	13	N	2.53		5.48	1.64	4	51	.08	12	5	2	730.1388	ACID	C37H31ClN2O10S	OC(=O)C1=C(COC(=O)c2cccc(Cc3cc(Cl)cc(Cc4ccccc4O)c3O)c2O)CS[C@@H]5[C@H](NC(=O)COc6ccccc6)C(=O)N15
191039	CHEMBL117020		0	639.07	4.31	198.99	10	5	1	10	N	2.67		2.98	-.82	3	44	.16	11	5	1	638.1126	ACID	C31H27ClN2O9S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3cccc(Cc4cc(Cl)cc(Cc5ccccc5O)c4O)c3O)C2=O)C(=O)O
191255	CHEMBL116951		0	344.38	1.23	112.01	5	2	0	5	N	2.82		-.23	-3.92	1	24	.78	6	2	0	344.0831	ACID	C17H16N2O4S	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)C=C
191289	CHEMBL325024		0	424.51	3.08	112.01	5	2	0	6	N	2.45		3.76	.03	2	30	.69	6	2	0	424.1457	ACID	C23H24N2O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C(Cc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O
191290	CHEMBL115921		0	348.37	.05	122.99	5	2	0	4	N	2.94		-3.48	-7.16	1	24	.75	7	2	0	348.078	ACID	C16H16N2O5S	CC1=C(N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[S+]([O-])C1)C(=O)O
191508	CHEMBL423875	CP-47904 | Pivsulbactam | Sulbactam pivoxil	0	347.38	.92	115.43	7	0	0	6	N			.42	.42	0	23	.4	8	0	0	347.1039	NEUTRAL	C14H21NO7S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C
191678	CHEMBL324803		0	349.31	-.81	152.72	9	1	0	7	N	2.01		-1.31	-5.05	0	23	.27	10	1	0	349.0468	ACID	C12H15NO9S	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CC(=O)O
191683	CHEMBL332500		0	377.37	.07	152.72	9	1	0	7	N	2.1		-.55	-4.29	0	25	.28	10	1	0	377.0781	ACID	C14H19NO9S	CC(C)(C(=O)O)C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C
191685	CHEMBL117246		0	481.52	1.94	141.72	9	0	0	13	N			1.54	1.54	1	33	.18	10	0	0	481.1407	NEUTRAL	C22H27NO9S	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCCC(=O)OCc3ccccc3
191718	CHEMBL331891		0	391.39	.13	152.72	9	1	0	10	N	4.67		-.7	-3.39	0	26	.24	10	1	0	391.0937	ACID	C15H21NO9S	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCCC(=O)O
191791	CHEMBL115908		0	377.37	-.32	152.72	9	1	0	9	N	4.58		-1.08	-3.86	0	25	.32	10	1	0	377.0781	ACID	C14H19NO9S	CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)OCOC(=O)CCCC(=O)O
191964	CHEMBL115481		0	338.4	.83	140.24	5	2	0	4	N	3.13		.78	-2.85	1	22	.78	6	2	0	338.0395	ACID	C14H14N2O4S2	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccsc3)C2=O)C(=O)O
191993	CHEMBL117967		0	362.44	2.04	112.01	5	2	0	5	N	2.45		2.78	-.94	1	25	.78	6	2	0	362.13	ACID	C18H22N2O4S	CCC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccccc3
192008	CHEMBL117743		0	318.35	1.13	112.01	5	2	0	3	N	3.14		.38	-3.26	1	22	.81	6	2	0	318.0674	ACID	C15H14N2O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)c3ccccc3)C2=O)C(=O)O
192009	CHEMBL326822		0	364.37	-.15	132.22	6	2	0	5	N	2.93		-2.69	-6.37	1	25	.7	8	2	0	364.0729	ACID	C16H16N2O6S	CC1=C(N2[C@@H]([C@H](NC(=O)COc3ccccc3)C2=O)[S+]([O-])C1)C(=O)O
192064	CHEMBL115641		0	427.27	.75	122.99	5	2	0	4	N	2.91		-3.28	-6.96	1	25	.54	7	2	0	425.9885	ACID	C16H15BrN2O5S	CC1=C(N2[C@@H]([C@H](NC(=O)C(Br)c3ccccc3)C2=O)[S+]([O-])C1)C(=O)O
192139	CHEMBL115465		0	258.25	-1.72	122.99	5	2	0	2	N	2.91		-5.92	-9.6	0	17	.45	7	2	0	258.031	ACID	C9H10N2O5S	CC1=C(N2[C@@H]([C@H](NC=O)C2=O)[S+]([O-])C1)C(=O)O
192216	CHEMBL443543		0	348.37	.51	132.24	6	3	0	4	N	3.12		.34	-3.3	1	24	.68	7	3	0	348.078	ACID	C16H16N2O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(O)c3ccccc3)C2=O)C(=O)O
192356	CHEMBL117493		0	413.29	1.82	112.01	5	2	0	4	N	2.44		2.58	-1.14	1	24	.58	6	2	0	412.0092	ACID	C16H17BrN2O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C(Br)c3ccccc3)C(=O)N2[C@H]1C(=O)O
192452	CHEMBL117350		0	366.39	.11	129.22	6	2	0	4	N	2.45		2.31	-1.42	1	25	.73	8	2	0	366.0886	ACID	C16H18N2O6S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)S1(=O)=O)C(=O)O
192453	CHEMBL323646		0	350.39	.01	122.99	5	2	0	4	N	2.62		1.17	-2.54	1	24	.74	7	2	0	350.0936	ACID	C16H18N2O5S	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[S+]1[O-])C(=O)O
192741	CHEMBL115860		0	332.37	1.17	112.01	5	2	0	4	N	3.13		1.09	-2.54	1	23	.8	6	2	0	332.0831	ACID	C16H16N2O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
192778	CHEMBL119340		0	446.5	.66	180.9	9	2	0	7	N	2.63	.67	.71	-3.01	2	30	.46	10	2	0	446.0831	ACID	C18H18N6O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O
192779	CHEMBL119341		0	358.41	1.63	112.01	5	2	0	5	N	2.93		.28	-3.39	1	25	.78	6	2	0	358.0987	ACID	C18H18N2O4S	C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
193953	CHEMBL119402		0	736.77	2.19	334.42	14	6	3	11	N	2.24	1.23	3.84	2.9	4	50	.03	16	7	2	736.0954	ACID	C31H26N7O9S3	Nc1nc(cs1)\C(=N\OC(C(=O)O)c2cc(O)c(O)c(c2)C#N)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O
194239	CHEMBL117332		0	736.77	2.9	334.41	14	6	3	11	N	1.7	1.05	7.09	5.96	4	50	.04	16	7	2	736.0954	ACID	C31H26N7O9S3	Nc1nc(cs1)\C(=N\OC(C(=O)O)c2sc(C#N)c(O)c2O)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccccc56)C(N4C3=O)C(=O)O
194296	CHEMBL325971		0	736.77	2.19	334.42	14	6	3	11	N	13.38	9.29	9.11	5.89	4	50	.03	16	7	2	736.0954	BASE	C31H26N7O9S3	Nc1nc(cs1)\C(=N\OC(C(=O)O)c2ccc(C#N)c(O)c2O)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O
194297	CHEMBL326167		0	712.75	1.59	323.52	14	6	3	11	N	1.47	12.33	2.28	1.31	4	48	.04	16	7	2	712.0954	ZWITTERION	C29H26N7O9S3	Nc1nc(cs1)\C(=N\OC(C(=O)O)c2cc(O)c(O)cn2)\C(=O)N[C@H]3[C@H]4SCC(\C=C\C[n+]5cccc6ccsc56)C(N4C3=O)C(=O)O
196604	CHEMBL120765		0	408.47	1.51	124.73	4	3	0	6	N	8.77	11.57	-.58	-2.59	3	29	.33	7	4	0	408.1256	BASE	C21H20N4O3S	NC(=N)c1cccc(CN2C[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1
199543	CHEMBL331954		0	344.32	.07	113.01	6	2	0	6	N	3.52		-1.85	-5.37	1	25	.56	8	2	0	344.1008	ACID	C17H16N2O6	COC(=O)C1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
199544	CHEMBL121045		0	286.28	.26	86.71	4	2	0	4	N	4.22		-2.6	-5.76	1	21	.78	6	2	0	286.0954	ACID	C15H14N2O4	OC(=O)C1=CC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
200053	CHEMBL333657		0	415.52	5.99	38.77	3	0	1	9	N		.36	6.57	6.57	3	31	.32	4	0	1	415.2147	NEUTRAL	C27H29NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200108	CHEMBL120247		0	387.47	5.08	38.77	3	0	1	7	N		.26	5.44	5.44	3	29	.53	4	0	1	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@H](CCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200152	CHEMBL331454		0	387.47	5.08	38.77	3	0	1	7	N		.26	5.44	5.44	3	29	.53	4	0	1	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200153	CHEMBL121502		0	429.51	5.4	55.84	4	0	1	8	N			5.31	5.31	3	32	.36	5	0	1	429.194	NEUTRAL	C27H27NO4	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(=O)c4ccc(OC)cc4
200170	CHEMBL121649		0	330.34	-.07	106.94	5	3	0	6	N	4.27		-2.98	-6.04	1	24	.63	7	3	0	330.1216	ACID	C17H18N2O5	OCCC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
200207	CHEMBL121426		0	358.35	.11	113.01	6	2	0	7	N	4.19		-2.66	-5.78	1	26	.53	8	2	0	358.1165	ACID	C18H18N2O6	COC(=O)CC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
200235	CHEMBL122364		0	330.29	-.15	124.01	6	3	0	5	N	3.46		-2.19	-6.82	1	24	.65	8	3	0	330.0852	ACID	C16H14N2O6	OC(=O)C1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
200237	CHEMBL121725		0	372.37	.31	113.01	6	2	0	8	N	4.27		-2.34	-5.41	1	27	.5	8	2	0	372.1321	ACID	C19H20N2O6	CC(=O)OCCC1=C(N2[C@H](C1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
200497	CHEMBL332377		0	335.44	4.59	29.54	2	0	0	8	N			5.85	5.85	2	25	.52	3	0	0	335.1885	NEUTRAL	C22H25NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2CC=C
200502	CHEMBL121282		0	337.46	4.7	29.54	2	0	0	7	N			5.42	5.42	2	25	.69	3	0	0	337.2042	NEUTRAL	C22H27NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(C)C
200503	CHEMBL121334		0	323.43	4.32	29.54	2	0	0	7	N			5.06	5.06	2	24	.71	3	0	0	323.1885	NEUTRAL	C21H25NO2	CCN1[C@@H]([C@@H](CCCc2ccccc2)C1=O)c3ccc(OC)cc3
200656	CHEMBL120673		0	389.46	5.76	29.54	2	0	1	7	N			6.18	6.18	3	29	.48	3	0	1	389.1791	NEUTRAL	C25H24FNO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(F)cc4
200669	CHEMBL119607		0	423.59	7.24	38.77	3	0	1	13	N		.38	8.12	8.12	2	31	.25	4	0	1	423.2773	NEUTRAL	C27H37NO3	CCCCCCCCCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3
200699	CHEMBL333205		0	407.55	6.21	38.77	3	0	1	8	N		.38	7.04	7.04	2	30	.49	4	0	1	407.246	NEUTRAL	C26H33NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCC3CCCCC3)C(=O)N2c4ccc(OC)cc4
200700	CHEMBL330986		0	311.37	3.59	38.77	3	0	0	5	N		.41	4.05	4.05	2	23	.79	4	0	0	311.1521	NEUTRAL	C19H21NO3	CC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3
200702	CHEMBL120614		0	423.59	7.24	38.77	3	0	1	13	N		.38	8.12	8.12	2	31	.25	4	0	1	423.2773	NEUTRAL	C27H37NO3	CCCCCCCCCC[C@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccc(OC)cc3
200703	CHEMBL121180		0	433.56	4.98	65.82	3	0	0	8	N			3.93	3.93	3	31	.47	4	0	0	433.1712	NEUTRAL	C26H27NO3S	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)[S+](C)[O-]
200732	CHEMBL121185		0	403.47	5.07	70	4	2	1	7	N	9.5	.18	4.69	4.68	3	30	.43	5	2	1	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O)c(O)c4
200737	CHEMBL121041		0	443.58	6.86	38.77	3	0	1	11	N		.44	7.46	7.46	3	33	.24	4	0	1	443.246	NEUTRAL	C29H33NO3	CCCCOc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200745	CHEMBL332319		0	431.52	5.52	48	4	0	1	9	N		.08	5.64	5.64	3	32	.42	5	0	1	431.2097	NEUTRAL	C27H29NO4	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(OC)c(OC)c4
200805	CHEMBL333123		0	443.58	6.9	38.77	3	0	1	11	N		.38	7.59	7.59	3	33	.24	4	0	1	443.246	NEUTRAL	C29H33NO3	COc1ccc(cc1)[C@@H]2[C@H](CCCCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200806	CHEMBL331047		0	415.52	5.99	38.77	3	0	1	9	N		.36	6.57	6.57	3	31	.32	4	0	1	415.2147	NEUTRAL	C27H29NO3	COc1ccc(cc1)[C@@H]2[C@H](CCCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
200814	CHEMBL123497		0	431.52	5.52	48	4	0	1	9	N		.08	5.64	5.64	3	32	.42	5	0	1	431.2097	NEUTRAL	C27H29NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)c(OC)c4
200815	CHEMBL332150		0	371.47	5.55	29.54	2	0	1	7	N		.26	5.8	5.8	3	28	.51	3	0	1	371.1885	NEUTRAL	C25H25NO2	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4
200951	CHEMBL338078		0	399.48	5.42	46.61	3	0	1	7	N			5.18	5.18	3	30	.39	4	0	1	399.1834	NEUTRAL	C26H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C(=O)c4ccccc4
200953	CHEMBL122077		0	377.52	5.83	29.54	2	0	1	7	N			6.53	6.53	2	28	.57	3	0	1	377.2355	NEUTRAL	C25H31NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C4CCCCC4
200987	CHEMBL431089		0	385.5	5.56	29.54	2	0	1	8	N			5.86	5.86	3	29	.48	3	0	1	385.2042	NEUTRAL	C26H27NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2Cc4ccccc4
201017	CHEMBL123369		0	429.59	6.12	29.54	2	0	1	7	N			7.47	7.47	2	32	.5	3	0	1	429.2668	NEUTRAL	C29H35NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C45C[C@@H]6C[C@@H](C[C@@H](C6)C4)C5
201058	CHEMBL121882		0	415.52	5.88	38.77	3	0	1	9	N		.4	6.44	6.44	3	31	.41	4	0	1	415.2147	NEUTRAL	C27H29NO3	CCOc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4
201059	CHEMBL125993		0	309.4	3.97	29.54	2	0	0	6	N			4.55	4.55	2	23	.76	3	0	0	309.1729	NEUTRAL	C20H23NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C
201060	CHEMBL338184		0	295.38	3.77	38.33	2	1	0	6	N			3.19	3.19	2	22	.82	3	1	0	295.1572	NEUTRAL	C19H21NO2	COc1ccc(cc1)[C@H]2NC(=O)[C@@H]2CCCc3ccccc3
201061	CHEMBL125825		0	399.52	6.52	29.54	2	0	1	7	N		.28	7.48	7.48	3	30	.42	3	0	1	399.2198	NEUTRAL	C27H29NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(C)c(C)c4
201062	CHEMBL125113		0	385.5	6.04	29.54	2	0	1	7	N		.12	7.13	7.13	3	29	.46	3	0	1	385.2042	NEUTRAL	C26H27NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(C)cc4
201079	CHEMBL123395		0	455.47	7.67	38.77	3	0	1	9	N			6.98	6.98	3	33	.31	4	0	1	455.1708	NEUTRAL	C26H24F3NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(F)(F)F)cc4
201080	CHEMBL123275		0	433.56	4.98	65.82	3	0	0	8	N			4.2	4.2	3	31	.47	4	0	0	433.1712	NEUTRAL	C26H27NO3S	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)[S+](C)[O-]
201081	CHEMBL122935		0	461.55	5.5	57.23	5	0	1	10	N		2.49	5.92	5.92	3	34	.37	6	0	1	461.2202	NEUTRAL	C28H31NO5	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4c(OC)cc(OC)cc4OC
201082	CHEMBL331088		0	401.5	5.53	38.77	3	0	1	8	N		.69	5.95	5.95	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccccc4OC
201111	CHEMBL121814		0	415.48	5.32	48	4	0	1	7	N			5.32	5.32	3	31	.49	5	0	1	415.1784	NEUTRAL	C26H25NO4	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc5OCOc5c4
201137	CHEMBL331935		0	386.49	4.8	55.56	3	1	0	7	N		4.22	5.03	5.02	3	29	.47	4	2	0	386.1994	NEUTRAL	C25H26N2O2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cccc(N)c4
201138	CHEMBL122846		0	407.45	5.96	29.54	2	0	1	7	N			4.83	4.83	3	30	.45	3	0	1	407.1697	NEUTRAL	C25H23F2NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4cc(F)cc(F)c4
201139	CHEMBL124302		0	396.48	5.43	53.33	3	0	1	7	N			5.47	5.47	3	30	.5	4	0	1	396.1838	NEUTRAL	C26H24N2O2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)C#N
201140	CHEMBL333533		0	413.51	5.29	46.61	3	0	1	8	N			5.81	5.81	3	31	.37	4	0	1	413.1991	NEUTRAL	C27H27NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)C(=O)C
201168	CHEMBL121961		0	431.52	5.52	48	4	0	1	9	N		.08	6.64	6.64	3	32	.42	5	0	1	431.2097	NEUTRAL	C27H29NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4OC
201181	CHEMBL123651		0	335.44	4.46	29.54	2	0	0	7	N			4.95	4.95	2	25	.7	3	0	0	335.1885	NEUTRAL	C22H25NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2C4CC4
201182	CHEMBL123704		0	415.52	5.54	38.77	3	0	1	9	N			5.75	5.75	3	31	.43	4	0	1	415.2147	NEUTRAL	C27H29NO3	COc1ccc(CN2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4)cc1
201198	CHEMBL120333		0	477.59	7.12	38.77	3	0	1	10	N		.43	7.23	7.23	4	36	.23	4	0	1	477.2304	NEUTRAL	C32H31NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OCc5ccccc5)cc4
201199	CHEMBL120852		0	415.48	5.32	48	4	0	1	7	N		.26	6.44	6.44	3	31	.49	5	0	1	415.1784	NEUTRAL	C26H25NO4	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc5OCOc5c4
201201	CHEMBL332462		0	415.48	5.32	48	4	0	1	7	N		.26	6.44	6.44	3	31	.49	5	0	1	415.1784	NEUTRAL	C26H25NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc5OCOc5c4
201202	CHEMBL120877		0	428.52	4.67	58.64	3	1	0	8	N		.28	4.95	4.95	3	32	.53	5	1	0	428.21	NEUTRAL	C27H28N2O3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(NC(=O)C)cc4
201217	CHEMBL331668		0	442.59	6.41	32.78	3	0	1	10	N		7.22	7.15	6.93	3	33	.34	4	0	1	442.262	NEUTRAL	C29H34N2O2	CCN(CC)c1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4
201232	CHEMBL123715		0	401.5	4.95	49.77	3	1	0	8	N		.22	4.56	4.56	3	30	.54	4	1	0	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(CO)cc4
201238	CHEMBL123217		0	386.49	4.8	55.56	3	1	0	7	N		4.4	4.59	4.59	3	29	.47	4	2	0	386.1994	NEUTRAL	C25H26N2O2	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(N)cc4
201251	CHEMBL334314		0	405.92	6.21	29.54	2	0	1	7	N			6.12	6.12	3	29	.44	3	0	1	405.1496	NEUTRAL	C25H24ClNO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(Cl)cc4
201252	CHEMBL123329	SCH-53695	0	387.47	5.31	49.77	3	1	1	7	N	9.72	.52	5.2	5.2	3	29	.56	4	1	1	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(O)cc4
201265	CHEMBL443280		0	415.52	5.35	38.77	3	0	1	9	N		.24	5.35	5.35	3	31	.44	4	0	1	415.2147	NEUTRAL	C27H29NO3	COCc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201266	CHEMBL333439		0	385.5	6.04	29.54	2	0	1	7	N		.4	6.23	6.23	3	29	.46	3	0	1	385.2042	NEUTRAL	C26H27NO2	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(C)cc4
201268	CHEMBL122463		0	387.47	5.31	49.77	3	1	1	7	N	9.72	.52	5.2	5.2	3	29	.56	4	1	1	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(O)cc4
201269	CHEMBL334201		0	464.58	4.46	84.09	4	1	0	9	N	8.35	.2	4.45	4.4	3	33	.47	6	1	0	464.177	NEUTRAL	C26H28N2O4S	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(NS(=O)(=O)C)cc4
201270	CHEMBL122545		0	414.54	5.71	32.78	3	0	1	8	N		4.86	6.44	6.44	3	31	.44	4	0	1	414.2307	NEUTRAL	C27H30N2O2	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(cc4)N(C)C
201280	CHEMBL333932		0	463.57	7.11	38.77	3	0	1	9	N		.27	7.49	7.49	4	35	.25	4	0	1	463.2147	NEUTRAL	C31H29NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(Oc5ccccc5)cc4
201281	CHEMBL420906		0	443.58	6.46	38.77	3	0	1	9	N		.45	7.21	7.21	3	33	.36	4	0	1	443.246	NEUTRAL	C29H33NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)(C)C)cc4
201304	CHEMBL122660		0	429.55	6.41	38.77	3	0	1	10	N		.45	6.95	6.95	3	32	.35	4	0	1	429.2304	NEUTRAL	C28H31NO3	CCCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201305	CHEMBL123752		0	415.52	5.88	38.77	3	0	1	9	N		.45	6.44	6.44	3	31	.41	4	0	1	415.2147	NEUTRAL	C27H29NO3	CCOc1ccc(cc1)[C@@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201347	CHEMBL123833		0	463.57	7.11	38.77	3	0	1	9	N			7.9	7.9	4	35	.25	4	0	1	463.2147	NEUTRAL	C31H29NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(Oc5ccccc5)cc4
201348	CHEMBL432830		0	455.47	7.67	38.77	3	0	1	9	N			6.98	6.98	3	33	.31	4	0	1	455.1708	NEUTRAL	C26H24F3NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC(F)(F)F)cc4
201350	CHEMBL334199		0	415.52	5.88	38.77	3	0	1	9	N		.45	6.44	6.44	3	31	.41	4	0	1	415.2147	NEUTRAL	C27H29NO3	CCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201351	CHEMBL122387		0	401.5	5.53	38.77	3	0	1	8	N		.33	6.42	6.42	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4OC
201366	CHEMBL121819		0	443.53	5.98	55.84	4	0	1	10	N			6.7	6.7	3	33	.22	5	0	1	443.2097	NEUTRAL	C28H29NO4	CCC(=O)Oc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC)cc4
201369	CHEMBL122742		0	449.56	5.08	72.06	4	0	1	8	N			4.8	4.8	3	32	.45	5	0	1	449.1661	NEUTRAL	C26H27NO4S	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(cc4)S(=O)(=O)C
201370	CHEMBL333732		0	443.58	6.86	38.77	3	0	1	11	N		.44	7.46	7.46	3	33	.24	4	0	1	443.246	NEUTRAL	C29H33NO3	CCCCOc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
201397	CHEMBL123706		0	429.55	6.26	38.77	3	0	1	9	N		.59	6.8	6.8	3	32	.38	4	0	1	429.2304	NEUTRAL	C28H31NO3	COc1ccc(cc1)N2[C@@H]([C@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)C)cc4
201398	CHEMBL331924		0	429.55	6.26	38.77	3	0	1	9	N		.59	6.8	6.8	3	32	.38	4	0	1	429.2304	NEUTRAL	C28H31NO3	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(OC(C)C)cc4
201407	CHEMBL122755		0	417.56	6.09	54.84	3	0	1	8	N			6.33	6.33	3	30	.33	3	0	1	417.1762	NEUTRAL	C26H27NO2S	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(SC)cc4
326428	CHEMBL194164		0	410.42	1.43	102.01	6	1	0	10	N	12.84		.15	.15	2	30	.47	8	1	0	410.1478	NEUTRAL	C22H22N2O6	COC(=O)CNC(=O)C(N1C(CC1=O)C(=O)OCc2ccccc2)c3ccccc3
326432	CHEMBL369892		0	363.41	1.07	87.54	5	1	0	6	N		.44	-.78	-.78	2	27	.78	7	1	0	363.1695	NEUTRAL	C20H21N5O2	CC1CN(C(Cc2ccccc2)C(=O)NCC3N=Cc4cncnc34)C1=O
326461	CHEMBL196457		0	308.37	2.2	49.41	2	1	0	6	N			1	1	2	23	.83	4	1	0	308.1525	NEUTRAL	C19H20N2O2	O=C(NCc1ccccc1)C(Cc2ccccc2)N3CCC3=O
326462	CHEMBL196458		0	300.4	2.48	49.41	2	1	0	5	N			.78	.78	1	22	.85	4	1	0	300.1838	NEUTRAL	C18H24N2O2	O=C(NCC1CCCCC1)C(N2CCC2=O)c3ccccc3
326475	CHEMBL195931		0	435.48	1.46	113.85	7	1	0	10	N		.44	-1.13	-1.13	2	32	.44	9	1	0	435.1907	NEUTRAL	C23H25N5O4	CCCC(N1C(CC1=O)C(=O)OCc2ccccc2)C(=O)NCC3N=Cc4cncnc34
326483	CHEMBL371518		0	465.54	2.43	104.8	5	2	0	11	N	12.63		.81	.81	2	34	.39	8	2	0	465.2264	NEUTRAL	C26H31N3O5	COC(=O)C(Cc1ccccc1)NC(=O)C2CC(=O)N2C(C(=O)NCC(C)C)c3ccccc3
326490	CHEMBL362951		0	424.45	1.75	102.01	6	1	0	11	N	13.27		.83	.83	2	31	.44	8	1	0	424.1634	NEUTRAL	C23H24N2O6	COC(=O)CNC(=O)C(Cc1ccccc1)N2C(CC2=O)C(=O)OCc3ccccc3
326496	CHEMBL363637		0	428.48	3.3	75.71	4	1	0	9	N			1.61	1.61	3	32	.42	6	1	0	428.1736	NEUTRAL	C26H24N2O4	O=C(NCc1ccccc1)C(N2C(CC2=O)C(=O)OCc3ccccc3)c4ccccc4
326501	CHEMBL195616		0	328.45	3.27	49.41	2	1	0	6	N			2.26	2.26	1	24	.82	4	1	0	328.2151	NEUTRAL	C20H28N2O2	CC1CN(C(Cc2ccccc2)C(=O)NCC3CCCCC3)C1=O
326504	CHEMBL193339		0	308.37	2.25	49.41	2	1	0	5	N			.43	.43	2	23	.86	4	1	0	308.1525	NEUTRAL	C19H20N2O2	CC1CC(=O)N1C(C(=O)NCc2ccccc2)c3ccccc3
326505	CHEMBL371594		0	465.54	2.56	104.81	5	2	0	12	N	12.63		.96	.96	2	34	.29	8	2	0	465.2264	NEUTRAL	C26H31N3O5	CCCCNC(=O)C(N1C(CC1=O)C(=O)NC(Cc2ccccc2)C(=O)OC)c3ccccc3
326516	CHEMBL436294		0	349.39	.75	87.54	5	1	0	5	N	13.67	.44	-1.73	-1.73	2	26	.81	7	1	0	349.1539	NEUTRAL	C19H19N5O2	CC1CN(C(C(=O)NCC2N=Cc3cncnc23)c4ccccc4)C1=O
326527	CHEMBL436121		0	469.49	1.71	113.85	7	1	0	9	N	13.67	.44	-.55	-.55	3	35	.38	9	1	0	469.175	NEUTRAL	C26H23N5O4	O=C(NCC1N=Cc2cncnc12)C(N3C(CC3=O)C(=O)OCc4ccccc4)c5ccccc5
326547	CHEMBL196060		0	288.38	2.27	49.41	2	1	0	6	N			1.15	1.15	1	21	.82	4	1	0	288.1838	NEUTRAL	C17H24N2O2	CC(C)CNC(=O)C(Cc1ccccc1)N2CC(C)C2=O
326548	CHEMBL372176		0	350.45	3.55	49.41	2	1	0	8	N			3.32	3.32	2	26	.59	4	1	0	350.1994	NEUTRAL	C22H26N2O2	CCCCNC(=O)C(Cc1ccccc1)N2C(CC2=O)c3ccccc3
326554	CHEMBL426647		0	274.36	1.81	49.41	2	1	0	6	N			.62	.62	1	20	.8	4	1	0	274.1681	NEUTRAL	C16H22N2O2	CC(C)CNC(=O)C(Cc1ccccc1)N2CCC2=O
326555	CHEMBL371078		0	330.42	2.15	69.64	3	2	0	6	N	12.62		1.41	1.41	1	24	.79	5	2	0	330.1943	NEUTRAL	C19H26N2O3	OC1CN(C(Cc2ccccc2)C(=O)NCC3CCCCC3)C1=O
326560	CHEMBL196978		0	479.57	2.75	104.8	5	2	0	12	N	12.83		1.74	1.74	2	35	.36	8	2	0	479.242	NEUTRAL	C27H33N3O5	COC(=O)C(Cc1ccccc1)NC(=O)C2CC(=O)N2C(Cc3ccccc3)C(=O)NCC(C)C
326561	CHEMBL197266		0	448.55	4.37	75.71	4	1	0	9	N			3.04	3.04	2	33	.46	6	1	0	448.2362	NEUTRAL	C27H32N2O4	CC1C(N(C(C(=O)NCC2CCCCC2)c3ccccc3)C1=O)C(=O)OCc4ccccc4
326573	CHEMBL196718		0	314.42	2.86	49.41	2	1	0	5	N			1.32	1.32	1	23	.85	4	1	0	314.1994	NEUTRAL	C19H26N2O2	CC1CC(=O)N1C(C(=O)NCC2CCCCC2)c3ccccc3
326578	CHEMBL372844		0	302.41	2.98	49.41	2	1	0	8	N			2.05	2.05	1	22	.59	4	1	0	302.1994	NEUTRAL	C18H26N2O2	CCCCNC(=O)C(CCC)N1C(CC1=O)c2ccccc2
326599	CHEMBL193437		0	471.59	3.17	104.8	5	2	0	12	N	12.83		1.61	1.61	1	34	.36	8	2	0	471.2733	NEUTRAL	C26H37N3O5	CCCC(N1C(CC1=O)C(=O)NC(Cc2ccccc2)C(=O)OC)C(=O)NCC3CCCCC3
326600	CHEMBL364046		0	556.57	.58	163.17	9	3	1	11	N	11.29	.44	-.61	-.61	3	41	.23	12	3	1	556.207	NEUTRAL	C29H28N6O6	COC(=O)C(Cc1ccccc1)NC(=O)C2C(O)C(=O)N2C(C(=O)NCC3N=Cc4cncnc34)c5ccccc5
326609	CHEMBL195233		0	363.41	.89	87.54	5	1	0	6	N	13.95	2.73	-.26	-.26	2	27	.77	7	1	0	363.1695	NEUTRAL	C20H21N5O2	CC1CC(=O)N1C(Cc2ccccc2)C(=O)NCC3C=Nc4cncnc34
326613	CHEMBL195528		0	390.43	1.63	102.01	6	1	0	11	N	13.31		-.05	-.05	1	28	.46	8	1	0	390.1791	NEUTRAL	C20H26N2O6	CCCC(N1C(C(C)C1=O)C(=O)OCc2ccccc2)C(=O)NCC(=O)OC
326623	CHEMBL196888		0	336.43	3.23	49.41	2	1	0	7	N			2.37	2.37	2	25	.62	4	1	0	336.1838	NEUTRAL	C21H24N2O2	CCCCNC(=O)C(N1C(CC1=O)c2ccccc2)c3ccccc3
326624	CHEMBL193721		0	411.46	1.9	87.54	5	1	0	6	N	13.67	.44	.28	.28	3	31	.63	7	1	0	411.1695	NEUTRAL	C24H21N5O2	O=C(NCC1N=Cc2cncnc12)C(N3C(CC3=O)c4ccccc4)c5ccccc5
329036	CHEMBL382923		0	585.59	2.53	139.92	8	5	1	10	N	13.26		1.93	1.93	3	42	.23	9	5	0	585.2174	NEUTRAL	C31H33F2NO8	OCC1OC(COc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O
329038	CHEMBL196217		0	649.66	2.69	171.43	10	4	1	11	N	12.78		1.93	1.93	3	45	.18	11	4	1	649.1793	NEUTRAL	C31H33F2NO10S	COC1OC(CS(=O)(=O)Oc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O
329040	CHEMBL365526		0	649.66	2.11	182.43	10	5	1	11	N	13.05		.8	.8	3	45	.15	11	5	1	649.1793	NEUTRAL	C31H33F2NO10S	OCC1OC(CS(=O)(=O)Oc2ccc(cc2)[C@@H]3[C@@H](CCC(O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)C(O)C(O)C1O
329052	CHEMBL370548		0	359.44	5.77	20.31	1	0	1	6	N			6.04	6.04	3	27	.51	2	0	1	359.1685	NEUTRAL	C24H22FNO	Fc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccccc4
329060	CHEMBL198686		0																					C31H37F2NO5SSi	CC(C)(C)[Si](C)(C)OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OS(=O)(=O)C)cc3)c4ccc(F)cc4
329076	CHEMBL199141		0	487.52	4.43	92.29	5	1	0	8	N			3.41	3.41	3	34	.38	6	1	0	487.1265	NEUTRAL	C25H23F2NO5S	CS(=O)(=O)Oc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
329085	CHEMBL198414		0	549.59	6.01	92.29	5	1	2	9	N			5.13	5.13	4	39	.2	6	1	1	549.1422	NEUTRAL	C30H25F2NO5S	OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OS(=O)(=O)c4ccccc4)cc3)c5ccc(F)cc5
329096	CHEMBL195023		0	465.53	5.79	49.77	3	1	1	8	N			5.97	5.97	3	34	.43	4	1	1	465.2116	NEUTRAL	C28H29F2NO3	CC(C)(C)Oc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
344336	CHEMBL203730		0	223.29	1.47	54.84	3	0	0	3	Y			.99	.99	1	15	.58	3	0	0	223.0667	NEUTRAL	C11H13NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2
346664	CHEMBL383191		0	383.46	-4.13	135.47	7	3	0	5	N	4.27	8.31	-1.23	-3.83	0	26	.41	8	3	0	383.1515	ACID	C17H25N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3CN[C@@H](C3)C(=O)N(C)C
346676	CHEMBL207169		0																					C15H29NO4Si	CCOC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
353984	CHEMBL214386		0	349.77	-2.48	112.72	5	3	0	4	N	3.11	6.87	-1.6	-4.84	1	24	.52	7	4	0	349.0829	ACID	C16H16ClN3O4	NC(C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
367327	CHEMBL374539		0	661.7	-.63	176.09	11	3	2	9	N	2.46	6.25	2.11	-2.02	2	47	.23	12	3	1	661.2006	ACID	C33H32FN5O7S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O)CC4)c(F)cc3C1=O
367328	CHEMBL218556		0	781.85	1.16	174.32	12	2	2	13	N	6.44	6.25	4.93	3.98	3	56	.14	13	2	1	781.2582	ACID	C41H40FN5O8S	COc1ccc(COC(=O)C2=C(CN3CCN(CC3)c4cc5N(C=C(C(=O)O)C(=O)c5cc4F)C6CC6)CS[C@@H]7[C@H](NC(=O)Cc8ccccc8)C(=O)N27)cc1
367329	CHEMBL219053		0	705.71	2.31	202.39	12	3	2	10	N	2.65	.9	2.45	-2	2	50	.24	14	3	1	705.1905	ACID	C34H32FN5O9S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)O)c(F)cc3C1=O
367330	CHEMBL219054		0	871.93	5.73	191.39	12	2	3	14	N	4.1	.67	.39	-2.53	4	63	.09	14	2	2	871.2687	ACID	C47H42FN5O9S	OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)OCC5=C(N6[C@H](SC5)[C@H](NC(=O)Cc7ccccc7)C6=O)C(=O)OC(c8ccccc8)c9ccccc9)c(F)cc3C1=O
367331	CHEMBL384452		0	578.42	3.75	110.24	6	1	1	9	N	13.61		3.02	3.02	2	33	.21	7	1	0	578.0372	NEUTRAL	C24H23IN2O5S	COc1ccc(COC(=O)C2=C(CI)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
367332	CHEMBL218159		0	514.59	3.5	121.24	6	2	1	9	N	13.65		2.91	2.91	3	37	.33	7	2	0	514.1562	NEUTRAL	C29H26N2O5S	OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
367379	CHEMBL385813		0	486.97	3.07	110.24	6	1	0	9	N	13.61		2.48	2.48	2	33	.33	7	1	0	486.1016	NEUTRAL	C24H23ClN2O5S	COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
371579	CHEMBL389847	R-1558 | Tomopenem | Ro-490846 | R-1L5685 | Ro-4908463 | CS-023 | R-115685	0	537.63	-5.92	217.68	9	6	2	9	N	4.27	11.09	-4.16	-7.16	0	37	.09	13	7	2	537.237	ZWITTERION	C23H35N7O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3C[C@H](N(C)C3)C(=O)N4CC[C@@H](C4)NC(=O)CNC(=N)N
371631	CHEMBL1435	Ancef | 46083 | Kefzol | Cefazil | Zolicef | Cefazolin | Cephazolin | SK&F-41558 | Cefazolin Sodium	4	454.51	-1.33	234.92	11	2	1	7	N	2.6	.45	-.7	-4.41	2	29	.37	12	2	1	454.03	ACID	C14H14N8O4S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1
371655	CHEMBL1436	Ximos | Cefuroximine | Cefuroxime Sodium | Cefuroxime | Anaptivan | Ceftin | 640/359 | Kefuros | Kefurox | Zinacef	4	424.39	-.4	199.06	9	3	0	8	N	2.59		.26	-3.48	1	29	.28	12	4	1	424.0689	ACID	C16H16N4O8S	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3occc3
371745	CHEMBL222645	Floxapen | BRL-2039 | Floxacillin | Flucloxacillin Sodium | Flucloxacillin	0	453.87	2.51	138.04	6	2	0	4	N	2.44		2.89	-.84	2	30	.68	8	2	0	453.0561	ACID	C19H17ClFN3O5S	Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl
372385	CHEMBL186	Cefepime | Cefepime hydrochloride (arginine formulation) | Maxipime | BMY-28142 | Cefepime HCl	4	480.56	-2.98	203.58	9	2	0	7	N	2.46	1.7	-2.84	-2.29	1	32	.18	11	3	1	480.125	ACID	C19H24N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCCC3)\c4csc(N)n4
372780	CHEMBL222913	Ceftiofur | Ceftiofur HCl | CM-31-916 | Ceftiofur Sodium | U-64279A | U-64279E	0	523.56	.71	256.26	11	3	2	9	N	2.63	1.7	1.66	-2.1	2	34	.23	12	4	1	523.029	ACID	C19H17N5O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)\c4csc(N)n4
374064	CHEMBL1443	Unipen | Nallpen | WY-3277 | Nafcillin | Nafcillin Sodium	4	414.47	2.33	121.24	6	2	0	5	N	2.44		2.6	-1.13	2	29	.72	7	2	0	414.1249	ACID	C21H22N2O5S	CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O
375174	CHEMBL225625		0	580.61	-.71	202.72	9	2	1	8	N	4.07	5.96	-5.27	-4.68	3	41	.2	13	3	1	580.174	ACID	C27H28N6O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3)N6CCOCC6
375407	CHEMBL434744		0	430.48	-2.36	152.47	7	3	0	5	N	4.25	7.21	-1.72	-4.51	2	30	.35	9	3	0	430.1311	ACID	C20H22N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)[C@@H]5CCCN5)c4s3
375415	CHEMBL225509		0	446.48	-3.45	172.7	8	4	0	5	N	4.25	6.4	-2.15	-5.12	2	31	.27	10	4	0	446.126	ACID	C20H22N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)[C@@H]5C[C@@H](O)CN5)c4s3
375416	CHEMBL442797		0	444.5	-1.91	152.47	7	3	0	5	N	4.25	7.51	-1.35	-4.01	2	31	.36	9	3	0	444.1467	ACID	C21H24N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)C5CCCCN5)c4s3
375425	CHEMBL387763		0	444.5	-2.34	152.47	7	3	0	5	N	4.26	9.57	-2.46	-4.96	2	31	.35	9	3	0	444.1467	ZWITTERION	C21H24N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)C5CCNCC5)c4s3
375426	CHEMBL225643		0	443.5	1.89	168.69	6	2	0	5	N	4.26	3.2	-.53	-3.56	3	30	.45	8	2	0	443.061	ACID	C20H17N3O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cccs5)c4s3
375437	CHEMBL388379		0	444.48	.69	181.58	7	2	0	5	N	4.25	2.42	-1.89	-4.93	3	30	.43	9	2	0	444.0562	ACID	C19H16N4O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cncs5)c4s3
375438	CHEMBL224924		0	438.46	.79	153.33	7	2	0	5	N	4.25	2.5	-1.83	-4.87	3	31	.44	9	2	0	438.0998	ACID	C21H18N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cccnc5)c4s3
375446	CHEMBL389417		0	438.46	.79	153.33	7	2	0	5	N	4.24	2.04	-2.03	-5.08	3	31	.44	9	2	0	438.0998	ACID	C21H18N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5ccncc5)c4s3
375453	CHEMBL389448		0	488.52	2.13	153.33	7	2	0	5	N	4.25	2.5	-.29	-3.33	4	35	.32	9	2	0	488.1154	ACID	C25H20N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cnc6ccccc6c5)c4s3
375460	CHEMBL224385		0	490.53	2.44	145.38	6	2	0	5	N	4.27	3.67	0	-3.02	4	35	.33	9	2	0	490.1311	ACID	C25H22N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3cn4cnc(C(=O)c5cn(C)c6ccccc56)c4s3
375461	CHEMBL376589	CP-5068	0	436.51	-1.67	185.59	6	2	0	6	N	4.11		-5.47	-4.87	2	29	.31	9	3	0	436.0875	ACID	C18H20N4O5S2	CSc1c2sc(cn2c[n+]1CC(=O)N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
375468	CHEMBL224839		0	452.48	.07	147.16	6	1	0	5	N	4.23	1.48	-4.84	-4.24	3	32	.33	9	1	0	452.1154	ACID	C22H20N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](C)c5)c4s3
375469	CHEMBL387640	ME1036	0	495.51	-1.08	190.25	7	2	0	7	N	4.23	1.35	-5.68	-5.08	3	35	.24	11	3	1	495.1213	ACID	C23H21N5O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3
375475	CHEMBL388160		0	560.6	-1.77	227.73	8	3	1	9	N	4.23	1.47	-6.74	-6.14	3	38	.15	13	4	1	560.1148	ACID	C23H24N6O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCNS(=O)(=O)N)c5)c4s3
375483	CHEMBL390365		0	528.58	1.65	147.16	6	1	1	7	N	4.23	1.53	-3.75	-3.15	4	38	.22	9	1	0	528.1467	ACID	C28H24N4O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](Cc6ccccc6)c5)c4s3
375489	CHEMBL225371		0	496.49	-.45	184.45	8	2	0	7	N	2.21	1.38	-5.45	-5.85	3	35	.25	11	2	1	496.1053	ACID	C23H20N4O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)O)c5)c4s3
375517	CHEMBL223500		0	544.6	-.33	189.67	8	1	1	8	N	4.23	1.42	-6.28	-5.68	3	37	.23	11	1	1	544.1086	ACID	C24H24N4O7S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCS(=O)(=O)C)c5)c4s3
375523	CHEMBL375052		0	509.58	.21	150.4	7	1	1	8	N	4.23	7.78	-5.33	-5.21	3	36	.26	10	1	0	509.1733	ACID	C25H27N5O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CCN(C)C)c5)c4s3
375533	CHEMBL438658		0	509.53	-1.12	190.25	7	2	1	7	N	4.23	2.36	-4.27	-3.67	3	36	.23	11	3	1	509.1369	ACID	C24H23N5O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(C)nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3
375542	CHEMBL426007		0	523.56	-.45	190.25	7	2	1	8	N	4.24	2.29	-3.76	-3.16	3	37	.23	11	3	1	523.1526	ACID	C25H25N5O6S	CCc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
375552	CHEMBL376604		0	535.57	-.36	190.25	7	2	1	8	N	4.23	2.51	-3.6	-3	3	38	.22	11	3	1	535.1526	ACID	C26H25N5O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3)C6CC6
375560	CHEMBL225502		0	539.56	-1.38	199.48	8	2	1	9	N	4.22	.88	-4.78	-4.18	3	38	.19	12	3	1	539.1475	ACID	C25H25N5O7S	COCc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
375578	CHEMBL224075		0	529.95	-.22	190.25	7	2	1	7	N	4.18		-4.34	-3.74	3	36	.24	11	3	1	529.0823	ACID	C23H20ClN5O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4c(Cl)nc(C(=O)c5ccc[n+](CC(=O)N)c5)c4s3
375586	CHEMBL390366		0	541.6	-.01	215.55	8	2	1	8	N	4.2	.85	-4.05	-3.45	3	37	.17	11	3	1	541.109	ACID	C24H23N5O6S2	CSc1nc(C(=O)c2ccc[n+](CC(=O)N)c2)c3sc(cn13)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
375621	CHEMBL225280		0	524.55	.13	173.45	8	1	1	9	N	4.23	1.38	-4.3	-3.7	3	37	.18	11	1	1	524.1366	ACID	C25H24N4O7S	CCOC(=O)C[n+]1cccc(c1)C(=O)c2ncn3cc(sc23)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
375628	CHEMBL224938		0	494.52	-.35	164.23	7	1	0	7	N	4.23	1.37	-4.89	-4.29	3	35	.27	10	1	0	494.126	ACID	C24H22N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)C)c5)c4s3
375637	CHEMBL388989		0	548.49	.74	164.23	7	1	1	8	N	4.23	1.26	-3.77	-3.17	3	38	.25	10	1	0	548.0977	ACID	C24H19F3N4O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])c3cn4cnc(C(=O)c5ccc[n+](CC(=O)C(F)(F)F)c5)c4s3
378225	CHEMBL1449	Ticar | Monapen | Ticarcillin Monosodium | Ticarcillin Disodium | Ticarcillin Sodium | Ticarcillin | Ticillin | BRL-2288	4	384.43	.39	177.55	7	3	0	5	N	2.44		1.24	-3.51	1	25	.49	8	3	0	384.045	ACID	C15H16N2O6S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O
381097	CHEMBL229498		0	422.52	-1.35	168.52	6	2	0	6	N	4.09	5.87	-5.9	-5.31	2	28	.33	8	3	0	422.1082	ACID	C18H22N4O4S2	CSc1c2sc(cn2c[n+]1CCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381120	CHEMBL374401		0	436.55	-1.29	168.52	6	2	0	7	N	4.12	8.25	-6.12	-6.2	2	29	.31	8	3	0	436.1239	ACID	C19H24N4O4S2	CSc1c2sc(cn2c[n+]1CCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381121	CHEMBL263270		0	450.57	-.71	168.52	6	2	0	8	N	4.13	9.72	-6.06	-6.44	2	30	.23	8	3	0	450.1395	ZWITTERION	C20H26N4O4S2	CSc1c2sc(cn2c[n+]1CCCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381123	CHEMBL229661		0	478.63	.2	168.52	6	2	0	10	N	4.13	10.52	-5.63	-6.02	2	32	.21	8	3	0	478.1708	ZWITTERION	C22H30N4O4S2	CSc1c2sc(cn2c[n+]1CCCCCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381125	CHEMBL388498		0	448.56	-1.01	154.53	6	2	0	5	N	4.12	7.88	-5.34	-5.23	2	30	.34	8	2	0	448.1239	ACID	C20H24N4O4S2	CSc1c2sc(cn2c[n+]1[C@H]3CCNC3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381127	CHEMBL229662		0	462.59	-.95	154.53	6	2	0	5	N	4.12	8.83	-5.47	-5.76	2	31	.33	8	2	0	462.1395	ZWITTERION	C21H26N4O4S2	CSc1c2sc(cn2c[n+]1C3CCNCC3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381129	CHEMBL229663		0	462.59	-.43	154.53	6	2	0	6	N	4.12	8.76	-5.51	-5.78	2	31	.34	8	2	0	462.1395	ZWITTERION	C21H26N4O4S2	CSc1c2sc(cn2c[n+]1C[C@@H]3CCCN3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381136	CHEMBL229712		0	463.57	-1.29	178.38	6	3	0	9	N	4.13	10.47	-6.03	-6.43	2	31	.1	9	3	0	463.1348	ZWITTERION	C20H25N5O4S2	CSc1c2sc(cn2c[n+]1CCCNC=N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381139	CHEMBL388499		0	477.6	-1.22	178.38	6	3	0	9	N	4.13	11.37	-5.9	-6.3	2	32	.1	9	3	0	477.1504	ZWITTERION	C21H27N5O4S2	CSc1c2sc(cn2c[n+]1CCCNC(=N)C)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381141	CHEMBL390067		0	489.61	-1.16	169.59	6	2	0	6	N	4.12	10.15	-5.65	-6.05	2	33	.17	9	2	0	489.1504	ZWITTERION	C22H27N5O4S2	CSc1c2sc(cn2c[n+]1[C@H]3CCN(C3)C(=N)C)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381143	CHEMBL390068		0	495.64	-.22	217.67	7	3	0	9	N	4.13	8.43	-5.75	-5.9	2	32	.11	9	4	0	495.1069	ACID	C20H25N5O4S3	CSc1c2sc(cn2c[n+]1CCCSC(=N)N)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381146	CHEMBL229507		0	557.71	1.24	217.67	7	3	1	9	N	4.13	8.34	-4.49	-4.6	3	37	.12	9	4	0	557.1225	ACID	C25H27N5O4S3	CSc1c2sc(cn2c[n+]1Cc3cccc(CSC(=N)N)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381155	CHEMBL426365		0	478.58	-1.52	174.76	7	3	0	6	N	4.12	7.88	-5.77	-5.69	2	32	.26	9	3	0	478.1345	ACID	C21H26N4O5S2	CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@H](CO)C3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381156	CHEMBL438479		0	506.6	-1.17	180.83	8	2	1	7	N	4.12	5.61	-4.88	-4.29	2	34	.2	10	2	0	506.1294	ACID	C22H26N4O6S2	COC(=O)[C@@H]1C[C@@H](CN1)[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381157	CHEMBL388303		0	492.57	-4.1	191.83	8	3	0	6	N	2.04	8.5	-5.05	-4.51	2	33	.21	10	3	0	492.1137	ACID	C21H24N4O6S2	CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@@H](C3)C(=O)O)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381158	CHEMBL229558		0	519.64	-1.61	174.84	7	2	1	6	N	4.12	6.57	-4.44	-3.85	2	35	.26	10	2	0	519.161	ACID	C23H29N5O5S2	CSc1c2sc(cn2c[n+]1[C@@H]3CN[C@@H](C3)C(=O)N(C)C)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
381159	CHEMBL442060		0	450.57	-.84	168.52	6	2	0	7	N	4.13	8.31	-6.17	-6.27	2	30	.32	8	3	0	450.1395	ACID	C20H26N4O4S2	CSc1c2sc(cn2c[n+]1C[C@H](C)CN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381160	CHEMBL229559		0	466.57	-1.46	177.75	7	2	0	8	N	4.12	6.41	-6.13	-5.57	2	31	.27	9	3	0	466.1345	ACID	C20H26N4O5S2	CO[C@H](CN)C[n+]1cn2cc(sc2c1SC)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381161	CHEMBL229611		0	484.56	-1.32	177.75	7	2	0	9	N	4.12	5.95	-5.9	-5.31	2	32	.25	9	3	0	484.125	ACID	C20H25FN4O5S2	CSc1c2sc(cn2c[n+]1C[C@@H](CN)OCF)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381162	CHEMBL389877		0	452.55	-1.86	188.75	7	3	0	7	N	4.12	6.78	-6.9	-6.55	2	30	.25	9	4	0	452.1188	ACID	C19H24N4O5S2	CSc1c2sc(cn2c[n+]1C[C@H](O)CN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381163	CHEMBL229612		0	482.64	-.74	193.82	7	2	0	9	N	4.13	8.81	-5.36	-5.64	2	31	.2	8	3	0	482.1116	ZWITTERION	C20H26N4O4S3	CSc1c2sc(cn2c[n+]1CCSCCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
381164	CHEMBL229613		0	514.64	-1.76	211.04	8	2	1	9	N	4.12	6.93	-6.46	-5.97	2	33	.22	10	3	0	514.1014	ACID	C20H26N4O6S3	CSc1c2sc(cn2c[n+]1CCS(=O)(=O)CCN)C3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)[O-]
382935	CHEMBL389492		0	445.85	1.56	114.04	6	2	0	8	N	9	.38	1.23	1.2	2	31	.21	9	2	0	445.1041	NEUTRAL	C21H20ClN3O6	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3
382936	CHEMBL226998		0	480.3	2.23	114.04	6	2	0	8	N	8.18		1.31	1.22	2	32	.2	9	2	0	479.0651	NEUTRAL	C21H19Cl2N3O6	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3Cl
382937	CHEMBL227054		0	480.3	2.23	114.04	6	2	0	8	N	8.7		2.09	2.04	2	32	.2	9	2	0	479.0651	NEUTRAL	C21H19Cl2N3O6	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3cccc(Cl)c3
382938	CHEMBL387513		0	480.3	2.23	114.04	6	2	0	8	N	8.56		2.06	2	2	32	.2	9	2	0	479.0651	NEUTRAL	C21H19Cl2N3O6	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccc(Cl)cc3
382939	CHEMBL227055		0	490.85	1.46	159.85	8	2	0	9	N	8.31		.98	.94	2	34	.1	12	2	1	490.0891	NEUTRAL	C21H19ClN4O8	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccccc3[N+](=O)[O-]
382940	CHEMBL227109		0	490.85	1.46	159.85	8	2	0	9	N	8.34		1.47	1.38	2	34	.1	12	2	1	490.0891	NEUTRAL	C21H19ClN4O8	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3cccc(c3)[N+](=O)[O-]
382941	CHEMBL387730		0	490.85	1.46	159.85	8	2	0	9	N	8.15		1.6	1.56	2	34	.1	12	2	1	490.0891	NEUTRAL	C21H19ClN4O8	COc1cc(ccc1OC(=O)C)[C@@H]2[C@H](Cl)C(=O)N2NC(=O)CC(=O)Nc3ccc(cc3)[N+](=O)[O-]
382942	CHEMBL227110		0	422.82	5.28	111.07	6	1	1	5	N	8.45		4.89	4.85	3	30	.2	8	1	1	422.0782	NEUTRAL	C21H15ClN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccccc3)N=Nc4cccc(c4)[N+](=O)[O-]
382943	CHEMBL438845		0	440.81	5.48	111.07	6	1	1	5	N	8.45		5	4.96	3	31	.19	8	1	1	440.0688	NEUTRAL	C21H14ClFN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(F)cc3)N=Nc4cccc(c4)[N+](=O)[O-]
382944	CHEMBL227161		0	457.27	5.94	111.07	6	1	1	5	N	8.45		4.94	4.91	3	31	.17	8	1	1	456.0392	NEUTRAL	C21H14Cl2N4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Cl)cc3)N=Nc4cccc(c4)[N+](=O)[O-]
230601	CHEMBL344810		0	185.2	-.37	71.91	4	0	0	2	N			-1.19	-1.19	0	12	.43	4	0	0	185.0147	NEUTRAL	C7H7NO3S	COC(=O)C1=CSC2CC(=O)N12
230603	CHEMBL138537		0	239.29	1.17	71.91	4	0	0	5	N			.02	.02	0	16	.41	4	0	0	239.0616	NEUTRAL	C11H13NO3S	CC[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C
230606	CHEMBL141727		0	240.28	-1.12	75.15	4	0	0	1	N			-2.82	-2.82	0	16	.54	5	0	0	240.0569	NEUTRAL	C10H12N2O3S	O=C(N1CCOCC1)C2=CSC3CC(=O)N23
230607	CHEMBL141679		0	297.33	.38	98.21	6	0	0	7	N			-.57	-.57	0	20	.38	6	0	0	297.0671	NEUTRAL	C13H15NO5S	C[C@@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C
230609	CHEMBL141860		0	260.31	.57	74.71	3	1	0	3	N			-.69	-.69	1	18	.81	4	1	0	260.0619	NEUTRAL	C13H12N2O2S	O=C(NCc1ccccc1)C2=CSC3CC(=O)N23
230652	CHEMBL138324		0	226.3	-.08	74.71	3	1	0	2	N			-1.09	-1.09	0	15	.67	4	1	0	226.0776	NEUTRAL	C10H14N2O2S	CC(C)(C)NC(=O)C1=CSC2CC(=O)N12
230666	CHEMBL138590		0	274.34	.78	65.92	3	0	0	3	N			-.75	-.75	1	19	.77	4	0	0	274.0776	NEUTRAL	C14H14N2O2S	CN(Cc1ccccc1)C(=O)C2=CSC3CC(=O)N23
230686	CHEMBL336666		0	276.31	.55	83.94	4	1	0	3	N		1.23	-1	-1	1	19	.82	5	1	0	276.0569	NEUTRAL	C13H12N2O3S	COc1ccc(NC(=O)C2=CSC3CC(=O)N23)cc1
230720	CHEMBL137976		0	261.3	1.22	71.91	4	0	0	4	N			.06	.06	1	18	.6	4	0	0	261.046	NEUTRAL	C13H11NO3S	O=C(OCc1ccccc1)C2=CS[C@@H]3CC(=O)N23
230721	CHEMBL337586		0	306.29	1.11	117.73	6	0	0	5	N			-.17	-.17	1	21	.35	7	0	0	306.031	NEUTRAL	C13H10N2O5S	[O-][N+](=O)c1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1
230745	CHEMBL142116		0	261.3	1.22	71.91	4	0	0	4	N			.06	.06	1	18	.6	4	0	0	261.046	NEUTRAL	C13H11NO3S	O=C(OCc1ccccc1)C2=CSC3CC(=O)N23
230790	CHEMBL344699		0	224.28	-.35	65.92	3	0	0	1	N			-2.02	-2.02	0	15	.57	4	0	0	224.0619	NEUTRAL	C10H12N2O2S	O=C(N1CCCC1)C2=CSC3CC(=O)N23
230791	CHEMBL345102		0	226.3	-.11	65.92	3	0	0	3	N			-1.25	-1.25	0	15	.63	4	0	0	226.0776	NEUTRAL	C10H14N2O2S	CCN(CC)C(=O)C1=CSC2CC(=O)N12
230792	CHEMBL422640		0	246.29	.56	74.71	3	1	0	2	N		.38	-.93	-.93	1	17	.78	4	1	0	246.0463	NEUTRAL	C12H10N2O2S	O=C(Nc1ccccc1)C2=CSC3CC(=O)N23
230866	CHEMBL137831		0	319.33	1.07	98.21	6	0	0	6	N			-.02	-.02	1	22	.57	6	0	0	319.0514	NEUTRAL	C15H13NO5S	COC(=O)c1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1
230867	CHEMBL344877		0	291.32	1.2	81.14	5	0	0	5	N			-.05	-.05	1	20	.6	5	0	0	291.0565	NEUTRAL	C14H13NO4S	COc1ccc(COC(=O)C2=CS[C@@H]3CC(=O)N23)cc1
230894	CHEMBL342854		0	291.32	1.2	81.14	5	0	0	5	N			-.05	-.05	1	20	.6	5	0	0	291.0565	NEUTRAL	C14H13NO4S	COc1ccc(COC(=O)C2=CSC3CC(=O)N23)cc1
230923	CHEMBL140949		0	261.3	1.22	71.91	4	0	0	4	N			.06	.06	1	18	.6	4	0	0	261.046	NEUTRAL	C13H11NO3S	O=C(OCc1ccccc1)C2=CS[C@H]3CC(=O)N23
231088	CHEMBL137991		0	297.33	.38	98.21	6	0	0	7	N			-.57	-.57	0	20	.38	6	0	0	297.0671	NEUTRAL	C13H15NO5S	C[C@H](OC(=O)C)[C@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C
231118	CHEMBL343964		0	215.23	-.52	81.14	5	0	0	4	N			-1.39	-1.39	0	14	.36	5	0	0	215.0252	NEUTRAL	C8H9NO4S	COCOC(=O)C1=CSC2CC(=O)N12
231121	CHEMBL342923		0	297.33	.38	98.21	6	0	0	7	N			-.57	-.57	0	20	.38	6	0	0	297.0671	NEUTRAL	C13H15NO5S	C[C@H](OC(=O)C)[C@@H]1[C@H]2SC=C(N2C1=O)C(=O)OCC=C
231122	CHEMBL140015		0	297.33	.38	98.21	6	0	0	7	N			-.57	-.57	0	20	.38	6	0	0	297.0671	NEUTRAL	C13H15NO5S	C[C@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C
231144	CHEMBL139379		0	211.24	.25	71.91	4	0	0	4	N			-1.03	-1.03	0	14	.38	4	0	0	211.0303	NEUTRAL	C9H9NO3S	C=CCOC(=O)C1=CSC2CC(=O)N12
231146	CHEMBL139027		0	303.38	2.45	71.91	4	0	0	7	N			1.8	1.8	1	21	.44	4	0	0	303.0929	NEUTRAL	C16H17NO3S	O=C(OCCCCc1ccccc1)C2=CSC3CC(=O)N23
231147	CHEMBL138663		0	395.6	6.44	71.91	4	0	1	17	N			6.45	6.45	0	27	.16	4	0	1	395.2494	NEUTRAL	C22H37NO3S	CCCCCCCCCCCCCCCCOC(=O)C1=CSC2CC(=O)N12
231180	CHEMBL337318		0	241.31	1.42	71.91	4	0	0	6	N			.84	.84	0	16	.4	4	0	0	241.0773	NEUTRAL	C11H15NO3S	CCCCCOC(=O)C1=CSC2CC(=O)N12
233534	CHEMBL140225		0	143.14	-1.11	49.77	3	1	0	1	Y			-.63	-.63	0	10	.47	4	1	0	143.0582	NEUTRAL	C6H9NO3	OC[C@H]1CN2[C@H](CC2=O)O1
233607	CHEMBL141958		0	315.32	-4.39	142.19	7	4	0	6	N	2.84	8.48	-.56	-3.15	0	22	.36	9	5	0	315.143	ACID	C13H21N3O6	CC(C)C(N)C(=O)NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C(=O)O
235501	CHEMBL143247		0	231.23	-1.18	100.13	5	1	0	1	N	2.72		-.12	-3.83	0	15	.57	6	1	0	231.0201	ACID	C8H9NO5S	C[C@]12C[C@]1(N3[C@@H](CC3=O)S2(=O)=O)C(=O)O
235504	CHEMBL347968		0	231.23	-1.18	100.13	5	1	0	1	N	2.72		-.12	-3.83	0	15	.57	6	1	0	231.0201	ACID	C8H9NO5S	C[C@@]12C[C@@]1(N3[C@@H](CC3=O)S2(=O)=O)C(=O)O
235770	CHEMBL348231		0	866.31	-5.35	321.65	14	9	3	22	N	3.12	7.7	-2.86	-5.53	1	60	.03	22	10	2	865.3373	ACID	C37H52ClN9O13	CC(=O)N(O)CCC[C@@H](N)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
235907	CHEMBL143641		0	440.52	.25	130.75	6	2	0	6	N	2.44		-1.58	-.98	2	31	.49	8	2	0	440.1518	ACID	C22H24N4O4S	C[n+]1ccccc1NC(C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4
235996	CHEMBL344081		0	440.52	.6	130.75	6	2	0	6	N	2.44		-1.85	-1.25	2	31	.5	8	2	0	440.1518	ACID	C22H24N4O4S	C[n+]1ccc(NC(C(=O)NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])c4ccccc4)cc1
236147	CHEMBL143386		0	882.31	-5.59	341.88	15	10	3	22	N			4.72	4.72	1	61	.03	23	11	2	881.3322	NEUTRAL	C37H52ClN9O14	CC(=O)N(O)CCC[C@@H](N)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccc(O)cc3
236164	CHEMBL140531		0	454.76	1.27	110.88	6	1	0	7	N	2.45		2.47	3.07	1	27	.38	7	1	0	453.0084	ACID	C16H18Cl3N3O4S	CC1(C)SC2C(Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C(=O)N2[C@H]1C(=O)[O-]
236166	CHEMBL142875		0	421.53	-2.15	156.29	7	3	0	6	N	4.27	8.88	.01	-2.5	1	28	.44	7	3	0	421.113	ZWITTERION	C19H23N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccns4
236234	CHEMBL357861		0	513.57	1.14	170.55	9	1	1	8	N	2.63	.67	-4.04	-3.44	3	35	.26	10	1	0	513.1053	ACID	C22H20FN7O3S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccc(F)cc5)cc4)C3=O)C(=O)[O-]
236238	CHEMBL344416		0	477.52	-.79	196.84	11	1	1	8	N	2.62	.67	-4.29	-3.69	2	32	.22	12	1	1	477.0889	ACID	C18H19N7O5S2	COC(=O)c1c[n+](C)ccc1N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C
236239	CHEMBL336876		0	433.51	-.16	170.55	9	1	0	6	N	2.63	.67	-5.23	-4.63	2	29	.37	10	1	0	433.0991	ACID	C17H19N7O3S2	Cc1c[n+](C)ccc1N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C
236266	CHEMBL341842		0	381.45	1.45	101.65	5	1	0	5	N	3.13		-3.46	-2.86	2	27	.62	6	1	0	381.1147	ACID	C20H19N3O3S	CC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-]
236267	CHEMBL143607		0	517.51	.21	179.77	10	1	1	10	N	2.63	.67	-3.96	-3.36	2	34	.26	11	1	1	517.0814	ACID	C18H18F3N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(F)(F)F)cc4)C3=O)C(=O)[O-]
236275	CHEMBL337528		0	514.51	.48	182.99	10	1	1	11	N	2.68		-3.16	-2.56	2	36	.15	12	1	1	514.1158	ACID	C23H22N4O8S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](COCc4ccc(cc4)[N+](=O)[O-])cc3)C2=O)C(=O)[O-]
236305	CHEMBL342334		0	397.45	.36	121.88	6	2	0	6	N	2.77		-4	-3.4	2	28	.54	7	2	0	397.1096	ACID	C20H19N3O4S	OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-]
236306	CHEMBL341598		0	449.51	-3	179.77	10	1	0	8	N	2.63	.67	-3.78	-3.18	2	30	.25	11	1	1	449.094	ACID	C17H19N7O4S2	CCO[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
236317	CHEMBL344839		0	666.98	1.59	206.08	12	1	2	13	N	2.62	.67	-.8	-.2	2	41	.11	13	1	1	665.0452	ACID	C23H26Cl3N7O6S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4C(=O)OC(C)(C)C)C3=O)C(=O)[O-]
236350	CHEMBL139831		0	363.39	-.85	127.95	7	1	0	6	N	2.68		-4.82	-4.22	1	25	.4	8	1	0	363.0889	ACID	C16H17N3O5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](C)cc3)C2=O)C(=O)[O-]
236367	CHEMBL343687		0	367.42	1	101.65	5	1	0	5	N	3.01		-3.87	-3.27	2	26	.63	6	1	0	367.0991	ACID	C19H17N3O3S	[O-]C(=O)C1=CCS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12
236370	CHEMBL143413		0	439.48	.73	127.95	7	1	0	8	N	2.68		-3.73	-3.13	2	31	.37	8	1	0	439.1202	ACID	C22H21N3O5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-]
236371	CHEMBL143414		0	510.78	.6	137.18	8	1	1	10	N	2.68		-2.64	-2.04	1	31	.21	9	1	0	508.9982	ACID	C18H18Cl3N3O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](COCC(Cl)(Cl)Cl)cc3)C2=O)C(=O)[O-]
236456	CHEMBL357599		0	419.48	-1	170.55	9	1	0	6	N	2.6	.67	-4.97	-4.37	2	28	.35	10	1	0	419.0834	ACID	C16H17N7O3S2	C[n+]1ccccc1NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C
236465	CHEMBL143806		0	383.46	1.4	101.65	5	1	0	5	N	2.45		1.39	1.99	2	27	.62	6	1	0	383.1304	ACID	C20H21N3O3S	CC1(C)SC2C(Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N2[C@H]1C(=O)[O-]
236512	CHEMBL357662		0	433.51	-.3	170.55	9	1	0	7	N	2.63	.67	-5.32	-4.72	2	29	.35	10	1	0	433.0991	ACID	C17H19N7O3S2	CC[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
236521	CHEMBL358333		0	395.39	-.94	150.48	8	3	0	6	N	7.06		-3.3	-5.11	1	27	.41	10	3	0	395.0787	NEUTRAL	C16H17N3O7S	CS(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
236522	CHEMBL141188		0	317.3	-.56	118.97	6	4	0	4	N	6.34	.92	-2.76	-4.61	1	23	.55	8	4	0	317.1012	ACID	C15H15N3O5	OC(=O)C1=C(O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
236544	CHEMBL337551		0	491.54	-.59	196.84	11	1	1	10	N	2.63	.67	-4.76	-4.16	2	33	.19	12	1	1	491.1046	ACID	C19H21N7O5S2	CCOC(=O)C[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
236547	CHEMBL342504		0	525.6	.79	179.77	10	1	1	10	N	2.63	.67	-3.34	-2.74	3	36	.23	11	1	1	525.1253	ACID	C23H23N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCc5ccccc5)cc4)C3=O)C(=O)[O-]
236548	CHEMBL139772		0	555.63	.9	189	11	1	2	10	N	2.63	.67	-4.59	-3.99	3	38	.21	12	1	1	555.1359	ACID	C24H25N7O5S2	COc1ccc(C[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2)cc1OC
236614	CHEMBL139874		0	419.48	-.65	170.55	9	1	0	6	N	2.63	.67	-5.23	-4.63	2	28	.36	10	1	0	419.0834	ACID	C16H17N7O3S2	C[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
236624	CHEMBL143129		0	495.58	.94	170.55	9	1	0	8	N	2.63	.67	-4.13	-3.53	3	34	.27	10	1	0	495.1147	ACID	C22H21N7O3S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-]
236629	CHEMBL143088		0	395.39	-1.12	158.32	7	3	0	5	N	.35		2.62	-1.13	1	27	.42	10	3	0	395.0787	ACID	C16H17N3O7S	CS(=O)(=O)C1(N2[C@H](CNC1=O)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
236639	CHEMBL139996		0	421.53	-2.01	156.29	7	3	0	6	N	4.27	8.51	.34	-2.21	1	28	.45	7	3	0	421.113	ZWITTERION	C19H23N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C\c4ccsn4
236658	CHEMBL141090		0	449.36	1.19	150.48	8	3	0	7	N	6.89		-2.01	-3.02	1	30	.32	10	3	0	449.0505	NEUTRAL	C16H14F3N3O7S	OC(=O)C1=C(NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)OS(=O)(=O)C(F)(F)F
236688	CHEMBL356512		0	325.43	-.39	100.78	5	1	0	3	N	2.44		-.83	-.23	0	22	.43	6	1	0	325.146	ACID	C15H23N3O3S	CC1(C)S[C@@H]2[C@H](NC=[N+]3CCCCCC3)C(=O)N2[C@H]1C(=O)[O-]
236721	CHEMBL341841		0	525.6	.92	179.77	10	1	1	9	N	2.63	.67	-4.24	-3.64	3	36	.24	11	1	1	525.1253	ACID	C23H23N7O4S2	COc1ccc(C[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2)cc1
236723	CHEMBL341798		0	485.51	.87	139.49	8	2	0	9	N	13.46		-1.46	-1.46	2	34	.3	10	2	0	485.1257	NEUTRAL	C23H23N3O7S	CS(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccccc4
236793	CHEMBL343783		0	581.73	4.27	130.83	6	1	1	10	N	2.64		-2.99	-2.39	4	41	.17	7	1	0	581.1681	ACID	C32H29N4O3S2	[O-]C(=O)C1=C(CSc2cc[n+](Cc3ccccc3)cc2)CS[C@@H]4[C@H](Nc5cc[n+](Cc6ccccc6)cc5)C(=O)N14
236797	CHEMBL342748		0	485.54	.12	183.69	9	1	0	8	N	2.63	.67	-4.89	-4.29	3	33	.26	11	1	1	485.094	ACID	C20H19N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5occc5)cc4)C3=O)C(=O)[O-]
236798	CHEMBL262169		0	509.6	1.26	170.55	9	1	1	9	N	2.63	.67	-4.1	-3.5	3	35	.25	10	1	0	509.1304	ACID	C23H23N7O3S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](CCc5ccccc5)cc4)C3=O)C(=O)[O-]
236827	CHEMBL139553		0	495.58	1.42	170.55	9	1	0	7	N	2.63	.67	-2.94	-2.34	3	34	.29	10	1	0	495.1147	ACID	C22H21N7O3S2	Cc1ccccc1[n+]2ccc(N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])CSc5nnnn5C)cc2
236893	CHEMBL415731		0	459.54	2.15	105.53	5	1	0	7	N	2.45		-4.23	-3.63	3	33	.43	7	1	0	459.1491	ACID	C25H23N4O3S	[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]3[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C(=O)N13
236949	CHEMBL141651		0	520.59	.82	194.33	10	1	1	8	N	2.63	.67	-4.48	-3.88	3	36	.25	11	1	1	520.11	ACID	C23H20N8O3S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccc(cc5)C#N)cc4)C3=O)C(=O)[O-]
236951	CHEMBL142058		0	552.67	1.08	173.79	10	1	1	11	N	2.59	8.02	-4.02	-4.14	3	38	.21	11	1	1	552.1726	ACID	C25H28N8O3S2	CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-]
236993	CHEMBL143966		0	511.64	1.82	180.97	8	1	1	8	N	2.62		-3.13	-2.53	3	34	.27	8	1	0	511.0807	ACID	C23H21N5O3S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](Cc5ccccc5)cc4)C3=O)C(=O)[O-])s1
236994	CHEMBL341862		0	401.87	1.37	101.65	5	1	0	5	N	1.96		-2.51	-1.91	2	27	.6	6	1	0	401.0601	ACID	C19H16ClN3O3S	[O-]C(=O)C1=C(Cl)CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12
237036	CHEMBL343678		0	447.53	.08	170.55	9	1	0	7	N	2.63	.67	-5.56	-4.96	2	30	.35	10	1	0	447.1147	ACID	C18H21N7O3S2	CC(C)[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
237048	CHEMBL142675		0	439.53	.39	121.88	6	2	0	9	N	4.3		-4.39	-3.79	2	31	.33	7	2	0	439.1566	ACID	C23H25N3O4S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cc[n+](Cc4ccccc4)cc3
237068	CHEMBL143537		0	449.51	-.8	179.77	10	1	0	8	N	2.63	.67	-5.23	-4.63	2	30	.3	11	1	1	449.094	ACID	C17H19N7O4S2	COC[n+]1ccc(N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)cc1
237082	CHEMBL143901		0	363.43	-1.2	121.88	6	2	0	7	N	4.3		-5.49	-4.89	1	25	.36	7	2	0	363.1253	ACID	C17H21N3O4S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cc[n+](C)cc3
237083	CHEMBL143726		0	363.43	-1.07	121.88	6	2	0	7	N	4.29		-5.36	-4.76	1	25	.36	7	2	0	363.1253	ACID	C17H21N3O4S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCCNc3cccc[n+]3C
237084	CHEMBL143457		0	353.44	-.62	127.53	7	3	0	7	N	4.29	9.83	-1.06	-3.56	0	24	.41	7	3	0	353.1409	ZWITTERION	C16H23N3O4S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC3=NCCCC3
237092	CHEMBL143794		0	453.93	-.33	170.55	9	1	0	6	N	2.59	.67	-4.56	-3.96	2	29	.35	10	1	0	453.0445	ACID	C16H16ClN7O3S2	C[n+]1cc(Cl)ccc1NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C
237099	CHEMBL357159		0	566.87	.8	179.77	10	1	1	10	N	2.63	.67	-3.05	-2.45	2	34	.19	11	1	1	564.9927	ACID	C18H18Cl3N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](Nc4cc[n+](COCC(Cl)(Cl)Cl)cc4)C3=O)C(=O)[O-]
237124	CHEMBL141556		0	339.41	-1.08	127.53	7	3	0	7	N	4.29	10.18	-1.59	-4.09	0	23	.4	7	3	0	339.1253	ZWITTERION	C15H21N3O4S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC3=NCCC3
237125	CHEMBL142857		0	477.52	-1.14	196.84	11	1	1	8	N	2.6	.67	-4.37	-3.77	2	32	.21	12	1	1	477.0889	ACID	C18H19N7O5S2	COC(=O)c1ccc(NC2C3SCC(=C(N3C2=O)C(=O)[O-])CSc4nnnn4C)[n+](C)c1
237164	CHEMBL356853		0	307.37	-.18	101.65	5	1	0	3	N	2.45		.29	.89	1	21	.62	6	1	0	307.0991	ACID	C14H17N3O3S	C[n+]1ccc(NC2C3SC(C)(C)[C@@H](N3C2=O)C(=O)[O-])cc1
237168	CHEMBL142365		0	351.38	-.21	124.18	6	3	0	4	N	10.4		-3.16	-3.16	1	24	.65	8	3	0	351.0889	NEUTRAL	C15H17N3O5S	CS(=O)(=O)C1=C(O)NC[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
237171	CHEMBL341930		0	539.48	3	139.49	8	2	1	10	N	13.37		-.17	-.17	2	37	.2	10	2	0	539.0974	NEUTRAL	C23H20F3N3O7S	FC(F)(F)S(=O)(=O)OC1=C(N2[C@H](CN1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccccc4
237442	CHEMBL346183		0	314.36	-1.59	132.24	6	3	0	6	N	4.3		-3.26	-6.24	0	21	.4	7	3	0	314.0936	ACID	C13H18N2O5S	CC(O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
237469	CHEMBL143275		0	501.64	3.18	168.27	8	1	1	10	N	2.65		-2.07	-1.47	2	33	.29	7	1	0	501.0851	ACID	C23H23N3O4S3	CCOC(=S)SCC1=C(N2[C@H](SC1)[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C2=O)C(=O)[O-]
237470	CHEMBL143276		0	422.46	1.66	151.39	7	1	0	7	N	2.63		-3.23	-2.63	2	30	.23	9	1	0	422.1161	ACID	C20H18N6O3S	[O-]C(=O)C1=C(CN=[N+]=[N-])CS[C@@H]2[C@H](Nc3cc[n+](Cc4ccccc4)cc3)C(=O)N12
239496	CHEMBL145953		0	359.39	.28	115.43	7	0	0	6	N			-.89	-.89	0	24	.49	8	0	0	359.1039	NEUTRAL	C15H21NO7S	C[C@H]1[C@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
241400	CHEMBL144511	SCH-48462	0	401.5	5.53	38.77	3	0	1	8	N		.33	5.93	5.93	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@H]2[C@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
241427	CHEMBL358319	SCH-48679	0	401.5	5.53	38.77	3	0	1	8	N		.33	5.93	5.93	3	30	.47	4	0	1	401.1991	NEUTRAL	C26H27NO3	COc1ccc(cc1)[C@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(OC)cc4
248233	CHEMBL263305		0	980.41	.99	344.8	15	12	3	24	N	3.14		-1.69	-5.41	3	69	.03	22	12	2	979.3366	ACID	C46H54ClN7O15	OC(=O)C1=C(Cl)CC[C@@H]2[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)N(CCCCNC(=O)c3cccc(O)c3O)CCCNC(=O)c4cccc(O)c4O)NC(=O)c5cccc(O)c5O)C(=O)N12
250208	CHEMBL146788		0	234.25	.99	67.42	3	2	0	4	N	10.44		.86	.86	1	17	.76	5	2	0	234.1004	NEUTRAL	C12H14N2O3	C[C@@H]1NC(=O)[C@H]1NC(=O)OCc2ccccc2
252108	CHEMBL357937		0	297.33	1.69	100.13	5	1	0	4	N	2.42		1.61	-2.12	1	20	.85	6	1	0	297.0671	ACID	C13H15NO5S	CC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)O
252109	CHEMBL153109		0	297.33	1.69	100.13	5	1	0	4	N	2.42		1.61	-2.12	1	20	.85	6	1	0	297.0671	ACID	C13H15NO5S	CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)O
252139	CHEMBL152912		0	355.36	1.39	126.43	7	1	0	7	N	2.52		1.42	-2.3	1	24	.58	8	1	0	355.0726	ACID	C15H17NO7S	CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)OCC(=O)O
252646	CHEMBL153169		0	245.23	.76	93.14	6	1	0	6	N	3.12		-.23	-3.86	0	17	.69	7	1	0	245.0899	ACID	C10H15NO6	CCOC(=O)N1C(OCC(=O)O)C(CC)C1=O
252964	CHEMBL152923		0	259.26	1.24	93.14	6	1	0	6	N	3.16		.13	-3.5	0	18	.72	7	1	0	259.1056	ACID	C11H17NO6	CCOC(=O)N1C(OC(C)C(=O)O)C(CC)C1=O
253087	CHEMBL153293		0	259.26	1.22	93.14	6	1	0	7	N	3.12		.29	-3.35	0	18	.69	7	1	0	259.1056	ACID	C11H17NO6	CCCC1C(OCC(=O)O)N(C(=O)OCC)C1=O
253088	CHEMBL153294		0	302.28	-.18	122.24	7	2	0	8	N	3.27		-1.13	-4.78	0	21	.6	9	2	0	302.1114	ACID	C12H18N2O7	CCOC(=O)N1C(OCC(=O)NCC(=O)O)C(CC)C1=O
253338	CHEMBL358891		0	245.23	.76	93.14	6	1	0	6	N	3.12		-.23	-3.86	0	17	.69	7	1	0	245.0899	ACID	C10H15NO6	CCOC(=O)N1[C@H](OCC(=O)O)[C@@H](CC)C1=O
253473	CHEMBL264444		0	368.4	.95	120.43	6	1	0	6	N	3.59		.83	-2.8	1	25	.75	8	1	0	368.1042	ACID	C16H20N2O6S	CC[C@@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O
253474	CHEMBL346193		0	368.4	.95	120.43	6	1	0	6	N	3.59		.83	-2.8	1	25	.75	8	1	0	368.1042	ACID	C16H20N2O6S	CC[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O
253520	CHEMBL356240		0	368.4	.95	120.43	6	1	0	6	N	3.59		.83	-2.8	1	25	.75	8	1	0	368.1042	ACID	C16H20N2O6S	CC[C@H]1[C@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O
253560	CHEMBL357054		0	277.29	.39	120.19	6	1	0	6	N	2.66		-.31	-4.02	0	18	.7	7	1	0	277.062	ACID	C10H15NO6S	CCOC(=O)N1C(C(CC)C1=O)[S+]([O-])CC(=O)O
253587	CHEMBL358889		0	307.3	2.67	93.14	6	1	0	6	N	4.3		1.65	-1.18	1	22	.81	7	1	0	307.1056	ACID	C15H17NO6	CCOC(=O)N1C(Oc2ccc(cc2)C(=O)O)C(CC)C1=O
253599	CHEMBL358836		0	368.4	.95	120.43	6	1	0	6	N	3.59		.83	-2.8	1	25	.75	8	1	0	368.1042	ACID	C16H20N2O6S	CC[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O
253601	CHEMBL152985		0	368.4	.95	120.43	6	1	0	6	N	3.59		.83	-2.8	1	25	.75	8	1	0	368.1042	ACID	C16H20N2O6S	CCC1C(N(C1=O)S(=O)(=O)c2ccc(C)cc2)C(=O)N(C)CC(=O)O
253629	CHEMBL153536		0	382.41	3.29	95.94	5	2	0	7	N	4.35		1.89	-1.09	2	28	.72	7	2	0	382.1529	ACID	C21H22N2O5	CCC1C(Oc2ccc(CC(=O)O)cc2)N(C(=O)NCc3ccccc3)C1=O
253643	CHEMBL150398		0	261.29	1.5	109.21	6	1	0	6	N	3.57		1.05	-2.43	0	17	.73	6	1	0	261.0671	ACID	C10H15NO5S	CCOC(=O)N1C(SCC(=O)O)C(CC)C1=O
253644	CHEMBL347984		0	273.28	1.33	93.14	6	1	0	8	N	4.59		.28	-2.49	0	19	.53	7	1	0	273.1212	ACID	C12H19NO6	CCOC(=O)N1C(OCCCC(=O)O)C(CC)C1=O
253645	CHEMBL149456		0	259.26	1.01	93.14	6	1	0	7	N	4.19		.22	-2.88	0	18	.69	7	1	0	259.1056	ACID	C11H17NO6	CCOC(=O)N1C(OCCC(=O)O)C(CC)C1=O
253647	CHEMBL356643		0	307.3	1.99	93.14	6	1	0	7	N	3.12		.76	-2.88	1	22	.77	7	1	0	307.1056	ACID	C15H17NO6	CCC1C(OCC(=O)O)N(C(=O)OCc2ccccc2)C1=O
253648	CHEMBL150762		0	293.29	.49	126.43	7	1	0	6	N	2.27		.21	-3.52	0	19	.71	8	1	0	293.0569	ACID	C10H15NO7S	CCOC(=O)N1C(C(CC)C1=O)S(=O)(=O)CC(=O)O
253653	CHEMBL154924		0	306.31	1.35	95.94	5	2	0	6	N	3.12		.56	-3.08	1	22	.77	7	2	0	306.1216	ACID	C15H18N2O5	CCC1C(OCC(=O)O)N(C(=O)NCc2ccccc2)C1=O
253654	CHEMBL152999		0	321.33	2.71	93.14	6	1	0	7	N	4.35		1.11	-1.86	1	23	.78	7	1	0	321.1212	ACID	C16H19NO6	CCOC(=O)N1C(Oc2ccc(CC(=O)O)cc2)C(CC)C1=O
253678	CHEMBL357509		0	245.23	.76	93.14	6	1	0	6	N	3.12		-.23	-3.86	0	17	.69	7	1	0	245.0899	ACID	C10H15NO6	CCOC(=O)N1[C@@H](OCC(=O)O)[C@H](CC)C1=O
253809	CHEMBL150443	MEN-10700	0	315.35	-4.72	149.47	7	3	0	6	N	3.85	6.77	-1.89	-4.89	0	21	.42	8	4	0	315.0889	ACID	C12H17N3O5S	C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N
253810	CHEMBL153604		0	343.4	-4.31	126.69	7	2	0	6	N	3.85	6.77	-1.73	-4.69	0	23	.47	8	2	0	343.1202	ACID	C14H21N3O5S	C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CN(C)CC(=O)N(C)C
253811	CHEMBL153623		0	372.44	-2.54	132.68	8	2	0	10	N	3.82	6.43	.43	-2.56	0	25	.24	8	2	0	372.1355	ACID	C16H24N2O6S	CCCCOC(=O)CN(C)CC1=C(N2C(S1)[C@@H]([C@@H](C)O)C2=O)C(=O)O
254194	CHEMBL152763		0	391.49	.2	206.86	8	3	0	8	N	3.94	.7	-1.14	-4.4	0	24	.38	8	4	0	391.033	ACID	C13H17N3O5S3	C[C@@H](O)[C@@H]1C2SC(=C(N2C1=O)C(=O)O)CSC(=S)N(C)CC(=O)N
255510	CHEMBL1296	Cefotiam Hexetil HCl | Cefotiam HCl | ABBOTT-48999 | CGP-14221/E | Cefotiam | Pansporin | SCE-963 | Ceradon	4	525.63	-3.56	251.3	12	3	2	10	N	2.57	8.02	.23	-2.36	2	34	.2	13	4	1	525.1035	ACID	C18H23N9O4S3	CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O
258006	CHEMBL345627		0	206.28	1.08	23.55	2	0	0	4	N		8.27	1.57	.66	0	15	.51	3	0	0	206.1419	NEUTRAL	C12H18N2O	CC1CC(=O)N1CC#CCN2CCCC2
258007	CHEMBL155528		0	195.28	-.74	20.31	1	0	0	4	N			-2.06	-2.06	0	14	.33	3	0	0	195.1497	NEUTRAL	C11H19N2O	CC1CC(=O)N1CC#CC[N+](C)(C)C
258041	CHEMBL346798		0	180.25	.62	23.55	2	0	0	4	N		7.17	.98	.79	0	13	.47	3	0	0	180.1263	NEUTRAL	C10H16N2O	CC1CC(=O)N1CC#CCN(C)C
258042	CHEMBL154006		0	206.28	1.17	23.55	2	0	0	4	N		8.27	1.57	.66	0	15	.51	3	0	0	206.1419	NEUTRAL	C12H18N2O	CC1CN(CC#CCN2CCCC2)C1=O
258377	CHEMBL152827		0	192.26	.7	23.55	2	0	0	4	N		8.27	1.03	.12	0	14	.48	3	0	0	192.1263	NEUTRAL	C11H16N2O	O=C1CCN1CC#CCN2CCCC2
259486	CHEMBL157829		0	348.42	-.62	109.85	5	1	0	5	N	4.24		-4.54	-3.94	1	24	.56	6	1	0	348.1144	ACID	C17H20N2O4S	CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3cc[n+](C)cc3
259487	CHEMBL348082		0	362.44	-.48	109.85	5	1	0	5	N	4.24		-3.98	-3.38	1	25	.56	6	1	0	362.13	ACID	C18H22N2O4S	CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3ccc[n+](C)c3C
259565	CHEMBL346144		0	348.42	-.93	109.85	5	1	0	5	N	4.23		-4.52	-3.92	1	24	.55	6	1	0	348.1144	ACID	C17H20N2O4S	CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3ccc[n+](C)c3C
259576	CHEMBL156418		0	351.42	-1.37	114.78	5	1	0	5	N	4.21		-4.95	-4.35	1	24	.52	7	1	0	351.1253	ACID	C16H21N3O4S	CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SCc3[n+](C)ccn3C
259579	CHEMBL351572		0	337.39	-1.82	114.78	5	1	0	5	N	4.2		-5.48	-4.88	1	23	.5	7	1	0	337.1096	ACID	C15H19N3O4S	CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3[n+](C)ccn3C
259596	CHEMBL156365		0	334.39	-1.07	109.85	5	1	0	5	N	4.23		-5.07	-4.47	1	23	.54	6	1	0	334.0987	ACID	C16H18N2O4S	CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)[O-])SCc3cc[n+](C)cc3
259909	CHEMBL348135		0																					C18H37N5O9.C17H18N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(N)CC4O
260074	CHEMBL346786		0																					C20H41N5O7.C17H18N2O6S	CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CCC3N)C(C)N)C2O)OCC1(C)O.CC4(C)S[C@@H]5[C@H](NC(=O)C(C(=O)O)c6ccccc6)C(=O)N5[C@H]4C(=O)O
260075	CHEMBL346103		0																					C18H36N4O11.C17H18N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.NCC4OC(OC5C(N)CC(N)C(OC6OC(CO)C(O)C(N)C6O)C5O)C(O)C(O)C4O
263649	CHEMBL156454		0	272.32	-3.87	129.16	6	3	0	5	N	2.72	8.94	.91	-1.6	0	18	.44	6	4	0	272.0831	ZWITTERION	C11H16N2O4S	C[C@@H](O)[C@@H]1[C@H]2C=C(SCCN)[C@@H](N2C1=O)C(=O)O
265266	CHEMBL352157		0	467.48	.06	238.05	11	4	1	8	N	2.53	2.95	-2.64	-6.37	1	31	.1	12	5	1	467.0569	ACID	C17H17N5O7S2	CC(=C)C(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O
265295	CHEMBL158561		0	481.5	.46	238.05	11	4	1	8	N	2.56	2.95	-2.13	-5.86	1	32	.1	12	5	1	481.0726	ACID	C18H19N5O7S2	C\C=C(/C)\C(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O
265328	CHEMBL158954		0	441.44	-1.09	238.04	11	4	1	7	N	2.67	2.95	-3.16	-6.87	1	29	.13	12	5	1	441.0413	ACID	C15H15N5O7S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O
265507	CHEMBL349297		0	355.39	-2.06	112.73	5	3	0	4	N	4.02	6.86	-.98	-4.12	1	26	.43	7	4	0	355.1532	ACID	C19H21N3O4	CC1(C)C=C(N2C([C@H](NC(=O)C(N)c3ccccc3)C2=O)C1=C)C(=O)O
265517	CHEMBL159115		0	356.37	1.16	95.94	5	2	0	5	N	4.04		.1	-3.21	1	26	.61	7	2	0	356.1372	ACID	C19H20N2O5	CC1(C)C=C(N2C([C@H](NC(=O)COc3ccccc3)C2=O)C1=C)C(=O)O
265669	CHEMBL158284		0	764.75	-1.65	253.83	15	3	2	12	N	2.51	7.15	.86	-2.08	2	52	.07	16	4	1	764.1658	ACID	C31H31F3N8O8S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4C3=O)\c6csc(N)n6
265774	CHEMBL162127		0	522.62	-.65	127.3	7	1	1	8	N	2.45	1.68	-.6	0	2	37	.36	9	1	0	522.1937	ACID	C27H30N4O5S	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)[O-])CCN(CC1)c5ccccc5
265786	CHEMBL162190		0	481.5	.46	238.04	11	4	1	8	N	2.55	2.95	-2.13	-5.86	1	32	.1	12	5	1	481.0726	ACID	C18H19N5O7S2	CC(=CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3cnc(N)s3)C2=O)C(=O)O)C
265812	CHEMBL346025		0	729.78	-.46	261.59	14	4	2	10	N	11.5		3.73	3.73	2	50	.08	16	5	1	729.1925	NEUTRAL	C31H34FN8O8S2	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CC[N+](C)(CC4=C(N5[C@H](SC4)[C@H](NC(=O)\C(=N/OC)\c6csc(N)n6)C5=O)C(=O)O)CC3
265813	CHEMBL346026		0	609.57	-2.09	175.68	10	2	1	8	N	-.54		-2.77	-3.15	1	42	.14	12	2	1	609.1505	ACID	C26H26F3N5O7S	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC=O)C3=O)C(=O)[O-])CCN(CC1)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O
265814	CHEMBL348959		0	764.75	-1.67	264.43	14	3	2	11	N	2.44	1.7	-.05	-.28	2	52	.08	16	4	1	764.1658	ACID	C31H31F3N8O8S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCN(CC3)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O)\c6csc(N)n6
265815	CHEMBL350665		0	836.81	-1.39	301.73	16	4	2	13	N	2.44	1.34	.56	-.66	2	57	.06	18	5	1	836.187	ACID	C34H35F3N8O10S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]3(C)CCN(CC3)c4c(F)cc5C(=O)C(=CN(CCF)c5c4F)C(=O)O)\c6csc(N)n6)C(=O)O
266319	CHEMBL161010		0	715.7	-.51	184.91	11	2	2	11	N	-.54		0	-.39	2	50	.17	13	2	1	715.1924	ACID	C33H32F3N5O8S	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)[O-])CCN(CC1)c5c(F)cc6C(=O)C(=CN(CCF)c6c5F)C(=O)O
266853	CHEMBL347707		0	277.27	1.68	83.91	5	1	0	4	N	4.3		1.76	-1.06	1	20	.85	6	1	0	277.095	ACID	C14H15NO5	CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)C)C1=O
266860	CHEMBL160999		0	199.2	.26	63.68	4	0	0	3	N			.55	.55	0	14	.48	5	0	0	199.0845	NEUTRAL	C9H13NO4	CC[C@H]1[C@H](OC(=O)C)N(C(=O)C)C1=O
266861	CHEMBL422885		0	292.29	1.67	95.94	5	2	0	4	N	4.3		.8	-2.03	1	21	.82	7	2	0	292.1059	ACID	C14H16N2O5	CC[C@H]1[C@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NC)C1=O
266887	CHEMBL349799		0	235.24	1.69	75.63	4	2	0	4	N	4.3		1.27	-1.57	1	17	.78	5	2	0	235.0845	ACID	C12H13NO4	CC[C@H]1[C@@H](NC1=O)Oc2ccc(cc2)C(=O)O
267298	CHEMBL161586		0	477.57	4.2	85.2	4	0	0	4	N			1.88	1.88	3	34	.53	6	0	0	477.161	NEUTRAL	C27H27NO5S	CO[C@@H]1[C@@H]2N(C1=O)c3c(occ3[C@]4(CC4(c5ccccc5)c6ccccc6)S2(=O)=O)C(C)(C)C
267330	CHEMBL348783		0	313.37	1.57	85.2	4	0	0	2	N			.39	.39	1	21	.78	6	0	0	313.0984	NEUTRAL	C14H19NO5S	CO[C@@H]1[C@@H]2N(C1=O)c3c(coc3C(C)(C)C)[C@@H](C)S2(=O)=O
267348	CHEMBL439830		0	413.49	2.11	111.5	6	0	0	6	N			1.48	1.48	1	28	.52	8	0	0	413.1508	NEUTRAL	C19H27NO7S	CO[C@@H]1[C@@H]2N(C1=O)c3c(coc3C(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)S2(=O)=O
267372	CHEMBL162583		0	307.3	2.67	93.14	6	1	0	6	N	4.3		1.65	-1.18	1	22	.81	7	1	0	307.1056	ACID	C15H17NO6	CCOC(=O)N1[C@@H](Oc2ccc(cc2)C(=O)O)[C@H](CC)C1=O
267867	CHEMBL159512		0	315.41	1.75	100.3	4	0	0	2	N			.94	.94	1	20	.78	5	0	0	315.0599	NEUTRAL	C13H17NO4S2	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)csc3C(C)(C)C
267901	CHEMBL350825		0	402.46	2.84	94.06	5	0	0	3	N			2.92	2.92	2	28	.74	7	0	0	402.1249	NEUTRAL	C20H22N2O5S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)cn(C(=O)C(C)(C)C)c3c4ccccc4
267997	CHEMBL163330		0	298.36	1.18	87.85	4	1	0	2	N			1.22	1.22	1	20	.83	6	1	0	298.0987	NEUTRAL	C13H18N2O4S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)c[nH]c3C(C)(C)C
267999	CHEMBL164099		0	335.4	1.87	100.3	4	0	0	2	N			1.89	1.89	2	22	.78	5	0	0	335.0286	NEUTRAL	C15H13NO4S2	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)csc3c4ccccc4
268024	CHEMBL159248		0	318.35	1.3	87.85	4	1	0	2	N			.59	.59	2	22	.85	6	1	0	318.0674	NEUTRAL	C15H14N2O4S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)c[nH]c3c4ccccc4
268026	CHEMBL352054		0	439.44	2.98	122.8	6	0	0	4	N			1.66	1.66	3	31	.35	9	0	0	439.0838	NEUTRAL	C21H17N3O6S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)cn(c4ccc(cc4)[N+](=O)[O-])c3c5ccccc5
268040	CHEMBL349599		0	319.33	1.31	85.2	4	0	0	2	N			1.47	1.47	2	22	.78	6	0	0	319.0514	NEUTRAL	C15H13NO5S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)coc3c4ccccc4
268041	CHEMBL346333		0	299.34	1.19	85.2	4	0	0	2	N			.49	.49	1	20	.77	6	0	0	299.0827	NEUTRAL	C13H17NO5S	CO[C@@H]1[C@@H]2N(C1=O)c3c(CS2(=O)=O)coc3C(C)(C)C
268469	CHEMBL160053		0	415.49	.35	146.96	5	1	0	6	N	2.44		-2.1	-1.5	2	28	.53	7	1	0	415.066	ACID	C19H17N3O4S2	[O-]C(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13
268570	CHEMBL350561		0	456.49	-4.9	181.27	9	1	0	11	N	1.75		-5.05	-5.45	0	31	.18	11	1	1	456.1441	ACID	C19H26N3O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCCC(C(=O)[O-])[N+](C)(C)C)C2=O)C(=O)[O-]
268710	CHEMBL159439		0	425.46	.19	127.95	6	1	0	7	N	2.44		-1.87	-1.27	2	30	.5	8	1	0	425.1045	ACID	C21H19N3O5S	[O-]C(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)COc4ccccc4)C(=O)N13
268736	CHEMBL352242		0	458.51	-.65	190.05	6	2	0	7	N	2.42		-3.41	-2.81	2	31	.41	9	3	0	458.0719	ACID	C20H18N4O5S2	NC(=O)c1ccc[n+](CC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)[O-])c1
273273	CHEMBL349285		0	409.47	3.96	76.82	3	1	0	6	N	9.72		3.62	3.62	3	29	.63	4	1	0	409.1148	NEUTRAL	C23H20FNO3S	Oc1ccc(cc1)[C@@H]2[C@@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccc(F)cc4
273275	CHEMBL162099		0	389.51	5.09	54.84	3	0	1	7	N			5.2	5.2	3	28	.53	3	0	1	389.1449	NEUTRAL	C24H23NO2S	COc1ccc(cc1)[C@H]2C(SCCc3ccccc3)C(=O)N2c4ccccc4
273276	CHEMBL351502		0	393.47	5.07	65.84	3	1	1	6	N	9.72		4.58	4.58	3	28	.6	3	1	1	393.1199	NEUTRAL	C23H20FNO2S	Oc1ccc(cc1)[C@@H]2[C@@H](SCCc3ccccc3)C(=O)N2c4ccc(F)cc4
273286	CHEMBL162546		0	405.51	3.98	65.82	3	0	0	7	N			4.24	4.24	3	29	.56	4	0	0	405.1399	NEUTRAL	C24H23NO3S	COc1ccc(cc1)[C@@H]2[C@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4
273287	CHEMBL166241		0	405.51	3.98	65.82	3	0	0	7	N			4.24	4.24	3	29	.56	4	0	0	405.1399	NEUTRAL	C24H23NO3S	COc1ccc(cc1)[C@@H]2[C@@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4
273288	CHEMBL165738		0	409.47	3.96	76.82	3	1	0	6	N	9.72		3.62	3.62	3	29	.63	4	1	0	409.1148	NEUTRAL	C23H20FNO3S	Oc1ccc(cc1)[C@@H]2[C@H]([S+]([O-])CCc3ccccc3)C(=O)N2c4ccc(F)cc4
273309	CHEMBL355150		0	393.47	5.07	65.84	3	1	1	6	N	9.72		4.58	4.58	3	28	.6	3	1	1	393.1199	NEUTRAL	C23H20FNO2S	Oc1ccc(cc1)[C@@H]2[C@H](SCCc3ccccc3)C(=O)N2c4ccc(F)cc4
273328	CHEMBL162862		0	421.43	3.91	76.65	4	1	0	7	N	2.57		3.93	.46	3	30	.46	5	1	0	421.1443	ACID	C24H24NO4P	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)P(=O)(O)CCc4ccccc4
273419	CHEMBL163540		0	389.51	5.09	54.84	3	0	1	7	N			5.2	5.2	3	28	.53	3	0	1	389.1449	NEUTRAL	C24H23NO2S	COc1ccc(cc1)[C@@H]2[C@H](SCCc3ccccc3)C(=O)N2c4ccccc4
273797	CHEMBL167457		0	389.51	5.11	54.84	3	0	1	7	N			5.7	5.7	3	28	.42	3	0	1	389.1449	NEUTRAL	C24H23NO2S	COc1ccc(cc1)[C@@H]2[C@@H](CCSc3ccccc3)C(=O)N2c4ccccc4
273819	CHEMBL166276		0	421.51	4.09	72.06	4	0	0	7	N			4.08	4.08	3	30	.54	5	0	0	421.1348	NEUTRAL	C24H23NO4S	COc1ccc(cc1)[C@@H]2[C@@H](CCS(=O)(=O)c3ccccc3)C(=O)N2c4ccccc4
273825	CHEMBL165663		0	421.43	3.92	76.65	4	1	0	7	N	2.51		3.99	.51	3	30	.46	5	1	0	421.1443	ACID	C24H24NO4P	COc1ccc(cc1)[C@@H]2[C@@H](CCP(=O)(O)c3ccccc3)C(=O)N2c4ccccc4
273858	CHEMBL163953	SCH-56524	0	387.47	4.45	49.77	3	1	0	7	N	13.99		4.63	4.63	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@H](C(O)CCc3ccccc3)C(=O)N2c4ccccc4
273859	CHEMBL350061		0	405.51	4	65.82	3	0	0	7	N			3.87	3.87	3	29	.56	4	0	0	405.1399	NEUTRAL	C24H23NO3S	COc1ccc(cc1)[C@@H]2[C@@H](CC[S+]([O-])c3ccccc3)C(=O)N2c4ccccc4
273878	CHEMBL166207	SCH-56191	0	387.47	4.45	49.77	3	1	0	7	N			4.3	4.3	3	29	.61	4	1	0	387.1834	NEUTRAL	C25H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)c3ccccc3)C(=O)N2c4ccccc4
273976	CHEMBL423097		0	421.51	4.08	72.06	4	0	0	7	N			4.78	4.78	3	30	.54	5	0	0	421.1348	NEUTRAL	C24H23NO4S	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3ccccc3)S(=O)(=O)CCc4ccccc4
274009	CHEMBL424021		0	389.51	5.09	54.84	3	0	1	7	N			5.2	5.2	3	28	.53	3	0	1	389.1449	NEUTRAL	C24H23NO2S	COc1ccc(cc1)[C@@H]2[C@@H](SCCc3ccccc3)C(=O)N2c4ccccc4
274011	CHEMBL351525		0	405.51	3.98	65.82	3	0	0	7	N			4.24	4.24	3	29	.56	4	0	0	405.1399	NEUTRAL	C24H23NO3S	COc1ccc(cc1)[C@@H]2C([S+]([O-])CCc3ccccc3)C(=O)N2c4ccccc4
274301	CHEMBL166268		0	539.57	-1.59	315.53	13	5	2	8	N	2.61	1.92	-3.42	-7.15	2	35	.11	16	7	2	539.0576	ACID	C16H17N11O5S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\NC(=O)N)\c4csc(N)n4)C3=O)C(=O)O
274302	CHEMBL164068		0	554.58	-1.56	309.75	15	5	2	10	N	2.62	2.16	-2.59	-7.34	2	36	.1	16	6	2	554.0573	ACID	C17H18N10O6S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\NCC(=O)O)\c4csc(N)n4)C3=O)C(=O)O
274575	CHEMBL352903		0	435.45	3.95	65.65	4	0	0	8	N			4.31	4.31	3	31	.4	5	0	0	435.1599	NEUTRAL	C25H26NO4P	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)P(=O)(CCc4ccccc4)OC
274611	CHEMBL163683		0	389.51	5.09	54.84	3	0	1	7	N			5.2	5.2	3	28	.53	3	0	1	389.1449	NEUTRAL	C24H23NO2S	COc1ccc(cc1)[C@@H]2C(SCCc3ccccc3)C(=O)N2c4ccccc4
274612	CHEMBL164889		0	435.45	3.96	65.65	4	0	0	8	N			4.51	4.51	3	31	.4	5	0	0	435.1599	NEUTRAL	C25H26NO4P	COc1ccc(cc1)[C@@H]2[C@@H](CCP(=O)(OC)c3ccccc3)C(=O)N2c4ccccc4
274689	CHEMBL351081		0	440.45	-1.45	243.83	11	4	1	7	N	2.74	2.55	-2.54	-6.25	1	29	.13	12	6	2	440.0573	ACID	C15H16N6O6S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N\N)\c3csc(N)n3)C2=O)C(=O)O
274751	CHEMBL349498		0	582.64	-.99	298.75	15	4	2	12	N	2.62	2.26	-2.01	-5.72	2	38	.08	16	5	1	582.0886	ACID	C19H22N10O6S3	CCOC(=O)CN\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4
275038	CHEMBL165156		0	496.55	-1.25	286.44	13	4	1	7	N	2.62	2.55	-2.94	-6.66	2	32	.12	14	6	2	496.0518	ACID	C15H16N10O4S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\N)\c4csc(N)n4)C3=O)C(=O)O
275077	CHEMBL350152		0	391.42	.54	89.48	4	1	0	3	N	4.21		-4.8	-4.2	3	29	.52	7	1	0	391.1532	ACID	C22H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4c(c3)c5c[n+](C)ccc5n4C
277538	CHEMBL166576		0	687.68	2.77	231.42	9	4	1	15	N	2.63	8.71	-1.39	-.81	2	43	.12	10	6	1	686.0861	ZWITTERION	C28H32Cl2N4O6S3	[NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCCC(=O)O
277540	CHEMBL434310		0	673.65	2.32	231.42	9	4	1	14	N	2.63	8.72	-2.48	-1.9	2	42	.13	10	6	1	672.0705	ZWITTERION	C27H30Cl2N4O6S3	[NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O
277580	CHEMBL167479		0	673.65	2.4	231.42	9	4	1	13	N	2.61	6.64	-1.56	-1.59	2	42	.14	10	6	1	672.0705	ACID	C27H30Cl2N4O6S3	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CC[NH3+]
277604	CHEMBL439133		0	713.69	4.72	224.01	10	4	1	15	N	2.63		-.06	-.46	2	45	.09	10	4	0	712.0779	ACID	C30H32Cl2N3O7S3	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC=C)[n+]1CC[C@@H](O)C(=O)O
277605	CHEMBL166877		0	685.68	5.56	203.78	9	3	2	14	N	9.98	.02	2.94	2.94	2	43	.13	9	3	1	684.083	NEUTRAL	C29H32Cl2N3O6S3	CCCC[n+]1c(C)cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O
277606	CHEMBL167739		0	779.71	1.82	304.94	14	8	3	16	N	10.36	2.62	3.87	3.87	2	49	.05	14	8	2	778.0733	NEUTRAL	C30H34Cl2N3O11S3	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1C[C@@H](O)[C@H](O)[C@@H](O)C(O)O
277607	CHEMBL157519		0	673.63	3.69	224.01	10	4	1	13	N	2.63		-1.61	-2.01	2	42	.14	10	4	0	672.0466	ACID	C27H28Cl2N3O7S3	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CCO
277629	CHEMBL354110		0	643.6	4.54	203.78	9	3	1	12	N	2.63		-.07	-.47	2	40	.17	9	3	0	642.0361	ACID	C26H26Cl2N3O6S3	C[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCCC(=O)O
277630	CHEMBL167877		0	688.67	2.04	244.31	10	4	1	15	N	2.62	8.71	-2.94	-2.36	2	43	.09	11	6	2	687.0814	ZWITTERION	C27H31Cl2N5O6S3	[NH3+]CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)nc(Cl)c4)C3=O)C(=O)O)cc1CCCC(=O)O
278012	CHEMBL167306		0	721.67	5.57	224.01	10	4	2	12	N	2.62		.7	.27	3	46	.1	10	4	1	720.0466	ACID	C31H28Cl2N3O7S3	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1c5cccc(O)c5
278020	CHEMBL424533		0	739.75	5.81	232.02	9	3	2	14	N	2.63		.43	.03	3	46	.1	9	3	1	738.0394	ACID	C31H30Cl2N3O6S4	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1CCc5cccs5
278047	CHEMBL262138		0	725.73	5.56	232.02	9	3	2	13	N	2.63		.54	.14	3	45	.11	9	3	1	724.0238	ACID	C30H28Cl2N3O6S4	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCC(=O)O)[n+]1Cc5cccs5
278048	CHEMBL167119		0	804.22	5.67	252.25	10	4	2	15	N	2.63		1.52	1.12	3	49	.08	10	4	1	802.011	ACID	C32H31Cl3N3O7S4	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCc5ccc(Cl)s5)[n+]1CC[C@@H](O)C(=O)O
278087	CHEMBL353707		0	769.78	5.95	229.23	10	3	2	14	N	10.84	8.13	4.38	3.57	3	48	.08	10	3	1	768.05	NEUTRAL	C32H32Cl2N3O7S4	Cc1cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc(CCc5ccccc5)[n+]1CCS(=O)(=O)O
278096	CHEMBL165543		0	717.75	4.91	229.08	10	3	1	15	N	2.63		-.33	-.73	2	44	.1	9	3	0	716.0551	ACID	C29H32Cl2N3O6S4	CSCCC[n+]1c(C)cc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)O)cc1CCC(=O)O
278097	CHEMBL168134		0	657.61	-.43	232.64	10	3	1	13	N	2.44	9.37	-2.21	-1.62	2	41	.14	10	4	0	656.0392	ZWITTERION	C26H26Cl2N4O6S3	NC(CCC[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])cc1)C(=O)O
278671	CHEMBL166482		0	173.23	.39	65.84	3	1	0	0	N	12.54		1.61	1.61	0	11	.54	3	1	0	173.051	NEUTRAL	C7H11NO2S	CC1(C)SC2CC(=O)N2C1O
278672	CHEMBL354572		0	252.13	1.09	65.84	3	1	0	0	N	12.05		2.78	2.78	0	12	.52	3	1	0	250.9616	NEUTRAL	C7H10BrNO2S	CC1(C)SC2[C@@H](Br)C(=O)N2C1O
278673	CHEMBL167507		0	175.25	.16	74.63	3	2	0	3	N			-.21	-.21	0	11	.6	3	2	0	175.0667	NEUTRAL	C7H13NO2S	CC(C)(CO)SC1CC(=O)N1
279923	CHEMBL354199		0	419.54	1.51	148.95	8	0	0	4	N			1.64	1.64	0	26	.49	7	0	0	419.0531	NEUTRAL	C16H21NO6S3	CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCCS3)S2(=O)=O)C(=O)OC(C)(C)C
279976	CHEMBL166483		0	421.55	1.69	148.96	8	0	0	6	N			1.43	1.43	0	26	.46	7	0	0	421.0687	NEUTRAL	C16H23NO6S3	CO[C@@H]1C2N(C1=O)C(=C(C)C(=C(SC)SC)S2(=O)=O)C(=O)OC(C)(C)C
280382	CHEMBL354420		0	449.56	1	169.18	9	1	0	4	N	13.28		1.49	1.49	0	28	.49	8	1	0	449.0637	NEUTRAL	C17H23NO7S3	CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCC(O)CS3)S2(=O)=O)C(=O)OC(C)(C)C
280383	CHEMBL168607		0	491.6	1.38	175.25	10	0	0	6	N			2.06	2.06	0	31	.39	9	0	0	491.0742	NEUTRAL	C19H25NO8S3	CO[C@@H]1C2N(C1=O)C(=C(C)C(=C3SCC(CS3)OC(=O)C)S2(=O)=O)C(=O)OC(C)(C)C
280750	CHEMBL170498		0	321.78	1.08	89.13	5	0	0	3	N			-.42	-.42	0	20	.44	6	0	0	321.0438	NEUTRAL	C12H16ClNO5S	CC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
281450	CHEMBL168242		0	499.92	1.8	141.73	9	0	0	9	N			.39	.39	1	33	.22	10	0	0	499.0704	NEUTRAL	C21H22ClNO9S	CC(=O)Oc1ccccc1C(=O)OCC2=C(N3C([C@@H](Cl)C3=O)S(=O)(=O)C2)C(=O)OC(C)(C)C
281454	CHEMBL353367		0	615.91	4.95	127.46	8	1	1	10	N			2.88	2.88	2	39	.23	9	1	0	614.0448	NEUTRAL	C26H25Cl3N2O7S	CC(C)(C)OC(=O)C1=C(COC(=O)Cc2ccccc2Nc3c(Cl)cccc3Cl)CS(=O)(=O)C4[C@@H](Cl)C(=O)N14
281457	CHEMBL167211		0	495.5	1.01	150.96	10	0	0	10	N			.19	.19	1	34	.26	11	0	1	495.1199	NEUTRAL	C22H25NO10S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3OC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C
281490	CHEMBL352416		0	611.49	4.15	136.69	9	1	1	11	N			2.67	2.67	2	40	.29	10	1	0	610.0943	NEUTRAL	C27H28Cl2N2O8S	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)Cc3ccccc3Nc4c(Cl)cccc4Cl)CS2(=O)=O)C(=O)OC(C)(C)C
282023	CHEMBL353597		0	673.62	3.18	186.3	12	2	2	10	N	2.53		.04	-3.68	3	48	.18	13	2	1	673.1166	ACID	C33H24FN3O10S	OC(=O)C1=C(COC(=O)C2=CN(c3ccc(F)cc3)c4cc5OCOc5cc4C2=O)CSC6[C@H](NC(=O)COc7ccccc7)C(=O)N16
282093	CHEMBL169808		0	650.67	2.79	171.08	11	2	2	11	N	2.52	2.58	3.31	-.41	2	46	.21	12	2	1	650.1847	ACID	C32H31FN4O8S	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCCC6
282094	CHEMBL424574		0	578.59	1.64	180.73	11	2	2	10	N	2.52	4.19	.33	-3.38	2	41	.24	12	2	1	578.1471	ACID	C28H26N4O8S	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5ccc(C)nc15
282336	CHEMBL169771		0	646.64	3.05	172.77	10	2	1	11	N	2.52		1.94	-1.78	3	46	.18	12	2	1	646.1534	ACID	C32H27FN4O8S	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)n6cccc6
282337	CHEMBL354687		0	682.74	2.77	196.39	12	2	2	11	N	2.52	1.17	3.27	-.45	2	47	.2	12	2	1	682.1567	ACID	C32H31FN4O8S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCSCC6
282373	CHEMBL168931		0	609.57	-2.07	165.09	11	2	2	9	N	2.52	7.15	-1.86	-5.06	1	42	.14	12	2	1	609.1505	ACID	C26H26F3N5O7S	CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC=O)C5=O)C(=O)O
282374	CHEMBL168293		0	683.73	1.62	210.4	11	2	2	10	N	2.53	1.17	.9	-2.82	2	47	.16	13	2	1	683.152	ACID	C31H30FN5O8S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O
282451	CHEMBL168393		0	607.59	1.73	186.3	12	2	2	10	N	2.53		-.37	-4.09	2	43	.23	13	2	1	607.1261	ACID	C29H25N3O10S	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15
282452	CHEMBL353874		0	693.7	1.47	191.39	12	2	2	11	N	2.52	1.17	1.13	-2.59	2	49	.15	14	2	1	693.1905	ACID	C33H32FN5O9S	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)COc4ccccc4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O
282461	CHEMBL354552		0	836.81	-1.37	291.14	17	4	2	14	N	2.51	7.15	1.46	-2.47	2	57	.06	18	5	1	836.187	ACID	C34H35F3N8O10S2	CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c6csc(N)n6)C5=O)C(=O)O
282462	CHEMBL354225		0	849.9	1.76	256.88	14	3	2	12	N	2.52	1.17	2.09	-1.63	2	59	.12	17	3	1	849.2262	ACID	C39H40FN7O10S2	CCN1CCN(C(=O)NC(C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C4=CN(CC)c5cc(N6CCSCC6)c(F)cc5C4=O)c7ccccc7)C(=O)C1=O
282553	CHEMBL352788		0	406.41	.25	147.54	8	2	0	8	N	2.67		.32	-3.39	1	28	.46	9	2	0	406.0835	ACID	C18H18N2O7S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
282633	CHEMBL355565		0	627.65	.47	260.24	14	3	2	10	N	2.5	4.19	-.66	-4.42	2	43	.11	15	4	1	627.1206	ACID	C26H25N7O8S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5ccc(C)nc15
282672	CHEMBL355297		0	413.43	-1.29	220.97	10	4	0	6	N	2.75	1.7	-.78	-4.51	1	27	.25	11	5	1	413.0464	ACID	C14H15N5O6S2	CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CO)/c3csc(N)n3
282779	CHEMBL369139		0	808.76	-2.17	291.14	17	4	2	14	N	2.51	7.15	.7	-3.24	2	55	.05	18	5	1	808.1557	ACID	C32H31F3N8O10S2	CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)OCC4=C(N5C(SC4)[C@H](NC(=O)\C(=N\OCC(=O)O)\c6csc(N)n6)C5=O)C(=O)O
282851	CHEMBL169406		0	597.62	1.89	205.32	11	2	2	9	N	2.53		-.6	-4.32	2	41	.24	12	2	1	597.0876	ACID	C27H23N3O9S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15
282852	CHEMBL169524	Ro-23-9424	0	764.75	-1.65	253.83	15	3	2	12	N	2.51	7.15	.86	-2.08	2	52	.07	16	4	1	764.1658	ACID	C31H31F3N8O8S2	CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C3=CN(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4C3=O)/c6csc(N)n6
282960	CHEMBL352298		0	731.79	1.6	275.9	15	3	2	11	N	2.51	1.7	2.28	-1.48	2	49	.1	15	4	1	731.1302	ACID	C30H30FN7O8S3	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCSCC6
282961	CHEMBL169395		0	699.73	1.63	250.59	14	3	2	11	N	2.51	2.58	2.31	-1.44	2	48	.1	15	4	1	699.1581	ACID	C30H30FN7O8S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCCC6
282985	CHEMBL172158		0	742.75	.31	270.9	15	3	2	11	N	2.51	1.7	.14	-3.62	2	51	.07	17	4	1	742.1639	ACID	C31H31FN8O9S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc(F)c(cc15)N6CCN(CC6)C=O
282986	CHEMBL354501		0	656.64	.57	265.82	15	3	2	10	N	2.52	1.7	-1.37	-5.13	2	45	.1	16	4	1	656.0995	ACID	C27H24N6O10S2	CCN1C=C(C(=O)OCC2=C(N3C(SC2)[C@H](NC(=O)\C(=N\OC)\c4csc(N)n4)C3=O)C(=O)O)C(=O)c5cc6OCOc6cc15
287989	CHEMBL174521		0	331.32	-3	121.96	6	3	0	4	N	3.25	6.83	-2.08	-5.36	1	24	.51	8	4	0	331.1168	ACID	C16H17N3O5	CC1=C(N2C(OC1)C(NC(=O)C(N)c3ccccc3)C2=O)C(=O)O
287997	CHEMBL173793		0	462.5	.01	201.13	10	3	0	7	N	2.62	.67	-.04	-3.76	2	31	.37	11	3	1	462.078	ACID	C18H18N6O5S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O
288622	CHEMBL353657		0	468.53	-.66	248.05	11	3	1	7	N	2.62	3.73	.12	-3.59	2	30	.34	12	4	1	468.0457	ACID	C15H16N8O4S3	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4csc(N)n4)C3=O)C(=O)O
288623	CHEMBL173839		0	438.44	-2.08	218.86	11	2	1	7	N	3.41	.45	-2.4	-5.95	2	29	.35	13	2	1	438.0529	ACID	C14H14N8O5S2	Cc1nnc(SCC2=C(N3C(OC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1
288982	CHEMBL368062		0	446.44	-.74	185.06	10	3	0	7	N	3.44	.67	-2.63	-6.17	2	31	.36	12	3	1	446.1009	ACID	C18H18N6O6S	Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O
288990	CHEMBL368005		0	568.61	-.51	268.04	13	4	2	9	N	2.61	.67	-2.02	-6.45	2	37	.1	15	4	1	568.0617	ACID	C19H20N8O7S3	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)\C(=N/O)\c4ccc(NS(=O)(=O)C)cc4)C3=O)C(=O)O
289111	CHEMBL172840		0	454.51	-1.33	234.92	11	2	1	7	N	2.6	.45	-.7	-4.41	2	29	.37	12	2	1	454.03	ACID	C14H14N8O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1
289761	CHEMBL367835		0	493.53	2.01	138.38	7	1	0	7	N	13.52		4.1	4.1	2	35	.35	9	1	0	493.1308	NEUTRAL	C25H23N3O6S	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN4C(=O)c5ccccc5C4=O
289860	CHEMBL369183		0	371.41	1.7	145.54	7	1	0	7	N	4.11	4.57	-.29	-3.41	1	26	.25	8	1	0	371.1052	ACID	C17H17N5O3S	C[C@@H]1[C@@H]2[C@@H](\C=C\CN=[N+]=[N-])C(=O)N2C(=C1SCc3ccccn3)C(=O)O
289861	CHEMBL172591		0	333.41	-2.67	121.82	6	2	0	5	N	4.14	9.74	-1.44	-3.94	1	23	.57	6	3	0	333.1147	ZWITTERION	C16H19N3O3S	C[C@@H](N)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3cccnc3
289942	CHEMBL426759		0	346.4	.58	116.03	6	2	0	6	N	4.13	4.57	-1.17	-4.26	1	24	.58	6	2	0	346.0987	ACID	C17H18N2O4S	C[C@@H]1[C@@H]2[C@@H](C(O)C=C)C(=O)N2C(=C1SCc3ccccn3)C(=O)O
290113	CHEMBL171851		0	421.51	2.4	107.83	6	2	0	8	N	4.12	4.57	.43	-2.69	2	30	.5	6	2	0	421.146	ACID	C23H23N3O3S	C[C@@H]1[C@@H]2[C@@H](\C=C\CNc3ccccc3)C(=O)N2C(=C1SCc4ccccn4)C(=O)O
290205	CHEMBL172667		0	552.54	-1.26	251.97	13	4	2	9	N	3.42	.67	-3.33	-7.65	2	37	.09	16	4	1	552.0846	ACID	C19H20N8O8S2	Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)\C(=N/O)\c4ccc(NS(=O)(=O)C)cc4)C3=O)C(=O)O
290250	CHEMBL355746		0	346.4	.4	116.03	6	2	0	6	N	4.12	4.57	-1.41	-4.52	1	24	.57	6	2	0	346.0987	ACID	C17H18N2O4S	C[C@@H]1[C@@H]2[C@@H](\C=C\CO)C(=O)N2C(=C1SCc3ccccn3)C(=O)O
290296	CHEMBL174264		0	455.51	1.32	110.57	5	2	0	6	N	4.34		-5.52	-4.92	3	34	.43	7	3	0	455.1845	ACID	C27H25N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(c3)c4ccc(C[n+]5ccccc5N)cc4
290308	CHEMBL172421		0	483.56	2.1	87.79	5	1	0	7	N	4.35		-3.64	-3.04	3	36	.41	7	1	0	483.2158	ACID	C29H29N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(cc3)c4ccc(C[n+]5ccc(cc5)N(C)C)cc4
290372	CHEMBL176460		0	462.5	.42	201.13	10	3	0	7	N	2.63	.67	.06	-3.66	2	31	.38	11	3	1	462.078	ACID	C18H18N6O5S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O
290373	CHEMBL368400		0	446.44	-.33	185.06	10	3	0	7	N	3.45	.67	-3.16	-6.7	2	31	.38	12	3	1	446.1009	ACID	C18H18N6O6S	Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)Cc4ccc(O)cc4)C3=O)C(=O)O
290392	CHEMBL176468		0	319.38	-3.05	121.82	6	2	0	5	N	4.06	9.28	-1.79	-4.3	1	22	.56	6	3	0	319.0991	ZWITTERION	C15H17N3O3S	C[C@@H]1[C@@H]2[C@@H](CN)C(=O)N2C(=C1SCc3cccnc3)C(=O)O
290434	CHEMBL369801		0	379.41	-.2	110.57	5	2	0	5	N	4.32		-6.55	-5.95	2	28	.55	7	3	0	379.1532	ACID	C21H21N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3cccc(C[n+]4ccccc4N)c3
290952	CHEMBL176909		0	672.63	-1.74	286.87	14	4	2	11	N	3.43	.67	-4.51	-8.06	2	47	.12	20	5	1	672.1711	ACID	C26H28N10O10S	CCN1CCN(C(=O)NC(C(=O)NC2C3OCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(OC(=O)N)cc5)C(=O)C1=O
290953	CHEMBL176409		0	688.69	-.99	302.94	14	4	2	11	N	2.62	.67	-1.72	-5.43	2	47	.13	19	5	1	688.1482	ACID	C26H28N10O9S2	CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(OC(=O)N)cc5)C(=O)C1=O
290998	CHEMBL277057		0	340.28	1.34	121.24	6	2	0	5	N	3.25		-.89	-4.5	0	22	.73	7	2	0	340.0341	ACID	C11H11F3N2O5S	CC1=C(N2C(OC1)C(NC(=O)CSC(F)(F)F)C2=O)C(=O)O
290999	CHEMBL175044		0	452.47	-1.41	231.98	11	3	1	7	N	3.42	3.73	-2.96	-6.5	2	30	.33	13	4	1	452.0685	ACID	C15H16N8O5S2	Cn1nnnc1SCC2=C(N3C(OC2)C(NC(=O)Cc4csc(N)n4)C3=O)C(=O)O
291159	CHEMBL177134		0	728.77	.62	327.59	15	5	2	13	N	5.44		3.92	2.23	3	49	.03	16	6	2	728.1029	ACID	C30H28N6O10S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)\c5csc(N)n5)C(=O)O
291160	CHEMBL173017		0	700.72	-.3	331.42	14	6	3	10	N	2.59	1.7	-2.34	-2.75	3	47	.04	17	7	2	700.0828	ACID	C27H24N8O9S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](cc3)C(=O)NNC(=O)c4ccc(O)c(O)c4)\c5csc(N)n5
291410	CHEMBL366826		0	356.34	2.08	137.3	6	2	0	5	N	3.12		.97	-2.67	0	22	.72	6	2	0	356.0112	ACID	C11H11F3N2O4S2	CC1=C(N2C(SC1)C(NC(=O)CSC(F)(F)F)C2=O)C(=O)O
291553	CHEMBL435735		0	656.71	.34	290.29	13	4	2	11	N	2.61	1.7	-2.15	-1.91	3	44	.04	14	5	1	656.0818	ACID	C27H24N6O8S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](CC(=O)c4ccc(O)c(O)c4)cc3)\c5csc(N)n5
291554	CHEMBL369677		0	772.79	-.02	368.72	16	7	3	12	N	2.59	1.34	-1.73	-3.14	3	52	.03	19	8	2	772.104	ACID	C30H28N8O11S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](cc3)C(=O)NNC(=O)c4ccc(O)c(O)c4)\c5csc(N)n5)C(=O)O
291642	CHEMBL176690		0	320.36	-.28	116.03	6	2	0	5	N	4.19	4.87	-1.86	-4.91	1	22	.72	6	2	0	320.0831	ACID	C15H16N2O4S	C[C@@H]1[C@@H]2[C@@H](CO)C(=O)N2C(=C1SCc3cccnc3)C(=O)O
291831	CHEMBL175008		0	417.5	4.43	59	4	1	0	8	N		.3	4.16	4.16	3	31	.55	5	1	0	417.194	NEUTRAL	C26H27NO4	COc1ccc(cc1)[C@@H]2[C@@H](CC[C@@H](O)c3ccccc3)C(=O)N2c4ccc(OC)cc4
291842	CHEMBL175395		0	403.47	4.21	70	4	2	0	7	N	9.72	.49	3.43	3.43	3	30	.58	5	2	0	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CC[C@@H](O)c3ccccc3)C2=O)c4ccc(O)cc4
291957	CHEMBL368969		0	493.5	5.02	72.91	5	0	1	10	N			5.31	5.31	3	36	.23	6	0	1	493.1701	NEUTRAL	C28H25F2NO5	CC(=O)O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OC(=O)C)cc3)c4ccc(F)cc4
291958	CHEMBL367902		0	391.41	5.29	40.54	2	1	1	5	N	9.72		5.91	5.91	3	29	.6	3	1	1	391.1384	NEUTRAL	C24H19F2NO2	Oc1ccc(cc1)[C@@H]2[C@@H](C\C=C\c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
292107	CHEMBL177906		0	373.44	5.08	60.77	3	2	1	6	N	9.72	.62	5.07	5.07	3	28	.59	4	2	1	373.1678	NEUTRAL	C24H23NO3	Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c4ccc(O)cc4
292119	CHEMBL173660		0	499.55	6.44	49.77	3	1	1	9	N			5.99	5.99	4	37	.27	4	1	1	499.1959	NEUTRAL	C31H27F2NO3	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OCc4ccccc4)cc3)c5ccc(F)cc5
292254	CHEMBL173933		0	413.47	4.84	74.68	4	1	0	8	N	10.11		4.43	4.43	3	31	.42	5	1	0	413.1627	NEUTRAL	C26H23NO4	Oc1ccc(CCC[C@@H]2[C@H](N(C2=O)c3ccc(C=O)cc3)c4ccc(C=O)cc4)cc1
292311	CHEMBL177909		0	407.45	5.96	29.54	2	0	1	7	N			6.27	6.27	3	30	.45	3	0	1	407.1697	NEUTRAL	C25H23F2NO2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
292403	CHEMBL369703		0	413.47	3.98	74.68	4	1	0	8	N			3.31	3.31	3	31	.45	5	1	0	413.1627	NEUTRAL	C26H23NO4	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(C=O)cc2)c3ccc(C=O)cc3)c4ccccc4
292557	CHEMBL176321		0	413.47	3.98	74.68	4	1	0	8	N			3.31	3.31	3	31	.45	5	1	0	413.1627	NEUTRAL	C26H23NO4	O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(C=O)cc2)c3ccc(C=O)cc3)c4ccccc4
292582	CHEMBL369007		0	409.43	4.63	60.77	3	2	0	6	N	9.72		3.96	3.96	3	30	.58	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
292589	CHEMBL174491		0	407.41	4.74	57.61	3	1	0	6	N	9.72		4.55	4.54	3	30	.47	4	1	0	407.1333	NEUTRAL	C24H19F2NO3	Oc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
292590	CHEMBL177509		0	497.53	6.55	46.61	3	0	1	9	N			6.58	6.58	4	37	.2	4	0	1	497.1803	NEUTRAL	C31H25F2NO3	Fc1ccc(cc1)N2[C@@H]([C@@H](CCC(=O)c3ccc(F)cc3)C2=O)c4ccc(OCc5ccccc5)cc4
292600	CHEMBL176704		0	393.43	5.73	40.54	2	1	1	6	N	9.72		5.54	5.54	3	29	.54	3	1	1	393.154	NEUTRAL	C24H21F2NO2	Oc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(F)cc3)C(=O)N2c4ccc(F)cc4
292687	CHEMBL174769		0	439.5	4.05	71.52	4	0	0	8	N			3.82	3.82	3	33	.39	5	0	0	439.1784	NEUTRAL	C28H25NO4	CC(=O)c1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccccc3)C(=O)N2c4ccc(cc4)C(=O)C
292848	CHEMBL366594		0	399.48	5.09	38.77	3	0	1	7	N			5.07	5.07	3	30	.41	4	0	1	399.1834	NEUTRAL	C26H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](\C=C/Cc3ccccc3)C(=O)N2c4ccc(OC)cc4
292849	CHEMBL175016		0	399.48	5.09	38.77	3	0	1	7	N			5.07	5.07	3	30	.41	4	0	1	399.1834	NEUTRAL	C26H25NO3	COc1ccc(cc1)[C@@H]2[C@@H](\C=C\Cc3ccccc3)C(=O)N2c4ccc(OC)cc4
292870	CHEMBL366581		0	385.46	5.08	57.61	3	1	1	7	N	10.2		5.3	5.3	3	29	.46	4	1	1	385.1678	NEUTRAL	C25H23NO3	Oc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccccc3)C2=O)c4ccc(C=O)cc4
292878	CHEMBL175133		0	401.45	4.32	66.84	4	1	0	7	N	9.72	.32	3.82	3.82	3	30	.47	5	1	0	401.1627	NEUTRAL	C25H23NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCC(=O)c3ccccc3)C2=O)c4ccc(O)cc4
292879	CHEMBL174757		0	415.48	4.54	55.84	4	0	0	8	N		.12	4.55	4.55	3	31	.4	5	0	0	415.1784	NEUTRAL	C26H25NO4	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)c3ccccc3)C(=O)N2c4ccc(OC)cc4
293183	CHEMBL175039		0	701.75	.01	323.41	15	5	2	12	N	2.59	11.34	-3.75	-4.76	3	47	.06	16	6	2	701.1032	ZWITTERION	C28H27N7O9S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])CSc3cc[n+](Cc4cc(O)c(O)cn4)cc3)\c5csc(N)n5)C(=O)O
293245	CHEMBL175210		0	411.47	-4.39	156.98	9	4	0	6	N	4.27	9.23	-1.87	-4.37	0	28	.32	9	4	0	411.1464	ZWITTERION	C18H25N3O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C4CC(=NO4)CO
293320	CHEMBL354209		0	744.73	-.82	368.72	16	7	3	12	N	2.59	1.42	-2.49	-3.91	3	50	.03	19	8	2	744.0727	ACID	C28H24N8O11S3	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4cc[n+](cc4)C(=O)NNC(=O)c5ccc(O)c(O)c5
293321	CHEMBL265724		0	700.72	-.18	327.59	15	5	2	13	N	2.6	1.42	-2.31	-3.07	3	47	.03	16	6	2	700.0716	ACID	C28H24N6O10S3	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)[O-])CSc4cc[n+](CC(=O)c5ccc(O)c(O)c5)cc4
293400	CHEMBL362845		0	397.49	-4.01	127.64	8	3	0	5	N	4.27	9.49	-1.39	-3.9	0	27	.4	8	3	0	397.1671	ZWITTERION	C18H27N3O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C4CCN(C)O4
293507	CHEMBL174626		0	882.31	-5.59	341.88	15	10	3	22	N	3.12	7.71	-3.46	-6.12	1	61	.03	23	11	2	881.3322	ACID	C37H52ClN9O14	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)NC1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccc(O)cc3
293680	CHEMBL176885		0	493.5	5.02	72.91	5	0	1	10	N			5.31	5.31	3	36	.23	6	0	1	493.1701	NEUTRAL	C28H25F2NO5	CC(=O)O[C@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(OC(=O)C)cc3)c4ccc(F)cc4
293765	CHEMBL177306		0	334.39	.1	116.03	6	2	0	5	N	4.24	4.87	-1.5	-4.51	1	23	.74	6	2	0	334.0987	ACID	C16H18N2O4S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3cccnc3
293808	CHEMBL368795		0	839.85	-6.54	351.11	16	10	3	24	N	2.8	7.71	-2.1	-4.77	1	59	.03	24	11	2	839.3661	ACID	C35H53N9O15	C[C@H]1C(NC(=O)[C@H](NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@@H](N)CCCN(O)C(=O)C)c2ccc(O)cc2)C(=O)N1OCC(=O)O
293809	CHEMBL368819		0	866.31	-5.35	321.65	14	9	3	22	N	3.12	7.7	-2.86	-5.53	1	60	.03	22	10	2	865.3373	ACID	C37H52ClN9O13	CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](CCCN(O)C(=O)C)C(=O)N[C@@H](C(=O)NC1[C@H]2CCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
293853	CHEMBL175051		0	409.46	-3.67	161.43	8	4	0	6	N	4.27	7.46	-2.74	-5.4	1	28	.35	9	4	0	409.1308	ACID	C18H23N3O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)c4cc(CO)on4
294151	CHEMBL177440		0	403.47	4.21	70	4	2	0	7	N	9.72	.49	3.43	3.43	3	30	.58	5	2	0	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccccc3)C2=O)c4ccc(O)cc4
294213	CHEMBL178591		0	393.56	7.25	29.54	2	0	1	12	N		.32	7.98	7.98	2	29	.28	3	0	1	393.2668	NEUTRAL	C26H35NO2	CCCCCCCCCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccccc3
294450	CHEMBL177816		0	329.39	4.18	29.54	2	0	0	4	N			3.79	3.79	3	25	.67	3	0	0	329.1416	NEUTRAL	C22H19NO2	COc1ccc(cc1)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccccc4
294531	CHEMBL366664		0	442.53	-2.82	161.69	9	4	0	9	N	2.31	9.46	.2	-3.31	0	30	.28	9	4	0	442.1774	ZWITTERION	C20H30N2O7S	CC(C)[C@H](NC[C@H]1OCC[C@H]1SC2=C(N3C([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O)C(=O)O
294753	CHEMBL178023		0	513.56	1.78	170.56	8	4	1	9	N	3.06		2.8	-.87	2	36	.37	10	4	0	513.157	ACID	C25H27N3O7S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)NC(Cc4ccc(O)cc4)C(=O)O
294923	CHEMBL176752		0	489.58	-2.74	167.48	8	4	0	9	N	4.29	7.14	-.58	-3.39	1	34	.27	9	5	0	489.1934	ACID	C24H31N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H](N)Cc4ccccc4
294939	CHEMBL177700		0	453.51	-3.37	163.05	10	3	0	8	N	4.27	9.23	-1.64	-4.15	0	31	.25	10	3	0	453.157	ZWITTERION	C20H27N3O7S	CCOC(=O)C1=NOC(C1)[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
295104	CHEMBL174168	Cephalothin-Leucine	0	509.6	1.18	195.64	8	3	1	11	N	3.81		-.42	-3.95	1	34	.29	10	3	0	509.129	ACID	C22H27N3O7S2	CC(C)CC(NC(=O)C1=C(COC(=O)C)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C(=O)O
295401	CHEMBL177637		0	585.76	6.24	239.76	13	0	3	8	N			3.76	3.76	1	36	.24	10	0	1	585.0303	NEUTRAL	C21H23N5O5S5	CO[C@@H]1C2N(C1=O)C(=C(CSC3SC(C)N=N3)[C@@H](SC4SC(C)N=N4)S2(=O)=O)C(=O)c5ccccc5
295436	CHEMBL177992		0	417.5	5.29	59	4	1	1	8	N	10.11	.35	5.28	5.28	3	31	.51	5	1	1	417.194	NEUTRAL	C26H27NO4	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3ccc(O)cc3)C(=O)N2c4ccc(OC)cc4
295444	CHEMBL368177		0	417.5	4.43	59	4	1	0	8	N		.3	4.16	4.16	3	31	.55	5	1	0	417.194	NEUTRAL	C26H27NO4	COc1ccc(cc1)[C@@H]2[C@@H](CC[C@H](O)c3ccccc3)C(=O)N2c4ccc(OC)cc4
295563	CHEMBL435543		0	403.47	5.07	70	4	2	1	7	N	9.72	.55	4.55	4.54	3	30	.54	5	2	1	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1)N2[C@@H]([C@@H](CCCc3ccc(O)cc3)C2=O)c4ccc(O)cc4
295657	CHEMBL425153		0	823.85	-6.3	330.88	15	9	3	24	N	2.8	7.7	-1.51	-4.17	1	58	.03	23	10	2	823.3712	ACID	C35H53N9O14	C[C@H]1C(NC(=O)[C@H](NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@H](CCCN(O)C(=O)C)NC(=O)[C@@H](N)CCCN(O)C(=O)C)c2ccccc2)C(=O)N1OCC(=O)O
301263	CHEMBL178426		0	569.68	1.67	173.23	9	4	1	9	N	12.07	7.29	3.03	2.78	2	40	.26	12	4	1	569.242	NEUTRAL	C27H35N7O5S	CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)OC(=O)C
301267	CHEMBL178226		0	555.65	1.44	167.19	8	3	1	9	N	12.07	4.86	2.35	2.34	2	39	.31	11	3	1	555.2152	NEUTRAL	C27H33N5O6S	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(cc3)c4csc(CN5CCOCC5)n4
301276	CHEMBL178666		0	533.64	3.98	140.89	6	3	1	8	N	11.94	4.14	5.1	5.1	3	38	.37	9	3	0	533.2097	NEUTRAL	C28H31N5O4S	CN(C)c1nc(cs1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)Oc5ccccc5
301277	CHEMBL178417		0	588.72	3.94	144.13	7	3	1	8	N	11.94	7.06	4.39	4.23	3	42	.34	10	3	0	588.2519	NEUTRAL	C31H36N6O4S	CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)Oc6ccccc6
301278	CHEMBL178418		0	603.73	3.46	156.16	8	4	1	9	N	11.94	7.29	4.5	4.25	3	43	.27	11	4	1	603.2628	NEUTRAL	C31H37N7O4S	CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)Oc6ccccc6
301279	CHEMBL367800		0	588.72	3.94	144.14	7	3	1	8	N	11.94	7.06	4.39	4.23	3	42	.34	10	3	0	588.2519	NEUTRAL	C31H36N6O4S	CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@H](NC5=O)Oc6ccccc6
301293	CHEMBL181725		0	603.73	3.46	156.16	8	4	1	9	N	11.94	7.29	4.5	4.25	3	43	.27	11	4	1	603.2628	NEUTRAL	C31H37N7O4S	CN1CCN(CC1)Nc2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@H](NC5=O)Oc6ccccc6
301294	CHEMBL362681		0	241.33	3.01	20.31	1	0	0	2	N			2.78	2.78	1	18	.58	2	0	0	241.1467	NEUTRAL	C16H19NO	O=C1C2CC\C=C/CCC2N1Cc3ccccc3
301302	CHEMBL180602		0	151.21	1.22	29.1	1	1	0	0	Y			1.33	1.33	0	11	.41	2	1	0	151.0997	NEUTRAL	C9H13NO	O=C1NC2CC\C=C/CCC12
301310	CHEMBL360263		0	407.85	1.74	113.6	5	3	0	6	N	12.07		3	3	1	28	.49	8	3	0	407.1248	NEUTRAL	C19H22ClN3O5	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(Cl)cc3
301318	CHEMBL178621		0	407.85	1.74	113.6	5	3	0	6	N	12.07		3.05	3.05	1	28	.49	8	3	0	407.1248	NEUTRAL	C19H22ClN3O5	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3cccc(Cl)c3
301328	CHEMBL179466		0	153.22	1.67	29.1	1	1	0	0	Y			1.09	1.09	0	11	.53	2	1	0	153.1154	NEUTRAL	C9H15NO	O=C1NC2CCCCCCC12
301331	CHEMBL178098		0	419.49	1.62	138.9	6	3	0	7	N	12.07		3.62	3.62	1	29	.35	8	3	0	419.1515	NEUTRAL	C20H25N3O5S	CSc1ccc(cc1)C(=O)NC2(CCCCC2)C(=O)N[C@H]3[C@@H](NC3=O)OC(=O)C
301339	CHEMBL178903		0	416.47	1.24	116.84	6	3	0	7	N	12.07	2.87	1.9	1.9	1	30	.46	9	3	0	416.206	NEUTRAL	C21H28N4O5	CN(C)c1ccc(cc1)C(=O)NC2(CCCCC2)C(=O)N[C@H]3[C@@H](NC3=O)OC(=O)C
301346	CHEMBL181129		0	243.34	3.46	20.31	1	0	0	2	N			2.93	2.93	1	18	.73	2	0	0	243.1623	NEUTRAL	C16H21NO	O=C1C2CCCCCCC2N1Cc3ccccc3
301347	CHEMBL361771		0	123.15	.31	29.1	1	1	0	0	Y			.64	.64	0	9	.36	2	1	0	123.0684	NEUTRAL	C7H9NO	O=C1NC2CC=CCC12
301351	CHEMBL181231		0	499.58	2.19	157.96	7	3	0	8	N	12.06	4.14	3.63	3.63	2	35	.37	10	3	0	499.1889	NEUTRAL	C24H29N5O5S	CN(C)c1nc(cs1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)OC(=O)C
301353	CHEMBL181715		0	213.28	2.1	20.31	1	0	0	2	Y			1.86	1.86	1	16	.54	2	0	0	213.1154	NEUTRAL	C14H15NO	O=C1C2CC=CCC2N1Cc3ccccc3
301355	CHEMBL181229		0	458.51	.93	126.06	7	3	0	7	N	12.07	2.68	2.42	2.42	1	33	.41	10	3	0	458.2165	NEUTRAL	C23H30N4O6	CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C2(CCCCC2)NC(=O)c3ccc(cc3)N4CCOCC4
301369	CHEMBL179497		0	554.66	2.14	161.2	8	3	1	8	N	12.07	7.06	2.92	2.76	2	39	.33	11	3	1	554.2311	NEUTRAL	C27H34N6O5S	CN1CCN(CC1)c2nc(cs2)c3ccc(cc3)C(=O)NC4(CCCCC4)C(=O)N[C@H]5[C@@H](NC5=O)OC(=O)C
301372	CHEMBL178411		0	225.29	2.25	20.31	1	0	0	2	Y			2.37	2.37	1	17	.71	2	0	0	225.1154	NEUTRAL	C15H15NO	O=C1C2CC=CC=CC2N1Cc3ccccc3
301373	CHEMBL361954		0	135.16	.46	29.1	1	1	0	0	Y			1	1	0	10	.48	2	1	0	135.0684	NEUTRAL	C8H9NO	O=C1NC2C=CC=CCC12
301374	CHEMBL178335		0	111.14	.3	29.1	1	1	0	0	Y			-.5	-.5	0	8	.45	2	1	0	111.0684	NEUTRAL	C6H9NO	O=C1NC2CCCC12
301375	CHEMBL362835		0	471.55	1.2	120.07	7	3	0	7	N	12.07	7.65	1.88	1.44	1	34	.4	10	3	0	471.2482	NEUTRAL	C24H33N5O5	CN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)N[C@H]4[C@@H](NC4=O)OC(=O)C
301380	CHEMBL181454		0	201.26	2.09	20.31	1	0	0	2	Y			1.34	1.34	1	15	.67	2	0	0	201.1154	NEUTRAL	C13H15NO	O=C1C2CCCC2N1Cc3ccccc3
304903	CHEMBL1359	Invanz | MK-0826 | Ertapenem | Ertapenem sodium	4	475.51	-3.13	181.56	9	5	0	7	N	4.03	7.79	-.72	-4.54	1	33	.26	10	5	0	475.1413	ACID	C22H25N3O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O
305519	CHEMBL174	Totacillin-N | Polycillin-N | Ampicillin Sodium | Aminobenzylpenicillin | Alpha-Aminobenzylpenicillin | Ampicillin/Ampicillin Trihydrate | Ampicillin/ampicillin trihydrate | Ampicillin/ampicillin monohydrate | Polycillin-Prb | Probampacin | Principen-N | Pfizerpen-A | P-50 | Amcill | AY-6108 | Omnipen | BRL-1341 | Omnipen-N | Penbritin | Principen | Amp Equine | Ampicillin | Polycillin | Totacillin | Penbritin-S	4	349.4	-2.3	138.03	6	3	0	4	N	2.44	6.81	1.48	-1.84	1	24	.52	7	4	0	349.1096	ACID	C16H19N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
310894	CHEMBL441676		0	538.02	4.84	154.57	7	3	1	7	N	9.11	8	4.31	3.25	4	37	.29	9	3	0	537.1238	NEUTRAL	C26H24ClN5O4S	Cc1cc(cc(C)c1C)c2c(O)nc3cc(Cl)c(cc3c2OCC[C@H]4CC(=O)N4)C(=O)Nc5cnsn5
324976	CHEMBL436129		0																					C33H39N9O12S2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.C[C@]5(Cn6ccnn6)[C@@H](N7[C@@H](CC7=O)S5(=O)=O)C(=O)O
326289	CHEMBL196932		0	505.36	5.06	56.84	3	0	2	3	N			5.15		4	33	.37	6	0	1	504.0685		C26H21BrN2O4	Brc1ccc2Oc3ccccc3[C@@H]4C[C@@H](Cn5oc6ccc(cc56)N7CCC7=O)O[C@@H]4c2c1
326362	CHEMBL197349		0	394.46	3.05	75.7	4	1	0	10	N			1.55	1.55	2	29	.38	6	1	0	394.1893	NEUTRAL	C23H26N2O4	CCCCNC(=O)C(N1C(CC1=O)C(=O)OCc2ccccc2)c3ccccc3
326367	CHEMBL383357		0	288.38	2.4	49.41	2	1	0	7	N			1.31	1.31	1	21	.62	4	1	0	288.1838	NEUTRAL	C17H24N2O2	CCCCNC(=O)C(Cc1ccccc1)N2CC(C)C2=O
326384	CHEMBL406503		0	328.45	3.18	49.41	2	1	0	6	N			2.26	2.26	1	24	.82	4	1	0	328.2151	NEUTRAL	C20H28N2O2	CC1CC(=O)N1C(Cc2ccccc2)C(=O)NCC3CCCCC3
326389	CHEMBL193650		0	301.34	.03	87.54	5	1	0	6	N		.44	-2.67	-2.67	1	22	.75	7	1	0	301.1539	NEUTRAL	C15H19N5O2	CCCC(N1CCC1=O)C(=O)NCC2N=Cc3cncnc23
326392	CHEMBL195596		0	483.52	2.03	113.85	7	1	0	10	N		.44	.3	.3	3	36	.35	9	1	0	483.1907	NEUTRAL	C27H25N5O4	O=C(NCC1N=Cc2cncnc12)C(Cc3ccccc3)N4C(CC4=O)C(=O)OCc5ccccc5
326393	CHEMBL363204		0	308.37	2.34	49.41	2	1	0	5	N			.43	.43	2	23	.86	4	1	0	308.1525	NEUTRAL	C19H20N2O2	CC1CN(C(C(=O)NCc2ccccc2)c3ccccc3)C1=O
326403	CHEMBL380600		0	370.44	3.49	49.41	2	1	0	6	N			2.44	2.44	3	28	.68	4	1	0	370.1681	NEUTRAL	C24H22N2O2	O=C(NCc1ccccc1)C(N2C(CC2=O)c3ccccc3)c4ccccc4
326427	CHEMBL364973		0	335.36	.29	87.54	5	1	0	5	N	13.67	.44	-2.27	-2.27	2	25	.79	7	1	0	335.1382	NEUTRAL	C18H17N5O2	O=C(NCC1N=Cc2cncnc12)C(N3CCC3=O)c4ccccc4
529335	CHEMBL587380		0	726.82	5.1	220.48	12	2	3	17	N	9.35		6.46	6.45	2	50	.09	14	2	2	726.2029	NEUTRAL	C34H38N4O10S2	COC(=O)C(=C(C)C)N1[C@H](SS[C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2C(=C(C)C)C(=O)OC)[C@H](NC(=O)OCc4ccccc4)C1=O
529515	CHEMBL525675		0	221.25	1.06	38.76	3	0	0	4	N			.37	.37	1	16	.71	4	0	0	221.1052	NEUTRAL	C12H15NO3	COc1ccc(CN2CCC2=O)c(OC)c1
530402	CHEMBL582332		0	216.19	-4.61	120.93	6	3	0	5	N	2.18	9.12	-1.09	-4.6	0	15	.4	7	4	0	216.0746	ZWITTERION	C8H12N2O5	NC(CC1CC(=O)N1CC(=O)O)C(=O)O
536923	CHEMBL546116		0	678.84	6.58	121.22	7	1	2	15	N		2.67	8.16	8.16	4	49	.07	8	1	1	678.2764	NEUTRAL	C40H42N2O6S	CC(=C(N1[C@@H]([C@H](NC(c2ccccc2)(c3ccccc3)c4ccccc4)C1=O)[S+]([O-])CC(=O)OC(C)(C)C)C(=O)OCc5ccccc5)C
540274	CHEMBL580905		0	450.52	3.07	105.07	4	1	0	12	N			1.8	1.8	2	31	.4	7	1	0	450.1625	NEUTRAL	C22H27FN2O5S	Fc1ccc(CCCCCCNC(=O)CN2C(CC2=O)S(=O)(=O)Cc3occc3)cc1
553614	CHEMBL541920		0	438.5	-.41	144.74	6	2	0	6	N	3.81	6.87	-4.66	-4.11	2	31	.46	8	3	0	438.1362	ACID	C22H22N4O4S	C[n+]1ccc(SC2=C(N3[C@H](CC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)[O-])cc1
554048	CHEMBL557812		0	565.58	-2.21	288.6	13	4	2	9	N	2.71		-4.77	-5.22	2	38	.11	16	6	2	565.1162	ACID	C20H23N9O7S2	Cn1c(N)cc[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
554103	CHEMBL540149		0	611.63	-1.74	288.6	13	4	2	12	N	2.71		-4.03	-4.48	2	41	.09	16	6	2	611.1381	ACID	C22H26FN9O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(N)n3CCCF)\c4nsc(N)n4)C(=O)O
554149	CHEMBL553802		0	439.92	3.47	101.38	5	0	0	5	N		4.32	3.73	3.73	4	30	.35	7	0	0	439.087	NEUTRAL	C21H18ClN5O2S	COc1ccccc1C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3
554151	CHEMBL557626		0	409.89	3.49	92.15	4	0	0	4	N		4.04	3.06	3.06	4	28	.38	6	0	0	409.0764	NEUTRAL	C20H16ClN5OS	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5
554152	CHEMBL539990		0	444.34	4.15	92.15	4	0	0	4	N		4.32	3.7	3.7	4	29	.35	6	0	0	443.0374	NEUTRAL	C20H15Cl2N5OS	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5Cl
554791	CHEMBL555725		0	215.23	-.84	103.14	5	2	0	2	N	4		-1.87	-5.08	0	14	.58	5	2	0	215.0252	ACID	C8H9NO4S	C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)O
554906	CHEMBL562449		0	420.44	2.36	144.02	8	0	0	10	N			1.31	1.31	1	29	.24	9	0	0	420.0991	NEUTRAL	C19H20N2O7S	CCCC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
555972	CHEMBL1727	66873 | Keflet | Panixine Disperdose | Cefalexin hydrate | Keflex | Keftab | Ceporex | Cefalexin | LY-061188 | Cephalexin | Sintolexyn | Alphaspoven | Cephalexin HCl	4	347.39	-2.26	138.03	6	3	0	4	N	3.12	6.84	.35	-2.94	1	24	.53	7	4	0	347.094	ACID	C16H17N3O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
555982	CHEMBL560889		0	337.37	1.84	89.97	6	0	0	11	N			2.09	2.09	0	24	.33	7	0	0	337.1525	NEUTRAL	C17H23NO6	C[C@@H](OC(=O)CCC=C)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCC=C)C1=O
556077	CHEMBL565152		0	439.92	3.47	101.38	5	0	0	5	N		4.32	3.43	3.43	4	30	.35	7	0	0	439.087	NEUTRAL	C21H18ClN5O2S	COc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3
556622	CHEMBL560909		0	449.43	.3	173.12	9	1	0	10	N			-.94	-.94	1	31	.23	11	1	1	449.0893	NEUTRAL	C19H19N3O8S	C[C@@H](OC(=O)CNC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
557694	CHEMBL561549		0	309.31	.9	89.97	6	0	0	2	N			-.01	-.01	0	22	.33	7	0	0	309.1212	NEUTRAL	C15H19NO6	C[C@H]1OC(=O)CC\C=C\CCC(=O)N2[C@H](OC(=O)C)[C@@H]1C2=O
557772	CHEMBL565154		0	423.92	3.97	92.15	4	0	0	4	N		4.32	3.91	3.91	4	29	.37	6	0	0	423.0921	NEUTRAL	C21H18ClN5OS	Cc1cccc(c1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3
558106	CHEMBL1730	Cefcil | HR-756 | Pretor | Cefotax | Kefotex | Claforan | Cefotaxime Sodium | Cefotaxime | RU-24756	4	455.47	-.91	227.04	11	3	1	8	N	2.66	1.7	-.51	-4.26	1	30	.19	12	4	1	455.0569	ACID	C16H17N5O7S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3
558295	CHEMBL1731	Mezlocillin Sodium Monohydrate | Mezlin | Mezlocillin | Multocillin | Mezlocillin Sodium	4	539.58	-.22	207.17	9	3	1	6	N	2.44		.33	-3.4	1	36	.41	13	3	1	539.1145	ACID	C21H25N5O8S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C3=O)S(=O)(=O)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O
559537	CHEMBL563509		0	425.89	3.25	112.38	5	1	0	4	N			4.34	4.34	4	29	.4	7	1	0	425.0713	NEUTRAL	C20H16ClN5O2S	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(O)cc5
560131	CHEMBL552188		0	350.35	.86	137.95	7	1	0	6	N			-.36	-.36	1	24	.35	8	1	0	350.0573	NEUTRAL	C15H14N2O6S	C[C@@H](O)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
560132	CHEMBL552390		0	394.4	1.12	136.18	8	0	0	9	N			-.11	-.11	1	27	.2	9	0	0	394.0835	NEUTRAL	C17H18N2O7S	COCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
560151	CHEMBL549768		0	406.41	1.91	144.02	8	0	0	9	N			.8	.8	1	28	.26	9	0	0	406.0835	NEUTRAL	C18H18N2O7S	CCC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
561359	CHEMBL552437		0	425.89	3.25	112.38	5	1	0	4	N	9.67	4.32	2.73	2.73	4	29	.4	7	1	0	425.0713	NEUTRAL	C20H16ClN5O2S	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5cccc(O)c5
561360	CHEMBL556077		0	423.92	3.97	92.15	4	0	0	4	N		4.32	3.62	3.62	4	29	.37	6	0	0	423.0921	NEUTRAL	C21H18ClN5OS	Cc1ccccc1C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3
561361	CHEMBL549398		0	423.92	3.97	92.15	4	0	0	4	N		4.32	3.72	3.72	4	29	.37	6	0	0	423.0921	NEUTRAL	C21H18ClN5OS	Cc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c(C)nc5ccccc45)s3
561863	CHEMBL564050		0	434.46	2.62	144.02	8	0	0	10	N			1.66	1.66	1	30	.24	9	0	0	434.1148	NEUTRAL	C20H22N2O7S	CC(C)CC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
561963	CHEMBL551449		0	438.45	.99	145.41	9	0	0	12	N			-.14	-.14	1	30	.12	10	0	0	438.1097	NEUTRAL	C19H22N2O8S	COCCOCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
561964	CHEMBL563718		0	491.51	1.63	173.12	9	1	0	11	N			.28	.28	1	34	.21	11	1	1	491.1362	NEUTRAL	C22H25N3O8S	CC(C)[C@H](NC(=O)C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
561972	CHEMBL551653		0	392.38	1.24	144.02	8	0	0	8	N			.29	.29	1	27	.28	9	0	0	392.0678	NEUTRAL	C17H16N2O7S	C[C@@H](OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
561973	CHEMBL551654		0	383.4	-.64	200.75	9	3	0	5	N	2.99	1.7	-.65	-4.35	1	25	.34	10	4	0	383.0358	ACID	C13H13N5O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)/c3csc(N)n3
562947	CHEMBL563237		0	444.34	4.15	92.15	4	0	0	4	N		4.32	4.06	4.06	4	29	.35	6	0	0	443.0374	NEUTRAL	C20H15Cl2N5OS	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(Cl)cc5
563525	CHEMBL549683		0	420.44	2.37	144.02	8	0	0	9	N			1.15	1.15	1	29	.26	9	0	0	420.0991	NEUTRAL	C19H20N2O7S	CC(C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
563526	CHEMBL549684		0	435.45	1.96	156.05	8	1	0	9	N	12.21		.99	.99	1	30	.27	10	1	0	435.11	NEUTRAL	C19H21N3O7S	CC(C)NC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
563618	CHEMBL554509		0	408.43	1.47	136.18	8	0	0	10	N			.4	.4	1	28	.14	9	0	0	408.0991	NEUTRAL	C18H20N2O7S	CCOCO[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
563634	CHEMBL550297		0	505.54	2.08	173.12	9	1	1	12	N			.79	.79	1	35	.19	11	1	1	505.1519	NEUTRAL	C23H27N3O8S	CC[C@H](C)[C@H](NC(=O)C)C(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
564768	CHEMBL563388		0	311.33	1.34	89.97	6	0	0	2	N			-.33	-.33	0	22	.43	7	0	0	311.1369	NEUTRAL	C15H21NO6	C[C@H]1OC(=O)CCCCCCC(=O)N2[C@H](OC(=O)C)[C@@H]1C2=O
564845	CHEMBL550747		0	425.89	3.25	112.38	5	1	0	4	N	9.59	4.32	2.96	2.95	4	29	.4	7	1	0	425.0713	NEUTRAL	C20H16ClN5O2S	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccccc5O
565316	CHEMBL551771		0	421.42	1.59	156.05	8	1	0	9	N	12.52		.63	.63	1	29	.27	10	1	0	421.0944	NEUTRAL	C18H19N3O7S	CCNC(=O)O[C@H](C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
565446	CHEMBL550953		0	463.46	.78	173.12	9	1	0	10	N			-.58	-.58	1	32	.23	11	1	1	463.1049	NEUTRAL	C20H21N3O8S	C[C@@H](OC(=O)[C@H](C)NC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]
566651	CHEMBL556412		0	424.91	2.74	118.17	5	1	0	4	N		4.4	2.09	2.09	4	29	.31	7	2	0	424.0873	NEUTRAL	C20H17ClN6OS	Cc1nc2ccccc2n1Cc3nnc(s3)N4C(C(Cl)C4=O)c5ccc(N)cc5
566893	CHEMBL556262	Fropenem | Faropenem	0	285.32	-.32	112.37	6	2	0	3	N	4		-1.09	-4.3	0	19	.69	6	2	0	285.0671	ACID	C12H15NO5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3
573120	CHEMBL576981	Tebipenem	0	383.49	.19	144.04	8	2	0	5	N	4.29	8.49	-2.09	-4.61	0	25	.64	7	2	0	383.0973	ACID	C16H21N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)SC3CN(C3)C4=NCCS4
573128	CHEMBL1742	Cefzil | Cefprozil | BMY-28100-03-800 | Cefprozil hydrate	4	389.43	-2.03	158.26	7	4	0	5	N	2.92	7.17	-.6	-3.76	1	27	.42	8	5	0	389.1045	ACID	C18H19N3O5S	C\C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
573145	CHEMBL573066		0	547.63	-.47	245.65	11	2	2	9	N	2.75		-.91	-.4	2	36	.13	12	3	1	547.0766	ACID	C21H21N7O5S3	CCO\N=C(/C(=O)NC1C2SC(\C=C\Sc3cc[n+](C)cc3)C=C(N2C1=O)C(=O)[O-])\c4nsc(N)n4
573177	CHEMBL582912	Cefcapene	0	453.49	.26	231.48	9	4	0	8	N	2.59	3.79	-1.76	-5.48	1	30	.31	11	6	2	453.0777	ACID	C17H19N5O6S2	CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3csc(N)n3
573178	CHEMBL573504		0	590.08	.52	340.17	15	6	3	8	N	2.19	5.17	-.45	-4.19	2	36	.05	14	9	2	588.9846	ACID	C17H16ClN9O5S4	Nc1cc(SCSC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\O)\c4nc(N)sc4Cl)C3=O)C(=O)O)nc(N)n1
573207	CHEMBL573073		0	616.73	.56	249.83	11	2	2	11	N	2.61	1.74	-1.67	-1.12	2	41	.12	12	3	1	616.1232	ACID	C26H28N6O6S3	CC(=O)C[n+]1ccc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N\OC4CCCC4)\c5csc(N)n5)C3=O)C(=O)[O-])cc1
573239	CHEMBL575282		0	560.82	6.51	55.84	4	0	2	5	N			5.47	5.47	4	36	.12	5	0	1	559.0186	NEUTRAL	C29H19BrClNO4	ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5c4ccc6ccccc56)cc3
573283	CHEMBL575271		0	500.76	6.18	55.84	4	0	2	5	N			4.28	4.28	3	33	.18	5	0	1	499.0145	NEUTRAL	C25H16Cl3NO4	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5ccc(Cl)cc45)cc3
573303	CHEMBL575284		0	516.37	6.42	55.84	4	0	2	5	N			5.07	5.07	4	36	.13	5	0	1	515.0691	NEUTRAL	C29H19Cl2NO4	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5ccc6ccccc6c45)cc3
573351	CHEMBL577828		0	516.37	6.42	55.84	4	0	2	5	N			5.07	5.07	4	36	.13	5	0	1	515.0691	NEUTRAL	C29H19Cl2NO4	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccc(OCC4=CC(=O)Oc5c4ccc6ccccc56)cc3
573362	CHEMBL583494		0	480.34	6	55.84	4	0	1	5	N			4.43	4.43	3	33	.2	5	0	1	479.0691	NEUTRAL	C26H19Cl2NO4	Cc1ccc2OC(=O)C=C(COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Cl)cc5)c2c1
573363	CHEMBL577829		0	480.34	6	55.84	4	0	1	5	N			4.77	4.77	3	33	.2	5	0	1	479.0691	NEUTRAL	C26H19Cl2NO4	Cc1ccc2C(=CC(=O)Oc2c1)COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Cl)cc5
573364	CHEMBL576966		0	524.79	6.09	55.84	4	0	2	5	N			4.83	4.83	3	33	.18	5	0	1	523.0186	NEUTRAL	C26H19BrClNO4	Cc1ccc2OC(=O)C=C(COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Br)cc5)c2c1
573371	CHEMBL574421		0	524.79	6.09	55.84	4	0	2	5	N			5.17	5.17	3	33	.18	5	0	1	523.0186	NEUTRAL	C26H19BrClNO4	Cc1ccc2C(=CC(=O)Oc2c1)COc3ccc(cc3)C4C(Cl)C(=O)N4c5ccc(Br)cc5
573380	CHEMBL573990		0	545.21	6.26	55.84	4	0	2	5	N			4.68	4.68	3	33	.16	5	0	1	542.964	NEUTRAL	C25H16BrCl2NO4	ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5ccc(Cl)cc45)cc3
573381	CHEMBL576749		0	560.82	6.51	55.84	4	0	2	5	N			5.47	5.47	4	36	.12	5	0	1	559.0186	NEUTRAL	C29H19BrClNO4	ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(OCC4=CC(=O)Oc5ccc6ccccc6c45)cc3
573826	CHEMBL567865		0	305.33	1.24	83.91	5	1	0	6	N			1.14	1.14	1	22	.63	6	1	0	305.1263	NEUTRAL	C16H19NO5	C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCc2ccccc2)C1=O
573840	CHEMBL565287		0	319.35	1.7	83.91	5	1	0	7	N			1.68	1.68	1	23	.61	6	1	0	319.142	NEUTRAL	C17H21NO5	C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCCc2ccccc2)C1=O
573880	CHEMBL565482		0	255.27	.28	83.91	5	1	0	6	N			.32	.32	0	18	.42	6	1	0	255.1107	NEUTRAL	C12H17NO5	C[C@@H](O)[C@@H]1[C@@H](OC(=O)C)N(C(=O)CCC=C)C1=O
573881	CHEMBL565483		0	437.48	3.78	89.97	6	0	0	11	N			3.95	3.95	2	32	.39	7	0	0	437.1838	NEUTRAL	C25H27NO6	C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCc3ccccc3)C2=O
573920	CHEMBL568274		0	451.51	4.23	89.97	6	0	0	12	N			4.29	4.29	2	33	.35	7	0	0	451.1995	NEUTRAL	C26H29NO6	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCc3ccccc3)C2=O
575135	CHEMBL570347		0	393.48	4.19	63.68	4	0	0	10	N			4.45	4.45	2	29	.45	5	0	0	393.194	NEUTRAL	C24H27NO4	C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O
575145	CHEMBL584965		0	499.55	4.84	89.97	6	0	0	11	N			5.36	5.36	3	37	.28	7	0	0	499.1995	NEUTRAL	C30H29NO6	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3[C@@H](OC(=O)C)N(C(=O)CCc4ccccc4)C3=O
575155	CHEMBL570127		0	391.46	3.83	63.68	4	0	0	9	N			4.5	4.5	2	29	.37	5	0	0	391.1784	NEUTRAL	C24H25NO4	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCC=C)C3=O
575160	CHEMBL571503		0	451.51	4.23	89.97	6	0	0	12	N			4.49	4.49	2	33	.35	7	0	0	451.1995	NEUTRAL	C26H29NO6	C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCCc3ccccc3)C2=O
575161	CHEMBL571504		0	465.54	4.69	89.97	6	0	0	13	N			4.83	4.83	2	34	.32	7	0	0	465.2151	NEUTRAL	C27H31NO6	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2[C@@H](OC(=O)C)N(C(=O)CCCc3ccccc3)C2=O
575162	CHEMBL576713		0	279.33	1.8	63.68	4	0	0	9	N			2.04	2.04	0	20	.37	5	0	0	279.1471	NEUTRAL	C15H21NO4	C[C@@H](OC(=O)CCC=C)[C@@H]1CN(C(=O)CCC=C)C1=O
575163	CHEMBL571724		0	293.36	2.26	63.68	4	0	0	10	N			2.56	2.56	0	21	.27	5	0	0	293.1627	NEUTRAL	C16H23NO4	C[C@@H](OC(=O)CCCC=C)[C@@H]1CN(C(=O)CCC=C)C1=O
575174	CHEMBL565669		0	513.58	5.29	89.97	6	0	2	12	N			5.9	5.9	3	38	.24	7	0	1	513.2151	NEUTRAL	C31H31NO6	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3[C@@H](OC(=O)C)N(C(=O)CCCc4ccccc4)C3=O
575175	CHEMBL565670		0	407.5	4.65	63.68	4	0	0	11	N			4.78	4.78	2	30	.4	5	0	0	407.2097	NEUTRAL	C25H29NO4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O
575176	CHEMBL570331		0	357.44	3.68	63.68	4	0	0	11	N			3.93	3.93	1	26	.26	5	0	0	357.194	NEUTRAL	C21H27NO4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCC=C)C2=O
575188	CHEMBL585920		0	405.49	4.29	63.68	4	0	0	10	N			5.01	5.01	2	30	.26	5	0	0	405.194	NEUTRAL	C25H27NO4	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCC=C)C3=O
575189	CHEMBL570342		0	309.36	2.65	55.4	3	1	0	6	N			2.66	2.66	2	23	.66	4	1	0	309.1365	NEUTRAL	C19H19NO3	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CNC3=O
575199	CHEMBL570578		0	247.29	1.2	57.61	3	1	0	4	N			1.04	1.04	1	18	.81	4	1	0	247.1208	NEUTRAL	C14H17NO3	C[C@@H](O)[C@@H]1CN(C(=O)CCc2ccccc2)C1=O
575200	CHEMBL576698		0	261.32	1.66	57.61	3	1	0	5	N			1.57	1.57	1	19	.82	4	1	0	261.1365	NEUTRAL	C15H19NO3	C[C@H](O)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
575201	CHEMBL570579		0	421.53	5.11	63.68	4	0	1	12	N			5.5	5.5	2	31	.27	5	0	1	421.2253	NEUTRAL	C26H31NO4	C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]2CN(C(=O)CCCc3ccccc3)C2=O
575215	CHEMBL568731		0	275.34	2.12	57.61	3	1	0	6	N			2.1	2.1	1	20	.64	4	1	0	275.1521	NEUTRAL	C16H21NO3	C[C@@H](O)[C@@H]1CN(C(=O)CCCCc2ccccc2)C1=O
575220	CHEMBL571726		0	197.23	.24	57.61	3	1	0	4	N			.22	.22	0	14	.52	4	1	0	197.1052	NEUTRAL	C10H15NO3	C[C@@H](O)[C@@H]1CN(C(=O)CCC=C)C1=O
575221	CHEMBL571690		0	211.26	.69	57.61	3	1	0	5	N			.73	.73	0	15	.41	4	1	0	211.1208	NEUTRAL	C11H17NO3	C[C@@H](O)[C@@H]1CN(C(=O)CCCC=C)C1=O
575222	CHEMBL571727		0	455.54	5.26	63.68	4	0	1	10	N			5.86	5.86	3	34	.31	5	0	1	455.2097	NEUTRAL	C29H29NO4	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCc4ccccc4)C3=O
575231	CHEMBL583407		0	379.45	3.74	63.68	4	0	0	9	N			3.91	3.91	2	28	.49	5	0	0	379.1784	NEUTRAL	C23H25NO4	C[C@@H](OC(=O)CCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O
575249	CHEMBL569404		0	393.48	4.19	63.68	4	0	0	10	N			4.24	4.24	2	29	.45	5	0	0	393.194	NEUTRAL	C24H27NO4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O
575250	CHEMBL569405		0	407.5	4.65	63.68	4	0	0	11	N			4.96	4.96	2	30	.31	5	0	0	407.2097	NEUTRAL	C25H29NO4	C[C@@H](OC(=O)CCCCc1ccccc1)[C@@H]2CN(C(=O)CCc3ccccc3)C2=O
575260	CHEMBL569642		0	441.52	4.8	63.68	4	0	0	9	N			5.32	5.32	3	33	.35	5	0	0	441.194	NEUTRAL	C28H27NO4	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCc4ccccc4)C3=O
575261	CHEMBL569878		0	421.53	5.11	63.68	4	0	1	12	N			5.31	5.31	2	31	.27	5	0	1	421.2253	NEUTRAL	C26H31NO4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCCCc3ccccc3)C2=O
575262	CHEMBL569879		0	469.57	5.71	63.68	4	0	1	11	N			6.38	6.38	3	35	.21	5	0	1	469.2253	NEUTRAL	C30H31NO4	C[C@@H](OC(=O)Cc1ccc(cc1)c2ccccc2)[C@@H]3CN(C(=O)CCCCc4ccccc4)C3=O
599833	CHEMBL607575	Ro-481256	0	318.35	-2.34	127.43	6	3	0	2	N	-.43	10.19	-2.04	-4.54	0	21	.39	9	3	0	318.0998	ZWITTERION	C11H18N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCNCC3
599834	CHEMBL598776	MK-8712	0	332.38	-1.76	127.43	6	3	0	2	N	-.42	10.92	-1.59	-4.1	0	22	.41	9	3	0	332.1154	ZWITTERION	C12H20N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCNCC3
599893	CHEMBL598365		0	332.38	-1.76	127.43	6	3	0	2	N	-.42	10.92	-1.59	-4.1	0	22	.41	9	3	0	332.1154	ZWITTERION	C12H20N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@@H]3CCCNCC3
599894	CHEMBL598570		0	332.38	-1.37	127.43	6	3	0	2	N	-.44	10.81	-1.56	-4.06	0	22	.42	9	3	0	332.1154	ZWITTERION	C12H20N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCCNC3
599895	CHEMBL598571		0	333.36	-2.86	139.46	7	4	0	2	N	-.47	10.58	-3.08	-5.59	0	22	.32	10	4	0	333.1107	ZWITTERION	C11H19N5O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CNCCNC3
599896	CHEMBL589754		0	334.35	-2.6	136.66	7	3	0	2	N	-.45	9.57	-2.93	-5.44	0	22	.37	10	3	0	334.0947	ZWITTERION	C11H18N4O6S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@@H]3CNCCOC3
599897	CHEMBL609910		0	334.35	-2.6	136.66	7	3	0	2	N	-.45	9.57	-2.93	-5.44	0	22	.37	10	3	0	334.0947	ZWITTERION	C11H18N4O6S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CNCCOC3
599898	CHEMBL592718		0	346.36	-1.8	144.5	6	3	0	2	N	11.78	.28	-2.72	-6.22	0	23	.4	10	3	0	346.0947	NEUTRAL	C12H18N4O6S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]3CCCCNC3=O
599979	CHEMBL590627		0	331.39	.4	115.4	5	2	0	2	N	-.99		.65	-2.85	0	22	.43	8	2	0	331.1202	ACID	C13H21N3O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCCC3
599980	CHEMBL600251		0	346.4	-1.18	127.43	6	3	0	2	N	-.42	11.09	-1.15	-3.65	0	23	.43	9	3	0	346.1311	ZWITTERION	C13H22N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCNCCC3
599981	CHEMBL590145		0	346.4	-1.3	127.43	6	3	0	2	N	-.42	11.06	-1.18	-3.68	0	23	.42	9	3	0	346.1311	ZWITTERION	C13H22N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCNCC3
599982	CHEMBL604782		0	360.43	-.72	127.43	6	3	0	2	N	-.99	11.14	-.73	-3.23	0	24	.44	9	3	0	360.1467	ZWITTERION	C14H24N4O5S	OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)NC3CCCCNCCC3
608358	CHEMBL609694		0	613.6	1.48	234.48	12	4	2	14	N	2.68	.23	1.74	-1.97	2	43	.1	15	4	1	613.1479	ACID	C27H27N5O10S	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)[C@@H](Cc3ccccc3)NNC(=O)OCc4ccccc4[N+](=O)[O-])C2=O)C(=O)O
609630	CHEMBL607279		0	354.34	-1.34	158.49	6	3	0	3	N	-.94		-1.69	-5.19	1	24	.45	10	4	0	354.0634	ACID	C13H14N4O6S	NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)cc1
609631	CHEMBL607280		0	292.31	-.34	112.6	6	1	0	3	N	-.46		-.35	-3.85	0	19	.56	8	1	0	292.0729	ACID	C10H16N2O6S	CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
611128	CHEMBL1076051		0	267.32	2.4	40.54	2	1	0	4	N			2.51	2.51	2	20	.86	3	1	0	267.1259	NEUTRAL	C17H17NO2	OCC[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3
611129	CHEMBL1076052		0	620.65	5.17	150.4	9	4	2	9	N	13.5	7.29	6.68	6.45	5	46	.13	11	4	2	620.2271	NEUTRAL	C35H32N4O7	Oc1cc(O)c2C[C@H](OCc3cn(CC[C@H]4[C@H](N(C4=O)c5ccccc5)c6ccccc6)nn3)[C@H](Oc2c1)c7ccc(O)c(O)c7
611130	CHEMBL1076053		0	620.65	5.17	150.4	9	4	2	9	N	9.54	.61	4.13	4.12	5	46	.13	11	4	2	620.2271	NEUTRAL	C35H32N4O7	Oc1cc(O)c2C[C@@H](OCc3cn(CC[C@H]4[C@H](N(C4=O)c5ccccc5)c6ccccc6)nn3)[C@H](Oc2c1)c7ccc(O)c(O)c7
611131	CHEMBL1076054		0	650.68	5.15	159.63	10	4	2	10	N	9.54	.61	4.27	4.26	5	48	.12	12	4	2	650.2377	NEUTRAL	C36H34N4O8	COc1ccc(cc1)[C@@H]2[C@H](CCn3cc(CO[C@H]4Cc5c(O)cc(O)cc5O[C@@H]4c6ccc(O)c(O)c6)nn3)C(=O)N2c7ccccc7
611132	CHEMBL1076055		0	650.68	5.15	159.63	10	4	2	10	N	9.54	.61	4.27	4.26	5	48	.12	12	4	2	650.2377	NEUTRAL	C36H34N4O8	COc1ccc(cc1)[C@@H]2[C@H](CCn3cc(CO[C@@H]4Cc5c(O)cc(O)cc5O[C@@H]4c6ccc(O)c(O)c6)nn3)C(=O)N2c7ccccc7
611133	CHEMBL1080539		0	297.35	2.38	49.77	3	1	0	5	N			2.65	2.65	2	22	.86	4	1	0	297.1365	NEUTRAL	C18H19NO3	COc1ccc(cc1)[C@@H]2[C@H](CCO)C(=O)N2c3ccccc3
611134	CHEMBL1081202		0	292.34	3.7	70.06	3	0	0	5	N			3.56	3.56	2	22	.37	5	0	0	292.1324	NEUTRAL	C17H16N4O	[N-]=[N+]=NCC[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3
611243	CHEMBL1076121		0	322.36	3.68	79.29	4	0	0	6	N			3.69	3.69	2	24	.35	6	0	0	322.143	NEUTRAL	C18H18N4O2	COc1ccc(cc1)[C@@H]2[C@H](CCN=[N+]=[N-])C(=O)N2c3ccccc3
614737	CHEMBL1086400		0	431.48	5.15	46.61	3	0	1	4	N			6.9	6.9	5	33	.23	4	0	1	431.1521	NEUTRAL	C29H21NO3	CC(=O)O[C@@H]1[C@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6
614793	CHEMBL1086159		0	431.48	5.15	46.61	3	0	1	4	N			6.9	6.9	5	33	.23	4	0	1	431.1521	NEUTRAL	C29H21NO3	CC(=O)O[C@H]1[C@@H](N(C1=O)c2cc3c4ccccc4ccc3c5ccccc25)c6ccccc6
616880	CHEMBL1079004		0	344.49	2.27	49.41	2	1	0	1	N			2.07	2.07	0	25	.74	4	1	0	344.2464	NEUTRAL	C21H32N2O2	C[C@]12CCC(=O)N[C@@H]1CC[C@H]3[C@@H]4CC[C@H](N5CCC5=O)[C@@]4(C)CC[C@H]23
624269	CHEMBL1095283	Carfecillin | Carfecillin Sodium | Carbenicillin Phenyl | BRL-3475 | Carbenicillin Phenyl Sodium	0	454.5	2.53	138.31	7	2	0	7	N	2.44		2.85	-.87	2	32	.28	8	2	0	454.1199	ACID	C23H22N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O
624270	CHEMBL1095284	BL-S640 | Cefatrizine	0	462.5	-2.34	225.13	10	5	0	7	N	2.64	7.17	-1.07	-4.07	2	31	.22	11	6	2	462.078	ACID	C18H18N6O5S2	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc(O)cc4
382945	CHEMBL227162		0	501.72	6.03	111.07	6	1	2	5	N	8.45		5.34	5.31	3	31	.15	8	1	1	499.9887	NEUTRAL	C21H14BrClN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Br)cc3)N=Nc4cccc(c4)[N+](=O)[O-]
382946	CHEMBL441720		0	422.82	5.28	111.07	6	1	1	5	N	8.34		5.18	5.13	3	30	.2	8	1	1	422.0782	NEUTRAL	C21H15ClN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccccc3)N=Nc4ccc(cc4)[N+](=O)[O-]
382947	CHEMBL387523		0	440.81	5.48	111.07	6	1	1	5	N	8.34		5.29	5.24	3	31	.19	8	1	1	440.0688	NEUTRAL	C21H14ClFN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(F)cc3)N=Nc4ccc(cc4)[N+](=O)[O-]
382953	CHEMBL227176		0	457.27	5.94	111.07	6	1	1	5	N	8.34		5.23	5.19	3	31	.17	8	1	1	456.0392	NEUTRAL	C21H14Cl2N4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Cl)cc3)N=Nc4ccc(cc4)[N+](=O)[O-]
382957	CHEMBL388963		0	501.72	6.03	111.07	6	1	2	5	N	8.34		5.64	5.59	3	31	.15	8	1	1	499.9887	NEUTRAL	C21H14BrClN4O4	Oc1ccc(cc1[C@@H]2[C@H](Cl)C(=O)N2c3ccc(Br)cc3)N=Nc4ccc(cc4)[N+](=O)[O-]
385440	CHEMBL228367		0	409.43	3.93	60.77	3	2	0	6	N	9.72		6.2	6.2	3	30	.61	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@@H](CCN1[C@@H]([C@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
385441	CHEMBL228421		0	409.43	3.93	60.77	3	2	0	6	N	9.72		6.2	6.2	3	30	.61	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@H](CCN1[C@@H]([C@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
385442	CHEMBL375014		0	409.43	3.93	60.77	3	2	0	6	N	9.72		6.2	6.2	3	30	.61	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@@H](CCN1[C@H]([C@@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
385443	CHEMBL228422		0	409.43	3.93	60.77	3	2	0	6	N	9.72		6.2	6.2	3	30	.61	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	O[C@H](CCN1[C@H]([C@@H](C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
386581	CHEMBL242468		0	476.57	-4.86	191.3	10	4	0	9	N	4.27	7.42	-.96	-3.7	0	31	.14	11	4	1	476.1399	ACID	C18H28N4O7S2	CO\N=C(/CNS(=O)(=O)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386587	CHEMBL389975		0	490.59	-4.51	191.3	10	4	0	10	N	4.27	7.46	-.45	-3.17	0	32	.13	11	4	1	490.1556	ACID	C19H30N4O7S2	CCS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386595	CHEMBL388019		0	491.58	-5.47	203.33	10	5	0	10	N	4.27	7.56	-.97	-3.63	0	32	.11	12	5	1	491.1508	ACID	C18H29N5O7S2	CNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386600	CHEMBL244411		0	505.61	-5.12	203.33	10	5	1	11	N	4.27	7.54	-.47	-3.11	0	33	.1	12	5	1	505.1665	ACID	C19H31N5O7S2	CCNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386604	CHEMBL387616		0	505.61	-5.27	194.55	10	4	1	10	N	4.27	7.54	-.06	-2.7	0	33	.13	12	4	1	505.1665	ACID	C19H31N5O7S2	CO\N=C(/CNS(=O)(=O)N(C)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386607	CHEMBL438105		0	519.64	-4.6	203.33	10	5	1	12	N	4.27	7.52	.04	-2.64	0	34	.1	12	5	1	519.1821	ACID	C20H33N5O7S2	CCCNS(=O)(=O)NC\C(=N/OC)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386612	CHEMBL437922		0	440.51	-4.65	165.86	9	4	0	8	N	4.27	7.49	-.98	-3.63	0	30	.17	10	4	0	440.173	ACID	C19H28N4O6S	CO\N=C(/CNC(=O)C)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386614	CHEMBL245056		0	398.48	-4.67	162.78	9	4	0	7	N	4.27	7.69	-.83	-3.45	0	27	.19	9	5	0	398.1624	ACID	C17H26N4O5S	CO\N=C(/CN)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
386617	CHEMBL243739		0	441.5	-4.86	191.88	9	5	0	8	N	4.27	7.63	-.7	-3.32	0	30	.14	11	6	2	441.1682	ACID	C18H27N5O6S	CO\N=C(/CNC(=O)N)\[C@@H]1C[C@@H](CN1)SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
390144	CHEMBL397431		0	460.57	-4.9	164.17	8	3	0	6	N	4.27	9.13	-1.7	-4.2	0	30	.33	10	3	0	460.145	ZWITTERION	C18H28N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCN(C)S4(=O)=O)C3
390146	CHEMBL244119		0	474.59	-4.55	164.17	8	3	0	7	N	4.27	9.13	-1.19	-3.69	0	31	.31	10	3	0	474.1607	ZWITTERION	C19H30N4O6S2	CCN1CCN(C[C@@H]2C[C@@H](CN2)SC3=C(N4C([C@H]3C)C([C@@H](C)O)C4=O)C(=O)O)S1(=O)=O
390150	CHEMBL397672		0	474.59	-4.53	172.95	8	4	0	6	N	4.27	9.13	-1.08	-3.58	0	31	.28	10	4	0	474.1607	ZWITTERION	C19H30N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CC(C)(C)NS4(=O)=O)C3
390152	CHEMBL244310		0	446.54	-5.11	172.95	8	4	0	6	N	4.27	9.13	-1.99	-4.5	0	29	.29	10	4	0	446.1294	ZWITTERION	C17H26N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCNS4(=O)=O)C3
390153	CHEMBL395991		0	536.66	-3.32	164.17	8	3	1	8	N	4.27	9.13	0	-2.51	1	36	.29	10	3	0	536.1763	ZWITTERION	C24H32N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCN(Cc5ccccc5)S4(=O)=O)C3
390154	CHEMBL244497		0	447.53	-4.65	170.16	9	3	0	6	N	4.27	9.03	-2.78	-5.28	0	29	.34	10	3	0	447.1134	ZWITTERION	C17H25N3O7S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCOS4(=O)=O)C3
390155	CHEMBL244498		0	460.57	-5.05	172.95	8	4	0	6	N	4.27	9.13	-1.67	-4.17	0	30	.29	10	4	0	460.145	ZWITTERION	C18H28N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCCNS4(=O)=O)C3
390156	CHEMBL244499		0	474.59	-4.84	164.17	8	3	0	6	N	4.27	9.13	-1.37	-3.88	0	31	.32	10	3	0	474.1607	ZWITTERION	C19H30N4O6S2	C[C@@H](O)C1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN4CCCN(C)S4(=O)=O)C3
390883	CHEMBL396270	LY-307174	0	568.62	4.07	94.61	7	0	1	10	N			5.81	5.81	3	42	.27	9	0	0	568.221	NEUTRAL	C33H32N2O7	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)OCc6ccccc6
390885	CHEMBL396271		0	552.57	3.28	102.44	7	0	1	9	N			4.54	4.54	3	41	.23	9	0	0	552.1897	NEUTRAL	C32H28N2O7	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4C(=O)c5ccccc5C4=O)C2=O)C(=O)OCc6ccccc6
390888	CHEMBL241866		0	464.51	1.8	94.17	6	1	0	9	N			3.4	3.4	2	34	.45	8	1	0	464.1947	NEUTRAL	C26H28N2O6	CC(=O)NC1[C@@H](\C=C\c2ccccc2)N(C(C(=O)OCc3ccccc3)C4(C)OCCO4)C1=O
390890	CHEMBL242082		0	541.59	3.37	106.2	6	2	1	10	N	10.42	.3	4.87	4.87	3	40	.3	9	2	0	541.2213	NEUTRAL	C31H31N3O6	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)C(NC(=O)Nc4ccccc4)C2=O)C(=O)OCc5ccccc5
390892	CHEMBL387815		0	422.47	1.77	91.09	6	1	0	8	N		7.18	4.05	3.84	2	31	.52	7	2	0	422.1842	NEUTRAL	C24H26N2O5	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)C(N)C2=O)C(=O)OCc4ccccc4
390895	CHEMBL242304		0	492.52	3.28	110.29	7	0	0	10	N	11.02		5.15	5.15	2	36	.22	9	0	0	492.1897	NEUTRAL	C27H28N2O7	CC(C)(C)C(=O)C(N1[C@H](C=O)[C@H](N2[C@H](COC2=O)c3ccccc3)C1=O)C(=O)OCc4ccccc4
390896	CHEMBL389581		0	556.61	5.12	106.36	6	0	2	11	N	11.26		7.23	7.23	3	41	.18	9	0	1	556.221	NEUTRAL	C32H32N2O7	CC(C)(C)C(=O)C(N1[C@H](\C=C\c2occc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5
390897	CHEMBL389362		0	568.66	6.03	93.22	6	0	2	12	N	11.6		7.57	7.57	3	42	.15	8	0	1	568.2573	NEUTRAL	C34H36N2O6	CC(C)(C)C(=O)C(N1[C@H](CCc2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5
390899	CHEMBL389363		0	566.64	5.72	93.22	6	0	2	11	N	11.45		7.56	7.56	3	42	.17	8	0	1	566.2417	NEUTRAL	C34H34N2O6	CC(C)(C)C(=O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5
390900	CHEMBL245086		0	586.63	5.85	93.22	6	0	2	11	N	10.37		7.68	7.68	4	44	.1	8	0	1	586.2104	NEUTRAL	C36H30N2O6	O=C(OCc1ccccc1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)c6ccccc6
390901	CHEMBL242516		0	482.53	4.24	76.15	5	0	0	9	N			5.13	5.13	3	36	.34	7	0	0	482.1842	NEUTRAL	C29H26N2O5	O=C(CN1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)OCc5ccccc5
390902	CHEMBL397187		0	568.66	5.33	96.38	6	1	2	11	N	13.92		7.23	7.23	3	42	.25	8	1	1	568.2573	NEUTRAL	C34H36N2O6	CC(C)(C)C(O)C(N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5
390903	CHEMBL242517		0	538.63	5.96	76.15	5	0	2	11	N			6.85	6.85	3	40	.22	7	0	1	538.2468	NEUTRAL	C33H34N2O5	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)OCc5ccccc5
390905	CHEMBL242733		0																					C31H38N2O7Si	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)OCC[Si](C)(C)C
390906	CHEMBL390224		0	478.49	2.27	105.61	7	1	0	7	N	3.55		4.48	.99	2	35	.61	9	1	0	478.174	ACID	C26H26N2O7	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)O
390907	CHEMBL397188		0	567.63	3.43	97.41	6	1	1	9	N			3.7	3.7	3	42	.4	9	1	0	567.2369	NEUTRAL	C33H33N3O6	CC1(OCCO1)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6ccccc6
390908	CHEMBL388253		0	626.83	5.93	73.39	5	0	2	11	N		9.53	6.56	4.45	2	46	.29	8	0	1	626.3832	BASE	C38H50N4O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CCN6CCCCC6)CC5
390909	CHEMBL397189		0	598.77	4.96	73.39	5	0	1	9	N		9.24	6.76	5.26	2	44	.38	8	0	0	598.3519	BASE	C36H46N4O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CC5)N6CCCCC6
390910	CHEMBL413711		0	537.65	5.31	78.95	4	1	2	10	N			4.42	4.42	3	40	.36	7	1	1	537.2628	NEUTRAL	C33H35N3O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccccc5
390911	CHEMBL389091		0	572.09	5.98	78.95	4	1	2	10	N			4.8	4.8	3	41	.3	7	1	1	571.2238	NEUTRAL	C33H34ClN3O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccccc5Cl
390912	CHEMBL242534		0	572.09	5.98	78.95	4	1	2	10	N			4.28	4.28	3	41	.3	7	1	1	571.2238	NEUTRAL	C33H34ClN3O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5cccc(Cl)c5
390913	CHEMBL244865		0	605.65	6.25	78.95	4	1	2	11	N			5.26	5.26	3	44	.26	7	1	1	605.2501	NEUTRAL	C34H34F3N3O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5cccc(c5)C(F)(F)F
390914	CHEMBL429281		0	572.09	5.98	78.95	4	1	2	10	N			5.01	5.01	3	41	.3	7	1	1	571.2238	NEUTRAL	C33H34ClN3O4	CC(C)C[C@H](N1[C@H](\C=C\c2ccccc2)[C@H](N3[C@H](COC3=O)c4ccccc4)C1=O)C(=O)NCc5ccc(Cl)cc5
390915	CHEMBL241859		0	654.84	5.69	90.47	6	0	2	11	N		9.53	7.14	5.04	2	48	.23	9	0	1	654.3781	BASE	C39H50N4O5	CC(C)(C)C(=O)[C@H](N1C(\C=C\c2ccccc2)[C@H](N3[C@@H](COC3=O)c4ccccc4)C1=O)C(=O)N5CCC(CCN6CCCCC6)CC5
390986	CHEMBL241826		0	771.87	6.15	102.49	6	1	2	13	N	9.63	9.53	6.17	4.06	3	56	.17	10	1	1	771.3608	BASE	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCC(CCN7CCCCC7)CC6)c1
390987	CHEMBL439398		0	743.81	5.18	102.49	6	1	2	11	N		10.07	6.37	4.82	3	54	.22	10	1	1	743.3295	BASE	C41H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCC(CC6)N7CCCCC7)c1
390989	CHEMBL389139		0	766.83	4.98	122.04	6	2	1	12	N	8.09	5.91			4	56	.12	10	3	0	766.3216	NEUTRAL	C43H43F3N5O5	NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C(N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F
390991	CHEMBL396756		0	703.75	4.84	102.49	6	1	1	11	N	9.67	7.63	5.16	5.01	3	51	.23	10	1	0	703.2982	NEUTRAL	C38H40F3N5O5	CC(C)N1CCN(CC1)C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
390992	CHEMBL396757		0	743.81	5.97	102.49	6	1	2	11	N	9.67	7.38	6.27	6.21	3	54	.19	10	1	1	743.3295	NEUTRAL	C41H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCN(CC6)C7CCCCC7)c1
390993	CHEMBL396758		0	703.75	4.33	125.27	6	2	1	12	N	9.28	10.56	5.04	2.09	3	51	.21	10	3	0	703.2982	BASE	C38H40F3N5O5	NCCC1CCCCN1C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
390994	CHEMBL394829		0	780.85	5.02	122.04	6	2	2	13	N	13.59	6.06			4	57	.15	10	3	1	780.3373	NEUTRAL	C44H45F3N5O5	NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F
390995	CHEMBL394830		0	757.84	5.22	102.5	6	1	2	12	N	13.96	7.52	5.83	5.75	3	55	.26	10	1	1	757.3451	NEUTRAL	C42H46F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
390996	CHEMBL388258		0	766.83	4.95	122.04	6	2	1	13	N	13.59	4.01			4	56	.15	10	3	0	766.3216	NEUTRAL	C43H43F3N5O5	N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F
390997	CHEMBL245072		0	779.85	5.79	102.5	6	1	2	13	N	13.8	7.52	5.66	5.58	4	57	.17	10	1	1	779.3295	NEUTRAL	C44H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCCN(Cc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
390998	CHEMBL388259		0	785.89	6.18	102.5	6	1	2	14	N		7.52	5.34	5.26	3	57	.2	10	1	1	785.3764	NEUTRAL	C44H50F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
390999	CHEMBL389828		0	744.8	3.92	105.74	7	1	1	12	N	13.18	9.58	8.17	5.73	3	54	.28	11	1	1	744.3247	BASE	C40H43F3N6O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)N3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391000	CHEMBL244227		0	757.84	6	102.5	6	1	2	12	N	12.84		4.27	4.27	3	55	.23	10	1	1	757.3451	NEUTRAL	C42H46F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391001	CHEMBL390686		0	743.81	5.55	102.5	6	1	2	12	N		9.04	-.27	-1.99	3	54	.25	10	1	1	743.3295	BASE	C41H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CC2)C3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391004	CHEMBL390687		0	772.85	4.75	105.74	7	1	1	14	N	9.71		4.04	4.03	3	56	.24	11	1	1	772.356	NEUTRAL	C42H47F3N6O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CC(=O)N2CCN(CCN3CCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391005	CHEMBL388701		0	779.85	6.05	102.5	6	1	2	14	N	2.88	5.17	4.46	1.47	4	57	.16	10	1	1	779.3295	ACID	C44H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)C[C@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)N6CCN(CCc7ccccc7)CC6)c1
391007	CHEMBL388920		0	677.71	4.12	111.29	6	2	1	14	N	-1.29	1.6	1.93	-1.23	3	49	.25	10	2	0	677.2825	ACID	C36H38F3N5O5	CN(C)CCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O
391009	CHEMBL244228		0	691.74	4.18	111.29	6	2	1	15	N		9.4	3.82	2.08	3	50	.18	10	2	0	691.2982	BASE	C37H40F3N5O5	CN(C)CCCNC(=O)[C@H](CC(=O)NCc1cccc(c1)C(F)(F)F)N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O
391011	CHEMBL389359		0	757.84	5.22	102.5	6	1	2	12	N		.28	2.8	2.8	3	55	.26	10	1	1	757.3451	NEUTRAL	C42H46F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391012	CHEMBL409370		0	771.87	5.79	102.5	6	1	2	13	N	12.54		2.19	2.19	3	56	.22	10	1	1	771.3608	NEUTRAL	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391014	CHEMBL389360		0	780.85	5.02	122.04	6	2	2	13	N		5.89	4.14	4.13	4	57	.15	10	3	1	780.3373	NEUTRAL	C44H45F3N5O5	NC1CC[N+](Cc2ccccc2)(CC1)C(=O)C[C@@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F
391015	CHEMBL409561		0	785.89	6.18	102.5	6	1	2	14	N	9.85	10.21	4.83	-.21	3	57	.2	10	1	1	785.3764	BASE	C44H50F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391017	CHEMBL409562		0	744.8	3.92	105.74	7	1	1	12	N	9.85	10.21	4.96	-.08	3	54	.28	11	1	1	744.3247	BASE	C40H43F3N6O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CC(=O)N2CCN(CC2)N3CCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391019	CHEMBL389361		0	766.83	4.95	122.04	6	2	1	13	N	13.59	4.01			4	56	.15	10	3	0	766.3216	NEUTRAL	C43H43F3N5O5	N[C@H]1CC[N+](Cc2ccccc2)(C1)C(=O)C[C@@H](N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)C(=O)NCc7cccc(c7)C(F)(F)F
391021	CHEMBL411757		0	771.87	6.33	102.49	6	1	2	13	N	4.42	7.65	4.12	1.52	3	56	.2	10	1	1	771.3608	ACID	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391023	CHEMBL396954		0	785.89	6.66	102.49	6	1	2	14	N		7.2	5.85	5.78	3	57	.18	10	1	1	785.3764	NEUTRAL	C44H50F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391025	CHEMBL427810		0	793.87	6.37	102.49	6	1	2	15	N	13.47	8.8	3	.82	4	58	.14	10	1	1	793.3451	BASE	C45H46F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391027	CHEMBL411629		0	771.87	5.54	102.49	6	1	2	13	N	9.85	10.21	5.49	-.01	3	56	.23	10	1	1	771.3608	BASE	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391034	CHEMBL396955		0	731.8	5.34	102.49	6	1	2	14	N	9.85	10.21	3.71	-1.07	3	53	.23	10	1	1	731.3295	BASE	C40H44F3N5O5	CCCN1CCN(CC1)C(=O)CC[C@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
391036	CHEMBL439462		0	785.89	6.12	102.49	6	1	2	14	N		9.63	5.11	2.86	3	57	.2	10	1	1	785.3764	BASE	C44H50F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391038	CHEMBL427816		0	731.8	5.36	111.29	6	2	2	15	N	9.86	10.21	4.32	-1.25	3	53	.2	10	2	1	731.3295	BASE	C40H44F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)NCCN2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c1
391040	CHEMBL411960		0	799.92	6.5	102.49	6	1	2	15	N	9.86	10.21	5.56	-.01	3	58	.18	10	1	1	799.3921	BASE	C45H52F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@H](CCC(=O)N2CCC(CCN3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391042	CHEMBL397179		0	789.86	6.53	102.49	6	1	2	13	N	9.85	10.21	5.12	.12	3	57	.16	10	1	1	789.3513	BASE	C43H47F4N5O5	Fc1c(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cccc1C(F)(F)F
391043	CHEMBL411179		0	772.76	6.71	102.49	6	1	2	12	N	12.52	.16	3.45	3.45	3	54	.21	10	1	1	771.2954	NEUTRAL	C42H47Cl2N5O5	Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1Cl
391045	CHEMBL397185		0	789.86	6.53	102.49	6	1	2	13	N	9.25	7.8	-.74	-.96	3	57	.16	10	1	1	789.3513	NEUTRAL	C43H47F4N5O5	Fc1ccc(cc1CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)C(F)(F)F
391046	CHEMBL394866		0	789.86	6.53	102.49	6	1	2	13	N		8.23	5.25	4.81	3	57	.16	10	1	1	789.3513	NEUTRAL	C43H47F4N5O5	Fc1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc(c1)C(F)(F)F
391047	CHEMBL446720		0	738.31	6.05	102.49	6	1	2	12	N		7.52	4.36	4.28	3	53	.23	10	1	1	737.3344	NEUTRAL	C42H48ClN5O5	Clc1cccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391048	CHEMBL438319		0	739.85	5.79	102.49	6	1	2	12	N	13.32	13.52	1.98	-.09	3	54	.24	10	1	1	739.3545	BASE	C42H47F2N5O5	Fc1cc(F)cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391049	CHEMBL394867		0	771.87	6.33	102.49	6	1	2	13	N	9.86	10.21	4.17	-1.06	3	56	.2	10	1	1	771.3608	BASE	C43H48F3N5O5	FC(F)(F)c1ccccc1CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O
391050	CHEMBL245115		0	839.86	7.27	102.49	6	1	2	14	N	3.93	10.69	7.53	5.03	3	60	.14	10	1	1	839.3481	ZWITTERION	C44H47F6N5O5	FC(F)(F)c1cc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc(c1)C(F)(F)F
391051	CHEMBL394868		0	789.86	6.53	102.49	6	1	2	13	N	3.57		6.41	2.75	3	57	.16	10	1	1	789.3513	ACID	C43H47F4N5O5	Fc1ccc(CNC(=O)[C@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cc1C(F)(F)F
391052	CHEMBL241305		0	771.87	6.33	102.5	6	1	2	13	N	3.92		7.4	3.87	3	56	.2	10	1	1	771.3608	ACID	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC2)C3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391053	CHEMBL397186		0	745.83	5.8	102.5	6	1	2	15	N	9.85	10.21	6.88	1.27	3	54	.2	10	1	1	745.3451	BASE	C41H46F3N5O5	CCCCN1CCN(CC1)C(=O)CC[C@@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
391054	CHEMBL244389		0	731.8	5.19	102.5	6	1	2	13	N	10.92		9.53	9.53	3	53	.24	10	1	1	731.3295	NEUTRAL	C40H44F3N5O5	CC(C)N1CCN(CC1)C(=O)CC[C@@H](N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
391055	CHEMBL242728		0	793.87	6.37	102.5	6	1	2	15	N		7.15	5.33	5.26	4	58	.14	10	1	1	793.3451	NEUTRAL	C45H46F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CCc3ccccc3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391056	CHEMBL242939		0	785.89	6.66	102.5	6	1	2	14	N	2.37	9.63	-.28	-3.78	3	57	.18	10	1	1	785.3764	ZWITTERION	C44H50F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCN(CC3CCCCC3)CC2)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391057	CHEMBL395579		0	771.87	5.54	102.49	6	1	2	13	N		9.3	5.44	3.87	3	56	.23	10	1	1	771.3608	BASE	C43H48F3N5O5	FC(F)(F)c1cccc(CNC(=O)[C@@H](CCC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)c1
391059	CHEMBL395817		0	703.87	4.65	102.49	6	1	1	11	N		9.27	3.72	2.18	3	52	.29	10	1	0	703.3734	BASE	C42H49N5O5	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
391060	CHEMBL279328		0	771.87	5.42	93.71	6	0	2	12	N		9.26	7.11	5.58	3	56	.23	10	0	1	771.3608	BASE	C43H48F3N5O5	CN(Cc1cccc(c1)C(F)(F)F)C(=O)[C@@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O
391061	CHEMBL244243		0	771.87	5.59	102.49	6	1	2	12	N	13.9	9.27	4.35	2.81	3	56	.24	10	1	1	771.3608	BASE	C43H48F3N5O5	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7cccc(c7)C(F)(F)F
391068	CHEMBL395778		0	717.78	5.44	102.49	6	1	2	13	N	9.67	7.14	5.83	5.76	3	52	.19	10	1	1	717.3138	NEUTRAL	C39H42F3N5O5	CCCCN1CCN(CC1)C(=O)C(N2[C@H](\C=C\c3ccccc3)[C@H](N4[C@H](COC4=O)c5ccccc5)C2=O)C(=O)NCc6cccc(c6)C(F)(F)F
391084	CHEMBL397025		0	775.83	5.42	102.49	6	1	2	12	N	13.61	9.27	4.5	2.96	3	56	.2	10	1	1	775.3357	BASE	C42H45F4N5O5	Fc1c(CNC(=O)[C@H](CC(=O)N2CCC(CC2)N3CCCCC3)N4[C@H](\C=C\c5ccccc5)[C@H](N6[C@H](COC6=O)c7ccccc7)C4=O)cccc1C(F)(F)F
391085	CHEMBL397026		0	731.92	5.62	102.49	6	1	2	13	N		9.53	3.52	1.41	3	54	.23	10	1	1	731.4047	BASE	C44H53N5O5	C[C@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
391090	CHEMBL430386		0	771.87	5.59	102.49	6	1	2	12	N	13.9	9.27	4.35	2.81	3	56	.24	10	1	1	771.3608	BASE	C43H48F3N5O5	C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7cccc(c7)C(F)(F)F
391096	CHEMBL395755		0	703.87	4.65	102.49	6	1	1	11	N		9.27	3.72	2.18	3	52	.29	10	1	0	703.3734	BASE	C42H49N5O5	C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
391097	CHEMBL241886		0	731.92	5.62	102.49	6	1	2	13	N		9.53	3.52	1.41	3	54	.23	10	1	1	731.4047	BASE	C44H53N5O5	C[C@@H](NC(=O)[C@H](CC(=O)N1CCC(CCN2CCCCC2)CC1)N3[C@H](\C=C\c4ccccc4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
393038	CHEMBL232873		0	293.34	1.94	81.14	5	0	0	6	N			.64	.64	1	20	.26	5	0	0	293.0722	NEUTRAL	C14H15NO4S	COC1C(N(SC)C1=O)c2ccc(OC(=O)C=C)cc2
393039	CHEMBL393227		0	297.76	2.81	71.91	4	0	0	5	N			1.37	1.37	1	19	.36	4	0	0	297.0226	NEUTRAL	C13H12ClNO3S	CSN1C(C(OC(=O)C=C)C1=O)c2ccccc2Cl
393040	CHEMBL414562		0	441.88	2.72	124.51	8	0	0	13	N			1.76	1.76	1	29	.15	8	0	0	441.0649	NEUTRAL	C19H20ClNO7S	CSN1C(C(OC(=O)CCC(=O)OCCOC(=O)C=C)C1=O)c2ccccc2Cl
393041	CHEMBL234337		0	333.36	2.61	98.21	6	0	0	8	N			.59	.59	1	23	.24	6	0	0	333.0671	NEUTRAL	C16H15NO5S	CSN1C(C(OC(=O)C=C)C1=O)c2ccc(OC(=O)C=C)cc2
395512	CHEMBL395232		0	257.74	2.14	54.84	3	0	0	3	Y			1.5	1.5	1	16	.62	3	0	0	257.0277	NEUTRAL	C11H12ClNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2Cl
405374	CHEMBL240794	Benzyl-6-Triazolylpenicillanic Acid	0	358.41	2.05	113.62	6	1	0	4	N	2.41		5.77	2.04	2	25	.84	7	1	0	358.11	ACID	C17H18N4O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(Cc4ccccc4)nn3
405375	CHEMBL240795		0	404.44	1.98	132.08	8	1	0	5	N	2.41		5.78	2.05	2	28	.75	9	1	0	404.1154	ACID	C18H20N4O5S	COc1cccc(OC)c1c2cn(nn2)[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O
405376	CHEMBL393563		0	345.38	.86	126.51	7	1	0	3	N	2.41	2.43	4.88	1.15	2	24	.82	8	1	0	345.0896	ACID	C15H15N5O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccncc4
405377	CHEMBL240796		0	345.38	.86	126.51	7	1	0	3	N	2.41	2.76	5.02	1.29	2	24	.82	8	1	0	345.0896	ACID	C15H15N5O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccnc4
405378	CHEMBL241016		0	345.38	1.29	126.51	7	1	0	3	N	2.41	.49	5.11	1.38	2	24	.83	8	1	0	345.0896	ACID	C15H15N5O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccn4
405379	CHEMBL393564		0	350.42	1.96	141.86	6	1	0	3	N	2.41		6.11	2.39	2	23	.84	7	1	0	350.0507	ACID	C14H14N4O3S2	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccs4
405380	CHEMBL391734	Phenyl-6-Triazolylpenicillanic Acid	0	344.39	2.01	113.62	6	1	0	3	N	2.41		6.31	2.58	2	24	.85	7	1	0	344.0943	ACID	C16H16N4O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccc4
405381	CHEMBL239951		0	374.41	1.39	133.85	7	2	0	4	N	2.41		4.7	.98	2	26	.77	8	2	0	374.1049	ACID	C17H18N4O4S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)C(O)c4ccccc4
405383	CHEMBL239952		0	420.48	3.53	113.62	6	1	0	4	N	2.41		7.72	3.99	3	30	.65	7	1	0	420.1256	ACID	C22H20N4O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccc(cc4)c5ccccc5
405384	CHEMBL391736		0	420.48	3.53	113.62	6	1	0	4	N	2.41		7.84	4.12	3	30	.65	7	1	0	420.1256	ACID	C22H20N4O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4cccc(c4)c5ccccc5
405386	CHEMBL240594		0	410.45	2.7	122.85	7	1	0	4	N	2.39		6.36	2.64	3	29	.66	8	1	0	410.1049	ACID	C20H18N4O4S	COc1ccc2cc(ccc2c1)c3cn(nn3)[C@H]4[C@H]5SC(C)[C@@H](N5C4=O)C(=O)O
405387	CHEMBL240595		0	421.47	2.38	126.51	7	1	0	4	N	2.41	4.84	6.29	2.58	3	30	.64	8	1	0	421.1209	ACID	C21H19N5O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccc(cc4)c5ccncc5
406130	CHEMBL241602		0	657.72	-3.95	274.61	13	4	2	13	N	2.37	10.24	-4.1	-3.53	3	45	.05	16	5	1	657.1788	ZWITTERION	C27H31N9O7S2	CNCCCn1cnc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-]
406132	CHEMBL393080		0	656.73	-2.94	261.71	12	4	2	13	N	2.46	9.76	-2.65	-2.08	3	45	.05	15	5	1	656.1835	ZWITTERION	C28H32N8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-]
406133	CHEMBL391803		0	691.18	-2.48	261.71	12	4	2	13	N	2.46	9.76	-2.19	-1.68	3	46	.05	15	5	1	690.1446	ZWITTERION	C28H31ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406134	CHEMBL238836		0	599.69	-.62	237.31	11	3	2	12	N	2.46	9.76	-2.64	-2.64	3	41	.08	14	4	1	599.1733	ZWITTERION	C25H29N9O5S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCCNC)\c5nsc(N)n5
406138	CHEMBL238618		0	663.12	-3.28	261.72	12	4	2	13	N	2.46	9.76	-2.96	-2.45	3	44	.05	15	5	1	662.1133	ZWITTERION	C26H27ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OCC(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406140	CHEMBL392009		0	677.15	-2.79	261.71	12	4	2	13	N	2.46	9.76	-2.6	-2.08	3	45	.05	15	5	1	676.1289	ZWITTERION	C27H29ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406171	CHEMBL392415		0	677.15	-2.79	261.71	12	4	2	13	N	2.46	9.76	-2.6	-2.08	3	45	.05	15	5	1	676.1289	ZWITTERION	C27H29ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406173	CHEMBL392620		0	691.18	-2.27	261.71	12	4	2	14	N	2.46	9.76	-2.09	-1.57	3	46	.05	15	5	1	690.1446	ZWITTERION	C28H31ClN8O7S2	CC[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCCNC)\c5nc(N)sc5Cl)C(=O)O
406175	CHEMBL240709		0	705.2	-1.95	261.71	12	4	2	14	N	2.46	9.76	-1.74	-1.22	3	47	.05	15	5	1	704.1602	ZWITTERION	C29H33ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C(C)C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406177	CHEMBL240710		0	693.15	-3.68	281.95	13	5	2	14	N	2.41	9.76	-3.23	-2.73	3	46	.04	16	6	2	692.1238	ZWITTERION	C27H29ClN8O8S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](CO)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406179	CHEMBL395378		0	689.16	-2.72	261.71	12	4	2	13	N	2.46	9.76	-3.35	-2.84	3	46	.05	15	5	1	688.1289	ZWITTERION	C28H29ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC5(CC5)C(=O)O)\c6nc(N)sc6Cl)C4=O)C(=O)[O-]
406181	CHEMBL395379		0	703.19	-2.26	261.71	12	4	2	13	N	2.46	9.76	-2.82	-2.31	3	47	.05	15	5	1	702.1446	ZWITTERION	C29H31ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC5(CCC5)C(=O)O)\c6nc(N)sc6Cl)C4=O)C(=O)[O-]
406182	CHEMBL240711		0	675.14	-2.82	261.71	12	4	2	13	N	2.45	9.76	-4.68	-4.26	3	45	.03	15	5	1	674.1133	ZWITTERION	C27H27ClN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/OC(=C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
406187	CHEMBL238784		0	642.71	-3.25	261.71	12	4	2	13	N	2.46	9.76	-3.06	-2.49	3	44	.05	15	5	1	642.1679	ZWITTERION	C27H30N8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5csc(N)n5)C4=O)C(=O)[O-]
406188	CHEMBL239223		0	660.7	-3.08	261.71	12	4	2	13	N	2.46	9.76	-3.14	-2.6	3	45	.05	15	5	1	660.1585	ZWITTERION	C27H29FN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5F)C4=O)C(=O)[O-]
406190	CHEMBL239224		0	721.6	-2.69	261.71	12	4	2	13	N	2.46	9.76	-2.51	-1.96	3	45	.05	15	5	1	720.0784	ZWITTERION	C27H29BrN8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Br)C4=O)C(=O)[O-]
406191	CHEMBL439221		0	656.73	-3.11	261.71	12	4	2	13	N	2.46	9.76	-3.1	-2.53	3	45	.05	15	5	1	656.1835	ZWITTERION	C28H32N8O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5C)C4=O)C(=O)[O-]
406192	CHEMBL396672		0	643.69	-3.71	274.61	13	4	2	13	N	2.46	9.76	-3.27	-2.73	3	44	.05	16	5	1	643.1631	ZWITTERION	C26H29N9O7S2	CNCCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nsc(N)n5)C4=O)C(=O)[O-]
406625	CHEMBL429094		0	627.34	5.84	106.13	5	1	2	6	N		1.35	5.43	5.43	4	38	.21	7	1	1	624.9742	NEUTRAL	C27H18BrCl2N5O2S	ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccccc6
406628	CHEMBL394180		0	661.78	6.51	106.13	5	1	2	6	N		1.35	5.84	5.84	4	39	.19	7	1	1	658.9352	NEUTRAL	C27H17BrCl3N5O2S	ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccccc6Cl
406630	CHEMBL391728		0	661.78	6.51	106.13	5	1	2	6	N		1.35	6.19	6.19	4	39	.19	7	1	1	658.9352	NEUTRAL	C27H17BrCl3N5O2S	ClC1C(N(NCC2=Nc3ccc(Br)cc3C(=O)N2c4nc(cs4)c5ccc(Cl)cc5)C1=O)c6ccc(Cl)cc6
406632	CHEMBL240301		0	657.37	5.82	115.36	6	1	2	7	N		1.35	5.87	5.87	4	40	.2	8	1	1	654.9847	NEUTRAL	C28H20BrCl2N5O3S	COc1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6
406634	CHEMBL240302		0	657.37	5.82	115.36	6	1	2	7	N		1.35	5.56	5.56	4	40	.2	8	1	1	654.9847	NEUTRAL	C28H20BrCl2N5O3S	COc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6
406638	CHEMBL397079		0	670.41	6	109.37	6	1	2	7	N		4.86	6.07	6.07	4	41	.19	8	1	1	668.0164	NEUTRAL	C29H23BrCl2N6O2S	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6
406641	CHEMBL240514		0	643.34	5.6	126.36	6	2	2	6	N	9.72	1.35	4.83	4.83	4	39	.21	8	2	1	640.9691	NEUTRAL	C27H18BrCl2N5O3S	Oc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6
406644	CHEMBL240515		0	641.37	6.33	106.13	5	1	2	6	N		1.35	5.86	5.86	4	39	.2	7	1	1	638.9898	NEUTRAL	C28H20BrCl2N5O2S	Cc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccc(Br)cc4C(=O)N3c5nc(cs5)c6ccc(Cl)cc6
419662	CHEMBL252979		0	505.58	3.58	127.81	8	1	1	13	N	-.58		1.77	-1.73	2	35	.25	9	1	0	505.177	ACID	C25H31NO8S	CCOc1ccc(CC(=O)OC[C@@H]2[C@H](CC)C(=O)N2Cc3ccc(cc3)S(=O)(=O)O)cc1OCC
429387	CHEMBL259562		0	449.54	5.36	82.91	4	1	1	8	N	9.72		5.38	5.38	3	32	.47	4	1	1	449.1461	NEUTRAL	C26H24FNO3S	CC(=O)SC(CCc1ccccc1)[C@@H]2[C@H](N(C2=O)c3ccc(F)cc3)c4ccc(O)cc4
429436	CHEMBL409927		0	409.43	4.63	60.77	3	2	0	6	N	9.72		3.96	3.96	3	30	.58	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	OC(CC[C@H]1[C@@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
429439	CHEMBL410337		0	421.51	4.09	72.06	4	0	0	7	N			4.08	4.08	3	30	.54	5	0	0	421.1348	NEUTRAL	C24H23NO4S	COc1ccc(cc1)C2C(CCS(=O)(=O)c3ccccc3)C(=O)N2c4ccccc4
429586	CHEMBL261595		0	372.46	4.4	42.43	3	0	0	7	N		5.5	4.69	4.68	3	28	.58	4	0	0	372.1838	NEUTRAL	C24H24N2O2	COc1ccc(cc1)[C@@H]2[C@@H](CCCc3cccnc3)C(=O)N2c4ccccc4
429626	CHEMBL259646		0	383.44	4.81	42.68	2	0	0	5	N			5.65	5.65	4	29	.46	4	0	0	383.1521	NEUTRAL	C25H21NO3	COc1ccc(cc1)[C@@H]2[C@@H](Cc3oc4ccccc4c3)C(=O)N2c5ccccc5
430457	CHEMBL410081		0	435.43	-1.04	238.2	11	4	1	7	N	-.24	1.34	.49	-4.32	1	28	.17	13	5	1	435.0519	ACID	C13H17N5O8S2	C[C@H]1[C@H](NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
430458	CHEMBL258646		0	325.43	1.19	98.51	6	1	0	3	N		9.04	2.33	-.2	0	22	.48	6	1	0	325.146	BASE	C15H23N3O3S	CC1(C)S[C@@H]2[C@H](\N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
430506	CHEMBL1537	Azlocillin | Azlin | Azlocillin Sodium	4	461.49	0	173.44	7	4	0	5	N	2.44		.83	-2.9	1	32	.45	11	4	1	461.1369	ACID	C20H23N5O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O
430642	CHEMBL1541	Suprax | CL-284635 | FR-17027 | Cefixime | Cefspan | Oroken | FK-027	4	453.45	-.65	238.05	11	4	1	8	N	2.8	1.42	-.1	-4.89	1	30	.22	12	5	1	453.0413	ACID	C16H15N5O7S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C
431403	CHEMBL259583		0	607.66	-.81	288.6	13	4	2	11	N	2.71		-3.51	-3.96	2	41	.11	16	6	2	607.1631	ACID	C23H29N9O7S2	CCCc1c[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-])n(C)c1N
431441	CHEMBL260297		0	650.73	-3.89	314.62	14	5	2	14	N	2.71	10.51	-4.18	-3.63	2	44	.04	17	8	2	650.2053	ZWITTERION	C25H34N10O7S2	Cn1c(N)c(CCCCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
431478	CHEMBL261431		0	636.7	-4.35	314.62	14	5	2	13	N	2.71	10.27	-4.77	-4.23	2	43	.05	17	8	2	636.1897	ZWITTERION	C24H32N10O7S2	Cn1c(N)c(CCCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
431510	CHEMBL405325		0	594.62	-5.58	314.62	14	5	2	10	N	2.71	7.27	-5.7	-5.47	2	40	.07	17	8	2	594.1427	ACID	C21H26N10O7S2	Cn1c(N)c(CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
431550	CHEMBL261142		0	580.6	-2.95	314.62	14	5	2	9	N	2.71		-5.66	-6.12	2	39	.09	17	8	2	580.1271	ACID	C20H24N10O7S2	Cn1c(N)c(N)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
431805	CHEMBL260800		0	412.44	3.52	75.71	4	1	0	4	N	11.55		2.67	2.67	2	31	.47	6	1	0	412.1423	NEUTRAL	C25H20N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3cccc4ccccc34)C2=O
431831	CHEMBL258487		0	728.18	-1.59	330.26	13	5	2	13	N	2.46		-3.75	-4.22	3	47	.06	18	7	2	727.0704	ACID	C25H26ClN9O9S3	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNS(=O)(=O)N)\c5nc(N)sc5Cl)C(=O)O
431843	CHEMBL259196		0	433.46	1.92	104.81	5	2	0	7	N	11.75		.83	.83	1	32	.39	8	2	0	433.1638	NEUTRAL	C24H23N3O5	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCC(=O)NCc3ccccc3)C2=O
431871	CHEMBL264149		0	692.12	-.77	304.81	12	5	2	12	N	2.46		-3.37	-3.83	3	46	.07	17	7	2	691.1034	ACID	C26H26ClN9O8S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNC(=O)N)\c5nc(N)sc5Cl)C(=O)O
431913	CHEMBL258862		0	707.13	.08	288.02	13	4	2	13	N	2.46		-2.77	-3.23	3	47	.08	17	5	1	706.1031	ACID	C27H27ClN8O9S2	COC(=O)NCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
431920	CHEMBL261840		0	398.41	3.51	75.71	4	1	0	3	N	12.89		2.48	2.48	2	30	.49	6	1	0	398.1267	NEUTRAL	C24H18N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)Nc3ccc4ccccc4c3)C2=O
431937	CHEMBL259078		0	691.14	-.56	278.79	12	4	2	12	N	2.46		-3.21	-3.67	3	46	.08	16	5	1	690.1082	ACID	C27H27ClN8O8S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCNC(=O)C)\c5nc(N)sc5Cl)C(=O)O
431938	CHEMBL259512		0	705.16	-4.1	300.62	14	5	2	10	N	2.35	9.72	-3.99	-3.47	3	47	.06	17	7	2	704.1351	ZWITTERION	C27H29ClN10O7S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4C5CCNCC5)\c6nc(N)sc6Cl)C(=O)O
431952	CHEMBL259059		0	398.41	3.51	75.71	4	1	0	3	N	12.89		2.48	2.48	2	30	.49	6	1	0	398.1267	NEUTRAL	C24H18N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)Nc3cccc4ccccc34)C2=O
431975	CHEMBL390875		0	709.15	-4.61	320.85	15	6	3	14	N	2.36	8.4	-5.06	-3.54	3	47	.03	18	8	2	708.13	ACID	C26H29ClN10O8S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4CCNCCO)\c5nc(N)sc5Cl)C(=O)O
431976	CHEMBL408277		0	691.14	-4.16	300.62	14	5	2	10	N	2.35	9.31	-4.24	-3.72	3	46	.06	17	7	2	690.1194	ZWITTERION	C26H27ClN10O7S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3nc(N)n4[C@H]5CCNC5)\c6nc(N)sc6Cl)C(=O)O
431986	CHEMBL408446		0	412.44	3.52	75.71	4	1	0	4	N	11.55		2.67	2.67	2	31	.47	6	1	0	412.1423	NEUTRAL	C25H20N2O4	CC(=O)O[C@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3cccc4ccccc34)C2=O
431990	CHEMBL405882		0	362.38	2.61	75.71	4	1	0	4	N	12.34		1.48	1.48	1	27	.51	6	1	0	362.1267	NEUTRAL	C21H18N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3ccccc3)C2=O
432013	CHEMBL259908		0	693.15	-3.84	314.61	14	5	2	12	N	2.36	9.91	-4.13	-3.6	3	46	.05	17	8	2	692.1351	ZWITTERION	C26H29ClN10O7S2	C[C@H](N)CCn1c(N)nc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432030	CHEMBL259122		0	329.35	2.6	72.91	5	0	0	4	N			1.47	1.47	0	24	.45	6	0	0	329.1263	NEUTRAL	C18H19NO5	CC(=O)O[C@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)OC(C)(C)C)C2=O
432032	CHEMBL259332		0	329.35	2.6	72.91	5	0	0	4	N			1.47	1.47	0	24	.45	6	0	0	329.1263	NEUTRAL	C18H19NO5	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)OC(C)(C)C)C2=O
432048	CHEMBL260985		0	637.09	-3.99	268.82	13	5	2	11	N	2.4	9.83	-3.68	-3.16	2	42	.07	15	6	2	636.0976	ZWITTERION	C24H25ClN8O7S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(NC4CNC4)cc3)\c5nc(N)sc5Cl)C(=O)O
432052	CHEMBL259481		0	693.11	-.13	302.01	13	4	2	13	N	2.46		-3.02	-3.49	3	46	.08	17	6	2	692.0874	ACID	C26H25ClN8O9S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCOC(=O)N)\c5nc(N)sc5Cl)C(=O)O
432060	CHEMBL261890		0	469.53	5.67	72.91	5	0	1	7	N			4.79	4.79	2	35	.3	6	0	1	469.1889	NEUTRAL	C29H27NO5	CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)CCc3ccc4ccccc4c3)C#C\C=C/C#CC[C@H]2C1=O
432062	CHEMBL258663		0	469.53	5.67	72.91	5	0	1	7	N			4.79	4.79	2	35	.3	6	0	1	469.1889	NEUTRAL	C29H27NO5	CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)CCc3cccc4ccccc34)C#C\C=C/C#CC[C@H]2C1=O
432086	CHEMBL259485		0	639.1	-3.84	268.82	13	5	2	13	N	2.43	9.67	-3.28	-2.75	2	42	.05	15	6	2	638.1133	ZWITTERION	C24H27ClN8O7S2	CNCCNc1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c4nc(N)sc4Cl)C3=O)C(=O)[O-])cc1
432088	CHEMBL259691		0	638.12	-2.94	256.78	12	4	2	13	N	2.42	10.22	-2.62	-2.09	2	42	.06	14	5	1	637.118	ZWITTERION	C25H28ClN7O7S2	CNCCCc1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c4nc(N)sc4Cl)C3=O)C(=O)[O-])cc1
432090	CHEMBL259692		0	663.08	-.9	292.78	12	4	2	11	N	2.45		-3.11	-3.57	3	44	.08	16	6	2	662.0769	ACID	C25H23ClN8O8S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CC(=O)N)\c5nc(N)sc5Cl)C(=O)O
432094	CHEMBL259693		0	539.62	4.13	96.02	5	1	1	10	N	12.34		3.2	3.2	2	40	.21	8	1	0	539.242	NEUTRAL	C32H33N3O5	CN(CCCCCNC(=O)N1[C@@H]2[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]2C1=O)C(=O)Cc3cccc4ccccc34
432097	CHEMBL410422		0	455.5	5.21	72.91	5	0	1	6	N			4.22	4.22	2	34	.34	6	0	1	455.1733	NEUTRAL	C28H25NO5	CC(C)(C)OC(=O)N1[C@@H]2[C@H](OC(=O)Cc3cccc4ccccc34)C#C\C=C/C#CC[C@H]2C1=O
432121	CHEMBL266173		0	650.08	-.29	269.92	12	4	2	11	N	2.46		-3.1	-3.57	3	43	.09	15	5	1	649.0816	ACID	C25H24ClN7O8S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CCO)\c5nc(N)sc5Cl)C(=O)O
432122	CHEMBL415561		0	664.07	-.27	286.99	13	4	2	11	N	2.2		-3.02	-4.48	3	44	.09	16	5	1	663.0609	ACID	C25H22ClN7O9S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4CC(=O)O)\c5nc(N)sc5Cl)C(=O)O
432123	CHEMBL437812		0	679.13	-4.13	300.62	14	5	2	12	N	2.38	9.44	-3.85	-3.33	3	45	.05	17	7	2	678.1194	ZWITTERION	C25H27ClN10O7S2	CNCCn1c(N)nc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-])ccc12
432130	CHEMBL410647		0	426.46	3.84	75.71	4	1	0	5	N	11.89		3.12	3.12	2	32	.45	6	1	0	426.158	NEUTRAL	C26H22N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCc3cccc4ccccc34)C2=O
432131	CHEMBL259543		0	426.46	3.84	75.71	4	1	0	5	N	12.07		3.12	3.12	2	32	.45	6	1	0	426.158	NEUTRAL	C26H22N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCCc3ccc4ccccc4c3)C2=O
432152	CHEMBL408531		0	663.12	-2.86	261.72	12	4	2	12	N	2.45	8.2	-2.65	-2.18	3	44	.07	15	5	1	662.1133	ACID	C26H27ClN8O7S2	CNCCn1ccc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432154	CHEMBL408532		0	692.17	-3.42	287.73	13	5	2	13	N	2.45	9.73	-3.37	-2.84	3	46	.04	16	7	2	691.1398	ZWITTERION	C27H30ClN9O7S2	CNCCCn1c(N)cc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432155	CHEMBL408533		0	693.15	-4.01	300.62	14	5	2	13	N	2.36	10.21	-4.22	-3.7	3	46	.04	17	7	2	692.1351	ZWITTERION	C26H29ClN10O7S2	CNCCCn1c(N)nc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432162	CHEMBL259020		0	657.72	2.27	164.08	7	3	1	12	N	12.34	.76	1.87	1.87	2	48	.14	14	3	1	657.2911	NEUTRAL	C34H39N7O7	CN(CCCCCNC(=O)N1[C@@H]2[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]2C1=O)C(=O)c3cc(NC(=O)c4cc(NC(=O)C)cn4C)cn3C
432184	CHEMBL258953		0	620.06	.25	249.69	11	3	2	9	N	2.46		-2.66	-3.16	3	41	.13	14	4	1	619.0711	ACID	C24H22ClN7O7S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4c3ccn4C)\c5nc(N)sc5Cl)C(=O)O
432185	CHEMBL259368		0	663.12	-3.15	261.71	12	4	2	12	N	2.45	8.23	-2.15	-1.67	3	44	.07	15	5	1	662.1133	ACID	C26H27ClN8O7S2	CNCCn1ccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-])ccc12
432221	CHEMBL259307		0	606.03	.04	260.55	11	4	2	9	N	2.46		-2.55	-3.02	3	40	.11	14	5	1	605.0554	ACID	C23H20ClN7O7S2	C[C@H](O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4[nH]ccc34)\c5nc(N)sc5Cl)C(=O)O
432222	CHEMBL259530		0	665.1	-3.77	287.49	14	4	2	12	N	2.3	8.87	-4.24	-3.73	3	44	.06	17	5	1	664.1038	ZWITTERION	C24H25ClN10O7S2	CNCCn1nnc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432230	CHEMBL250208		0	760.75	1.76	206.12	12	3	2	11	N	11.2	4.45	-.33	-.33	2	56	.08	16	3	1	760.2493	NEUTRAL	C40H36N6O10	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCCNC(=O)CCNC(=O)N5[C@@H]6[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]6C5=O)c7ccccc7nc34)C2=O
432255	CHEMBL258990		0	664.11	-3.51	274.6	13	4	2	12	N	2.39	9.21	-3.41	-2.89	3	44	.06	16	5	1	663.1085	ZWITTERION	C25H26ClN9O7S2	CNCCn1ncc2c1ccc[n+]2CC3=C(N4[C@H](SC3)[C@H](NC(=O)\C(=N/O[C@@H](C)C(=O)O)\c5nc(N)sc5Cl)C4=O)C(=O)[O-]
432266	CHEMBL260892		0	643.69	2.08	172.86	7	4	1	12	N	11.73	1.89	.57	.57	2	47	.12	14	4	1	643.2754	NEUTRAL	C33H37N7O7	CCCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)CCNC(=O)N3[C@@H]4[C@H](OC(=O)C)C#C\C=C/C#CC[C@H]4C3=O)n(C)c2)n(C)c1
432306	CHEMBL259568		0	412.44	3.52	75.71	4	1	0	4	N	11.6		2.67	2.67	2	31	.47	6	1	0	412.1423	NEUTRAL	C25H20N2O4	CC(=O)O[C@@H]1C#C\C=C/C#CC[C@@H]2[C@@H]1N(C(=O)NCc3ccc4ccccc4c3)C2=O
432370	CHEMBL439073		0	215.25	1.86	29.54	2	0	0	1	Y			1.26	1.26	0	16	.49	3	0	0	215.0946		C13H13NO2	CON1[C@@H]2C(C)C#C\C=C/C#CC[C@H]2C1=O
434759	CHEMBL272774		0	512.55	4.64	102.1	6	1	1	10	N	3.11	1.35	4.57	.89	4	38	.31	8	1	0	512.1947	ACID	C30H28N2O6	COc1ccc(cc1)N2[C@H]([C@@H](Cc3ccc(OCCc4nc(oc4C)c5ccccc5)cc3)C2=O)C(=O)O
434760	CHEMBL411118		0	512.55	4.64	102.1	6	1	1	10	N	3.11	1.35	4.57	.89	4	38	.31	8	1	0	512.1947	ACID	C30H28N2O6	COc1ccc(cc1)N2[C@@H]([C@H](Cc3ccc(OCCc4nc(oc4C)c5ccccc5)cc3)C2=O)C(=O)O
434806	CHEMBL257891		0	512.55	4.64	102.1	6	1	1	10	N	3.1	1.36	4.73	1.05	4	38	.31	8	1	0	512.1947	ACID	C30H28N2O6	COc1ccc(cc1)N2[C@H]([C@@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O
434808	CHEMBL257517		0	568.66	6.04	102.1	6	1	2	11	N	3.39	1.97	7.18	3.54	4	42	.22	8	1	1	568.2573	ACID	C34H36N2O6	COc1ccc(cc1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2
434848	CHEMBL429734		0	573.08	6.72	92.87	5	1	2	10	N	3.39	.75	7.77	4.13	4	41	.21	7	1	1	572.2078	ACID	C33H33ClN2O5	Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5cccc(Cl)c5
434901	CHEMBL271240		0	512.55	4.64	102.1	6	1	1	10	N	3.1	1.36	4.73	1.05	4	38	.31	8	1	0	512.1947	ACID	C30H28N2O6	COc1ccc(cc1)N2[C@@H]([C@H](Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O
435236	CHEMBL404451		0	538.63	6.06	92.87	5	1	2	10	N	3.41	1.35	7.02	3.39	4	40	.25	7	1	1	538.2468	ACID	C33H34N2O5	Cc1oc(nc1CCOc2ccc(C[C@@H]3[C@@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)cc2)c5ccccc5
435237	CHEMBL404646		0	568.66	6.04	102.1	6	1	2	11	N	3.39	1.09	7.18	3.54	4	42	.22	8	1	1	568.2573	ACID	C34H36N2O6	COc1cccc(c1)c2oc(C)c(CCOc3cccc(C[C@H]4[C@H](N(C4=O)c5ccc(cc5)C(C)(C)C)C(=O)O)c3)n2
435241	CHEMBL256468		0	538.63	6.06	92.87	5	1	2	10	N	3.41	1.35	7.02	3.39	4	40	.25	7	1	1	538.2468	ACID	C33H34N2O5	Cc1oc(nc1CCOc2ccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)cc2)c5ccccc5
435278	CHEMBL272962		0	513.54	4.03	114.99	7	1	1	10	N	2.58	1.36	3.33	-.36	4	38	.32	9	1	0	513.19	ACID	C29H27N3O6	COc1ccc(cn1)N2C(C(Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O
435279	CHEMBL272963		0	538.63	6.06	92.87	5	1	2	10	N	3.39	1.36	7.18	3.55	4	40	.25	7	1	1	538.2468	ACID	C33H34N2O5	Cc1oc(nc1CCOc2cccc(C[C@@H]3[C@@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccccc5
435317	CHEMBL255388		0	516.97	5.32	92.87	5	1	2	9	N	2.93	1.36	4.92	1.24	4	37	.3	7	1	1	516.1452	ACID	C29H25ClN2O5	Cc1oc(nc1CCOc2cccc(CC3C(N(C3=O)c4ccc(Cl)cc4)C(=O)O)c2)c5ccccc5
435319	CHEMBL255389		0	538.63	6.06	92.87	5	1	2	10	N	3.39	1.36	7.18	3.55	4	40	.25	7	1	1	538.2468	ACID	C33H34N2O5	Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccccc5
435365	CHEMBL271739		0	500.52	4.86	92.87	5	1	1	9	N	2.87	1.36	4.97	1.27	4	37	.33	7	1	0	500.1748	ACID	C29H25FN2O5	Cc1oc(nc1CCOc2cccc(CC3C(N(C3=O)c4ccc(F)cc4)C(=O)O)c2)c5ccccc5
435412	CHEMBL403847		0	512.55	4.64	102.1	6	1	1	10	N	3.1	1.36	4.73	1.05	4	38	.31	8	1	0	512.1947	ACID	C30H28N2O6	COc1ccc(cc1)N2C(C(Cc3cccc(OCCc4nc(oc4C)c5ccccc5)c3)C2=O)C(=O)O
435455	CHEMBL272336		0	573.08	6.72	92.87	5	1	2	10	N	3.39	.61	8.03	4.39	4	41	.21	7	1	1	572.2078	ACID	C33H33ClN2O5	Cc1oc(nc1CCOc2cccc(C[C@H]3[C@H](N(C3=O)c4ccc(cc4)C(C)(C)C)C(=O)O)c2)c5ccc(Cl)cc5
435482	CHEMBL256232		0	438.64	5.97	84.5	4	2	1	21	N			5.08	5.08	0	31	.1	6	2	1	438.3458	NEUTRAL	C25H46N2O4	CCCCCCCCCCC[C@H](C[C@H]1NC(=O)[C@@H]1CCCCCC)OC(=O)CNC=O
435484	CHEMBL403915		0	438.64	5.97	84.5	4	2	1	21	N			5.08	5.08	0	31	.1	6	2	1	438.3458	NEUTRAL	C25H46N2O4	CCCCCCCCCCC[C@@H](C[C@@H]1NC(=O)[C@H]1CCCCCC)OC(=O)CNC=O
435927	CHEMBL258120		0	269.42	3.87	49.33	2	2	0	11	N			3.63	3.63	0	19	.44	3	2	0	269.2355	NEUTRAL	C16H31NO2	CCCCCC[C@H]1[C@H](C[C@@H](O)CCCCC)NC1=O
435977	CHEMBL258267		0	502.69	6.2	84.94	5	1	2	19	N			5.29	5.29	1	36	.11	7	1	1	502.3407	NEUTRAL	C29H46N2O5	CCCCCC[C@H]1[C@H](C[C@H](CCCCC)OC(=O)[C@@H](NC=O)C(C)C)N(OCc2ccccc2)C1=O
435979	CHEMBL255118		0	544.77	7.61	84.94	5	1	2	24	N			7.13	7.13	1	39	.06	7	1	1	544.3876	NEUTRAL	C32H52N2O5	CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2)OC(=O)CNC=O
435980	CHEMBL255119		0	375.54	5.51	49.77	3	1	1	14	N			5.68	5.68	1	27	.35	4	1	1	375.2773	NEUTRAL	C23H37NO3	CCCCCC[C@H]1[C@H](C[C@@H](O)CCCCC)N(OCc2ccccc2)C1=O
436025	CHEMBL402929		0	544.77	7.61	84.94	5	1	2	24	N			7.13	7.13	1	39	.06	7	1	1	544.3876	NEUTRAL	C32H52N2O5	CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2)OC(=O)CNC=O
436028	CHEMBL270424		0	459.7	8.25	49.77	3	1	1	20	N			8.74	8.74	1	33	.16	4	1	1	459.3712	NEUTRAL	C29H49NO3	CCCCCCCCCCC[C@@H](O)C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2
436074	CHEMBL255624		0	459.7	8.25	49.77	3	1	1	20	N			8.74	8.74	1	33	.16	4	1	1	459.3712	NEUTRAL	C29H49NO3	CCCCCCCCCCC[C@H](O)C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2
436076	CHEMBL401670		0																					C35H63NO3Si	CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc2ccccc2)O[Si](C)(C)C(C)(C)C
436115	CHEMBL406204		0	328.75	4	79.29	4	0	0	4	N			3.87	3.87	2	23	.37	6	0	0	328.0727	NEUTRAL	C16H13ClN4O2	COc1ccc(cc1)N2C(C(N=[N+]=[N-])C2=O)c3ccc(Cl)cc3
436118	CHEMBL403276		0	294.31	3.34	79.29	4	0	0	4	N			3.1	3.1	2	22	.38	6	0	0	294.1117	NEUTRAL	C16H14N4O2	COc1ccc(cc1)N2C(C(N=[N+]=[N-])C2=O)c3ccccc3
436160	CHEMBL273134		0																					C35H63NO3Si	CCCCCCCCCCC[C@@H](C[C@H]1[C@H](CCCCCC)C(=O)N1OCc2ccccc2)O[Si](C)(C)C(C)(C)C
439465	CHEMBL270497	NSC-299588	0	490.51	.31	207.2	11	2	1	9	N	2.62	.67	-.05	-3.76	2	33	.28	12	2	1	490.0729	ACID	C19H18N6O6S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C(=O)O
440403	CHEMBL445679	6-Aminopenicillanic Acid Acrylate	0	614.62	-.47	218.59	14	2	2	14	N		7.36	4.56	4.08	0	42	.14	15	2	1	614.1782	NEUTRAL	C26H34N2O13S	CC(=O)OCC(OC(=O)CCC(=O)N[C@H]1C2SC(C)(C)[C@@H](N2C1=O)C(=O)O)[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@H]3OC(=O)C=C
440473	CHEMBL270684	lactam monomer	0	1009.96																		1008.2343		C46H54Cl2N2O15S2	CCC(C)SN1[C@H]([C@@H](OC(=O)CCC(=O)OCC(OC(=O)CCC(=O)O[C@@H]2[C@@H](N(SC(C)CC)C2=O)c3ccccc3Cl)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4OC(=O)C=C)C1=O)c6ccccc6Cl
447073	CHEMBL521190		0	475.51	-3.13	181.57	9	5	0	7	N	4.03	7.79	-.72	-4.54	1	33	.26	10	5	0	475.1413	ACID	C22H25N3O7S	C[C@H](O)[C@@H]1[C@H]2C(C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)O
447969	CHEMBL462602		0																					C12H23NOSi	CC(C)(C)[Si](C)(C)N1CC(CC=C)C1=O
447970	CHEMBL446247		0																					C13H25NOSi	CC(C)(C)[Si](C)(C)N1CC(CCC=C)C1=O
448044	CHEMBL503672		0																					C14H27NOSi	CC(C)(C)[Si](C)(C)N1CC(CCCC=C)C1=O
448046	CHEMBL447982		0	111.14	.29	29.1	1	1	0	2	Y			-.08	-.08	0	8	.4	2	1	0	111.0684	NEUTRAL	C6H9NO	C=CCC1CNC1=O
448047	CHEMBL510138		0	125.17	.75	29.1	1	1	0	3	Y			.26	.26	0	9	.44	2	1	0	125.0841	NEUTRAL	C7H11NO	C=CCCC1CNC1=O
448048	CHEMBL505129		0	139.19	1.2	29.1	1	1	0	4	N			.6	.6	0	10	.35	2	1	0	139.0997	NEUTRAL	C8H13NO	C=CCCCC1CNC1=O
448050	CHEMBL487448		0	193.24	1.47	37.38	2	0	0	5	N			1.76	1.76	0	14	.49	3	0	0	193.1103	NEUTRAL	C11H15NO2	C=CCCC(=O)N1CC(CC=C)C1=O
448051	CHEMBL454297		0	207.27	1.93	37.38	2	0	0	6	N			2.33	2.33	0	15	.49	3	0	0	207.1259	NEUTRAL	C12H17NO2	C=CCCC1CN(C(=O)CCC=C)C1=O
448052	CHEMBL487449		0	221.3	2.38	37.38	2	0	0	7	N			2.84	2.84	0	16	.38	3	0	0	221.1416	NEUTRAL	C13H19NO2	C=CCCCC1CN(C(=O)CCC=C)C1=O
449608	CHEMBL453742		0	299.82	3.39	54.84	3	0	0	5	N			2.87	2.87	1	19	.62	3	0	0	299.0747	NEUTRAL	C14H18ClNO2S	CCC(C)SN1[C@H]([C@@H](OC)C1=O)c2ccccc2Cl
450737	CHEMBL520754		0	547.56	-1.15	257.65	12	3	2	9	N	2.43		-2.71	-3.18	2	37	.15	14	4	1	547.0944	ACID	C21H21N7O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccccc3)\c4nsc(N)n4)C(=O)O
450738	CHEMBL481078		0	562.58	-1.89	283.67	13	4	2	9	N	2.41		-3.75	-4.22	2	38	.11	15	6	2	562.1053	ACID	C21H22N8O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(N)c3)\c4nsc(N)n4)C(=O)O
450739	CHEMBL503020		0	604.62	-2.18	319.55	13	6	3	11	N	2.39	6.75	-3.97	-3.02	2	41	.05	17	8	2	604.1271	ACID	C22H24N10O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(NC(=N)N)c3)\c4nsc(N)n4)C(=O)O
450740	CHEMBL504740		0	590.63	-4.2	283.67	13	4	2	11	N	2.4	8.51	-3.45	-2.96	2	40	.08	15	6	2	590.1366	ZWITTERION	C23H26N8O7S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(CCN)cc3)\c4nsc(N)n4)C(=O)O
450746	CHEMBL507708		0	636.66	-3.24	350.5	14	7	3	12	N	2.71	10.66	-5.82	-4.27	2	43	.04	19	10	2	636.1645	ZWITTERION	C22H28N12O7S2	Cn1c(N)c(CNC(=N)N)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
450815	CHEMBL472175		0	515.53	-2.13	237.64	11	2	2	7	N	2.26		-4.33	-3.84	3	35	.15	14	3	1	515.0794	ACID	C19H17N9O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)/c5nsc(N)n5
450816	CHEMBL446597		0	620.66	-5.11	314.62	14	5	2	11	N	2.71	8.55	-4.84	-4.33	2	42	.07	17	8	2	620.1584	ZWITTERION	C23H28N10O7S2	Cn1c(N)c(\C=C\CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
450817	CHEMBL444966		0	637.65	-6.53	343.72	15	6	3	11	N	2.71	7.19	-6.51	-5.31	2	43	.06	19	9	2	637.1485	ACID	C22H27N11O8S2	Cn1c(N)c(NC(=O)CN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4nsc(N)n4)C3=O)C(=O)[O-]
451591	CHEMBL506110	CP-49952 | Sultamicillin Tosilate | Sultamicillin	0	594.66	-.24	216.16	11	2	2	9	N	12.15	6.81	1.88	1.8	1	40	.22	13	3	1	594.1454	NEUTRAL	C25H30N4O9S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]4N5[C@@H](CC5=O)S(=O)(=O)C4(C)C
453719	CHEMBL1583	Spectrobid | Bacampicillin | Bacampicillin HCl	4	465.52	1.4	162.55	9	2	0	10	N	12.16	6.81	3.52	3.44	1	32	.3	10	3	0	465.157	NEUTRAL	C21H27N3O7S	CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O
454373	CHEMBL1596	CP-15464-2 | Carindacillin | Carindacillin Sodium | Carbenicillin Indanyl | Carbenicillin Indanyl Sodium | CP-154642 | Geocillin	4	494.56	3.59	138.31	7	2	0	7	N	2.44		3.58	-.14	2	35	.26	8	2	0	494.1512	ACID	C26H26N2O6S	CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c5ccccc5)C(=O)N2[C@H]1C(=O)O
454446	CHEMBL1599	BL-P-1322 | Cefapirin | Cefa-Lak | Cefadyl | Cephapirin | Cephapirin Benzathine | Cephapirin Sodium | Sodium Cefapirin	4	423.46	-.34	176.5	9	2	0	8	N	2.67	4.49	-.41	-4.11	1	28	.32	9	2	0	423.0559	ACID	C17H17N3O6S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O
454514	CHEMBL1601	Cefonicid | Monocid | SK&F-D75073-Z | SK&F-D-75073-Z2 | Cefonicid Sodium | Cefonicid Monosodium	4	542.57	-.61	263.88	13	4	2	9	N	-1.23	.4	-2.29	-7.04	2	35	.18	14	4	1	542.0348	ACID	C18H18N6O8S3	O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3CS(=O)(=O)O)c4ccccc4
454576	CHEMBL1604	Anspor | Velosef '250' | SQ-11436 | SQ-22022 | Velosef '500' | SQ-22022 [Dihydrate] | Velosef | Velosef '125' | SK&F-D39304 | SK-D-39304 | Ecosporina | Cephradine | Cefradine	4	349.4	-2.28	138.03	6	3	0	4	N	3.12	7.37	.48	-2.52	0	24	.39	7	4	0	349.1096	ACID	C16H19N3O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O
454578	CHEMBL1605	Ceftibuten Dihydrate | Ceftibuten | SCH-39720 | Seftem | 7432-S | Cedax	4	410.42	-.54	216.46	9	4	0	6	N	2.99	3.75	-3.19	-7.94	1	27	.35	10	5	0	410.0355	ACID	C15H14N4O6S2	Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)N[C@H]2[C@H]3SCC=C(N3C2=O)C(=O)O
458217	CHEMBL518730		0	546.98	3.24	139.32	8	0	1	7	N		.95	2.99	2.99	4	38	.2	10	0	0	546.0877	NEUTRAL	C26H19ClN6O4S	COc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccccc4C3=O)CSc5oc(nn5)c6ccncc6
458218	CHEMBL463074		0	532.96	3.02	150.32	8	1	1	6	N	9.72	.95	2.26	2.25	4	37	.23	10	1	0	532.0721	NEUTRAL	C25H17ClN6O4S	Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccccc4C3=O)CSc5oc(nn5)c6ccncc6
458219	CHEMBL518679		0	595.85	4.01	130.09	7	0	1	6	N		.95	3.55	3.55	4	37	.19	9	0	0	593.9876	NEUTRAL	C25H16BrClN6O3S	ClC1C(N(N2C(=Nc3ccc(Br)cc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccccc6
458277	CHEMBL464832		0	516.96	3.26	130.09	7	0	1	6	N		.95	2.85	2.85	4	36	.22	9	0	0	516.0771	NEUTRAL	C25H17ClN6O3S	ClC1C(N(N2C(=Nc3ccccc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccccc6
458278	CHEMBL465032		0	551.4	3.92	130.09	7	0	1	6	N		.95	3.62	3.62	4	37	.2	9	0	0	550.0382	NEUTRAL	C25H16Cl2N6O3S	ClC1C(N(N2C(=Nc3ccccc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccc(Cl)cc6
458279	CHEMBL462844		0	630.3	4.67	130.09	7	0	1	6	N		.95	4.31	4.31	4	38	.17	9	0	0	627.9487	NEUTRAL	C25H15BrCl2N6O3S	ClC1C(N(N2C(=Nc3ccc(Br)cc3C2=O)CSc4oc(nn4)c5ccncc5)C1=O)c6ccc(Cl)cc6
458280	CHEMBL462845		0	625.88	3.99	139.32	8	0	1	7	N		.95	3.69	3.69	4	39	.17	10	0	0	623.9982	NEUTRAL	C26H18BrClN6O4S	COc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccc(Br)cc4C3=O)CSc5oc(nn5)c6ccncc6
458281	CHEMBL516514		0	611.85	3.76	150.32	8	1	1	6	N	9.72	.95	2.95	2.95	4	38	.2	10	1	0	609.9826	NEUTRAL	C25H16BrClN6O4S	Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C(=Nc4ccc(Br)cc4C3=O)CSc5oc(nn5)c6ccncc6
460466	CHEMBL491571	S-4661 | Doribax | Finibax | Doripenem	4	420.5	-5.34	195.73	8	5	0	7	N	4.27	9.42	-3.26	-5.76	0	27	.25	10	6	1	420.1137	ZWITTERION	C15H24N4O6S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CNS(=O)(=O)N)C3
466794	CHEMBL480517	Nitrocefin	0	516.5	2.41	231.89	9	2	1	8	N	2.5		.77	-2.95	2	35	.3	12	2	1	516.041	ACID	C21H16N4O8S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\c4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]
471883	CHEMBL460803		0	394.4	-.38	160.28	7	3	0	5	N	2.6		1.19	-3.57	1	27	.45	9	3	0	394.0835	ACID	C17H18N2O7S	CC1(C)C(N2C(C(NC(=O)C(C(=O)O)c3ccccc3)C2=O)[S+]1[O-])C(=O)O
479057	CHEMBL504066		0	622.62	.32	211.53	11	6	3	12	N	2.78		-.87	-4.68	2	43	.14	13	6	2	622.1633	ACID	C28H31FN2O11S	CS(=O)(=O)NCC#CN1[C@@H]([C@@H](CC[C@H](O)c2ccc(F)cc2)C1=O)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O)cc3
485902	CHEMBL1644	Cefadroxil | Cefadroxil/Cefadroxil Hemihydrate | MJF-11567-3 | Cefadrops | Ultracef | BL-S578 | Duricef | Cefatabs	4	363.39	-2.5	158.26	7	4	0	4	N	3.12	7.17	-.25	-3.4	1	25	.43	8	5	0	363.0889	ACID	C16H17N3O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
487516	CHEMBL469177		0	459.49	3.55	105.76	5	3	0	10	N	11.05		5.75	5.75	3	34	.4	8	3	0	459.1794	NEUTRAL	C26H25N3O5	O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]2[C@H](NC2=O)Oc3ccccc3)OCc4ccccc4
493036	CHEMBL490209		0	427.9	2.32	123.13	7	1	0	6	N	10.02	1.19	4.09	4.09	1	28	.55	8	1	0	427.0969	NEUTRAL	C18H22ClN3O5S	CC(C)(C)OC(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)Oc3cncc(Cl)c3
495753	CHEMBL458632		0	469.58	1.06	142.5	5	1	0	6	N	4.14		-3.71	-3.11	3	32	.33	7	1	0	469.113	ACID	C23H23N3O4S2	CSc1c2sc(cn2c[n+]1Cc3ccccc3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
495754	CHEMBL516327		0	485.58	.82	162.72	6	2	0	6	N	4.13		-4.22	-3.62	3	33	.3	8	2	0	485.1079	ACID	C23H23N3O5S2	CSc1c2sc(cn2c[n+]1Cc3cccc(O)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
495755	CHEMBL514104		0	499.6	1.04	151.72	6	1	0	7	N	4.13		-3.57	-2.97	3	34	.29	8	1	0	499.1236	ACID	C24H25N3O5S2	COc1cccc(C[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-])c1
495815	CHEMBL458637		0	484.59	.31	168.52	6	2	0	6	N	4.13	3.78	-4.88	-4.29	3	33	.22	8	3	0	484.1239	ACID	C23H24N4O4S2	CSc1c2sc(cn2c[n+]1Cc3cccc(N)c3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
495816	CHEMBL458638		0	504.02	1.72	142.5	5	1	1	6	N	4.13		-3.12	-2.52	3	33	.31	7	1	0	503.074	ACID	C23H22ClN3O4S2	CSc1c2sc(cn2c[n+]1Cc3ccc(Cl)cc3)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
495817	CHEMBL457545		0	494.59	.94	166.29	6	1	0	6	N	4.12		-4.06	-3.46	3	34	.3	8	1	0	494.1082	ACID	C24H22N4O4S2	CSc1c2sc(cn2c[n+]1Cc3ccc(cc3)C#N)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
495818	CHEMBL510564		0	568.71	1.17	162.81	6	1	1	9	N	4.12		-4.29	-3.69	3	39	.23	9	1	0	568.1814	ACID	C28H32N4O5S2	CCN(CC)C(=O)c1ccc(C[n+]2cn3cc(sc3c2SC)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-])cc1
495819	CHEMBL515518		0	513.59	.69	179.8	7	2	1	7	N	3.92		-4.43	-4.83	3	35	.27	9	2	0	513.1028	ACID	C24H23N3O6S2	CSc1c2sc(cn2c[n+]1Cc3ccc(cc3)C(=O)O)C4=C(N5[C@H]([C@H]4C)[C@@H]([C@@H](C)O)C5=O)C(=O)[O-]
497166	CHEMBL515805		0	479.97	3.86	153.26	7	1	0	5	N		2.4	3.52	3.52	5	32	.3	8	1	0	479.039	NEUTRAL	C21H14ClN7OS2	ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccccc6
497167	CHEMBL476825		0	514.41	4.52	153.26	7	1	1	5	N		2.4	4.28	4.28	5	33	.27	8	1	0	513	NEUTRAL	C21H13Cl2N7OS2	ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccc(Cl)cc6
497168	CHEMBL477030		0	509.99	3.84	162.49	8	1	1	6	N		2.4	3.65	3.65	5	34	.27	9	1	0	509.0495	NEUTRAL	C22H16ClN7O2S2	COc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3
497169	CHEMBL515317		0	495.96	3.62	173.49	8	2	0	5	N	9.72	2.4	2.92	2.92	5	33	.27	9	2	0	495.0339	NEUTRAL	C21H14ClN7O2S2	Oc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3
497230	CHEMBL501122	Teflaro | TAK-599 | PPI-0903 | Ceftaroline fosamil acetate | Ceftaroline Fosamil	4	684.68	-.25	340.13	14	4	2	11	N	1.78		-1.98	-3.39	3	43	.07	16	4	1	684.0103	ACID	C22H21N8O8PS4	CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])Sc3nc(cs3)c4cc[n+](C)cc4)\c5nsc(NP(=O)(O)O)n5
497234	CHEMBL476418		0	523.03	4.02	156.51	8	1	1	6	N		4.86	4.16	4.16	5	35	.26	9	1	0	522.0812	NEUTRAL	C23H19ClN8OS2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3
497235	CHEMBL476419		0	493.99	4.34	153.26	7	1	0	5	N		2.4	3.95	3.95	5	33	.28	8	1	0	493.0546	NEUTRAL	C22H16ClN7OS2	Cc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3
497236	CHEMBL476420		0	514.41	4.52	153.26	7	1	1	5	N		2.4	3.93	3.93	5	33	.27	8	1	0	513	NEUTRAL	C21H13Cl2N7OS2	ClC1C(N(C1=O)c2nnc(CNc3nnc4c5ccccc5nc4s3)s2)c6ccccc6Cl
497237	CHEMBL476225		0	509.99	3.84	162.49	8	1	1	6	N		2.4	3.96	3.96	5	34	.27	9	1	0	509.0495	NEUTRAL	C22H16ClN7O2S2	COc1ccccc1C2C(Cl)C(=O)N2c3nnc(CNc4nnc5c6ccccc6nc5s4)s3
499982	CHEMBL482858	Cephalosporin C | Cephalosporin C Zinc Salt	0	415.42	-4.04	201.63	10	4	0	10	N	2.49	9.62	-1.47	-4.98	0	28	.2	11	5	1	415.1049	ZWITTERION	C16H21N3O8S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O
503393	CHEMBL457817		0	454.69	4.88	40.62	3	0	0	4	N		9.6	5.32	3.17	0	33	.57	4	0	0	454.3559	BASE	C29H46N2O2	CC(C)[C@@H]1CN(C1=O)C2=CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3C2=O)[C@H](C)N(C)C
503394	CHEMBL458033		0	470.69	3.64	60.85	4	1	0	4	N		9.6	3.69	1.62	0	34	.64	5	1	0	470.3508	BASE	C29H46N2O3	CC(C)[C@@H]1CN(C1=O)C2=CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H](O)[C@@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O
506443	CHEMBL1672	Cefpodoxime	0	427.46	-.88	209.97	10	3	0	7	N	2.77	1.7	.38	-3.36	1	28	.28	11	4	1	427.062	ACID	C15H17N5O6S2	COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)O
506444	CHEMBL454446	ME1207 | Meiact | Cefditoren Pivoxil | CDTR-PI | Cefditoren | Spectracef	4	620.72	1.93	257.17	12	2	2	12	N	8.08	3.3	3.35	3.26	2	41	.11	13	3	1	620.1182	NEUTRAL	C25H28N6O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)\c4csc(N)n4
508138	CHEMBL520642	Ceftobiprole | BAL9141-000 | Ro-639141 | Zevtera | Zeftera	0	534.57	-4.45	256.97	12	5	2	6	N	2.46	9.63	-.14	-3.13	1	36	.08	14	6	2	534.1104	ZWITTERION	C20H22N8O6S2	Nc1nc(ns1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\4/CCN([C@@H]5CCNC5)C4=O
508755	CHEMBL507674	CP-526402 | CP-52640-2 | Cefobis | Cefobid | T-1551 | Cefoperazone | Cefoperazone Dihydrate | Cefoperazone Sodium	4	645.67	-.79	270.85	13	4	2	9	N	2.62	.67	-1.11	-4.82	2	44	.15	17	4	1	645.1424	ACID	C25H27N9O8S2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
509996	CHEMBL194191		0	349.19	2.05	54.84	3	0	0	3	N			2.04	2.04	1	16	.48	3	0	0	348.9633	NEUTRAL	C11H12INO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2I
509997	CHEMBL499062		0	349.19	2.05	54.84	3	0	0	3	N			2.2	2.2	1	16	.48	3	0	0	348.9633	NEUTRAL	C11H12INO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(I)c2
509998	CHEMBL455268		0	349.19	2.05	54.84	3	0	0	3	N			2.22	2.22	1	16	.48	3	0	0	348.9633	NEUTRAL	C11H12INO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(I)cc2
509999	CHEMBL499063		0	277.26	2.09	54.84	3	0	0	3	Y			.72	.72	1	18	.48	3	0	0	277.0384	NEUTRAL	C11H10F3NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)cc(F)c2F
510000	CHEMBL501737		0	277.26	2.09	54.84	3	0	0	3	Y			.91	.91	1	18	.48	3	0	0	277.0384	NEUTRAL	C11H10F3NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)c(F)c(F)c2
510001	CHEMBL525080		0	277.26	2.09	54.84	3	0	0	3	Y			1.16	1.16	1	18	.48	3	0	0	277.0384	NEUTRAL	C11H10F3NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(F)c(F)cc2F
510002	CHEMBL501738		0	292.18	2.8	54.84	3	0	0	3	Y			2.26	2.26	1	17	.64	3	0	0	290.9888	NEUTRAL	C11H11Cl2NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Cl)cc2Cl
510003	CHEMBL502009		0	326.63	3.47	54.84	3	0	0	3	N			2.73	2.73	1	18	.49	3	0	0	324.9498	NEUTRAL	C11H10Cl3NO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cc(Cl)cc(Cl)c2Cl
510081	CHEMBL449795		0	249.33	1.94	54.84	3	0	0	4	N			1.64	1.64	1	17	.61	3	0	0	249.0823	NEUTRAL	C13H15NO2S	CO[C@@H]1[C@H](\C=C\c2ccccc2)N(SC)C1=O
510148	CHEMBL448533		0	277.34	1.91	71.91	4	0	0	5	N			1.92	1.92	1	19	.47	4	0	0	277.0773	NEUTRAL	C14H15NO3S	CSN1[C@@H](\C=C\c2ccccc2)[C@@H](OC(=O)C)C1=O
510149	CHEMBL500129		0	311.4	3.7	54.84	3	0	0	5	N			2.96	2.96	2	22	.63	3	0	0	311.098	NEUTRAL	C18H17NO2S	CSN1[C@@H](\C=C\c2ccccc2)[C@@H](Oc3ccccc3)C1=O
510150	CHEMBL502794		0	251.34	2.25	54.84	3	0	0	5	N			1.89	1.89	1	17	.6	3	0	0	251.098	NEUTRAL	C13H17NO2S	CO[C@@H]1[C@H](CCc2ccccc2)N(SC)C1=O
510151	CHEMBL502808		0	279.35	2.22	71.91	4	0	0	6	N			1.87	1.87	1	19	.46	4	0	0	279.0929	NEUTRAL	C14H17NO3S	CSN1[C@@H](CCc2ccccc2)[C@@H](OC(=O)C)C1=O
510152	CHEMBL527114		0	313.41	4.01	54.84	3	0	0	6	N			3.45	3.45	2	22	.6	3	0	0	313.1136	NEUTRAL	C18H19NO2S	CSN1[C@@H](CCc2ccccc2)[C@@H](Oc3ccccc3)C1=O
510154	CHEMBL502810		0	251.3	1.44	71.91	4	0	0	4	N			.85	.85	1	17	.46	4	0	0	251.0616	NEUTRAL	C12H13NO3S	CSN1[C@H]([C@@H](OC(=O)C)C1=O)c2ccccc2
510241	CHEMBL451225		0	251.3	1.44	71.91	4	0	0	4	N			.85	.85	1	17	.46	4	0	0	251.0616	NEUTRAL	C12H13NO3S	CSN1[C@@H]([C@H](OC(=O)C)C1=O)c2ccccc2
511030	CHEMBL453923		0	241.28	1.68	54.84	3	0	0	3	Y			1.15	1.15	1	16	.6	3	0	0	241.0573	NEUTRAL	C11H12FNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2F
511091	CHEMBL526851		0	241.28	1.68	54.84	3	0	0	3	Y			.83	.83	1	16	.6	3	0	0	241.0573	NEUTRAL	C11H12FNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(F)c2
511092	CHEMBL498695		0	241.28	1.68	54.84	3	0	0	3	Y			1.27	1.27	1	16	.6	3	0	0	241.0573	NEUTRAL	C11H12FNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(F)cc2
511093	CHEMBL498696		0	257.74	2.14	54.84	3	0	0	3	Y			1.64	1.64	1	16	.62	3	0	0	257.0277	NEUTRAL	C11H12ClNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(Cl)c2
511094	CHEMBL505805		0	257.74	2.14	54.84	3	0	0	3	Y			1.75	1.75	1	16	.62	3	0	0	257.0277	NEUTRAL	C11H12ClNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Cl)cc2
511095	CHEMBL510994		0	302.19	2.22	54.84	3	0	0	3	N			1.44	1.44	1	16	.64	3	0	0	300.9772	NEUTRAL	C11H12BrNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccccc2Br
511096	CHEMBL452181		0	302.19	2.22	54.84	3	0	0	3	N			2.44	2.44	1	16	.64	3	0	0	300.9772	NEUTRAL	C11H12BrNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2cccc(Br)c2
511097	CHEMBL496649		0	302.19	2.22	54.84	3	0	0	3	N			2.02	2.02	1	16	.64	3	0	0	300.9772	NEUTRAL	C11H12BrNO2S	CO[C@@H]1[C@@H](N(SC)C1=O)c2ccc(Br)cc2
514341	CHEMBL485581		0	373.4	3.01	63.68	4	0	0	3	N			2.68	2.68	2	28	.36	5	0	0	373.1314	NEUTRAL	C23H19NO4	O=C1OC(=O)[C@@H]2[C@@H](C=CC[C@H]12)[C@@H]3[C@H](N(C3=O)c4ccccc4)c5ccccc5
514434	CHEMBL523772		0	478.54	4.13	66.92	4	0	0	5	N			6.41	6.41	3	36	.31	6	0	0	478.1893	NEUTRAL	C30H26N2O4	COc1ccc(cc1)[C@@H]2[C@@H]([C@@H]3C=CC[C@H]4[C@@H]3C(=O)N(C4=O)c5ccccc5)C(=O)N2c6ccccc6
514435	CHEMBL489461		0	503.03	5.58	57.69	3	0	2	4	N			7.51	7.51	2	36	.31	5	0	1	502.2023	NEUTRAL	C30H31ClN2O3	Cc1ccc(cc1)N2C(=O)[C@H]3CC=C[C@H]([C@H]3C2=O)[C@@H]4[C@@H](N(C5CCCCC5)C4=O)c6ccc(Cl)cc6
514436	CHEMBL519517		0	389.49	3.73	54.45	3	0	0	3	N			7.22	7.22	1	29	.59	4	0	0	389.1991	NEUTRAL	C25H27NO3	O=C1C=CC(=O)[C@H]2[C@@H]1CC=C[C@H]2[C@@H]3[C@@H](N(C4CCCCC4)C3=O)c5ccccc5
518619	CHEMBL516141		0	466.46	-.51	189.66	7	3	0	6	N	2.75		-.19	-3.89	1	31	.47	10	3	0	466.0417	ACID	C18H15FN4O6S2	OC(=O)C1=C(CN2C(=O)NC=C(F)C2=O)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13
523477	CHEMBL483979		0	444.52	4.41	67.87	4	1	0	8	N		1.03	4.87	4.87	3	33	.52	6	1	0	444.2049	NEUTRAL	C27H28N2O4	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccc(OC)cc4
523478	CHEMBL519197		0	414.5	4.42	58.64	3	1	0	7	N		1.03	5	5	3	31	.58	5	1	0	414.1943	NEUTRAL	C26H26N2O3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccccc4
523479	CHEMBL484997		0	448.94	5.09	58.64	3	1	1	7	N	13.87		6.41	6.41	3	32	.51	5	1	1	448.1554	NEUTRAL	C26H25ClN2O3	COc1ccc(cc1)[C@H]2[C@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4
523480	CHEMBL520180		0	428.52	4.91	58.64	3	1	0	7	N		1.03	6.06	6.06	3	32	.54	5	1	0	428.21	NEUTRAL	C27H28N2O3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(C)cc3)C(=O)N2c4ccc(C)cc4
523532	CHEMBL486924		0	464.94	4.59	67.87	4	1	0	8	N	13.87	.13	5.21	5.21	3	33	.5	6	1	0	464.1503	NEUTRAL	C26H25ClN2O4	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(OC)cc4
523533	CHEMBL521212		0	512	6.34	59	4	1	2	7	N	13.41		6.23	6.23	4	37	.29	5	1	1	511.155	NEUTRAL	C31H26ClNO4	OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(Cl)cc2)c3ccc4OCOc4c3)(c5ccccc5)c6ccccc6
523534	CHEMBL486925		0	477.59	6.37	49.77	3	1	1	8	N	13.41	.28	6	6	4	36	.3	4	1	1	477.2304	NEUTRAL	C32H31NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccccc3)c4ccccc4)C(=O)N2c5ccccc5C
523535	CHEMBL485896		0	481.56	6.09	49.77	3	1	1	8	N	13.41		5.78	5.78	4	36	.31	4	1	1	481.2053	NEUTRAL	C31H28FNO3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccccc3)c4ccccc4)C(=O)N2c5ccc(F)cc5
523592	CHEMBL487544		0	527.56	6.57	59	4	1	2	7	N	13.27	.19	7.07	7.07	4	39	.28	5	1	1	527.1908	NEUTRAL	C32H27F2NO4	Cc1ccccc1N2[C@@H]([C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C2=O)c5ccc6OCOc6c5
523593	CHEMBL487545		0	578.44	7.05	49.77	3	1	2	8	N	13.27		6.69	6.69	4	38	.23	4	1	1	577.1064	NEUTRAL	C31H26BrF2NO3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N2c5ccc(Br)cc5
523594	CHEMBL467097		0	622.45	6.81	68.23	5	1	2	8	N	13.27		7.71	7.71	4	41	.22	6	1	1	621.0962	NEUTRAL	C32H26BrF2NO5	COc1ccc(cc1)N2[C@@H]([C@@H](CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)C2=O)c5cc6OCOc6cc5Br
523652	CHEMBL520070		0	448.94	5.09	58.64	3	1	1	7	N	13.87		6.41	6.41	3	32	.51	5	1	1	448.1554	NEUTRAL	C26H25ClN2O3	COc1ccc(cc1)[C@@H]2[C@@H](CCC(=O)Nc3ccc(Cl)cc3)C(=O)N2c4ccc(C)cc4
524584	CHEMBL527581		0	455.03	3.71	106.94	4	0	0	13	N		1.74	4.21	4.21	2	29	.34	5	0	0	454.1152	NEUTRAL	C21H27ClN2O3S2	[O-][S+](Cc1nccs1)[C@@H]2CC(=O)N2CCOCCCCCCc3ccc(Cl)cc3
526162	CHEMBL587966		0	437.46	4.39	57.23	5	0	0	8	N			4.08	4.08	3	32	.49	6	0	0	437.1639	NEUTRAL	C25H24FNO5	COc1cc(cc(OC)c1OC)C2C(Oc3ccccc3)C(=O)N2Cc4ccc(F)cc4
526376	CHEMBL529682		0	294.35	2.64	58.2	2	2	0	3	Y	12.57		2.42	2.42	2	22	.86	4	2	0	294.1368	NEUTRAL	C18H18N2O2	Cc1ccc(C(=O)NC2C(NC2=O)c3ccccc3)c(C)c1
1055984	CHEMBL1641704		0	398.8	3.02	109.19	6	0	0	6	N		1.31	2.08	2.08	3	28	.21	9	0	0	398.0894	NEUTRAL	C18H15ClN6O3	[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34
1055985	CHEMBL1641705		0	398.8	3.02	109.19	6	0	0	6	N		1.31	1.75	1.75	3	28	.21	9	0	0	398.0894	NEUTRAL	C18H15ClN6O3	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34
1055986	CHEMBL1641706		0	383.83	3.11	72.61	5	0	0	6	N		1.31	2.35	2.35	3	27	.37	7	0	0	383.1149	NEUTRAL	C19H18ClN5O2	COc1ccccc1C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34
1055987	CHEMBL1641707		0	383.83	3.11	72.61	5	0	0	6	N		1.31	2.04	2.04	3	27	.37	7	0	0	383.1149	NEUTRAL	C19H18ClN5O2	COc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\CCn3nnc4ccccc34
1060311	CHEMBL1645232		0	248.26	-4.09	130.6	5	1	0	1	N	2.37	6.56	.96	-2.37	0	16	.47	7	3	0	248.0467	ACID	C8H12N2O5S	CC1(C)[C@@H](N2[C@@H]([C@H]([NH3+])C2=O)S1(=O)=O)C(=O)[O-]
1060318	CHEMBL1645239		0	292.31	-4.58	150.83	6	2	0	3	N	2.5	7.98	-.54	-3.06	0	19	.5	8	4	0	292.0729	ACID	C10H16N2O6S	CC1(C)[C@@H](N2[C@@H]([C@H]([C@@H](O)C[NH3+])C2=O)S1(=O)=O)C(=O)[O-]
1060319	CHEMBL1645240		0	439.52	3.74	89.13	5	0	0	7	N			3.92	3.92	2	31	.37	6	0	0	439.1453	NEUTRAL	C24H25NO5S	CC1(C)[C@@H](N2[C@@H]([C@H](CC=C)C2=O)S1(=O)=O)C(=O)OC(c3ccccc3)c4ccccc4
1060442	CHEMBL1645359		0	262.28	-4.07	130.6	5	1	0	2	N	2.41	8.73	-.04	-2.55	0	17	.51	7	3	0	262.0623	ZWITTERION	C9H14N2O5S	CC1(C)[C@@H](N2[C@@H]([C@H](C[NH3+])C2=O)S1(=O)=O)C(=O)[O-]
1061452	CHEMBL1650032		0	535.57	2.28	248.67	10	3	1	9	N	1.98		1.85	-2.9	2	35	.18	11	3	1	535.0178	ACID	C21H17N3O8S3	OC(=O)C1=C(CSc2ccc(c(c2)C(=O)O)[N+](=O)[O-])CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13
1062842	CHEMBL1650818	Coactabs | Ro-109071 | Amdinocillin Pivoxil | Pivmecillinam HCl | Pivmecillinam	0	439.57	2.78	113.81	8	0	0	8	N		8.11	1.38	.62	0	30	.19	8	0	0	439.2141	NEUTRAL	C21H33N3O5S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O
1066078	CHEMBL1652606	Ceftobiprole Medocaril | BAL5788-001 | BAL-5788 | Ro-655788	0	690.66	-.93	310.02	16	4	2	9	N	2.46		0	-3.78	1	47	.06	19	5	1	690.1162	ACID	C26H26N8O11S2	CC1=C(COC(=O)N2CC[C@H](C2)N3CC\C(=C/C4=C(N5[C@H](SC4)[C@H](NC(=O)\C(=N\O)\c6nsc(N)n6)C5=O)C(=O)O)\C3=O)OC(=O)O1
1067033	CHEMBL1668383		0	554.59	3.75	102.45	8	0	1	8	N		3.72	3.98	3.98	3	41	.24	9	0	0	554.2053	NEUTRAL	C32H30N2O7	CCOC(=O)[C@@H]1[C@H](CN(C)C12C(=O)c3ccccc3C2=O)[C@H]4[C@@H](Oc5ccccc5)C(=O)N4c6ccc(OC)cc6
1067034	CHEMBL1668384		0	538.59	3.72	93.22	7	0	1	7	N		3.72	3.89	3.89	3	40	.26	8	0	0	538.2104	NEUTRAL	C32H30N2O6	CCOC(=O)[C@@H]1[C@H](CN(C)C12C(=O)c3ccccc3C2=O)[C@H]4[C@H](C(=O)N4c5ccc(OC)cc5)c6ccccc6
1067035	CHEMBL1668385		0	580.63	4.24	102.44	8	0	1	8	N		3.68	4.66	4.66	3	43	.22	9	0	0	580.221	NEUTRAL	C34H32N2O7	CCOC(=O)[C@@H]1[C@H](C2CCCN2C13C(=O)c4ccccc4C3=O)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7
1067036	CHEMBL1668386		0	564.63	4.21	93.22	7	0	1	7	N		3.68	4.57	4.57	3	42	.24	8	0	0	564.226	NEUTRAL	C34H32N2O6	CCOC(=O)[C@@H]1[C@H](C2CCCN2C13C(=O)c4ccccc4C3=O)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7
1067037	CHEMBL1668387		0	541.59	3.24	97.41	7	1	1	8	N		4.82	2.77		3	40	.35	9	1	0	541.2213	NEUTRAL	C31H31N3O6	CCOC(=O)[C@@H]1[C@H](CN(C)[C@]12C(=O)Nc3ccccc23)[C@H]4[C@@H](Oc5ccccc5)C(=O)N4c6ccc(OC)cc6
1067038	CHEMBL1668388		0	525.59	3.22	88.18	6	1	1	7	N		4.82	2.68	2.68	3	39	.38	8	1	0	525.2264	NEUTRAL	C31H31N3O5	CCOC(=O)[C@@H]1[C@H](CN(C)[C@]12C(=O)Nc3ccccc23)[C@H]4[C@H](C(=O)N4c5ccc(OC)cc5)c6ccccc6
1067039	CHEMBL1668389		0	567.63	3.73	97.41	7	1	1	8	N		4.78	3.45	3.45	3	42	.33	9	1	0	567.2369	NEUTRAL	C33H33N3O6	CCOC(=O)[C@@H]1[C@H](C2CCCN2[C@]13C(=O)Nc4ccccc34)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7
1067040	CHEMBL1668390		0	551.63	3.71	88.18	6	1	1	7	N		4.78	3.36	3.36	3	41	.36	8	1	0	551.242	NEUTRAL	C33H33N3O5	CCOC(=O)[C@@H]1[C@H](C2CCCN2[C@]13C(=O)Nc4ccccc34)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7
1067041	CHEMBL1668391		0	576.64	4.77	85.38	7	0	1	8	N		4.97	4.92	4.92	4	43	.22	8	0	0	576.226	NEUTRAL	C35H32N2O6	CCOC(=O)[C@@H]1[C@H](CN(C)[C@@]12C(=O)c3cccc4cccc2c34)[C@H]5[C@@H](Oc6ccccc6)C(=O)N5c7ccc(OC)cc7
1067042	CHEMBL1668392		0	560.64	4.75	76.15	6	0	1	7	N		4.97	4.83	4.83	4	42	.24	7	0	0	560.2311	NEUTRAL	C35H32N2O5	CCOC(=O)[C@@H]1[C@H](CN(C)[C@@]12C(=O)c3cccc4cccc2c34)[C@H]5[C@H](C(=O)N5c6ccc(OC)cc6)c7ccccc7
1067043	CHEMBL1668393		0	602.68	5.26	85.38	7	0	2	8	N		7.74	5.92	5.42	4	45	.2	8	0	1	602.2417	NEUTRAL	C37H34N2O6	CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c4ccc(OC)cc4)N5CCCC5[C@@]16C(=O)c7cccc8cccc6c78
1067044	CHEMBL1668394		0	586.68	5.23	76.14	6	0	2	7	N		7.74	5.91	5.41	4	44	.22	7	0	1	586.2468	NEUTRAL	C37H34N2O5	CCOC(=O)[C@@H]1[C@@H]([C@H]2[C@H](C(=O)N2c3ccc(OC)cc3)c4ccccc4)N5CCCC5[C@@]16C(=O)c7cccc8cccc6c78
1076721	CHEMBL1688834		0	1983.26																		1980.5009		C87H95Cl3N16O28S2	CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@@H](NC6=O)C(=O)NCCCO\N=C(/C(=O)N[C@H]9[C@H]%10SCC(=C(N%10C9=O)C(=O)[O-])C[n+]%11ccccc%11)\c%12nc(N)sc%12Cl)c3O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O[C@H]%14C[C@](C)(N)[C@H](O)[C@H](C)O%14)c(Cl)c2
1077403	CHEMBL1689069	Cefuzonam | Cefuzonam Sodium	0	513.59	.11	280.07	12	3	2	8	N	2.64	1.7	.19	-3.56	2	32	.18	12	4	1	513.0017	ACID	C16H15N7O5S4	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)\c4csc(N)n4
1078023	CHEMBL1689460		0	2289.74																		2288.0945		C107H157N25O25S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc7ccc(CCC(=O)N8CCC8=O)cc7
1078024	CHEMBL1689461		0	2119.53																		2117.9889		C99H143N23O23S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078025	CHEMBL1689462		0	919.98	-2.56	349.51	13	11	3	22	N	4.01	13.35	-3.52	-6.02	2	66	.03	23	12	2	919.4188	ZWITTERION	C43H57N11O12	NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
1078026	CHEMBL1689463		0	2218.57																		2216.9846		C102H144N24O26S3	CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N3)C(=O)N
1078027	CHEMBL1689464		0	2242.62																		2241.0751		C106H152N24O26S2	CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc8ccccc8)NC(=O)C)C(C)C)C(C)C)[C@@H](C)O
1078028	CHEMBL1689465		0	2186.51																		2185.0125		C102H144N24O26S2	CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C1=O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc8ccccc8)NC(=O)C)C(C)C)C(C)C)[C@@H](C)O
1078029	CHEMBL1689466		0	2147.5																		2145.9475		C99H139N23O25S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc1ccc(CCC(=O)N2CCC2=O)cc1)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N3)C(C)C)C(=O)N
1078030	CHEMBL1689467		0	2180.57																		2178.9941		C101H146N22O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)C(=O)N1)C(C)C)C(=O)N
1078031	CHEMBL1689468		0	2220.59																		2219.0002		C102H146N24O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N1)C(C)C)C(=O)N
1078032	CHEMBL1689469		0	2204.55																		2202.9689		C101H142N24O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078033	CHEMBL1689470		0	2216.6																		2215.0053		C103H146N24O25S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078034	CHEMBL1689471		0	2218.57																		2216.9846		C102H144N24O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078035	CHEMBL1689472		0	2131.5																		2129.9737		C96H143N23O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)N1)C(C)C)C(=O)N
1078036	CHEMBL1689473		0	2203.6																		2202.0101		C103H147N23O25S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CCCCNC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078037	CHEMBL1689474		0	2218.57																		2216.9846		C102H144N24O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078038	CHEMBL1689475		0	2202.62																		2201.026		C103H148N24O24S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)[C@H](Cc4ccccc4)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078039	CHEMBL1689476		0	2170.53																		2168.9846		C98H144N24O26S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N6CCC[C@H]6C(=O)N[C@@H](Cc7cnc[nH]7)C(=O)N1)C(C)C)C(=O)N
1078040	CHEMBL1689477		0	2147.5																		2145.9475		C99H139N23O25S3	CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)COCC(=O)Nc3ccc(CCC(=O)N4CCC4=O)cc3)C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N1)C(C)C)C(=O)N
1078042	CHEMBL1689479		0	2264.58																		2263.0343		C106H146N26O26S2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)C)C(C)C
1078043	CHEMBL1689480		0	2264.58																		2263.0343		C106H146N26O26S2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)C)C(C)C
1078044	CHEMBL1689481		0	2521.83																		2520.1355		C116H161N29O31S2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc9ccccc9)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(C)C
1078045	CHEMBL1689482		0	2606.93																		2605.1882		C120H168N30O32S2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc9ccccc9)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(C)C
1078046	CHEMBL1689483		0	2530.87																		2529.1821		C116H168N28O32S2	CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)COCC(=O)Nc5ccc(CCC(=O)N6CCC6=O)cc5)NC1=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)NC(C)(C)C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc7ccccc7)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)C)C(C)C
1078488	CHEMBL1697720	Aztreonam E-Isomer	0	433.46	-.55	228.96	10	4	0	7	N	-.24	2.42	-.82	-5.56	1	28	.24	12	5	1	433.0726	ACID	C14H19N5O7S2	C[C@H]1[C@H](NC(=O)\C(=N\CC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
1078546	CHEMBL1697786	CCI-23628 | Cefuroxime Pivoxetil	0	568.55	.36	223.58	12	2	2	14	N	8.3		2.53	2.48	1	39	.1	15	3	1	568.1475	NEUTRAL	C23H28N4O11S	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C(C)(C)OC)COC(=O)N)/c3occc3
1078578	CHEMBL1697829	Ceftezole | Ceftezole Sodium	0	440.48	-1.59	234.92	11	2	1	7	N	2.6	.45	-.76	-4.47	2	28	.37	12	2	1	440.0144	ACID	C13H12N8O4S3	OC(=O)C1=C(CSc2nncs2)CS[C@@H]3[C@H](NC(=O)Cn4cnnn4)C(=O)N13
1079224	CHEMBL1698493		0	298.4	1.85	83.94	5	1	0	7	N		6.45	3.15	3.11	0	20	.57	5	1	0	298.1351	NEUTRAL	C14H22N2O3S	CCCN[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCCC)C
1081203	CHEMBL1700472		0	365.47	2.69	36.02	4	0	0	5	N		7.57	2.04	1.58	2	27	.76	5	0	0	365.2103	NEUTRAL	C22H27N3O2	COc1ccc(cc1)N2C(C(CN3CCN(C)CC3)C2=O)c4ccccc4
1081589	CHEMBL1700858	Cefaloram | Cephaloram	0	390.41	.45	138.3	7	2	0	7	N	2.68		.36	-3.35	1	27	.51	8	2	0	390.0886	ACID	C18H18N2O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)O
1082781	CHEMBL1702050		0	316.35	3.07	42.43	3	0	0	4	N		4.94	3.21	3.21	3	24	.7	4	0	0	316.1212	NEUTRAL	C20H16N2O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4ccncc4
1083869	CHEMBL1703138		0	446.52	1.61	127.31	7	1	0	9	N	13.64		2.26	2.26	1	31	.45	8	1	0	446.1512	NEUTRAL	C22H26N2O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)OC(C)(C)C
1088578	CHEMBL1707847		0	309.36	2.92	46.61	3	0	0	5	N			2.99	2.99	2	23	.63	4	0	0	309.1365	NEUTRAL	C19H19NO3	CC(=O)OC1C(N(Cc2ccccc2)C1=O)c3ccc(C)cc3
1089803	CHEMBL1709072		0	308.37	2.84	49.41	2	1	0	4	N	13.35	1.73	1.29	1.29	2	23	.88	4	1	0	308.1525	NEUTRAL	C19H20N2O2	Cc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccccc3
1090325	CHEMBL1709594		0	316.35	3.07	42.43	3	0	0	4	N		4.55	3.26	3.26	3	24	.7	4	0	0	316.1212	NEUTRAL	C20H16N2O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4cccnc4
1091900	CHEMBL1711169		0	350.39	.92	121.24	6	2	0	5	N	2.44		1.94	-1.79	1	24	.76	7	2	0	350.0936	ACID	C16H18N2O5S	CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
1093290	CHEMBL1712559		0	366.41	4.41	42.43	3	0	0	4	N		4.25	4.34	4.34	4	28	.5	4	0	0	366.1368	NEUTRAL	C24H18N2O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4cnc5ccccc5c4
1093417	CHEMBL1712686		0	237.3	3.17	20.31	1	0	0	2	N			3.53	3.53	2	18	.74	2	0	0	237.1154	NEUTRAL	C16H15NO	C[C@@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3
1094219	CHEMBL1713488		0	404.48	1.23	121.24	6	2	0	7	N	13.67		1.99	1.99	1	28	.52	7	2	0	404.1406	NEUTRAL	C20H24N2O5S	CC(C)(C)OC(=O)C1=C(CO)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12
1094766	CHEMBL1714035		0	238.28	2.01	33.2	2	0	0	2	Y		4.94	2.51	2.51	2	18	.75	3	0	0	238.1106	NEUTRAL	C15H14N2O	C[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccncc3
1098065	CHEMBL1717334		0	481.78	1.84	111.99	5	1	0	7	N	13.28		1.78	1.78	1	29	.36	7	1	0	480.008	NEUTRAL	C18H19Cl3N2O5S	CC1(C)C(N2C(C(NC(=O)Cc3ccccc3)C2=O)[S+]1[O-])C(=O)OCC(Cl)(Cl)Cl
1099091	CHEMBL1718360		0	316.35	3.07	42.43	3	0	0	4	N		6.29	3.83	3.8	3	24	.7	4	0	0	316.1212	NEUTRAL	C20H16N2O2	O=C1[C@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccccc4
1101770	CHEMBL1721039		0	467.49	2.87	146.82	7	1	0	8	N	13.73		2.37	2.37	2	33	.27	9	1	0	467.1151	NEUTRAL	C23H21N3O6S	CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)OCc4ccc(cc4)[N+](=O)[O-]
1102362	CHEMBL1721631		0	420.5	-5.34	195.74	8	5	0	7	N	4.27	9.42	-3.26	-5.76	0	27	.25	10	6	1	420.1137	ZWITTERION	C15H24N4O6S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](CN[S+](=O)(N)[O-])C3
1106371	CHEMBL1725640		0	317.34	1.92	55.32	4	0	0	4	N		6.29	2.81	2.78	3	24	.69	5	0	0	317.1164	NEUTRAL	C19H15N3O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccncc4
1120289	CHEMBL1741403		0	301.36	-3.22	138.03	6	3	0	3	N	2.44	8.14	.51	-2.21	0	20	.47	7	4	0	301.1096	ACID	C12H19N3O4S	CC(C)(N)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](N2C1=O)C(=O)O
1141157	CHEMBL1766127		0	425.52	4.8	57.23	5	0	0	7	N			5.21	5.21	2	31	.6	6	0	0	425.2202	NEUTRAL	C25H31NO5	COc1ccc(cc1)[C@@H]2C(C3CCCCC3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141160	CHEMBL1766130		0	425.5	4.09	85.47	5	0	0	7	N			3.16	3.16	3	30	.53	6	0	0	425.1297	NEUTRAL	C23H23NO5S	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4
1141161	CHEMBL1766131		0	439.52	4.12	85.47	5	0	0	8	N			4.06	4.06	3	31	.49	6	0	0	439.1453	NEUTRAL	C24H25NO5S	COc1ccc(cc1)[C@@H]2C(Cc3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141162	CHEMBL1766132		0	445.53	5.01	76.23	4	0	1	6	N			4.2	4.2	4	32	.39	5	0	1	445.1348	NEUTRAL	C26H23NO4S	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4ccc5ccccc5c4
1141163	CHEMBL1766133		0	445.53	5.01	76.23	4	0	1	6	N			4.2	4.2	4	32	.39	5	0	1	445.1348	NEUTRAL	C26H23NO4S	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4cccc5ccccc45
1141164	CHEMBL1766134		0	401.5	3.95	104.47	4	0	0	6	N			3.31	3.31	3	27	.58	5	0	0	401.0755	NEUTRAL	C20H19NO4S2	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3cccs3)c4cccs4
1141165	CHEMBL1766135		0	470.49	3.98	131.29	7	0	0	8	N			3.11	3.11	3	33	.28	9	0	0	470.1148	NEUTRAL	C23H22N2O7S	COc1cc(cc(OC)c1OC)N2[C@@H](C(C2=O)c3cccs3)c4ccc(OC)c(c4)[N+](=O)[O-]
1141166	CHEMBL1766136		0	469.53	5.04	57.23	5	0	1	7	N			4.81	4.81	4	35	.36	6	0	1	469.1889	NEUTRAL	C29H27NO5	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc5ccccc45
1141167	CHEMBL1766137		0	469.53	5.04	57.23	5	0	1	7	N			4.81	4.81	4	35	.36	6	0	1	469.1889	NEUTRAL	C29H27NO5	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc5ccccc5c4
1141168	CHEMBL1766138		0	472.53	4.92	62.16	5	0	0	7	N			3.92	3.92	4	35	.36	7	0	0	472.1998	NEUTRAL	C28H28N2O5	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc5ccccc5n4C
1141274	CHEMBL1766243		0	409.43	3.24	70.37	5	0	0	7	N			3.51	3.51	3	30	.56	7	0	0	409.1525	NEUTRAL	C23H23NO6	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cocc4
1141275	CHEMBL1766244		0	425.5	3.79	85.47	5	0	0	7	N			3.35	3.35	3	30	.54	6	0	0	425.1297	NEUTRAL	C23H23NO5S	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccsc4
1141276	CHEMBL1766245		0	439.52	4.23	85.47	5	0	0	7	N			3.34	3.34	3	31	.51	6	0	0	439.1453	NEUTRAL	C24H25NO5S	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(C)s4
1141277	CHEMBL1766246		0	475.56	5.28	85.47	5	0	1	7	N			4.54	4.54	4	34	.34	6	0	1	475.1453	NEUTRAL	C27H25NO5S	COc1ccc(cc1)[C@@H]2C(C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc5ccccc5s4
1141278	CHEMBL1766247		0	441.5	3.84	105.7	6	1	0	7	N	9.67		2.51	2.51	3	31	.56	7	1	0	441.1246	NEUTRAL	C23H23NO6S	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4
1141279	CHEMBL1766248		0	441.5	3.55	105.7	6	1	0	7	N	9.67		2.71	2.7	3	31	.56	7	1	0	441.1246	NEUTRAL	C23H23NO6S	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccsc4
1141280	CHEMBL1766249		0	440.51	3.34	111.49	6	1	0	7	N		4.19	2.32	2.32	3	31	.45	7	2	0	440.1406	NEUTRAL	C23H24N2O5S	COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4
1141281	CHEMBL1766250		0	439.46	2.72	90.6	6	1	0	8	N	13.45		3.27	3.27	3	32	.54	8	1	0	439.1631	NEUTRAL	C24H25NO7	COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3cocc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141282	CHEMBL1766251		0	455.52	3.47	105.7	6	1	0	8	N	12.84		3.03	3.03	3	32	.52	7	1	0	455.1403	NEUTRAL	C24H25NO6S	COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141283	CHEMBL1766252		0	455.52	3.28	105.7	6	1	0	8	N	13.45		3.54	3.54	3	32	.52	7	1	0	455.1403	NEUTRAL	C24H25NO6S	COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3ccsc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141284	CHEMBL1766253		0	469.55	3.61	105.7	6	1	0	8	N	12.86		3.21	3.21	3	33	.51	7	1	0	469.1559	NEUTRAL	C25H27NO6S	COc1ccc(cc1)[C@@H]2[C@@H](C(O)c3ccc(C)s3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141285	CHEMBL1766254		0	453.51	3.97	102.54	6	0	0	8	N	5.46		3.09	1.25	3	32	.29	7	0	0	453.1246	ACID	C24H23NO6S	COc1ccc(cc1)[C@@H]2[C@@H](C(=O)c3cccs3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1141286	CHEMBL1766255		0	453.51	3.68	102.54	6	0	0	8	N	5.48		3.09	1.27	3	32	.29	7	0	0	453.1246	ACID	C24H23NO6S	COc1ccc(cc1)[C@@H]2[C@@H](C(=O)c3ccsc3)C(=O)N2c4cc(OC)c(OC)c(OC)c4
1161245	CHEMBL1800183		0	320.37	-1.67	127.43	6	3	0	6	N	-.99	10.69	-1.77	-4.27	0	21	.31	9	3	0	320.1154	ZWITTERION	C11H20N4O5S	CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161935	CHEMBL1800866		0	346.4	-1.22	118.64	6	2	0	2	N	-.45	9.58	-1.17	-3.67	0	23	.48	9	2	0	346.1311	ZWITTERION	C13H22N4O5S	CN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
1161936	CHEMBL1800867		0	360.43	-4.82	118.23	5	1	0	2	N	-.43		-4.91	-4.31	0	24	.3	9	1	0	360.1467	ACID	C14H24N4O5S	C[N+]1(C)CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-]
1161937	CHEMBL1800868		0	376.43	-1.76	138.87	7	3	0	4	N	-.42	8.71	-1.87	-4.4	0	25	.39	10	3	0	376.1417	ZWITTERION	C14H24N4O6S	OCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
1161938	CHEMBL1800869		0	390.46	-1.7	138.87	7	3	0	5	N	-.42	9.11	-1.81	-4.31	0	26	.38	10	3	0	390.1573	ZWITTERION	C15H26N4O6S	OCCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
1161939	CHEMBL1800870		0	375.44	-2.05	144.66	7	3	0	4	N	-.42	10.21	-.74	-3.29	0	25	.38	10	4	0	375.1576	ZWITTERION	C14H25N5O5S	NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
1161940	CHEMBL1800871		0	403.5	-1.08	121.88	7	2	0	5	N	-.42	9.55	-.99	-3.5	0	27	.44	10	2	0	403.1889	ZWITTERION	C16H29N5O5S	CN(C)CCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O
1161941	CHEMBL1800872		0	192.19	-1.71	95.09	5	2	0	1	N	-.81	7.6	-1.37	-4.11	0	12	.38	6	2	0	192.0205	ACID	C5H8N2O4S	OS(=O)(=O)N1[C@@H]2CCN[C@@H]2C1=O
1161942	CHEMBL1800873		0	235.22	-2.12	129.38	5	2	0	1	N	-.72		-2.18	-5.68	0	15	.4	8	3	0	235.0263	ACID	C6H9N3O5S	NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161943	CHEMBL1800874		0	277.3	-1.19	115.4	5	2	0	2	N	-.99		-.98	-4.48	0	18	.49	8	2	0	277.0732	ACID	C9H15N3O5S	CC(C)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161944	CHEMBL1800875		0	320.37	-1.71	118.64	6	2	0	5	N	-.45	9.62	-1.8	-4.31	0	21	.35	9	2	0	320.1154	ZWITTERION	C11H20N4O5S	CN(C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161945	CHEMBL1800876		0	334.39	-1.13	118.64	6	2	0	6	N	-.42	9.72	-1.34	-3.85	0	22	.36	9	2	0	334.1311	ZWITTERION	C12H22N4O5S	CN(C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161946	CHEMBL1800877		0	348.42	-.68	118.64	6	2	0	7	N	-.99	9.75	-.91	-3.41	0	23	.36	9	2	0	348.1467	ZWITTERION	C13H24N4O5S	CN(C)CCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1161947	CHEMBL1800878		0	306.34	-2.25	127.43	6	3	0	5	N	-.99	10.57	-2.18	-4.68	0	20	.3	9	3	0	306.0998	ZWITTERION	C10H18N4O5S	CNCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
1165312	CHEMBL1807625		0	290.32	3.82	70.06	3	0	0	4	N			4.41	4.41	2	22	.37	5	0	0	290.1168	NEUTRAL	C17H14N4O	[N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccccc3
1165313	CHEMBL1807626		0	304.35	4.31	70.06	3	0	0	4	N			5.48	5.48	2	23	.37	5	0	0	304.1324	NEUTRAL	C18H16N4O	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N=[N+]=[N-])C2=O
1165314	CHEMBL1807627		0	324.76	4.48	70.06	3	0	0	4	N			4.47	4.47	2	23	.36	5	0	0	324.0778	NEUTRAL	C17H13ClN4O	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N=[N+]=[N-])C2=O
1165315	CHEMBL1807628		0	296.37	4.1	70.06	3	0	0	4	N			3.64	3.64	1	22	.36	5	0	0	296.1637	NEUTRAL	C17H20N4O	[N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O
1165316	CHEMBL1807629		0	304.35	3.83	70.06	3	0	0	5	N			2.92	2.92	2	23	.37	5	0	0	304.1324	NEUTRAL	C18H16N4O	[N-]=[N+]=N[C@H]1[C@@H](\C=C\c2ccccc2)N(Cc3ccccc3)C1=O
1165317	CHEMBL1807630		0	298.77	2.89	46.33	2	1	0	3	Y		5.92	3.39	3.39	2	21	.89	3	2	0	298.0873	NEUTRAL	C17H15ClN2O	N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(Cl)cc3
1165318	CHEMBL1807631		0	270.37	2.51	46.33	2	1	0	3	Y		7.68	3.1	2.65	1	20	.86	3	2	0	270.1732	NEUTRAL	C17H22N2O	N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O
1165319	CHEMBL1807632		0	278.35	2.71	46.33	2	1	0	3	Y		6.23	4.39	4.39	2	21	.88	3	2	0	278.1419	NEUTRAL	C18H18N2O	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N)C2=O
1165320	CHEMBL1807633		0	264.32	2.23	46.33	2	1	0	3	Y		6.64	3.33	3.33	2	20	.86	3	2	0	264.1263	NEUTRAL	C17H16N2O	N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccccc3
1165321	CHEMBL1807634		0	446.46	3.81	103.61	7	0	0	8	N			5.78	5.78	3	33	.38	9	0	0	446.159	NEUTRAL	C24H22N4O5	COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C2=O)c4ccc(C)cc4)c1C(=O)OC
1165322	CHEMBL1807635		0	438.48	3.6	103.61	7	0	0	8	N			4.06	4.06	2	32	.46	9	0	0	438.1903	NEUTRAL	C23H26N4O5	COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C4CCCCC4)C2=O)c1C(=O)OC
1165323	CHEMBL1807636		0	466.87	3.98	103.61	7	0	0	8	N			4.77	4.77	3	33	.37	9	0	0	466.1044	NEUTRAL	C23H19ClN4O5	COC(=O)c1nnn([C@H]2[C@@H](\C=C\c3ccccc3)N(C2=O)c4ccc(Cl)cc4)c1C(=O)OC
1165437	CHEMBL1807749		0	392.45	4.84	51.02	3	0	0	5	N			6.42	6.42	4	30	.46	5	0	0	392.1637	NEUTRAL	C25H20N4O	O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1c3ccccc3)n4cc(nn4)c5ccccc5
1165438	CHEMBL1807750		0	398.5	5.12	51.02	3	0	1	5	N			5.64	5.64	3	30	.56	5	0	1	398.2107	NEUTRAL	C25H26N4O	O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1C3CCCCC3)n4cc(nn4)c5ccccc5
1165439	CHEMBL1807751		0	426.9	5.5	51.02	3	0	1	5	N			6.48	6.48	4	31	.4	5	0	1	426.1247	NEUTRAL	C25H19ClN4O	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(nn4)c5ccccc5
1165440	CHEMBL1807752		0	406.48	5.32	51.02	3	0	1	5	N			7.48	7.48	4	31	.42	5	0	1	406.1794	NEUTRAL	C26H22N4O	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(nn4)c5ccccc5
1173329	CHEMBL1823240		0	553.63	2.45	147.62	8	1	1	12	N	13.52		4.4	4.4	2	39	.24	10	1	0	553.1883	NEUTRAL	C28H31N3O7S	CCOC(=O)CN(COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)c4ccccc4
1173513	CHEMBL1823422		0	689.56	4.29	173.65	9	1	1	12	N	11.09		5.99	5.99	3	46	.17	12	1	1	688.1161	NEUTRAL	C31H30Cl2N4O8S	CCOC(=O)CN(COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(C)onc3c4c(Cl)cccc4Cl)C2=O)C(=O)c5ccccc5
624296	CHEMBL1095930	Ceftin | Zinnat | CCI-15641 | Cefuroxime Axetil	4	510.47	-.18	214.35	11	2	2	12	N	8.31		1.93	1.88	1	35	.12	14	3	1	510.1057	NEUTRAL	C20H22N4O10S	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OC(C)OC(=O)C)COC(=O)N)\c3occc3
626740	CHEMBL1095332		0	569.63	3.5	138.39	7	1	1	8	N	12.26		6.46	6.46	3	41	.25	9	1	0	569.1621	NEUTRAL	C31H27N3O6S	CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)N[C@H](C(=O)OCc5ccccc5)c6ccccc6
626741	CHEMBL1098716		0	507.56	2.27	138.39	7	1	1	7	N	12.81		5.27	5.27	2	36	.35	9	1	0	507.1464	NEUTRAL	C26H25N3O6S	C[C@H](NC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C(=O)OCc5ccccc5
626742	CHEMBL1097721		0	493.53	1.78	138.39	7	1	0	7	N	12.65		4.92	4.92	2	35	.35	9	1	0	493.1308	NEUTRAL	C25H23N3O6S	CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCC(=O)OCc5ccccc5
626821	CHEMBL1098065		0	435.5	2.08	112.09	5	1	0	4	N			5.18	5.18	2	31	.58	7	1	0	435.1253	NEUTRAL	C23H21N3O4S	CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc5ccccc5
626822	CHEMBL1095660		0	387.45	1.22	112.09	5	1	0	3	N			4.32	4.32	1	27	.62	7	1	0	387.1253	NEUTRAL	C19H21N3O4S	CC(C)NC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)c4ccccc4C3=O)C2=O
626823	CHEMBL1095661		0	604.07	4.14	129.6	7	0	1	8	N			4.57	4.57	3	42	.09	9	0	0	603.1231	NEUTRAL	C31H26ClN3O6S	CC1(C)SN([C@H](C(=O)OCc2ccccc2)c3ccccc3)C(=O)[C@@H]1N4[C@@H](Cl)[C@H](N5C(=O)c6ccccc6C5=O)C4=O
626824	CHEMBL1096396		0	513.95	2.33	140.6	7	1	1	5	N	3.26		2.83	-.78	2	35	.21	9	1	0	513.0761	ACID	C24H20ClN3O6S	CC1(C)SN([C@H](C(=O)O)c2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O
626825	CHEMBL1096718		0	542	2.9	129.6	7	0	1	7	N			3.45	3.45	2	37	.13	9	0	0	541.1074	NEUTRAL	C26H24ClN3O6S	C[C@H](N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O)C(=O)OCc5ccccc5
626913	CHEMBL1096333		0	451.88	1.09	140.6	7	1	0	4	N	3.78		1.51	-1.88	1	30	.24	9	1	0	451.0605	ACID	C19H18ClN3O6S	C[C@H](N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O)C(=O)O
626914	CHEMBL1097403		0	527.98	2.42	129.6	7	0	1	7	N			3.09	3.09	2	36	.14	9	0	0	527.0918	NEUTRAL	C25H22ClN3O6S	CC1(C)SN(CC(=O)OCc2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O
626915	CHEMBL1097404		0	437.85	.61	140.6	7	1	0	4	N	3.75		1.15	-2.24	1	29	.24	9	1	0	437.0448	ACID	C18H16ClN3O6S	CC1(C)SN(CC(=O)O)C(=O)[C@@H]1N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O
626916	CHEMBL1097734		0	469.94	2.71	103.3	5	0	0	4	N			2.89	2.89	2	32	.23	7	0	0	469.0863	NEUTRAL	C23H20ClN3O4S	CC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N3[C@@H](Cl)[C@H](N4C(=O)c5ccccc5C4=O)C3=O
626979	CHEMBL1097465		0	421.9	1.86	103.3	5	0	0	3	N			2.09	2.09	1	28	.24	7	0	0	421.0863	NEUTRAL	C19H20ClN3O4S	CC(C)N1SC(C)(C)[C@@H](N2[C@@H](Cl)[C@H](N3C(=O)c4ccccc4C3=O)C2=O)C1=O
631047	CHEMBL1085887		0	205.21	.87	38.77	3	0	0	2	Y			-.69	-.69	1	15	.67	4	0	0	205.0739	NEUTRAL	C11H11NO3	O=C1CCN1Cc2ccc3OCOc3c2
633457	CHEMBL1086129		0																					C35H30N2O5Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccccc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633458	CHEMBL1086130		0																					C36H32N2O5Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(C)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633459	CHEMBL1086131		0																					C36H32N2O6Se	COc1ccc(cc1)[C@H]2[C@@H]3[C@H]4[C@@H]([C@@H](C[Se]c5ccccc5)N3O[C@@]26COc7ccccc7C6=O)C(=O)N4c8ccc(OC)cc8
633460	CHEMBL1086132		0																					C35H29ClN2O5Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Cl)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633461	CHEMBL1086133		0																					C35H29BrN2O5Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Br)cc5)[C@]6(COc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633462	CHEMBL1086134		0																					C36H32N2O4Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccccc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633463	CHEMBL1086135		0																					C37H34N2O4Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(C)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633464	CHEMBL1086136		0																					C37H34N2O5Se	COc1ccc(cc1)[C@H]2[C@@H]3[C@H]4[C@@H]([C@@H](C[Se]c5ccccc5)N3O[C@@]26CCc7ccccc7C6=O)C(=O)N4c8ccc(OC)cc8
633465	CHEMBL1086137		0																					C36H31ClN2O4Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Cl)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633466	CHEMBL1086138		0																					C36H31BrN2O4Se	COc1ccc(cc1)N2[C@H]3[C@H]4[C@H](c5ccc(Br)cc5)[C@]6(CCc7ccccc7C6=O)ON4[C@H](C[Se]c8ccccc8)[C@H]3C2=O
633534	CHEMBL1086373		0	324.76	3.2	53.43	3	1	0	2	N	4.74	9.91	3.47	2.56	3	23	.58	4	1	0	324.0666	ZWITTERION	C18H13ClN2O2	Oc1ccc(N2C(C(Cl)C2=O)c3ccccc3)c4cccnc14
633535	CHEMBL1082647		0	359.21	3.86	53.43	3	1	0	2	N	4.74	9.91	4.23	3.32	3	24	.56	4	1	0	358.0276	ZWITTERION	C18H12Cl2N2O2	Oc1ccc(N2C(C(Cl)C2=O)c3ccc(Cl)cc3)c4cccnc14
633536	CHEMBL1083294		0	342.75	3.4	53.43	3	1	0	2	N	4.74	9.91	3.75	2.84	3	24	.57	4	1	0	342.0571	ZWITTERION	C18H12ClFN2O2	Oc1ccc(N2C(C(Cl)C2=O)c3ccc(F)cc3)c4cccnc14
633537	CHEMBL1083295		0	403.66	3.95	53.43	3	1	0	2	N	4.74	9.91	4.5	3.59	3	24	.52	4	1	0	401.9771	ZWITTERION	C18H12BrClN2O2	Oc1ccc(N2C(C(Cl)C2=O)c3ccc(Br)cc3)c4cccnc14
633538	CHEMBL1083296		0	354.79	3.18	62.66	4	1	0	3	N	4.74	9.91	3.6	2.69	3	25	.58	5	1	0	354.0771	ZWITTERION	C19H15ClN2O3	COc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(O)c4ncccc34
633539	CHEMBL1083597		0	262.69	1.96	53.43	3	1	0	1	Y	4.74	9.91	2.21	1.08	2	18	.63	4	1	0	262.0509	ZWITTERION	C13H11ClN2O2	CC1C(Cl)C(=O)N1c2ccc(O)c3ncccc23
641323	CHEMBL1159784		0	428.4	.72	157.35	8	2	0	7	N	1.05		2.74	-.76	1	28	.48	9	2	0	428.0807	ACID	C17H21N2O7PS	COP(=O)(O)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O
642210	CHEMBL1160671		0	436.93	2.85	144.27	6	2	0	5	N	4.07	.9	1.01	-2.21	2	28	.69	6	2	0	436.0318	ACID	C19H17ClN2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(Cl)cc4
642211	CHEMBL1160672		0	326.39	.24	144.27	6	2	0	4	N	4.09	1.89	-1.85	-5.06	1	21	.76	6	2	0	326.0395	ACID	C13H14N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nccs3
642212	CHEMBL1160673		0	340.42	.52	144.27	6	2	0	4	N	4.09	2.32	-1.56	-4.77	1	22	.76	6	2	0	340.0551	ACID	C14H16N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(C)cs3
642213	CHEMBL1160674		0	376.45	1.86	144.27	6	2	0	4	N	4.09	.43	-.41	-3.62	2	25	.78	6	2	0	376.0551	ACID	C17H16N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc4ccccc4s3
642214	CHEMBL1160675		0	402.49	2.18	144.27	6	2	0	5	N	4.08	1.28	.33	-2.88	2	27	.73	6	2	0	402.0708	ACID	C19H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccccc4
642215	CHEMBL1160676		0	453.53	1.94	157.16	7	2	0	5	N	4.07	4.33	1.24	-1.98	3	31	.56	7	2	0	453.0817	ACID	C22H19N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc5ccncc5c4
642216	CHEMBL1160677		0	403.48	1.03	157.16	7	2	0	5	N	4.07	2.89	-.95	-4.18	2	27	.71	7	2	0	403.066	ACID	C18H17N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4cccnc4
642217	CHEMBL1160678		0	403.48	1.03	157.16	7	2	0	5	N	4.07	2.6	-1.1	-4.32	2	27	.71	7	2	0	403.066	ACID	C18H17N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccncc4
642218	CHEMBL1160679		0	402.49	2.05	144.27	6	2	0	5	N	4.08	1.58	0	-3.21	2	27	.73	6	2	0	402.0708	ACID	C19H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3ncc(s3)c4ccccc4
642219	CHEMBL1160680		0	368.47	1.64	144.27	6	2	0	6	N	4.09	2.38	-.54	-3.75	1	24	.73	6	2	0	368.0864	ACID	C16H20N2O4S2	CCCc1csc(SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O)n1
642220	CHEMBL1160681		0	354.44	.66	144.27	6	2	0	4	N	4.1	2.93	-1.34	-4.55	1	23	.76	6	2	0	354.0708	ACID	C15H18N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(C)c(C)s3
642221	CHEMBL1160682		0	417.5	1.44	170.29	7	3	0	5	N	4.08	3	-.87	-4.09	2	28	.49	7	4	0	417.0817	ACID	C19H19N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(N)cc4
642222	CHEMBL1160683		0	445.51	1.19	187.36	7	3	0	6	N	4.07	.77	-.68	-3.9	2	30	.56	8	4	0	445.0766	ACID	C20H19N3O5S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(cc4)C(=O)N
642223	CHEMBL1160684		0	416.51	2.67	144.27	6	2	0	5	N	4.08	1.46	.88	-2.34	2	28	.72	6	2	0	416.0864	ACID	C20H20N2O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)c4ccc(C)cc4
642282	CHEMBL1160743		0	323.34	1.61	77.84	4	2	0	3	N	4.36		-1.04	-3.97	2	24	.84	5	2	0	323.1158	ACID	C19H17NO4	CC(O)C1C2CC(=C(N2C1=O)C(=O)O)c3ccc4ccccc4c3
642309	CHEMBL1160770		0	363.36	2.21	90.98	4	2	0	3	N	4.33		-.12	-3.09	3	27	.7	6	2	0	363.1107	ACID	C21H17NO5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc4oc5ccccc5c4c3
642310	CHEMBL1160771		0	388.37	2.09	114.77	5	2	0	3	N	4.22		-.63	-3.68	3	29	.67	7	2	0	388.1059	ACID	C22H16N2O5	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C#N)c4oc5ccccc5c4c3
642311	CHEMBL1160772		0	406.39	1.21	134.07	5	3	0	4	N	4.28		-1.63	-4.62	3	30	.56	8	4	0	406.1165	ACID	C22H18N2O6	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C(=O)N)c4oc5ccccc5c4c3
642421	CHEMBL1160882		0	1092.08																		1091.3488		C60H54FN3O16	O[C@@H](CC[C@@H]1[C@H](N(C1=O)c2ccc(cc2)C#CCNC(=O)CCCCCNC(=O)c3ccc(C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)c7ccc(O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(=O)O)cc7)c9ccc(F)cc9
642908	CHEMBL1161369		0	320.36	-.35	116.03	6	2	0	5	N	4.23	5.33	-2.12	-5.13	1	22	.72	6	2	0	320.0831	ACID	C15H16N2O4S	CC(O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCc3ccncc3
642919	CHEMBL1161380		0	337.39	-.47	120.96	6	2	0	5	N	4.21	6.92	-1.7	-4.51	1	23	.7	7	2	0	337.1096	ACID	C15H19N3O4S	CC(O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)SCc3nccn3C
642975	CHEMBL1161436		0	485.66	3.29	200.87	7	2	0	10	N	2.68	.91	2.32	-1.39	1	30	.37	7	2	0	485.0571	ACID	C19H23N3O4S4	CCN(CC)C(=S)SCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O
642976	CHEMBL1161437		0	452.46	-.89	215.15	10	2	0	7	N	2.59		-1.27	-4.98	2	30	.39	12	2	1	452.0573	ACID	C16H16N6O6S2	Cc1oc(SCC2=C(N3C(SC2)C(NC(=O)Cc4noc(C)n4)C3=O)C(=O)O)nn1
642977	CHEMBL1161438		0	437.52	1.27	207.11	8	3	0	7	N	2.65	.71	0	-3.82	2	28	.42	9	3	0	437.0286	ACID	C16H15N5O4S3	OC(=O)C1=C(CSc2c[nH]nn2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13
642978	CHEMBL1161439		0	448.58	2.35	165.55	6	2	0	7	N	2.81		2.91	-.78	1	29	.48	6	2	0	448.0585	ACID	C20H20N2O4S3	OC(=O)C1=C(CSC2=CCC=CC2)CSC3C(NC(=O)Cc4cccs4)C(=O)N13
642979	CHEMBL1161440		0	503.64	3.38	206.67	7	2	1	7	N	2.7	.45	2.73	-.98	3	32	.36	7	2	0	503.0102	ACID	C21H17N3O4S4	OC(=O)C1=C(CSc2nc3ccccc3s2)CSC4C(NC(=O)Cc5cccs5)C(=O)N14
642980	CHEMBL1161441		0	437.45	-.55	217.8	10	3	0	7	N	2.65	.71	-1.42	-5.23	2	29	.37	12	3	1	437.0576	ACID	C15H15N7O5S2	Cc1onc(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4c[nH]nn4)n1
642981	CHEMBL1161442		0	531.43	1.31	209.14	9	2	1	7	N	2.62	.67	.96	-2.75	2	30	.3	10	2	0	529.95	ACID	C16H15BrN6O4S3	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(Br)c4cccs4)C3=O)C(=O)O
642983	CHEMBL1161444		0	384.49	1.18	165.55	6	2	0	6	N	2.72		.7	-3	1	24	.7	6	2	0	384.0272	ACID	C15H16N2O4S3	CSCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O
642984	CHEMBL1161445		0	468.53	-.33	230.24	10	2	0	7	N	2.6		-.77	-4.48	2	30	.4	11	2	1	468.0344	ACID	C16H16N6O5S3	Cc1onc(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4)n1
642985	CHEMBL1161446		0	364.37	-.13	141.47	7	3	0	6	N	2.76		-.25	-3.93	1	25	.6	8	3	0	364.0729	ACID	C16H16N2O6S	OCC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O
642986	CHEMBL1161447		0	338.34	-.7	150.93	7	2	0	4	N	3.12		-.59	-4.23	1	23	.69	9	2	0	338.0685	ACID	C13H14N4O5S	CC1=C(N2C(SC1)C(NC(=O)Cc3noc(C)n3)C2=O)C(=O)O
642987	CHEMBL1161448		0	338.4	1.12	140.25	5	2	0	4	N	3.13		.82	-2.81	1	22	.79	6	2	0	338.0395	ACID	C14H14N2O4S2	CC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O
642988	CHEMBL1161449		0	272.28	-3.75	135.23	7	2	0	4	N	2.59	4.88	-1.87	-5.55	0	18	.4	7	3	0	272.0467	ACID	C10H12N2O5S	CC(=O)OCC1=C(N2C(SC1)C(N)C2=O)C(=O)O
642990	CHEMBL1161451		0	214.24	-3.03	108.93	5	2	0	1	N	3.04	5	-1.6	-5.21	0	14	.45	5	3	0	214.0412	ACID	C8H10N2O3S	CC1=C(N2C(SC1)C(N)C2=O)C(=O)O
642991	CHEMBL1161452		0	411.45	.07	178.58	7	3	0	7	N	2.63		-.91	-4.62	1	27	.42	9	3	0	411.0559	ACID	C16H17N3O6S2	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)NCc3cccs3)C2=O)C(=O)O
642992	CHEMBL1161453		0	423.46	-.34	176.5	9	2	0	8	N	2.67	4.49	-.41	-4.11	1	28	.32	9	2	0	423.0559	ACID	C17H17N3O6S2	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CSc3ccncc3)C2=O)C(=O)O
642993	CHEMBL1161454		0	406.41	.25	147.54	8	2	0	8	N	2.67		.32	-3.39	1	28	.46	9	2	0	406.0835	ACID	C18H18N2O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O
642994	CHEMBL1161455		0	396.44	.41	166.55	7	2	0	7	N	2.68		.09	-3.62	1	26	.5	8	2	0	396.045	ACID	C16H16N2O6S2	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc3cccs3)C2=O)C(=O)O
642996	CHEMBL1161457		0	466.56	1.07	209.14	9	2	0	7	N	2.62	.67	.83	-2.88	2	30	.44	10	2	0	466.0552	ACID	C17H18N6O4S3	CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)c4cccs4
642997	CHEMBL1161458		0	452.53	.61	209.14	9	2	0	7	N	2.63	.67	.44	-3.28	2	29	.44	10	2	0	452.0395	ACID	C16H16N6O4S3	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)O
643000	CHEMBL1161461		0	349.4	-2.28	138.03	6	3	0	4	N	3.12	7.37	.48	-2.52	0	24	.39	7	4	0	349.1096	ACID	C16H19N3O4S	CC1=C(N2C(SC1)C(NC(=O)C(N)C3=CCC=CC3)C2=O)C(=O)O
643001	CHEMBL1161462		0	348.37	.97	121.24	6	2	0	5	N	3.12		1.05	-2.59	1	24	.77	7	2	0	348.078	ACID	C16H16N2O5S	CC1=C(N2C(SC1)C(NC(=O)COc3ccccc3)C2=O)C(=O)O
643004	CHEMBL1161465		0	468.59	1.49	219.57	8	2	0	7	N	2.61		.64	-3.08	2	29	.45	8	2	0	468.0054	ACID	C17H16N4O4S4	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cc4cccs4)C3=O)C(=O)O)s1
643063	CHEMBL1161524		0	229.23	.96	57.61	3	1	0	2	Y	3.8		-1.72	-5.09	1	17	.77	4	1	0	229.0739	ACID	C13H11NO3	OC(=O)C1=C(CC2CC(=O)N12)c3ccccc3
643065	CHEMBL1161526		0	303.31	-3.6	116.75	6	3	0	4	N	4.04	8.7	-4.34	-6.86	1	22	.5	7	4	0	303.1219	ZWITTERION	C15H17N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc(CN)nc3
643066	CHEMBL1161527		0	317.34	-3.28	116.75	6	3	0	4	N	4.05	8.7	-3.8	-6.32	1	23	.5	7	4	0	317.1376	ZWITTERION	C16H19N3O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc(CN)nc3
643067	CHEMBL1161528		0	316.35	-2.35	103.86	5	3	0	4	N	4.28	9.53	-2.5	-5	1	23	.54	6	4	0	316.1423	ZWITTERION	C17H20N2O4	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc(CN)cc3
643069	CHEMBL1161530		0	230.22	-.2	70.5	4	1	0	2	N	3.95	5.36	-2.74	-5.84	1	17	.71	5	1	0	230.0691	ACID	C12H10N2O3	OC(=O)C1=C(CC2CC(=O)N12)c3cccnc3
643283	CHEMBL1161744		0	359.36	1.37	161.75	7	2	0	5	N	3		-.46	-4.12	1	25	.35	9	2	0	359.0688	ACID	C15H13N5O4S	OC(=O)C1=CCSC2C(NC(=O)[C@@H](N=[N+]=[N-])c3ccccc3)C(=O)N12
643346	CHEMBL1161807		0	284.29	-.33	112.16	5	2	0	4	N	-.18		-.97	-4.47	1	19	.58	7	2	0	284.0467	ACID	C11H12N2O5S	OS(=O)(=O)N1C[C@H](NC(=O)Cc2ccccc2)C1=O
643347	CHEMBL1161808		0	284.29	-.34	112.16	5	2	0	4	N	6.08		-1.17	-5.36	1	19	.45	7	2	0	284.0467	ACID	C11H12N2O5S	OS(=O)(=O)N1CC(C(=O)NCc2ccccc2)C1=O
643593	CHEMBL1162054		0	420.48	3.53	113.62	6	1	0	4	N	2.41		7.38	3.66	3	30	.65	7	1	0	420.1256	ACID	C22H20N4O3S	CC1(C)S[C@@H]2[C@@H](C(=O)N2[C@H]1C(=O)O)n3cc(nn3)c4ccccc4c5ccccc5
648869	CHEMBL1172548		0	444.87	4.4	84.39	4	1	0	4	N	9.72		4.15	4.14	5	32	.33	7	1	0	444.0989	NEUTRAL	C24H17ClN4O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3
648870	CHEMBL1169655		0	460.87	4.16	104.62	5	2	0	4	N	9.29		3.72	3.71	5	33	.31	8	2	0	460.0938	NEUTRAL	C24H17ClN4O4	Oc1ccc(C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3)c(O)c1
648871	CHEMBL1171427		0	474.9	4.39	93.62	5	1	0	5	N	9.76		4.03	4.03	5	34	.3	8	1	0	474.1095	NEUTRAL	C25H19ClN4O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3
648901	CHEMBL1172483		0	471.94	4.81	67.39	4	0	0	5	N		4.86	5.39	5.39	5	34	.27	7	0	0	471.1462	NEUTRAL	C26H22ClN5O2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3oc(Cn4c5ccccc5c6ccccc46)nn3
648902	CHEMBL1172484		0	507.77	5.4	64.16	3	0	2	4	N			5.33	5.33	5	32	.24	6	0	1	506.0145	NEUTRAL	C24H16BrClN4O2	ClC1C(N(C1=O)c2oc(Cn3c4ccccc4c5ccccc35)nn2)c6ccccc6Br
648903	CHEMBL1170761		0	460.94	4.96	99.49	4	1	0	4	N	9.72	.56	4.63	4.63	5	32	.3	6	1	0	460.0761	NEUTRAL	C24H17ClN4O2S	Oc1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3
648904	CHEMBL1170762		0	476.93	4.72	119.72	5	2	0	4	N	9.29	.56	4.21	4.2	5	33	.29	7	2	0	476.071	NEUTRAL	C24H17ClN4O3S	Oc1ccc(C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3)c(O)c1
648940	CHEMBL1172694		0	490.96	4.95	108.72	5	1	0	5	N	9.76	.56	4.51	4.51	5	34	.28	7	1	0	490.0866	NEUTRAL	C25H19ClN4O3S	COc1cc(ccc1O)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3
648941	CHEMBL1169781		0	488	5.37	82.49	4	0	1	5	N		4.86	5.87	5.87	5	34	.25	6	0	1	487.1234	NEUTRAL	C26H22ClN5OS	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3nnc(Cn4c5ccccc5c6ccccc46)s3
649209	CHEMBL1170152		0	523.83	5.95	79.25	3	0	2	4	N		.56	5.81	5.81	5	32	.22	5	0	1	521.9917	NEUTRAL	C24H16BrClN4OS	ClC1C(N(C1=O)c2nnc(Cn3c4ccccc4c5ccccc35)s2)c6ccccc6Br
674307	CHEMBL1200356	Cyclapen-W | Cyclapen | WY-4508 | Cyclacillin | Vasticillin | Ciclacillin	4	341.43	-2.09	138.03	6	3	0	3	N	2.45	7.36	1.21	-2.05	0	23	.5	7	4	0	341.1409	ACID	C15H23N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O
674922	CHEMBL1200971	Kafocin | 39435 | Cephaloglycin | Cefaloglycin	4	405.42	-2.97	164.33	8	3	0	7	N	2.67	6.84	-.39	-3.67	1	28	.32	9	4	0	405.0995	ACID	C18H19N3O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
674967	CHEMBL1201016	Cefpodoxime | U-76252 | Vantin | CS-807 | Banan | Cefpodoxime Proxetil	4	557.6	.72	234.5	13	2	2	13	N	8.13	1.7	2.95	2.86	1	37	.11	14	3	1	557.125	NEUTRAL	C21H27N5O9S2	COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C
674997	CHEMBL1201046	Precef | BL-S786 | Ceforanide	4	519.55	-3.24	244.22	12	4	2	10	N	2.52	8.98	-.36	-3.87	2	35	.18	13	5	1	519.0995	ZWITTERION	C20H21N7O6S2	NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O
675067	CHEMBL1201116	BRL-804 | Hetacin | Versapen-K | Natacillin | Hetacillin | Versapen | BL-P-804 | Hetacillin Potassium	4	389.47	-1.97	115.25	6	2	0	3	N	2.45	5.09	8.43	4.71	1	27	.58	7	2	0	389.1409	ACID	C19H23N3O4S	CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccccc4)C(=O)N2[C@H]1C(=O)O
675155	CHEMBL1201204	Sepatren | WY-44635 | Cefpiramide Sodium | WY-44635 Sodium | Cefpiramide	4	612.64	.05	263.35	13	5	2	9	N	2.62	8.73	.17	-3.35	3	42	.16	15	5	1	612.1209	ZWITTERION	C25H24N8O7S2	Cc1cc(O)c(cn1)C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5
675169	CHEMBL1201218	106223 | Mandol | Cefamandole Nafate sodium | Cefamandole nafate | Cephamandole Nafate | Cefamandole Nafate	4	490.51	.31	207.2	11	2	1	9	N	2.62	.67	-.05	-3.76	2	33	.28	12	2	1	490.0729	ACID	C19H18N6O6S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](OC=O)c4ccccc4)C3=O)C(=O)O
675175	CHEMBL1201224	Cefmax | SCE-1365 | Tacef | ABBOTT-50192 | Cefmenoxime HCl | Cefmenoxime	4	511.56	-.71	269.64	13	3	2	8	N	2.61	1.7	-.91	-4.66	2	33	.17	14	4	1	511.0515	ACID	C16H17N9O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)\c4csc(N)n4
678815	CHEMBL1204864		0																					C32H38N6O13S2	CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC(=O)[C@@]5(C)[C@@H](N6C(CC6=O)S5(=O)=O)C(=O)O
680504	CHEMBL1206553		0	375.46	2.23	131.38	5	2	0	4	N	4.22		.88	-2.17	2	25	.79	5	2	0	375.0599	ACID	C18H17NO4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3cc4ccccc4s3
680831	CHEMBL1206880	CL-191121	0	342.41	-3.84	138.38	7	3	0	5	N	4.29	9.47	-2.69	-5.2	0	23	.44	7	4	0	342.1249	ZWITTERION	C15H22N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CCO[C@@H]3CN
680854	CHEMBL1206903		0	384.49	-3.22	115.2	6	1	0	6	N	4.29		-6.05	-5.45	0	26	.38	7	1	0	384.1719	ACID	C18H28N2O5S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])SC3COC(C[N+](C)(C)C)C3
683758	CHEMBL1209950		0	560.64	2.06	179.3	8	3	1	9	N	2.67	3.53	1.23	-2.47	3	39	.26	9	3	0	560.1188	ACID	C28H24N4O5S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNC(=O)c5cccnc5
683759	CHEMBL1209951		0	540.65	-1.49	169.65	8	3	1	10	N	2.7	7.55	.69	-2.29	2	37	.24	9	3	0	540.1501	ACID	C26H28N4O5S2	CN(C)CC(=O)NC\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccc4ccccc4c3)C2=O)C(=O)O
683760	CHEMBL1209952		0	523.62	2.3	166.41	7	3	1	9	N	2.74		.71	-3	2	36	.34	8	3	0	523.1236	ACID	C26H25N3O5S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNC(=O)C5CC5
683761	CHEMBL1209953		0	595.71	2.91	191.86	8	3	1	10	N	2.7		1.73	-1.97	3	40	.24	9	3	0	595.0905	ACID	C28H25N3O6S3	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNS(=O)(=O)c5ccccc5
683822	CHEMBL1210013		0	547.67	1.68	191.86	8	3	1	10	N	2.69		.83	-2.87	2	36	.3	9	3	0	547.0905	ACID	C24H25N3O6S3	CCS(=O)(=O)NC\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccc4ccccc4c3)C2=O)C(=O)O
683823	CHEMBL1210014		0	636.18	3.03	220.1	8	3	1	10	N	2.68		3.19	-.52	3	40	.22	9	3	0	635.008	ACID	C26H22ClN3O6S4	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12)\C=C\CNS(=O)(=O)c5csc(Cl)c5
684573	CHEMBL1210757		0	484.57	-2.16	144.35	7	3	0	8	N	2.71	8.75	-.48	-3.02	1	34	.36	9	3	0	484.178	ZWITTERION	C24H28N4O5S	CN1CCCC1C(=O)NC\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4ccccc4)C3=O)C(=O)O
684640	CHEMBL1210823		0	478.52	.79	154	7	3	0	8	N	2.67	3.53	-.46	-4.17	2	34	.47	9	3	0	478.1311	ACID	C24H22N4O5S	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNC(=O)c4cccnc4
684641	CHEMBL1210824		0	513.59	1.64	166.56	7	3	1	9	N	2.71		.03	-3.67	2	35	.43	9	3	0	513.1028	ACID	C24H23N3O6S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNS(=O)(=O)c4ccccc4
684642	CHEMBL1210825		0	554.06	1.76	194.8	7	3	1	9	N	2.69		1.49	-2.21	2	35	.39	9	3	0	553.0203	ACID	C22H20ClN3O6S3	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12)\C=C\CNS(=O)(=O)c4csc(Cl)c4
684703	CHEMBL1210885		0	549.62	-3.52	233.09	11	4	2	9	N	2.7	8.75	-.2	-2.75	1	37	.13	13	5	1	549.1464	ZWITTERION	C22H27N7O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNC(=O)C3CCCN3C)\c4csc(N)n4
684704	CHEMBL1210886		0	543.58	-.58	242.74	11	4	2	9	N	2.66	3.53	-.18	-3.92	2	37	.18	13	5	1	543.0995	ACID	C22H21N7O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNC(=O)c3cccnc3)\c4csc(N)n4
684705	CHEMBL1210887		0	579.63	-.87	268.19	12	4	2	10	N	2.67	2.05	-.58	-4.33	2	38	.15	14	5	1	579.0665	ACID	C21H21N7O7S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\CNS(=O)(=O)c3cccnc3)\c4csc(N)n4
684787	CHEMBL1210969		0	599.06	.7	266.3	11	5	2	9	N	2.7	.31	-1.06	-5.12	2	38	.12	13	6	2	598.0166	ACID	C21H19ClN6O7S3	Nc1nc(\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\CNS(=O)(=O)c4ccccc4)c(Cl)s1
684788	CHEMBL1210970		0	600.05	-.45	279.19	12	5	2	9	N	2.67	2.05	-1.96	-6.03	2	38	.11	14	6	2	599.0118	ACID	C20H18ClN7O7S3	Nc1nc(\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C\CNS(=O)(=O)c4cccnc4)c(Cl)s1
684789	CHEMBL1210971		0	566.69	-.89	169.65	8	3	1	9	N	2.71	8.75	1.22	-1.32	2	39	.26	9	3	0	566.1658	ZWITTERION	C28H30N4O5S2	CN1CCCC1C(=O)NC\C=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4ccc5ccccc5c4)C3=O)C(=O)O
699099	CHEMBL1236749		0	216.26	-3.08	108.93	5	2	0	1	N	2.42	5.69	3.74	.02	0	14	.45	5	3	0	216.0569	ACID	C8H12N2O3S	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
699916	CHEMBL1240705	Carbapenem	0	153.14	-.52	57.61	3	1	0	1	Y	4.39		-2.85	-5.79	0	11	.52	4	1	0	153.0426	ACID	C7H7NO3	OC(=O)C1=CC[C@@H]2CC(=O)N12
703550	CHEMBL1254090		0																					C21H29IN2O2SeSi	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/c3ccccc3)\N2C1=O
703643	CHEMBL1254182		0																					C25H31IN2O2SeSi	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/c3ccc4ccccc4c3)\N2C1=O
703644	CHEMBL1254183		0																					C22H31IN2O2SeSi	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/Cc3ccccc3)\N2C1=O
703730	CHEMBL1254268		0																					C21H35IN2O2SeSi	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@H]2C\C(=C/I)\[Se]\C(=N/C3CCCCC3)\N2C1=O
705714	CHEMBL1256722	Razupenem | SM-216601 | SMP-601 | PZ-601	0	407.51	-1.94	156.29	7	3	0	5	N	4.08	8.58	-.34	-2.87	1	27	.48	7	3	0	407.0973	ZWITTERION	C18H21N3O4S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)Sc3nc(cs3)C4=C[C@H](C)NC4
705726	CHEMBL1256734		0	414.45	.42	174.75	8	3	0	5	N	.28		-.51	-5.26	1	27	.46	9	3	0	414.0555	ACID	C16H18N2O7S2	CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O
705759	CHEMBL1256767		0	466.4	-2.55	290.51	13	5	1	10	N	-.43	1.41	-1.19	-6.04	1	30	.1	16	7	2	466.0213	ACID	C12H14N6O10S2	NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N\OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
706065	CHEMBL1257070	A0026 | Faropenem Medoxomil	0	397.4	.29	136.9	9	1	0	6	N			-1.54	-1.54	0	27	.5	9	1	0	397.0831	NEUTRAL	C17H19NO8S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)[C@H]4CCCO4
712632	CHEMBL1276663	Cefozopran	0	515.53	-2.13	237.64	11	2	2	7	N	2.26		-4.33	-3.84	3	35	.15	14	3	1	515.0794	ACID	C19H17N9O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)\c5nsc(N)n5
724800	CHEMBL1300916		0	379.43	3.84	76.23	4	0	0	5	N			2.75	2.75	3	27	.63	5	0	0	379.0878	NEUTRAL	C21H17NO4S	O=C1C(Oc2ccccc2)C(N1Cc3ccc4OCOc4c3)c5cccs5
726413	CHEMBL1302529		0	486.52	4.19	85.38	6	0	0	6	N			3.99	3.99	3	36	.38	8	0	0	486.1791	NEUTRAL	C28H26N2O6	COc1cc(cc(OC)c1OC)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(C)c5
730290	CHEMBL1306406		0	440.51	2.73	110.24	6	1	0	8	N	12.06		4.81	4.81	2	31	.5	7	1	0	440.1406	NEUTRAL	C23H24N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc4ccccc4
731309	CHEMBL1307425		0	313.39	4.65	20.31	1	0	0	4	N			4.86	4.86	3	24	.64	2	0	0	313.1467	NEUTRAL	C22H19NO	O=C1C(Cc2ccccc2)C(N1c3ccccc3)c4ccccc4
737993	CHEMBL1314109		0	523.57	-1.1	255.81	11	5	2	9	N	3.03	1.7	-5.77	-5.2	2	35	.11	14	7	2	523.1182	ACID	C19H23N8O6S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccc(N)n3CCO)/c4csc(N)n4
738025	CHEMBL1314141		0	445.49	1.55	136.27	7	1	0	8	N	12.04		3.84	3.84	2	31	.48	9	1	0	445.1308	NEUTRAL	C21H23N3O6S	Cc1cc(COC(=O)C2N3[C@H](SC2(C)C)[C@H](NC(=O)COc4ccccc4)C3=O)on1
739336	CHEMBL1315452		0	513.59	.11	280.07	12	3	2	8	N	2.64	1.7	.19	-3.56	2	32	.18	12	4	1	513.0017	ACID	C16H15N7O5S4	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3cnns3)/c4csc(N)n4
739379	CHEMBL1315495		0	496.56	1.55	200.55	9	2	0	8	N	2.62		1.16	-2.56	2	32	.4	9	2	0	496.0345	ACID	C19H17FN4O5S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)COc4ccc(F)cc4)C3=O)C(=O)O)s1
739499	CHEMBL1315615		0	342.41	2.08	110.24	6	1	0	8	N	10.24		2.26	2.26	0	23	.53	7	1	0	342.1249	NEUTRAL	C15H22N2O5S	CCCOC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCCC)C
739830	CHEMBL1315946		0	406.41	.4	147.54	8	2	0	7	N	2.67		.37	-3.34	1	28	.49	9	2	0	406.0835	ACID	C18H18N2O7S	COc1cccc(c1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C
741457	CHEMBL1317573		0	453.45	-.65	238.05	11	4	1	8	N	2.8	1.42	-.1	-4.89	1	30	.22	12	5	1	453.0413	ACID	C16H15N5O7S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)C=C
742034	CHEMBL1318150	Aspoxicillin	0	493.53	-4.04	216.46	9	6	1	8	N	2.44	5.87	-.2	-3.77	1	34	.19	12	7	2	493.1631	ACID	C21H27N5O7S	CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(O)cc3
742806	CHEMBL1318922		0	501	.82	209.14	9	2	1	7	N	2.61	.19	-.25	-3.97	2	31	.41	10	2	0	500.0162	ACID	C17H17ClN6O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4ncc(Cl)c4C)C3=O)C(=O)O)s1
745642	CHEMBL1321758		0	403.47	5.16	48	4	0	1	6	N			4.83	4.83	3	30	.53	5	0	1	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1OC)C2C(Oc3ccccc3)C(=O)N2c4cc(C)ccc4C
745949	CHEMBL1322065		0	451.49	4.87	57.23	5	0	0	8	N			4.61	4.61	3	33	.46	6	0	0	451.1795	NEUTRAL	C26H26FNO5	COc1cc(cc(OC)c1OC)C2C(Oc3ccccc3C)C(=O)N2Cc4ccc(F)cc4
746603	CHEMBL1322719		0	481.52	1.87	153.32	8	2	0	6	N	12.15	6.81	3.62	3.54	2	34	.47	9	3	0	481.1308	NEUTRAL	C24H23N3O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]4OC(=O)c5ccccc45
750281	CHEMBL1326397		0	551.01	1.7	209.14	9	2	1	8	N	2.61		-.06	-3.78	2	34	.36	10	2	0	550.013	ACID	C18H17ClF2N6O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(C(F)F)c(Cl)c4C)C3=O)C(=O)O)s1
750294	CHEMBL1326410		0	472.54	1	180.9	9	2	0	7	N	2.63	.67	1.18	-2.54	2	32	.44	10	2	0	472.0987	ACID	C20H20N6O4S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C4CC4c5ccccc5)C3=O)C(=O)O
754925	CHEMBL1331041		0	423.43	4.38	57.23	5	0	0	7	N			4.07	4.07	3	31	.53	6	0	0	423.1482	NEUTRAL	C24H22FNO5	COc1ccc(OC2C(N(C2=O)c3ccc(F)cc3)c4ccc(OC)c(OC)c4)cc1
755803	CHEMBL1331919		0	645.67	-.79	270.86	13	4	2	9	N	2.62	.67	-1.11	-4.82	2	44	.15	17	4	1	645.1424	ACID	C25H27N9O8S2	CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
756086	CHEMBL1332202		0	523.56	.71	256.25	11	3	2	9	N	2.63	1.7	1.66	-2.1	2	34	.23	12	4	1	523.029	ACID	C19H17N5O7S3	CO\N=C(\C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)/c4csc(N)n4
759432	CHEMBL1335548		0	236.27	.91	49.85	3	0	0	2	Y			1.01	1.01	0	17	.53	5	0	0	236.1161	NEUTRAL	C12H16N2O3	CCOC(=O)N1[C@@H]2C=C(C)[C@@H]2[C@@H]3[C@@H](C)C(=O)N13
762819	CHEMBL1338935		0	419.44	4.61	55.84	4	0	0	8	N			5.01	5.01	3	31	.4	5	0	0	419.1533	NEUTRAL	C25H22FNO4	COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(F)cc4
765474	CHEMBL1341590		0	541.36	2.79	160.68	8	2	1	9	N	2.67		1.56	-2.15	2	35	.36	10	2	0	540.0161	ACID	C22H18Cl2N2O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4cccc(Cl)c4Cl)cc3)C2=O)C(=O)O
766614	CHEMBL1342730		0	467.88	4.16	131.75	5	0	0	4	N			3.66	3.66	3	32	.25	8	0	0	467.0343	NEUTRAL	C22H14ClN3O5S	Cc1c(Cl)cccc1N2C(C(N3C(=O)c4cccc(c4C3=O)[N+](=O)[O-])C2=O)c5cccs5
773799	CHEMBL1349915		0	526.54	.91	198.72	10	2	1	9	N	2.62	.67	-.43	-4.14	2	35	.35	12	2	1	526.1017	ACID	C19H20F2N8O4S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(cc4C5CC5)C(F)F)C3=O)C(=O)O
776964	CHEMBL1353080		0	417.45	4.3	57.23	5	0	0	7	N			4.47	4.47	3	31	.54	6	0	0	417.1576	NEUTRAL	C25H23NO5	COc1ccc(CCN2C(C(Oc3ccccc3)C2=O)c4ccc5OCOc5c4)cc1
778028	CHEMBL1354144		0	232.23	-2.15	102.96	5	0	0	1	N	2.62		.39	-3.33	0	15	.48	6	0	0	232.028	ACID	C8H10NO5S	CC1(C)C(N2C(CC2=O)[S+]1(=O)[O-])C(=O)[O-]
778767	CHEMBL1354883		0	346.36	2.63	108.64	5	0	0	4	N			2.59	2.59	2	24	.48	7	0	0	346.0623	NEUTRAL	C16H14N2O5S	C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccccc3
784334	CHEMBL1360450		0	435.43	-1.04	238.19	11	4	1	7	N	-.24	1.34	.49	-4.32	1	28	.17	13	5	1	435.0519	ACID	C13H17N5O8S2	CC1C(NC(=O)\C(=N\OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
785181	CHEMBL1361297		0	367.81	-2.33	138.03	6	3	0	4	N	1.95	6.84	.14	-3.01	1	24	.51	7	4	0	367.0394	ACID	C15H14ClN3O4S	N[C@H](C(=O)N[C@H]1[C@@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
785559	CHEMBL1361675		0	407.48	4.82	76.23	4	0	0	5	N			3.41	3.41	3	29	.57	5	0	0	407.1191	NEUTRAL	C23H21NO4S	Cc1ccccc1OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5sccc5C
787895	CHEMBL1364011		0	534.95	.82	198.72	10	2	1	8	N	2.62	.67	-.26	-3.97	2	34	.36	12	2	1	534.0471	ACID	C17H17ClF2N8O4S2	Cc1c(Cl)c(nn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)C(F)F
789452	CHEMBL1365568		0	480.58	.43	209.14	9	2	0	7	N	2.6	2.7	-1.26	-4.98	2	31	.42	10	2	0	480.0708	ACID	C18H20N6O4S3	Cc1cc(C)n(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4)n1
791519	CHEMBL1367635		0	365.4	-2.54	158.26	7	4	0	4	N	2.44	7.14	.88	-2.32	1	25	.43	8	5	0	365.1045	ACID	C16H19N3O5S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
793408	CHEMBL1369524		0	433.5	5.15	57.23	5	0	1	7	N			4.72	4.72	3	32	.48	6	0	1	433.1889	NEUTRAL	C26H27NO5	COc1ccc(OC2C(N(C2=O)c3cc(C)ccc3C)c4ccc(OC)c(OC)c4)cc1
794196	CHEMBL1370312		0	341.43	-2.09	138.03	6	3	0	3	N	2.45	7.36	1.21	-2.05	0	23	.5	7	4	0	341.1409	ACID	C15H23N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@@H]1C(=O)O
794587	CHEMBL1370703		0	371.43	4.4	46.61	3	0	0	6	N			4.63	4.63	3	28	.48	4	0	0	371.1521	NEUTRAL	C24H21NO3	CCOC(=O)c1ccc(cc1)N2[C@@H]([C@@H](C2=O)c3ccccc3)c4ccccc4
797530	CHEMBL1373646		0	498.97	.56	198.72	10	2	0	7	N	2.62	.67	-.1	-3.81	2	32	.4	12	2	1	498.0659	ACID	C17H19ClN8O4S2	CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Cl)c(C)n4
799290	CHEMBL1375406		0	416.94	4.05	50.8	4	1	0	10	N		8.96	4.83	3.28	2	29	.47	5	1	0	416.1867	BASE	C23H29ClN2O3	CC(C)OCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C
799903	CHEMBL1376019		0	446.56	3.34	110.24	6	1	0	8	N	12.05		5.51	5.51	1	31	.48	7	1	0	446.1875	NEUTRAL	C23H30N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCC4CCCCC4
803350	CHEMBL1379466		0	301.38	1.57	52.65	3	1	0	4	N		2.87	.57	.57	1	22	.86	5	1	0	301.179	NEUTRAL	C17H23N3O2	CN(C)c1ccc(cc1)C(=O)NC2(CCCC2)N3CCC3=O
804548	CHEMBL1380664		0	380.22	4.53	66.84	4	1	0	4	N	2.9		4.93	1.25	2	25	.79	5	1	0	379.0378	ACID	C18H15Cl2NO4	Cc1cccc(N2C(C(Oc3ccc(Cl)cc3Cl)C2=O)C(=O)O)c1C
806558	CHEMBL1382674		0	515.03	1.1	209.14	9	2	1	7	N	2.61	.66	-.25	-3.97	2	32	.4	10	2	0	514.0318	ACID	C18H19ClN6O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3=O)C(=O)O)s1
806962	CHEMBL1383078		0	470.93	.72	156.13	8	2	0	8	N	2.68	1.04	-.09	-3.8	1	31	.42	10	2	0	470.1027	ACID	C19H23ClN4O6S	CC(Cn1nc(C)c(Cl)c1C)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C
811655	CHEMBL1387771		0	325.36	2.9	55.84	4	0	0	5	N			3.64	3.64	2	24	.63	5	0	0	325.1314	NEUTRAL	C19H19NO4	COc1ccc(cc1)N2C(C(OC(=O)C)C2=O)c3ccc(C)cc3
816385	CHEMBL1392501		0	442.87	.3	156.13	8	2	0	8	N	2.68		-.09	-3.79	1	29	.43	10	2	0	442.0714	ACID	C17H19ClN4O6S	CC(Cn1cc(Cl)cn1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C
818830	CHEMBL1394946		0	396.42	3.54	108.64	5	0	0	4	N			3.77	3.77	3	28	.38	7	0	0	396.078	NEUTRAL	C20H16N2O5S	CC1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc4ccccc4c3
819696	CHEMBL1395812		0	484.61	5.39	75.15	5	0	1	9	N		4.93	5.12	5.12	3	35	.3	5	0	1	484.1821	NEUTRAL	C29H28N2O3S	CC1=C(N2[C@H](SC1)[C@H](N(Cc3ccccc3)Cc4ccccc4)C2=O)C(=O)OCc5ccccc5
819777	CHEMBL1395893		0	349.4	-2.28	138.03	6	3	0	4	N	3.12	7.37	.48	-2.52	0	24	.39	7	4	0	349.1096	ACID	C16H19N3O4S	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)C3=CCC=CC3)C2=O)C(=O)O
820724	CHEMBL1396840		0	336.34	1.34	112.01	5	2	0	3	N	3.12		.67	-2.98	1	23	.81	6	2	0	336.058	ACID	C15H13FN2O4S	CC1=C(N2C(SC1)C(NC(=O)c3ccc(F)cc3)C2=O)C(=O)O
821228	CHEMBL1397344		0	519.55	-3.24	244.23	12	4	2	10	N	2.52	8.98	-.36	-3.87	2	35	.18	13	5	1	519.0995	ZWITTERION	C20H21N7O6S2	NCc1ccccc1CC(=O)N[C@H]2[C@@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O
821466	CHEMBL1397582		0	422.45	4.15	108.64	5	0	0	5	N			4.34	4.34	3	30	.35	7	0	0	422.0936	NEUTRAL	C22H18N2O5S	C[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3ccc(cc3)c4ccccc4
822391	CHEMBL1398507		0	453.87	2.51	138.04	6	2	0	4	N	2.44		2.89	-.84	2	30	.68	8	2	0	453.0561	ACID	C19H17ClFN3O5S	Cc1onc(c1C(=O)N[C@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O)c4c(F)cccc4Cl
822473	CHEMBL1398589		0	554.58	-.27	291.31	15	4	2	8	N	2.59	1.7	-.54	-5.32	1	36	.18	15	5	1	554.0461	ACID	C18H18N8O7S3	CO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)CSC3=NC(=O)C(=NN3C)O)\c4csc(N)n4
824352	CHEMBL1400468		0	491.53	4.36	83.53	7	0	0	11	N			4.26	4.26	3	36	.29	8	0	0	491.1944	NEUTRAL	C28H29NO7	COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2CCc4ccc(OC)c(OC)c4
825538	CHEMBL1401654		0	338.4	3.06	69.64	3	2	0	5	N	9.54	1.66	1.21	1.2	2	25	.82	5	2	0	338.163	NEUTRAL	C20H22N2O3	CCc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccc(O)cc3
827716	CHEMBL1403832		0	367.36	1.15	87.22	5	0	0	3	N			.19	.19	1	27	.59	8	0	0	367.1168	NEUTRAL	C19H17N3O5	CCOC(=O)N1C=CC(=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12)C
827762	CHEMBL1403878		0	464.49	1.08	156.77	9	2	0	10	N	2.67		.99	-2.72	1	32	.38	10	2	0	464.1253	ACID	C21H24N2O8S	CCOc1ccc(cc1OCC)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)COC(=O)C
830611	CHEMBL1406727		0	370.81	1.02	129.83	6	2	0	3	N	3.1		.56	-3.09	1	24	.76	8	2	0	370.0503	ACID	C14H15ClN4O4S	CC1=C(N2C(SC1)C(NC(=O)c3nn(C)c(C)c3Cl)C2=O)C(=O)O
832867	CHEMBL1408983		0	421.46	4.89	48	4	0	0	7	N			4.44	4.44	3	31	.51	5	0	0	421.1689	NEUTRAL	C25H24FNO4	COc1ccc(cc1OC)C2C(Oc3ccccc3C)C(=O)N2Cc4ccc(F)cc4
833812	CHEMBL1409928		0	358.86	4.26	41.57	3	1	0	7	N		9.38	4.97	3.02	2	25	.59	4	1	0	358.1448	BASE	C20H23ClN2O2	CCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C
844161	CHEMBL1420277		0	283.32	2.52	49.77	3	1	0	3	Y	11.96		2.87	2.87	2	21	.88	4	1	0	283.1208	NEUTRAL	C17H17NO3	COc1ccc(cc1)N2C(C(O)C2=O)c3ccc(C)cc3
845973	CHEMBL1422089		0	353.33	.7	87.22	5	0	0	3	N			-.23	-.23	1	26	.59	8	0	0	353.1012	NEUTRAL	C18H15N3O5	CCOC(=O)N1C=CC=C[C@@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N12
846137	CHEMBL1422253		0	478.85	.61	156.13	8	2	0	8	N	2.67		-.61	-4.32	1	31	.41	10	2	0	478.0525	ACID	C17H17ClF2N4O6S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)C2=O)C(=O)O
846141	CHEMBL1422257		0	405.42	4.52	48	4	0	0	6	N			4.67	4.67	3	30	.57	5	0	0	405.1376	NEUTRAL	C24H20FNO4	Fc1ccc(CCN2C(C(Oc3ccccc3)C2=O)c4ccc5OCOc5c4)cc1
846905	CHEMBL1423021		0	431.48	4.79	57.23	5	0	0	7	N			4.99	4.99	3	32	.5	6	0	0	431.1733	NEUTRAL	C26H25NO5	COc1ccc(CCN2C(C(Oc3ccccc3C)C2=O)c4ccc5OCOc5c4)cc1
850669	CHEMBL1426785		0	328.34	-.23	149.31	7	3	0	6	N	3.13		-.5	-5.24	0	22	.57	8	3	0	328.0729	ACID	C13H16N2O6S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(=O)O)C2=O)C(=O)O
852463	CHEMBL1428579		0	328.34	-.23	149.31	7	3	0	6	N	3.13		-.5	-5.24	0	22	.57	8	3	0	328.0729	ACID	C13H16N2O6S	CC1=C(N2C(SC1)C(NC(=O)CCCC(=O)O)C2=O)C(=O)O
855759	CHEMBL1431875		0	529.39	.16	198.72	10	2	1	7	N	2.62	.67	-.79	-4.5	2	31	.37	12	2	1	527.9998	ACID	C16H17BrN8O4S2	Cc1nn(CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)cc1Br
857836	CHEMBL1433952		0	365.4	-2.54	158.26	7	4	0	4	N	2.44	7.14	.88	-2.32	1	25	.43	8	5	0	365.1045	ACID	C16H19N3O5S	CC1(C)S[C@H]2C(NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O
860087	CHEMBL1436203		0	366.78	2.84	108.64	5	0	0	4	N			2.4	2.4	2	24	.47	7	0	0	366.0077	NEUTRAL	C15H11ClN2O5S	[O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccccc3Cl
860141	CHEMBL1436257		0	334.39	1.12	112.01	5	2	0	4	N	2.45		1.92	-1.81	1	23	.8	6	2	0	334.0987	ACID	C16H18N2O4S	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O
864846	CHEMBL1440962		0	352.79	1.8	112.01	5	2	0	3	N	3.12		.79	-2.86	1	23	.81	6	2	0	352.0285	ACID	C15H13ClN2O4S	CC1=C(N2C(SC1)C(NC(=O)c3ccccc3Cl)C2=O)C(=O)O
865535	CHEMBL1441651		0	356.78	.87	129.83	6	2	0	3	N	3.1		.71	-2.94	1	23	.77	8	2	0	356.0346	ACID	C13H13ClN4O4S	CC1=C(N2C(SC1)C(NC(=O)c3nn(C)cc3Cl)C2=O)C(=O)O
869221	CHEMBL1445337		0	336.37	.56	129.83	6	2	0	4	N	3.11		.35	-3.3	1	23	.77	8	2	0	336.0892	ACID	C14H16N4O4S	CCn1ccc(n1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C
870309	CHEMBL1446425		0	381.42	3.26	57.23	5	0	0	5	N			3.09	3.09	2	28	.74	6	0	0	381.1576	NEUTRAL	C22H23NO5	Cc1ccccc1OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4
872708	CHEMBL1448824		0	458.51	-.65	190.05	6	2	0	7	N	2.41		-3.52	-2.92	2	31	.41	9	3	0	458.0719	ACID	C20H18N4O5S2	NC(=O)c1cc[n+](CC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)[O-])cc1
879185	CHEMBL1455301		0	409.43	4.63	60.77	3	2	0	6	N	9.72		3.96	3.96	3	30	.58	4	2	0	409.1489	NEUTRAL	C24H21F2NO3	OC(CCC1C(N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
880008	CHEMBL1456124		0	395.41	.12	208.59	9	3	0	6	N	2.8	1.12	-1.76	-5.46	1	26	.44	10	4	0	395.0358	ACID	C14H13N5O5S2	Nc1nc(cs1)C(N=O)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C
880832	CHEMBL1456948		0	456.9	.26	156.13	8	2	0	8	N	2.68	1.03	-.45	-4.15	1	30	.42	10	2	0	456.087	ACID	C18H21ClN4O6S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCn3nc(C)c(Cl)c3C)C2=O)C(=O)O
885325	CHEMBL1461441		0	388.89	3.32	50.8	4	1	0	9	N		9.02	3.97	2.35	2	27	.53	5	1	0	388.1554	BASE	C21H25ClN2O3	COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C
887111	CHEMBL1463227		0	467.49	4.37	66.46	6	0	0	9	N			3.96	3.96	3	34	.44	7	0	0	467.1744	NEUTRAL	C26H26FNO6	COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4cc(OC)c(OC)c(OC)c4)cc1
890140	CHEMBL1466256		0	506.91	2.12	160.68	8	2	1	9	N	2.67		1.06	-2.65	2	34	.39	10	2	0	506.0551	ACID	C22H19ClN2O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4ccc(Cl)cc4)cc3)C2=O)C(=O)O
895699	CHEMBL1471815		0	322.4	3.3	49.41	2	1	0	5	N	13.35	1.65	1.8	1.8	2	24	.86	4	1	0	322.1681	NEUTRAL	C20H22N2O2	CCc1cccc(C)c1NC(=O)C(N2CCC2=O)c3ccccc3
897792	CHEMBL1473908		0	349.4	-2.3	138.03	6	3	0	4	N	2.44	6.81	1.48	-1.84	1	24	.52	7	4	0	349.1096	ACID	C16H19N3O4S	CC1(C)S[C@H]2[C@@H](NC(=O)C(N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
898162	CHEMBL1474278		0	272.28	-3.75	135.22	7	2	0	4	N	2.59	4.88	-1.87	-5.55	0	18	.4	7	3	0	272.0467	ACID	C10H12N2O5S	CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](N)C2=O)C(=O)O
898802	CHEMBL1474918		0	367.81	-2.33	138.03	6	3	0	4	N	1.95	6.84	.14	-3.01	1	24	.51	7	4	0	367.0394	ACID	C15H14ClN3O4S	NC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3
900996	CHEMBL1477112		0	378.44	1.93	121.24	6	2	0	6	N	2.44		2.8	-.92	1	26	.73	7	2	0	378.1249	ACID	C18H22N2O5S	CCC(Oc1ccccc1)C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O
903102	CHEMBL1479218		0	461.51	4.77	66.46	6	0	0	8	N			4.56	4.56	3	34	.45	7	0	0	461.1838	NEUTRAL	C27H27NO6	COc1ccc(CCN2C(C(Oc3ccccc3C)C2=O)c4ccc5OCOc5c4)cc1OC
905178	CHEMBL1481294		0	477.51	4.27	75.69	7	0	0	9	N			3.92	3.92	3	35	.43	8	0	0	477.1788	NEUTRAL	C27H27NO7	COc1ccc(OC2C(N(CCc3ccc(OC)c(OC)c3)C2=O)c4ccc5OCOc5c4)cc1
905424	CHEMBL1481540		0	418.46	1.16	138.3	7	2	0	8	N	2.68		1.27	-2.43	1	29	.48	8	2	0	418.1199	ACID	C20H22N2O6S	CC(CC(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3ccccc3
906859	CHEMBL1482975		0	548.58	2.01	209.14	9	2	1	8	N	2.61		.56	-3.15	2	35	.36	10	2	0	548.0582	ACID	C19H19F3N6O4S3	CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3)n4nc(cc4C)C(F)(F)F
907665	CHEMBL1483781		0	478.57	1.34	200.55	9	2	0	8	N	2.61		.87	-2.85	2	31	.41	9	2	0	478.0439	ACID	C19H18N4O5S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)COc4ccccc4)C3=O)C(=O)O)s1
909560	CHEMBL1485676		0	423.48	4.31	85.47	5	0	0	6	N			2.77	2.77	3	30	.55	6	0	0	423.114	NEUTRAL	C23H21NO5S	COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5sccc5C)cc1
911577	CHEMBL1487693		0	461.51	4.37	74.3	6	0	0	10	N			4.37	4.37	3	34	.33	7	0	0	461.1838	NEUTRAL	C27H27NO6	COC(=O)c1ccc(cc1)C2C(Oc3ccccc3)C(=O)N2CCc4ccc(OC)c(OC)c4
913011	CHEMBL1489127		0	349.4	-2.28	138.03	6	3	0	4	N	3.12	7.37	.48	-2.52	0	24	.39	7	4	0	349.1096	ACID	C16H19N3O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)C3=CCC=CC3)C2=O)C(=O)O
916269	CHEMBL1492385		0	410.42	-.54	216.46	9	4	0	6	N	2.99	3.75	-3.19	-7.94	1	27	.35	10	5	0	410.0355	ACID	C15H14N4O6S2	Nc1nc(cs1)\C(=C\CC(=O)O)\C(=O)NC2C3SCC=C(N3C2=O)C(=O)O
920863	CHEMBL1496979		0	347.39	-2.26	138.03	6	3	0	4	N	3.12	6.84	.35	-2.94	1	24	.53	7	4	0	347.094	ACID	C16H17N3O4S	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O)C(=O)O
927132	CHEMBL1503248		0	518.97	2.58	191.33	8	2	1	6	N	2.59		1.68	-2.04	2	32	.33	8	2	0	517.9756	ACID	C18H13ClF2N4O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)c4cc(F)c(F)cc4Cl)C3=O)C(=O)O)s1
930151	CHEMBL1506267		0	463.76	2.99	101.01	5	1	0	7	N	13.72		2.78	2.78	1	28	.38	6	1	0	461.9975	NEUTRAL	C18H17Cl3N2O4S	CC1=C(N2C(SC1)C(NC(=O)Cc3ccccc3)C2=O)C(=O)OCC(Cl)(Cl)Cl
933253	CHEMBL1509369		0	344.38	1.23	112.01	5	2	0	5	N	2.82		-.23	-3.92	1	24	.78	6	2	0	344.0831	ACID	C17H16N2O4S	OC(=O)C1=C(CSC2C(NC(=O)Cc3ccccc3)C(=O)N12)C=C
934350	CHEMBL1510466		0	376.49	4.66	49.41	2	1	0	4	N		1.83	4.04	4.04	2	28	.79	4	1	0	376.2151	NEUTRAL	C24H28N2O2	Cc1cccc(C)c1NC(=O)C2(CCCCC2)N3C(CC3=O)c4ccccc4
935549	CHEMBL1511665		0	520.94	2.61	160.68	8	2	1	9	N	2.67		1.43	-2.29	2	35	.38	10	2	0	520.0707	ACID	C23H21ClN2O8S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3oc(COc4c(C)cccc4Cl)cc3)C2=O)C(=O)O
935728	CHEMBL1511844		0	531.54	-3.56	227.39	9	2	1	8	N	.29		-5.99	-6.39	2	36	.2	12	3	1	531.0644	ACID	C22H19N4O8S2	NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)[O-])C3=O)C(=O)[O-])cc1
936830	CHEMBL1512946		0	525.63	-3.56	251.3	12	3	2	10	N	2.57	8.02	.23	-2.36	2	34	.2	13	4	1	525.1035	ACID	C18H23N9O4S3	CN(C)CCn1nnnc1SCC2=C(N3[C@@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O
938619	CHEMBL1514735		0	620.72	1.93	257.17	12	2	2	12	N	8.08	3.3	3.35	3.26	2	41	.11	13	3	1	620.1182	NEUTRAL	C25H28N6O7S3	CO\N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C=C/c3scnc3C)\c4csc(N)n4
939409	CHEMBL1515525		0	619.71	4.46	157.69	8	1	1	10	N	12.05		6.19	6.19	4	43	.2	10	1	0	619.1447	NEUTRAL	C31H29N3O7S2	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)OCc4cc5ccccc5n4S(=O)(=O)c6ccccc6
939512	CHEMBL1515628		0	299.35	-1.62	139.02	6	4	0	7	N	4.29	10.62	-2.95	-5.45	0	20	.19	7	4	0	299.094	ZWITTERION	C12H17N3O4S	C[C@H](O)[C@H]1[C@@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N
939517	CHEMBL1515633		0	408.43	3.69	108.64	5	0	0	5	N			3.81	3.81	3	29	.36	7	0	0	408.078	NEUTRAL	C21H16N2O5S	[O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccc(cc3)c4ccccc4
939789	CHEMBL1515905		0	422.45	4.15	108.64	5	0	0	5	N			4.34	4.34	3	30	.35	7	0	0	422.0936	NEUTRAL	C22H18N2O5S	C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c3ccc(cc3)c4ccccc4
940280	CHEMBL1516396		0	529.39	.36	198.72	10	2	1	7	N	2.62	.67	-.47	-4.18	2	31	.37	12	2	1	527.9998	ACID	C16H17BrN8O4S2	CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Br)cn4
943720	CHEMBL1519836		0	364.22	4.55	46.61	3	0	0	4	N			4.51	4.51	2	24	.59	4	0	0	363.0429	NEUTRAL	C18H15Cl2NO3	Cc1cccc(N2C(C=O)C(Oc3ccc(Cl)cc3Cl)C2=O)c1C
944130	CHEMBL1520246		0	363.39	-2.5	158.26	7	4	0	4	N	3.12	7.17	-.25	-3.4	1	25	.43	8	5	0	363.0889	ACID	C16H17N3O5S	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C2=O)C(=O)O
947224	CHEMBL1523340		0	354.33	1.54	112.01	5	2	0	3	N	3.11		.45	-3.2	1	24	.8	6	2	0	354.0486	ACID	C15H12F2N2O4S	CC1=C(N2C(SC1)C(NC(=O)c3c(F)cccc3F)C2=O)C(=O)O
948304	CHEMBL1524420		0	516.57	1.03	209.14	9	2	1	8	N	2.61	.12	-.92	-4.63	2	33	.38	10	2	0	516.052	ACID	C18H18F2N6O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)Cn4nc(cc4C)C(F)F)C3=O)C(=O)O)s1
949067	CHEMBL1525183		0	439.57	2.78	113.81	8	0	0	8	N		8.11	1.38	.62	0	30	.19	8	0	0	439.2141	NEUTRAL	C21H33N3O5S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C/N3CCCCCC3)C2=O
949908	CHEMBL1526024		0	285.32	-.32	112.37	6	2	0	3	N	4		-1.09	-4.3	0	19	.69	6	2	0	285.0671	ACID	C12H15NO5S	C[C@@H](O)[C@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)[C@H]3CCCO3
956430	CHEMBL1532546		0	484.52	1.92	191.33	8	2	0	6	N	2.6		1.11	-2.61	2	31	.46	8	2	0	484.0145	ACID	C18H14F2N4O4S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)c4cccc(F)c4F)C3=O)C(=O)O)s1
959111	CHEMBL1535227		0	409.45	3.83	85.47	5	0	0	6	N			2.64	2.64	3	29	.58	6	0	0	409.0984	NEUTRAL	C22H19NO5S	COc1ccc(OC2C(N(Cc3ccc4OCOc4c3)C2=O)c5cccs5)cc1
959504	CHEMBL1535620		0	222.24	.45	49.85	3	0	0	2	Y			.47	.47	0	16	.5	5	0	0	222.1004	NEUTRAL	C11H14N2O3	CCOC(=O)N1C2C=C(C)[C@@H]2[C@@H]3CC(=O)N13
961426	CHEMBL1537542		0	500.5	.15	198.72	10	2	1	8	N	2.62	.67	-1.12	-4.83	2	33	.37	12	2	1	500.086	ACID	C17H18F2N8O4S2	Cc1cc(nn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)C(F)F
961862	CHEMBL1537978		0	472.49	3.71	85.38	6	0	0	6	N			3.01	3.01	3	35	.4	8	0	0	472.1634	NEUTRAL	C27H24N2O6	COc1cc(cc(OC)c1OC)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5cccc(C)c5
966147	CHEMBL1542263		0	484.94	.27	198.72	10	2	0	7	N	2.62	.67	-.09	-3.8	2	31	.41	12	2	1	484.0503	ACID	C16H17ClN8O4S2	CC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)n4cc(Cl)cn4
967924	CHEMBL1544040		0	401.84	3.44	57.23	5	0	0	5	N			3.33	3.33	2	28	.72	6	0	0	401.103	NEUTRAL	C21H20ClNO5	Clc1ccc(OC2C(N(CC3CCCO3)C2=O)c4ccc5OCOc5c4)cc1
968552	CHEMBL1544668		0	475.53	4.86	74.3	6	0	0	10	N			4.9	4.9	3	35	.31	7	0	0	475.1995	NEUTRAL	C28H29NO6	COC(=O)c1ccc(cc1)C2C(Oc3ccccc3C)C(=O)N2CCc4ccc(OC)c(OC)c4
969026	CHEMBL1545142		0	322.34	.21	129.83	6	2	0	3	N	3.11		-.16	-3.81	1	22	.77	8	2	0	322.0736	ACID	C13H14N4O4S	CC1=C(N2C(SC1)C(NC(=O)c3ccn(C)n3)C2=O)C(=O)O
969073	CHEMBL1545189		0	484.94	-.07	198.72	10	2	0	7	N	2.62	.67	-.45	-4.16	2	31	.4	12	2	1	484.0503	ACID	C16H17ClN8O4S2	Cc1c(Cl)cnn1CC(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C
969571	CHEMBL1545687		0	352.43	2.42	42.01	4	0	0	5	N		6.29	2.14	2.1	2	26	.78	5	0	0	352.1787	NEUTRAL	C21H24N2O3	COc1ccc(cc1)C2C(CN3CCOCC3)C(=O)N2c4ccccc4
970887	CHEMBL1547003		0	433.5	5.15	57.23	5	0	1	7	N			5.38	5.38	3	32	.48	6	0	1	433.1889	NEUTRAL	C26H27NO5	COc1ccc(OC2C(N(C2=O)c3ccc(C)c(C)c3)c4ccc(OC)c(OC)c4)cc1
971827	CHEMBL1547943		0	437.46	4.39	57.23	5	0	0	8	N			3.8	3.8	3	32	.49	6	0	0	437.1639	NEUTRAL	C25H24FNO5	COc1ccc(OC2C(N(Cc3ccc(F)cc3)C2=O)c4ccc(OC)c(OC)c4)cc1
973535	CHEMBL1549651		0	364.42	1.15	110.24	6	1	0	6	N	12.07		3.03	3.03	1	25	.6	7	1	0	364.1093	NEUTRAL	C17H20N2O5S	COC(=O)C1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O
975649	CHEMBL1551765		0	438.5	2.78	110.24	6	1	0	8	N	12.27		3.39	3.39	2	31	.5	7	1	0	438.1249	NEUTRAL	C23H22N2O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)OCc4ccccc4
977133	CHEMBL1553249		0	435.43	-1.04	238.19	11	4	1	7	N	-.24	1.34	.49	-4.32	1	28	.17	13	5	1	435.0519	ACID	C13H17N5O8S2	C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
977496	CHEMBL1553612		0	506.59	4.88	67.87	4	1	1	9	N		1.1	5.51	5.51	4	38	.33	6	1	0	506.2206	NEUTRAL	C32H30N2O4	COc1ccc(cc1COc2ccc(NC(=O)C)cc2)[C@H]3[C@@H](C(=O)N3Cc4ccccc4)c5ccccc5
978432	CHEMBL1554548		0	266.34	2.73	46.33	2	1	0	2	Y		6.19	3.69	3.69	2	20	.85	3	2	0	266.1419	NEUTRAL	C17H18N2O	Cc1ccc(cc1)C2C(N)C(=O)N2c3ccc(C)cc3
979697	CHEMBL1555813		0	363.39	-2.5	158.26	7	4	0	4	N	3.12	7.17	-.25	-3.4	1	25	.43	8	5	0	363.0889	ACID	C16H17N3O5S	CC1=C(N2C(SC1)C(NC(=O)C(N)c3ccc(O)cc3)C2=O)C(=O)O
986599	CHEMBL1562715		0	265.35	4.08	20.31	1	0	0	4	N			4.55	4.55	2	20	.76	2	0	0	265.1467	NEUTRAL	C18H19NO	CCCC1C(N(C1=O)c2ccccc2)c3ccccc3
993956	CHEMBL1570072		0	336.43	2.93	32.78	3	0	0	4	N		6.29	3.07	3.03	2	25	.81	4	0	0	336.1838	NEUTRAL	C21H24N2O2	Cc1ccc(cc1)N2C(C(CN3CCOCC3)C2=O)c4ccccc4
994622	CHEMBL1570738		0	368.79	.89	121.24	6	2	0	5	N	1.95		1.21	-2.53	1	24	.74	7	2	0	368.0234	ACID	C15H13ClN2O5S	OC(=O)C1=C(Cl)CSC2C(NC(=O)COc3ccccc3)C(=O)N12
1006779	CHEMBL1582895		0	581.36	2.19	156.13	8	2	1	10	N	2.68		1.64	-2.06	1	35	.32	10	2	0	580.0239	ACID	C20H20BrF3N4O6S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)CCn3nc(c(Br)c3C4CC4)C(F)(F)F)C2=O)C(=O)O
1007686	CHEMBL1583802		0	476.59	2.48	191.33	8	2	0	6	N	2.61		1.51	-2.21	2	31	.47	8	2	0	476.0647	ACID	C20H20N4O4S3	Cc1cc(C)cc(c1)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)CSc4nnc(C)s4
1010100	CHEMBL1586216		0	372.89	4.32	41.57	3	1	0	6	N		9.38	5.22	3.27	2	26	.77	4	1	0	372.1605	BASE	C21H25ClN2O2	Cc1ccccc1N2C(CNC(C)(C)C)C(Oc3ccc(Cl)cc3)C2=O
1014139	CHEMBL1590255		0	325.43	1.19	98.51	6	1	0	3	N		9.04	2.33	-.2	0	22	.48	6	1	0	325.146	BASE	C15H23N3O3S	CC1(C)S[C@@H]2[C@@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
1015108	CHEMBL1591224		0	249.31	3.28	20.31	1	0	0	1	N		.22	3.56	3.56	2	19	.71	2	0	0	249.1154	NEUTRAL	C17H15NO	O=C1C2CCc3ccccc3C2N1c4ccccc4
1015253	CHEMBL1591369		0	424.4	.46	147.54	8	2	0	8	N	2.68		.61	-3.1	1	29	.45	9	2	0	424.074	ACID	C18H17FN2O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)COc3ccc(F)cc3)C2=O)C(=O)O
1015734	CHEMBL1591850		0	300.29	-1.19	130.84	7	1	0	3	N	2.33	.85	.6	-3.13	1	20	.69	9	1	0	300.0528	ACID	C10H12N4O5S	CC1(Cn2ccnn2)[C@@H](N3[C@@H](CC3=O)[S+]1(=O)[O-])C(=O)O
1018068	CHEMBL1594184		0	320.43	3.7	23.55	2	0	0	4	N		9.42	4.12	2.07	2	24	.8	3	0	0	320.1889	BASE	C21H24N2O	Cc1ccc(cc1)N2C(C(CN3CCCC3)C2=O)c4ccccc4
1019593	CHEMBL1595709		0	465.52	1.4	162.56	9	2	0	10	N	12.16	6.81	3.52	3.44	1	32	.3	10	3	0	465.157	NEUTRAL	C21H27N3O7S	CCOC(=O)O[C@@H](C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@@H](N)c3ccccc3)C2=O
1020762	CHEMBL1596878		0	367.34	.1	175.65	8	2	0	4	N	3.1		-.19	-3.84	1	25	.43	11	2	1	367.0587	ACID	C13H13N5O6S	CC1=C(N2C(SC1)C(NC(=O)c3nn(C)cc3[N+](=O)[O-])C2=O)C(=O)O
1024164	CHEMBL1600280		0	394.37	.63	138.3	7	2	0	6	N	2.67		.4	-3.31	1	27	.53	8	2	0	394.0635	ACID	C17H15FN2O6S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)c3ccc(F)cc3)C2=O)C(=O)O
1029901	CHEMBL1606017		0	449.47	4.59	65.06	5	0	0	9	N			4.89	4.89	3	33	.35	6	0	0	449.1639	NEUTRAL	C26H24FNO5	COC(=O)c1ccc(cc1)C2C(Oc3ccc(OC)cc3)C(=O)N2CCc4ccc(F)cc4
1033292	CHEMBL1609408		0	490.62	2.46	191.33	8	2	0	8	N	2.61		1.77	-1.94	2	32	.42	8	2	0	490.0803	ACID	C21H22N4O4S3	CCC(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3)c4ccccc4
1033442	CHEMBL1609558		0	264.36	1.9	49.41	2	1	0	3	Y			1.18	1.18	0	19	.79	4	1	0	264.1838	NEUTRAL	C15H24N2O2	O=C(NC1CCCCC1)C2(CCCC2)N3CCC3=O
1035946	CHEMBL1612062		0	216.26	-3.08	108.93	5	2	0	1	N	2.42	5.69	3.74	.02	0	14	.45	5	3	0	216.0569	ACID	C8H12N2O3S	CC1(C)S[C@H]2[C@@H](N)C(=O)N2[C@H]1C(=O)O
1037639	CHEMBL1614637	Chemipen | Syncillin | Pheneticillin | Phenethicillin | Penicillin-152 Potassium | Phenethicillin Potassium	0	364.42	1.41	121.24	6	2	0	5	N	2.44		2.29	-1.43	1	25	.76	7	2	0	364.1093	ACID	C17H20N2O5S	CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1037673	CHEMBL1614658	Carumonam Sodium | AMA-1080(2NA) | Ro-172301006 | Carumonam	0	466.4	-2.55	290.51	13	5	1	10	N	-.43	1.41	-1.19	-6.04	1	30	.1	16	7	2	466.0213	ACID	C12H14N6O10S2	NC(=O)OC[C@@H]1[C@H](NC(=O)\C(=N/OCC(=O)O)\c2csc(N)n2)C(=O)N1S(=O)(=O)O
1037688	CHEMBL1614665	Cefclidin	0	550.61	-4.41	259.56	11	3	2	8	N	2.07		-3.74	-3.26	1	37	.12	14	5	1	550.1417	ACID	C21H26N8O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[N+]34CCC(CC3)(CC4)C(=O)N)\c5nsc(N)n5
1038536	CHEMBL1615585		0	272.28	-3.75	135.23	7	2	0	4	N	2.59	4.88	-1.87	-5.55	0	18	.4	7	3	0	272.0467	ACID	C10H12N2O5S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O
1040236	CHEMBL1617285	Cefomonil | CGP-71741E | Cefsulodin Sodium Salt Hydrate | ABBOTT-46811 | Cefsulodin Sodium | Cefsulodin	0	533.55	.16	221.72	9	4	1	8	N	.29		-5.99	-6.39	2	36	.21	12	5	1	533.0801	ACID	C22H21N4O8S2	NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1
1042382	CHEMBL1619431		0	584.67	.68	304.48	13	4	2	10	N	2.47	1.7	.52	-4.26	2	37	.13	13	5	1	584.0276	ACID	C20H20N6O7S4	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)/c4csc(N)n4
1042641	CHEMBL1619690		0	361.42	.21	124.37	6	2	0	5	N	2.44	2.73	2.7	-1.02	1	25	.57	7	2	0	361.1096	ACID	C17H19N3O4S	CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O
1042969	CHEMBL1620018		0	424.39	-.4	199.06	9	3	0	8	N	2.59		.26	-3.48	1	29	.28	12	4	1	424.0689	ACID	C16H16N4O8S	CO\N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)/c3occc3
1043457	CHEMBL1620506		0	424.39	-.4	199.06	9	3	0	8	N	2.59		.26	-3.48	1	29	.28	12	4	1	424.0689	ACID	C16H16N4O8S	CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)c3occc3
1043473	CHEMBL1620522		0	453.45	-.65	238.05	11	4	1	8	N	2.8	1.42	-.1	-4.89	1	30	.22	12	5	1	453.0413	ACID	C16H15N5O7S2	Nc1nc(cs1)\C(=N/OCC(=O)O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C
1045746	CHEMBL1622795		0	455.47	-.91	227.05	11	3	1	8	N	2.66	1.7	-.51	-4.26	1	30	.19	12	4	1	455.0569	ACID	C16H17N5O7S2	CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)c3csc(N)n3
1047537	CHEMBL1624586		0	533.55	.16	221.73	9	4	1	8	N	.29		-5.99	-6.39	2	36	.21	12	5	1	533.0801	ACID	C22H21N4O8S2	NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1
1049159	CHEMBL1626208		0	415.42	-4.04	201.63	10	4	0	10	N	2.49	9.62	-1.47	-4.98	0	28	.2	11	5	1	415.1049	ZWITTERION	C16H21N3O8S	CC(=O)OCC1=C(N2[C@@H](SC1)[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C2=O)C(=O)O
1051292	CHEMBL1628401		0																					C28H43N5O9S2	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCC\N=C/N.CC3(C)C[C@@H]3C(=O)N\C(=C/CCCCSC[C@H](N)C(=O)O)\C(=O)O
1052054	CHEMBL1630170		0	419.47	4.13	57.23	5	0	0	7	N			3.7	3.7	3	31	.54	6	0	0	419.1733	NEUTRAL	C25H25NO5	COc1ccc(cc1)[C@@H]2[C@H](N(C2=O)c3ccccc3)c4cc(OC)c(OC)c(OC)c4
1052055	CHEMBL1630171		0	449.5	4.12	66.46	6	0	0	8	N			3.59	3.59	3	33	.48	7	0	0	449.1838	NEUTRAL	C26H27NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc(OC)c4
1052056	CHEMBL1630172		0	449.5	4.12	66.46	6	0	0	8	N			3.77	3.77	3	33	.48	7	0	0	449.1838	NEUTRAL	C26H27NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OC)cc4
1052057	CHEMBL1630173		0	479.52	4.1	75.69	7	0	0	9	N			3.24	3.24	3	35	.43	8	0	0	479.1944	NEUTRAL	C27H29NO7	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OC)c(OC)c4
1052058	CHEMBL1630174		0	453.91	4.8	57.23	5	0	0	7	N			4.39	4.39	3	32	.48	6	0	0	453.1343	NEUTRAL	C25H24ClNO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Cl)cc4
1052059	CHEMBL1630175		0	525.59	5.7	66.46	6	0	2	10	N			5.06	5.06	4	39	.25	7	0	1	525.2151	NEUTRAL	C32H31NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(OCc5ccccc5)cc4
1052060	CHEMBL1630176		0	464.47	4.03	103.04	7	0	0	8	N			3.59	3.59	3	34	.28	9	0	0	464.1584	NEUTRAL	C25H24N2O7	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(OC)c(c4)[N+](=O)[O-]
1052061	CHEMBL1630177		0	464.47	4.03	103.04	7	0	0	8	N			3.47	3.47	3	34	.28	9	0	0	464.1584	NEUTRAL	C25H24N2O7	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(cc4)[N+](=O)[O-]
1052062	CHEMBL1630178		0	482.46	4.23	103.04	7	0	0	8	N			3.87	3.87	3	35	.27	9	0	0	482.1489	NEUTRAL	C25H23FN2O7	COc1ccc(cc1[N+](=O)[O-])[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4
1052063	CHEMBL1630179		0	419.47	4.13	57.23	5	0	0	7	N			3.23	3.23	3	31	.54	6	0	0	419.1733	NEUTRAL	C25H25NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3ccccc3)c4cc(OC)c(OC)c(OC)c4
1052514	CHEMBL1630405		0	419.47	4.13	57.23	5	0	0	7	N			3.63	3.63	3	31	.54	6	0	0	419.1733	NEUTRAL	C25H25NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1052515	CHEMBL1630406		0	419.47	4.13	57.23	5	0	0	7	N			3.43	3.43	3	31	.54	6	0	0	419.1733	NEUTRAL	C25H25NO5	COc1ccc(cc1)N2[C@@H]([C@H](C2=O)c3ccccc3)c4cc(OC)c(OC)c(OC)c4
1052516	CHEMBL1630407		0	435.47	3.89	77.46	6	1	0	7	N	9.67		2.99	2.98	3	32	.57	7	1	0	435.1682	NEUTRAL	C25H25NO6	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1052517	CHEMBL1630408		0	453.46	4.1	77.46	6	1	0	7	N	9.67		3.27	3.27	3	33	.54	7	1	0	453.1588	NEUTRAL	C25H24FNO6	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4
1052518	CHEMBL1630409		0	435.47	3.89	77.46	6	1	0	7	N	9.69		3.03	3.03	3	32	.57	7	1	0	435.1682	NEUTRAL	C25H25NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4
1052519	CHEMBL1630410		0	435.47	3.89	77.46	6	1	0	7	N	9.65		2.95	2.94	3	32	.57	7	1	0	435.1682	NEUTRAL	C25H25NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccc(O)c4
1052520	CHEMBL1630411		0	449.5	4.12	66.46	6	0	0	8	N			3.85	3.85	3	33	.48	7	0	0	449.1838	NEUTRAL	C26H27NO6	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4OC
1052521	CHEMBL1630412		0	509.55	4.08	84.92	8	0	1	10	N			2.8	2.8	3	37	.38	9	0	0	509.205	NEUTRAL	C28H31NO8	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cc(OC)c(OC)c(OC)c4
1052522	CHEMBL1630413		0	465.56	4.67	82.53	6	0	0	8	N			3.98	3.98	3	33	.36	6	0	0	465.161	NEUTRAL	C26H27NO5S	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(SC)cc4
1052523	CHEMBL1630414		0	433.5	4.62	57.23	5	0	0	7	N			4.06	4.06	3	32	.51	6	0	0	433.1889	NEUTRAL	C26H27NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(C)cc4
1052524	CHEMBL1630415		0	498.37	4.88	57.23	5	0	0	7	N			4.66	4.66	3	32	.44	6	0	0	497.0838	NEUTRAL	C25H24BrNO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Br)cc4
1052525	CHEMBL1630416		0	437.46	4.34	57.23	5	0	0	7	N			3.91	3.91	3	32	.52	6	0	0	437.1639	NEUTRAL	C25H24FNO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4
1052526	CHEMBL1630417		0	488.36	5.46	57.23	5	0	1	7	N			4.86	4.86	3	33	.41	6	0	1	487.0953	NEUTRAL	C25H23Cl2NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(Cl)c(Cl)c4
1052527	CHEMBL1630418		0	455.45	4.54	57.23	5	0	0	7	N			3.64	3.64	3	33	.49	6	0	0	455.1544	NEUTRAL	C25H23F2NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)c(F)c4
1052528	CHEMBL1630419		0	487.47	5.07	57.23	5	0	1	8	N			4.5	4.5	3	35	.42	6	0	1	487.1607	NEUTRAL	C26H24F3NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(cc4)C(F)(F)F
1052529	CHEMBL1630420		0	451.47	3.65	97.69	7	2	0	7	N	9.67		2.39	2.38	3	33	.53	8	2	0	451.1631	NEUTRAL	C25H25NO7	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4
1052530	CHEMBL1630421		0	450.48	3.14	103.48	7	2	0	7	N	9.69	4.19	2.19	2.19	3	33	.42	8	3	0	450.1791	NEUTRAL	C25H26N2O6	COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4
1052531	CHEMBL1630422		0	434.48	3.39	83.25	6	1	0	7	N		4.35	2.42	2.42	3	32	.45	7	2	0	434.1842	NEUTRAL	C25H26N2O5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4
1052532	CHEMBL1630423		0	434.48	3.39	83.25	6	1	0	7	N		4.19	2.79	2.79	3	32	.45	7	2	0	434.1842	NEUTRAL	C25H26N2O5	COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1052533	CHEMBL1630424		0	452.47	3.59	83.25	6	1	0	7	N		4.19	3.07	3.07	3	33	.44	7	2	0	452.1748	NEUTRAL	C25H25FN2O5	COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4
1052534	CHEMBL1630425		0	450.48	3.14	103.48	7	2	0	7	N	9.67	4.35	1.78	1.78	3	33	.42	8	3	0	450.1791	NEUTRAL	C25H26N2O6	COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4
1052535	CHEMBL1630426		0	449.5	2.64	109.27	7	2	0	7	N		4.35	1.59	1.58	3	33	.42	8	4	0	449.1951	NEUTRAL	C25H27N3O5	COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4
1053453	CHEMBL1631107	Cefquinome | Cefquinome Sulfate | HR111V-Sulfate	0	528.6	.41	207.45	9	2	1	7	N	2.43	1.7	-1.55	-1	2	36	.22	11	3	1	528.125	ACID	C23H24N6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc4CCCCc34)\c5csc(N)n5
1053759	CHEMBL1631257		0	359.37	2.4	77.46	6	1	0	6	N	9.58		1.76	1.76	2	26	.8	7	1	0	359.1369	NEUTRAL	C19H21NO6	COc1ccc(cc1O)N2C(CC2=O)c3cc(OC)c(OC)c(OC)c3
1053763	CHEMBL1631260		0	359.37	2.4	77.46	6	1	0	6	N	9.67		2.06	2.05	2	26	.8	7	1	0	359.1369	NEUTRAL	C19H21NO6	COc1ccc(cc1O)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3
1053764	CHEMBL1631261		0	373.4	2.86	77.46	6	1	0	6	N	9.67		2.59	2.59	2	27	.79	7	1	0	373.1525	NEUTRAL	C20H23NO6	COc1ccc(cc1O)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1053766	CHEMBL1631263		0	373.4	2.86	77.46	6	1	0	6	N	9.58		2.29	2.29	2	27	.79	7	1	0	373.1525	NEUTRAL	C20H23NO6	COc1ccc(cc1O)N2C(C(C)C2=O)c3cc(OC)c(OC)c(OC)c3
1053768	CHEMBL1631265		0	331.34	2.86	48	4	0	0	5	N			2.84	2.84	2	24	.79	5	0	0	331.122	NEUTRAL	C18H18FNO4	COc1cc(cc(OC)c1OC)N2C(CC2=O)c3ccc(F)cc3
1053769	CHEMBL1631266		0	403.43	2.6	75.69	7	0	0	8	N			3	3	2	29	.63	8	0	0	403.1631	NEUTRAL	C21H25NO7	COc1cc(OC)c(cc1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3
1053770	CHEMBL1631267		0	343.37	2.64	57.23	5	0	0	6	N			2.7	2.7	2	25	.76	6	0	0	343.142	NEUTRAL	C19H21NO5	COc1ccc(cc1)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3
1053771	CHEMBL1631268		0	357.4	3.1	57.23	5	0	0	6	N			3.23	3.23	2	26	.74	6	0	0	357.1576	NEUTRAL	C20H23NO5	COc1ccc(cc1)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1053773	CHEMBL1631270		0	403.43	2.6	75.69	7	0	0	8	N			2.19	2.19	2	29	.63	8	0	0	403.1631	NEUTRAL	C21H25NO7	COc1cc(cc(OC)c1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3
1053774	CHEMBL1631271		0	403.43	2.6	75.69	7	0	0	8	N			2.63	2.63	2	29	.63	8	0	0	403.1631	NEUTRAL	C21H25NO7	COc1ccc(C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3)c(OC)c1OC
1053775	CHEMBL1631272		0	373.4	2.62	66.46	6	0	0	7	N			2.41	2.41	2	27	.7	7	0	0	373.1525	NEUTRAL	C20H23NO6	COc1ccc(cc1OC)C2CC(=O)N2c3cc(OC)c(OC)c(OC)c3
1053776	CHEMBL1631273		0	387.43	3.08	66.46	6	0	0	7	N			2.94	2.94	2	28	.68	7	0	0	387.1682	NEUTRAL	C21H25NO6	COc1ccc(cc1OC)C2C(C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1053778	CHEMBL1631275		0	319.38	2.5	76.23	4	0	0	5	N			2.8	2.8	2	22	.79	5	0	0	319.0878	NEUTRAL	C16H17NO4S	COc1cc(cc(OC)c1OC)N2C(CC2=O)c3cccs3
1053779	CHEMBL1631276		0	393.43	3.55	57.23	5	0	0	6	N			3.74	3.74	3	29	.6	6	0	0	393.1576	NEUTRAL	C23H23NO5	COc1ccc2cc(ccc2c1)C3CC(=O)N3c4cc(OC)c(OC)c(OC)c4
1054580	CHEMBL1631751		0	498.62	5.16	65.12	5	1	1	7	N	11.92	7.83	3.14	2.75	3	37	.46	7	1	1	498.2631	NEUTRAL	C30H34N4O3	C[C@@H](NC(=O)N1[C@H](Oc2ccc(cc2)N3CCN(C)CC3)[C@H](Cc4ccccc4)C1=O)c5ccccc5
1054585	CHEMBL1631753		0	284.31	1.29	75.79	4	2	0	3	N	12.12	4.19	1.87	1.87	2	21	.66	5	3	0	284.1161	NEUTRAL	C16H16N2O3	COc1ccc(cc1N)C2C(O)C(=O)N2c3ccccc3
1054588	CHEMBL1631755		0	574.82	5.64	132.91	5	3	2	14	N	11.92		5.04	5.04	1	40	.25	8	3	1	574.3553	NEUTRAL	C31H50N4O4S	CC[C@@H](NC(=O)N1C(CC1=O)SC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)c2ccccc2
1054592	CHEMBL1631756		0	550.6	6.23	105.17	6	2	2	10	N	4.3		4.97	2.14	4	41	.23	8	2	1	550.2104	ACID	C33H30N2O6	CCOc1ccccc1C[C@H]2[C@@H](Oc3ccc(cc3)C(=O)O)N(C(=O)NC(c4ccccc4)c5ccccc5)C2=O
1055979	CHEMBL1641699		0	353.81	3.13	63.38	4	0	0	5	N		1.31	1.91	1.91	3	25	.4	6	0	0	353.1043	NEUTRAL	C18H16ClN5O	ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4
1055980	CHEMBL1641700		0	388.25	3.79	63.38	4	0	0	5	N		1.31	2.32	2.32	3	26	.38	6	0	0	387.0654	NEUTRAL	C18H15Cl2N5O	ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4Cl
1055981	CHEMBL1641701		0	388.25	3.79	63.38	4	0	0	5	N		1.31	2.67	2.67	3	26	.38	6	0	0	387.0654	NEUTRAL	C18H15Cl2N5O	ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccc(Cl)cc4
1055982	CHEMBL1641702		0	432.7	3.88	63.38	4	0	0	5	N		1.31	2.49	2.49	3	26	.35	6	0	0	431.0149	NEUTRAL	C18H15BrClN5O	ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4ccccc4Br
1055983	CHEMBL1641703		0	432.7	3.88	63.38	4	0	0	5	N		1.31	3.36	3.36	3	26	.35	6	0	0	431.0149	NEUTRAL	C18H15BrClN5O	ClC1C(N(\N=C\CCn2nnc3ccccc23)C1=O)c4cccc(Br)c4
1289485	CHEMBL1968194		0	402.79	1.53	124.32	5	2	0	5	N			5.09	5.09	2	28	.34	9	2	0	402.0731		C18H15ClN4O5	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-]
1289500	CHEMBL1968209		0	359.76	2.44	95.22	4	1	0	5	N			11.04	11.04	2	25	.38	7	1	0	359.0673		C17H14ClN3O4	[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1289605	CHEMBL1968314		0	360.79	2.29	78.87	4	2	0	5	N			3.98	3.98	2	25	.63	6	2	0	360.0877		C18H17ClN2O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1289721	CHEMBL1968430		0	361.74	2.16	115.45	5	2	0	4	N	5.85		4.34	2.9	2	25	.38	8	2	0	361.0465	ACID	C16H12ClN3O5	Oc1ccccc1C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-]
1289761	CHEMBL1968470		0	420.64	2.94	73.21	4	1	0	2	N	10.97	1.69	2.18	2.18	2	25	.6	6	1	0	418.9672	NEUTRAL	C17H11BrClN3O3	Oc1ccc(Br)cc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1289791	CHEMBL1968500		0	361.78	1.51	104.89	5	3	0	4	N			2.88	2.88	2	25	.44	7	4	0	361.0829	NEUTRAL	C17H16ClN3O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3
1289929	CHEMBL1968638		0	392.24	2.3	78.51	3	2	0	4	N		1.03	3.98	3.98	2	26	.62	6	2	0	391.049	NEUTRAL	C18H15Cl2N3O3	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(Cl)cc3
1290716	CHEMBL1969425		0	402.27	3.01	43.86	3	0	0	3	N			1.08	1.08	2	27	.59	5	0	0	401.0698	NEUTRAL	C20H17Cl2N3O2	CN1N(C(=O)C(=C1C)N2C(C(Cl)C2=O)c3ccc(Cl)cc3)c4ccccc4
1291249	CHEMBL1969958		0	349.21	3.21	49.41	2	1	0	4	N	8.15	3.64	5.59	5.51	2	23	.68	4	1	0	348.0432	NEUTRAL	C17H14Cl2N2O2	ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccccc3Cl
1291934	CHEMBL1970643		0	576.47	5.09	145.45	6	2	2	7	N	13.84	7.14	4.69	4.5	4	37	.23	8	2	1	575.0143	NEUTRAL	C25H19Cl2N3O5S2	COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5ccccc5O
1292008	CHEMBL1970717		0	410.65	2.27	95.66	4	3	0	3	N	8.64		2.36	2.33	2	24	.41	6	4	0	408.9829	NEUTRAL	C16H13BrClN3O3	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)ccc3O
1292096	CHEMBL1970805		0	526.6	3.59	118.08	6	1	1	9	N	7.76	2.48	3.94	3.79	3	38	.34	7	1	0	526.1562	NEUTRAL	C30H26N2O5S	CC(=O)C1=CSC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OC(c4ccccc4)c5ccccc5
1292191	CHEMBL1970900		0	177.2	.9	38.33	2	1	0	2	Y	9.7	.48	3.59	3.57	1	13	.68	3	1	0	177.079	NEUTRAL	C10H11NO2	COc1ccc(cc1)[C@@H]2CC(=O)N2
1292522	CHEMBL1971231		0	554.96	2.38	165.06	8	3	1	5	N	6.99		6.94	6.39	3	38	.25	11	3	1	554.0663	NEUTRAL	C25H19ClN4O7S	CC1=Nc2ccc(cc2C(=O)N1c3ccc(cc3)C(=O)NN4C(C(Cl)C4=O)c5ccccc5O)S(=O)(=O)O
1292837	CHEMBL1971546		0	300.27	.23	83.99	5	0	0	4	N			2.16	2.16	1	22	.45	7	0	0	300.0746	NEUTRAL	C15H12N2O5	COc1ccc(cc1)N2C(C=O)C(N3C(=O)C=CC3=O)C2=O
1292994	CHEMBL1971703		0	265.31	2.73	29.54	2	0	0	4	N			6.14		2	20	.8	3	0	0	265.1103		C17H15NO2	C=CN1[C@H]([C@@H](Oc2ccccc2)C1=O)c3ccccc3
1293302	CHEMBL1972011		0	371.77	2.17	82.44	5	1	0	3	N	10.93	6.08	2.75	2.73	2	26	.66	7	1	0	371.0673	NEUTRAL	C18H14ClN3O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1293576	CHEMBL1972285		0	447.87	1.71	117.2	6	3	0	7	N			6.53	6.53	2	31	.44	9	3	0	447.1197	NEUTRAL	C21H22ClN3O6	CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3ccc(O)c(OC)c3
1293739	CHEMBL1972448		0	383.83	2.1	78.51	3	2	0	5	N		4.26	1.72	1.72	2	27	.61	6	2	0	383.1037	NEUTRAL	C20H18ClN3O3	CC(=O)Nc1ccc(cc1)C(=O)NN2C(\C=C\c3ccccc3)C(Cl)C2=O
1293992	CHEMBL1972701		0	354.44	4.87	23.55	2	0	0	5	N		11.98	3.44	.45	3	27	.61	3	0	0	354.1732	BASE	C24H22N2O	CN(C1C(\C=C\c2ccccc2)N(C1=O)c3ccccc3)c4ccccc4
1294033	CHEMBL1972742		0	385.8	2.4	71.44	5	0	0	4	N			7.76	7.76	2	27	.6	7	0	0	385.0829		C19H16ClN3O4	COc1ccc(cc1OC)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1294281	CHEMBL1972990		0	344.79	2.53	58.64	3	1	0	5	N			1.48	1.48	2	24	.67	5	1	0	344.0928		C18H17ClN2O3	COc1ccccc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1294864	CHEMBL1973573		0	381.42	4.25	46.61	3	0	0	4	N		5.32	3.99	3.98	4	29	.3	4	0	0	381.1365	NEUTRAL	C25H19NO3	CC(=O)O[C@H]1[C@H](N(C1=O)c2ccccc2)c3cc4ccccc4c5ccccc35
1295536	CHEMBL1974245		0	417.84	1.6	96.97	5	2	0	6	N	12.5	5.4	5.09	5.09	2	29	.55	8	2	0	417.1091	NEUTRAL	C20H20ClN3O5	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3
1295616	CHEMBL1974325		0	524.68	.55	196.11	9	3	1	7	N	12.98		2.87	2.87	1	34	.34	9	3	0	524.1222	NEUTRAL	C22H28N4O5S3	CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4
1295643	CHEMBL1974352		0	433.84	1.36	117.2	6	3	0	6	N	9.07	5.71	3.71	3.69	2	30	.47	9	3	0	433.1041	NEUTRAL	C20H20ClN3O6	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3OC
1296098	CHEMBL1974807		0	409.66	3.05	69.64	3	2	0	4	N	10.64		1.89	1.89	2	24	.6	5	2	0	407.9876	NEUTRAL	C17H14BrClN2O3	Oc1ccc(Br)cc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1296237	CHEMBL1974946		0	329.35	2.6	72.91	5	0	0	4	N			1.47	1.47	0	24	.45	6	0	0	329.1263	NEUTRAL	C18H19NO5	CC(=O)O[C@H]1C#C\C=C/C#CC[C@H]2[C@H]1N(C(=O)OC(C)(C)C)C2=O
1296903	CHEMBL1975612		0	370.75	2.32	98.79	5	0	0	3	N			1.31	1.31	2	26	.36	8	0	0	370.0469	NEUTRAL	C17H11ClN4O4	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1297141	CHEMBL1975850		0	187.19	-.96	75.63	4	2	0	4	N	9.88	.82	1.83	1.83	0	13	.44	5	2	0	187.0845	NEUTRAL	C8H13NO4	COC(=O)CC1NC(=O)[C@@H]1C(C)O
1298084	CHEMBL1976793		0	560.47	5.33	125.21	5	1	2	7	N	7.41		2.7	2.27	4	36	.24	7	1	1	559.0194	NEUTRAL	C25H19Cl2N3O4S2	COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5ccccc5
1298249	CHEMBL1976958		0	341.4	1.79	70	4	2	0	7	N			5.37	5.37	2	25	.75	5	2	0	341.1627	NEUTRAL	C20H23NO4	C[C@@H](N1[C@H]([C@H](CO)OCc2ccccc2)[C@H](O)C1=O)c3ccccc3
1298441	CHEMBL1977150		0	320.41	2.2	66.07	3	0	0	7	N			2.71	2.71	1	22	.57	5	0	0	320.1195	NEUTRAL	C16H20N2O3S	Cc1ccc(cc1)S(=O)(=O)N(CC=C)C2CC(=O)N2CC=C
1298595	CHEMBL1977304		0	172.18	-.07	67.43	3	2	0	3	N	10.6	2.02	3.03	3.03	0	12	.59	5	2	0	172.0848	NEUTRAL	C7H12N2O3	CCC1NC(=O)C1NC(=O)OC
1298936	CHEMBL1977645		0	283.32	2.31	38.77	3	0	0	5	N			2.94	2.94	2	21	.62	4	0	0	283.1208	NEUTRAL	C17H17NO3	COCO[C@H]1[C@H](N(C1=O)c2ccccc2)c3ccccc3
1299479	CHEMBL1978188		0	355.78	2.41	62.21	4	0	0	3	N			4.06	4.06	2	25	.63	6	0	0	355.0724		C18H14ClN3O3	COc1ccccc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1299790	CHEMBL1978499		0	439.36	6.41	61.44	2	0	1	3	N			3.79	3.79	4	29	.27	3	0	1	438.036	NEUTRAL	C23H16Cl2N2OS	Cc1ccc2nc(sc2c1)c3ccc(cc3)N4C(C(Cl)C4=O)c5ccc(Cl)cc5
1300287	CHEMBL1978996		0	357.79	1.63	78.51	3	2	0	4	N	10.9	1.2	4.14	4.14	2	25	.65	6	2	0	357.088	NEUTRAL	C18H16ClN3O3	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3
1300404	CHEMBL1979113		0																					C13H27NO2SSi	CCS[C@H]1NC(=O)C1[C@H](C)O[Si](C)(C)C(C)(C)C
1300418	CHEMBL1979127		0	474.57	-1.16	167.13	7	4	0	9	N	13.92	3.7	3.02	3.02	1	33	.33	9	5	0	474.1937	NEUTRAL	C23H30N4O5S	CC(C)C[C@H](N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)C
1300689	CHEMBL1979398		0	506.66	.84	175.88	8	2	1	7	N	3.12	.69	3.05	-.59	1	33	.4	8	2	0	506.1116	ACID	C22H26N4O4S3	CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccccc4
1301766	CHEMBL1980475		0	522.66	.59	196.11	9	3	1	7	N	10.99		1.47	1.47	1	34	.34	9	3	0	522.1065	NEUTRAL	C22H26N4O5S3	CCCN1CN(CSC1=S)[C@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccc(O)cc4
1301772	CHEMBL1980481		0	439.69	3.04	78.87	4	2	0	5	N	4.42	.22	-.68	-3.57	2	26	.55	6	2	0	437.9982	ACID	C18H16BrClN2O4	COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1301851	CHEMBL1980560		0	456.55	5.73	33.2	2	0	1	2	N	8.52		3.85	3.8	3	25	.28	3	0	1	453.9042	NEUTRAL	C18H10BrCl3N2O	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3cc4cc(Br)ccc4nc3Cl
1302050	CHEMBL1980759		0	360.75	1.66	121.24	5	2	0	4	N	9.74	8.8	-.14	-1.55	2	25	.28	8	3	0	360.0625	BASE	C16H13ClN4O4	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-]
1302098	CHEMBL1980807		0	373.79	1.39	98.74	4	3	0	4	N	10.88		5.07	5.07	2	26	.56	7	3	0	373.0829	NEUTRAL	C18H16ClN3O4	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(O)cc3
1302345	CHEMBL1981054		0	506.66	.69	175.88	8	2	1	6	N	3.12	.65	2.89	-.75	1	33	.42	8	2	0	506.1116	ACID	C22H26N4O4S3	CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccccc4
1302565	CHEMBL1981274		0	544.99	2.47	173.07	7	2	1	5	N	-2.02	.41	-.9	-4.41	3	36	.28	10	2	0	544.0278	ACID	C23H17ClN4O6S2	CC1=Nc2ccc(cc2C(=O)N1c3ccc(cc3)C(=O)NN4C(C(Cl)C4=O)c5cccs5)S(=O)(=O)O
1302587	CHEMBL1981296		0	421.49	-.1	164.02	6	1	0	8	N	12.8		-4.49	-4.49	1	28	.46	8	1	0	421.0766	NEUTRAL	C18H19N3O5S2	CC(=O)OCC1=C(CCC#N)N2C(C(NC(=O)Cc3cccs3)C2=O)[S+]([O-])C1
1303777	CHEMBL1982486		0	490.99	6.39	33.2	2	0	1	2	N			7.29	7.29	3	26	.24	3	0	1	487.8652	NEUTRAL	C18H9BrCl4N2O	ClC1C(N(C1=O)c2c(Cl)cccc2Cl)c3cc4cc(Br)ccc4nc3Cl
1303799	CHEMBL1982508		0	460.55	-1.48	167.13	7	4	0	8	N	5.83		5.69	3.14	1	32	.34	9	5	0	460.178	ACID	C22H28N4O5S	CC(C)C[C@H](NC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)C(N)c3ccccc3)C(=O)N12)C(=O)O
1303804	CHEMBL1982513		0	329.78	2.25	75.43	3	2	0	3	N	9.28	3.4	3.25	3.24	2	23	.52	5	3	0	329.0931	NEUTRAL	C17H16ClN3O2	Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3
1304597	CHEMBL1983306		0	488.56	3.8	69.64	3	2	0	4	N		3.16	2.9	2.9	2	25	.51	5	2	0	485.8981	NEUTRAL	C17H13Br2ClN2O3	Oc1c(Br)cc(Br)cc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1304717	CHEMBL1983426		0	371.39	2.06	79.38	5	0	0	3	N	10.37	5.87	3.71	3.53	1	27	.6	8	0	0	371.1481	NEUTRAL	C19H21N3O5	CCOC(=O)N1C2C=C(C)C(ON2C(=O)c3ccccc3)C4C(C)C(=O)N14
1304734	CHEMBL1983443		0	269.3	1.47	46.61	3	0	0	2	Y		3.01	4.76	4.76	1	20	.76	4	0	0	269.1052	NEUTRAL	C16H15NO3	COc1ccc(cc1)N2[C@@H]3[C@@H]4CC(=O)C=C4CC3C2=O
1304796	CHEMBL1983505		0	415.83	2.38	80.67	6	0	0	5	N			-.97	-.97	2	29	.55	8	0	0	415.0935		C20H18ClN3O5	COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1305113	CHEMBL1983822		0	257.74	2.14	54.84	3	0	0	3	Y		3.69	1.32	1.32	1	16	.62	3	0	0	257.0277	NEUTRAL	C11H12ClNO2S	COC1C(N(SC)C1=O)c2ccccc2Cl
1305238	CHEMBL1983947		0	566.5	5.18	153.46	5	1	2	7	N	11.4	2.6	4.89	4.89	4	35	.24	7	1	1	564.9758	NEUTRAL	C23H17Cl2N3O4S3	COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5cccs5
1305859	CHEMBL1984568		0	242.32	2.23	32.34	2	1	0	5	N	9.23		3.27	3.27	1	18	.63	3	1	0	242.1419	NEUTRAL	C15H18N2O	CCN(CC)C1C(NC1=O)C#Cc2ccccc2
1306021	CHEMBL1984730		0	440.68	2.26	104.89	5	3	0	4	N	10.74		6.54	6.54	2	26	.38	7	4	0	438.9934	NEUTRAL	C17H15BrClN3O4	COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3
1306065	CHEMBL1984774		0	468.36	5.72	91.77	4	1	1	3	N	3.8	11.95	2.41	-.08	3	31	.3	5	0	1	467.0262	ZWITTERION	C23H15Cl2N3O2S	SC1=Nc2ccccc2C(=O)N1c3ccc(cc3)N4C(C(Cl)C4=O)c5cccc(Cl)c5
1306067	CHEMBL1984776		0	600.73	7.15	103.39	4	2	2	5	N		2.27	1.68	1.68	4	36	.08	6	2	1	597.9358	NEUTRAL	C24H15Cl5N4O2S	CSc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c4nc5ccccc5[nH]4
1306135	CHEMBL1984844		0	378.4	-.4	153.99	7	3	0	4	N			4.71	4.71	1	26	.6	9	3	0	378.0998	NEUTRAL	C16H18N4O5S	CC(=O)Nc1ccc(cn1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1306472	CHEMBL1985181		0	360.19	3.09	52.98	3	0	0	2	N	9.33		1.31	1.3	2	24	.61	5	0	0	359.0228	NEUTRAL	C17H11Cl2N3O2	ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccc(Cl)cc4
1306662	CHEMBL1985371		0	229.23	1.04	55.4	3	1	0	2	Y			3.19		0	17	.44	4	1	0	229.0739		C13H11NO3	CC(=O)O[C@H]1C#C\C=C/C#CC[C@H]2[C@H]1NC2=O
1306785	CHEMBL1985494		0	211.26	1.86	46.61	3	0	0	2	Y	11.76		2.67	2.67	0	15	.66	4	0	0	211.1208	NEUTRAL	C11H17NO3	CC(C)(C)OC(=O)N1C2CCCC2C1=O
1306854	CHEMBL1985563		0	359.76	2.44	95.22	4	1	0	5	N	10.99	.97	4.76	4.76	2	25	.38	7	1	0	359.0673	NEUTRAL	C17H14ClN3O4	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1307026	CHEMBL1985735		0	229.23	-1.1	73.86	5	1	0	4	N	4.1		1.46	-2.68	0	16	.49	6	1	0	229.095	ACID	C10H15NO5	COC(=O)CC1NC(=O)C1C2(C)OCCO2
1307147	CHEMBL1985856		0	314.77	2.55	49.41	2	1	0	4	N		2.39	3.71	3.71	2	22	.7	4	1	0	314.0822	NEUTRAL	C17H15ClN2O2	ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccccc3
1307247	CHEMBL1985956		0	339.78	2.92	52.98	3	0	0	2	N	11.35	3.6	1.95	1.95	2	24	.62	5	0	0	339.0775	NEUTRAL	C18H14ClN3O2	Cc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1307320	CHEMBL1986029		0	469.48	1.88	108.44	8	0	0	14	N	11.49	7.57	.55	.16	2	34	.31	9	0	0	469.1737	NEUTRAL	C25H27NO8	CC(=O)OCC(=O)OC[C@H](OCc1ccccc1)[C@@H]2[C@H](OC(=O)C)C(=O)N2Cc3ccccc3
1307367	CHEMBL1986076		0	391.81	1.25	100.88	4	2	0	6	N	6.18	2.54	4.12	3.36	2	27	.57	8	2	0	391.0935	ACID	C18H18ClN3O5	CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3occc3
1308002	CHEMBL1986711		0	522.66	.45	196.11	9	3	1	6	N			5.06	5.06	1	34	.35	9	3	0	522.1065	NEUTRAL	C22H26N4O5S3	CC(C)N1CN(CSC1=S)[C@H](C(=O)N[C@H]2C3SCC(=C(N3C2=O)C(=O)O)C)c4ccc(O)cc4
1308220	CHEMBL1986929		0	331.75	1.52	95.66	4	3	0	3	N	9.91		3.73	3.73	2	23	.45	6	4	0	331.0724	NEUTRAL	C16H14ClN3O3	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3O
1308221	CHEMBL1986930		0	325.75	2.43	52.98	3	0	0	2	N			4.27	4.27	2	23	.63	5	0	0	325.0618		C17H12ClN3O2	ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccccc4
1308266	CHEMBL1986975		0	652.57	6.9	134.44	6	1	2	9	N	10.89		2.58	2.58	5	43	.14	8	1	1	651.0456	NEUTRAL	C31H23Cl2N3O5S2	COc1cc(ccc1Cl)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)N4C(C(Cl)C4=O)c5cccc(Oc6ccccc6)c5
1308539	CHEMBL1987248		0	595.59	2.47	143.97	11	0	2	14	N			3.83	3.83	2	43	.24	12	0	1	595.2054		C31H33NO11	CC(=O)OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)N2[C@H](\C=C\c3ccccc3)[C@H](Oc4ccccc4)C2=O
1308545	CHEMBL1987254		0	375.81	1.73	93.89	5	2	0	5	N	9.98		3.74	3.74	2	26	.47	7	3	0	375.0986	NEUTRAL	C18H18ClN3O4	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3
1308958	CHEMBL1987667		0	597.71	6.77	81.33	4	2	2	5	N	11.76		6.5	6.5	4	37	.12	7	2	1	594.9903	NEUTRAL	C25H18Cl5N5O2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c4nc5ccccc5[nH]4
1309034	CHEMBL1987743		0	344.79	2.53	58.64	3	1	0	5	N	9.3	7.66	3.23	2.56	2	24	.67	5	1	0	344.0928	NEUTRAL	C18H17ClN2O3	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1309268	CHEMBL1987977		0	318.33	1.44	97.75	6	0	0	4	N			1.9	1.9	1	23	.36	8	0	0	318.1328		C15H18N4O4	COc1ccc(cc1)N2[C@@H]([C@H]3COC(C)(C)O3)[C@H](N=[N+]=[N-])C2=O
1309433	CHEMBL1988142		0	341.75	2.19	73.21	4	1	0	2	N			2.54	2.54	2	24	.67	6	1	0	341.0567	NEUTRAL	C17H12ClN3O3	Oc1ccccc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1310495	CHEMBL1989204		0	360.75	1.66	121.24	5	2	0	4	N	9.56		-.04	-.05	2	25	.28	8	3	0	360.0625	NEUTRAL	C16H13ClN4O4	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(cc3)[N+](=O)[O-]
1311110	CHEMBL1989819		0	249.31	2.7	20.31	1	0	0	1	Y	3.61		2.41	-2.33	2	19	.71	2	0	0	249.1154	ACID	C17H15NO	O=C1[C@@H](C2N1CCc3ccccc23)c4ccccc4
1311119	CHEMBL1989828		0	276.33	2.1	58.64	3	1	0	5	N	9.18	1.98	3.07	3.06	1	20	.84	5	1	0	276.1474	NEUTRAL	C15H20N2O3	CCC1C(NC(=O)OC)C(=O)N1[C@@H](C)c2ccccc2
1311136	CHEMBL1989845		0	166.22	1.25	32.34	2	1	0	3	Y	10.91	2.09	3.79	3.79	0	12	.51	3	1	0	166.1106	NEUTRAL	C9H14N2O	CCN(CC)C1C(NC1=O)C#C
1311498	CHEMBL1990207		0	164.2	1.01	32.67	2	0	0	0	Y	4.5		1.29	-1.52	0	12	.5	3	0	0	164.095	ACID	C9H12N2O	C[C@@H]1C2CC(=CC=NN2C1=O)C
1311750	CHEMBL1990459		0	508.68	.65	175.88	8	2	1	6	N	12.43	4.01	.87	-1.63	1	33	.42	8	2	0	508.1273	NEUTRAL	C22H28N4O4S3	CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4
1312378	CHEMBL1991087		0	341.75	2.19	73.21	4	1	0	2	N		.82	2.07	2.07	2	24	.67	6	1	0	341.0567	NEUTRAL	C17H12ClN3O3	Oc1cccc(c1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1313038	CHEMBL1991747		0	326.43	2.16	118.03	5	2	0	8	N	5.97		-3.49	-4.92	1	21	.43	5	2	0	326.0759	ACID	C14H18N2O3S2	CCCSS[C@H]1NC(=O)[C@H]1NC(=O)COc2ccccc2
1313188	CHEMBL1991897		0	508.53	4.32	49.77	3	1	1	3	N	7.2		3.86	3.32	2	23	.38	4	1	0	506.8734	NEUTRAL	C16H12BrClINO3	COc1cc(cc(I)c1O)C2C(Cl)C(=O)N2c3ccc(Br)cc3
1313282	CHEMBL1991991		0	371.39	2.06	79.38	5	0	0	3	N		8.58	3.98	2.77	1	27	.6	8	0	0	371.1481	BASE	C19H21N3O5	CCOC(=O)N1C2ON(C(C3C(C)C(=O)N13)C(=C2)C)C(=O)c4ccccc4
1313568	CHEMBL1992277		0	474.54	5.93	33.2	2	0	1	2	N	5.48		5.1	3.43	3	26	.26	3	0	1	471.8948	ACID	C18H9BrCl3FN2O	Fc1ccc(cc1Cl)N2C(C(Cl)C2=O)c3cc4cc(Br)ccc4nc3Cl
1313585	CHEMBL1992294		0	377.78	.9	100.88	4	2	0	5	N			-.2	-.2	2	26	.6	8	2	0	377.0778	NEUTRAL	C17H16ClN3O5	COc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3occc3
1313749	CHEMBL1992458		0	520.62	3.45	149.47	6	2	1	9	N	13.69	4.89	4.38	4.38	3	36	.33	7	2	0	520.1127	NEUTRAL	C27H24N2O5S2	OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1313977	CHEMBL1992686		0	482.71	2.12	107.97	5	3	0	5	N	10.74		10.12	10.12	2	29	.45	8	3	0	481.004	NEUTRAL	C19H17BrClN3O5	COc1cc(cc(Br)c1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3
1315030	CHEMBL1993739		0	589.08	7.27	78.09	3	2	2	4	N			3.25	3.25	4	35	.11	6	2	1	585.9091	NEUTRAL	C23H12Cl6N4O2	ClC1C(N(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c3nc4ccccc4[nH]3)C1=O)c5ccc(Cl)cc5
1315190	CHEMBL1993899		0	331.75	1.52	95.66	4	3	0	3	N	2.2		2.92	.11	2	23	.45	6	4	0	331.0724	ACID	C16H14ClN3O3	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccc(O)cc3
1315277	CHEMBL1993986		0	459.49	2.93	96.97	5	2	0	8	N		4.35	3.87	3.87	3	34	.51	8	2	0	459.1794	NEUTRAL	C26H25N3O5	CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Oc3ccccc3)C2=O)c4ccccc4
1315314	CHEMBL1994023		0	330.77	2.3	69.64	3	2	0	4	N	11.56	3.51	5.55	5.55	2	23	.67	5	2	0	330.0771	NEUTRAL	C17H15ClN2O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1315840	CHEMBL1994549		0	341.75	2.19	73.21	4	1	0	2	N	11.02	2.7	1.94	1.94	2	24	.67	6	1	0	341.0567	NEUTRAL	C17H12ClN3O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1316232	CHEMBL1994941		0	387.82	1.62	87.74	4	2	0	5	N	10.71	.9	1.85	1.85	2	27	.6	7	2	0	387.0986	NEUTRAL	C19H18ClN3O4	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3
1316294	CHEMBL1995003		0	402.79	1.53	124.32	5	2	0	5	N	11.1	6.82	3.71	3.64	2	28	.34	9	2	0	402.0731	NEUTRAL	C18H15ClN4O5	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(c3)[N+](=O)[O-]
1316568	CHEMBL1995277		0	413.85	2.09	73.31	5	1	0	4	N		3.58	7.77	7.77	2	29	.61	7	1	0	413.1142	NEUTRAL	C21H20ClN3O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2C3=C(C)N(C)N(C3=O)c4ccccc4
1316976	CHEMBL1995685		0	222.24	.12	64.79	4	1	0	3	N	10.06	.13	3.48	3.48	1	16	.74	5	2	0	222.1004	NEUTRAL	C11H14N2O3	COc1ccc(OC)c(c1)N2CC(N)C2=O
1317149	CHEMBL1995858		0	301.36	-3.22	138.03	6	3	0	3	N	8.7	1.81	1.81	1.78	0	20	.47	7	4	0	301.1096	NEUTRAL	C12H19N3O4S	CC(C)(N)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O
1317247	CHEMBL1995956		0	452.13	5.05	42.43	3	0	1	3	N		10.2	2.65	.02	3	26	.32	4	0	1	449.9537	BASE	C19H13BrCl2N2O2	COc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4cc(Br)ccc4nc3Cl
1318303	CHEMBL1997012		0	508.68	.79	175.88	8	2	1	7	N	7.44	1.41	.42	-.36	1	33	.4	8	2	0	508.1273	NEUTRAL	C22H28N4O4S3	CCCN1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4
1318561	CHEMBL1997270		0	331.75	1.52	95.66	4	3	0	3	N		10.27	5.25	2.58	2	23	.45	6	4	0	331.0724	BASE	C16H14ClN3O3	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cccc(O)c3
1318973	CHEMBL1997682		0	345.78	1.75	84.66	4	2	0	4	N	9.23	1.25	.77	.76	2	24	.5	6	3	0	345.088	NEUTRAL	C17H16ClN3O3	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccc(N)cc3
1319047	CHEMBL1997756		0	401.84	1.96	87.74	4	2	0	6	N		3.41	2.96	2.96	2	28	.57	7	2	0	401.1142	NEUTRAL	C20H20ClN3O4	CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Cl)C2=O)c3ccccc3
1319662	CHEMBL1998371		0	531.58	2.89	98.74	4	3	1	4	N		.17	2.12	2.12	2	28	.42	7	3	0	528.904	NEUTRAL	C18H14Br2ClN3O4	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)cc(Br)c3O
1319689	CHEMBL1998398		0	489.55	3.02	95.66	4	3	0	3	N	12.47		2.99	2.99	2	25	.35	6	4	0	486.8934	NEUTRAL	C16H12Br2ClN3O3	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)cc(Br)c3O
1320193	CHEMBL1998902		0	417.46	4.63	78.59	5	0	0	7	N	7.33		3.32	2.95	3	31	.32	7	0	0	417.1689	NEUTRAL	C24H23N3O4	CCN([C@@H]1[C@@H](N(C1=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(OC)cc3)c4ccccc4
1320544	CHEMBL1999253		0	374.82	2.51	67.87	4	1	0	6	N	11.77		2.76	2.76	2	26	.62	6	1	0	374.1033	NEUTRAL	C19H19ClN2O4	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1321011	CHEMBL1999720		0	499.54	3.69	73.21	4	1	0	2	N			1.09	1.09	2	26	.51	6	1	0	496.8777		C17H10Br2ClN3O3	Oc1c(Br)cc(Br)cc1C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1321147	CHEMBL1999856		0	447.87	1.58	106.2	6	2	0	7	N			5.83	5.83	2	31	.49	9	2	0	447.1197		C21H22ClN3O6	COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3
1321847	CHEMBL2000556		0	349.21	3.21	49.41	2	1	0	4	N		5.01	5.07	5.07	2	23	.68	4	1	0	348.0432	NEUTRAL	C17H14Cl2N2O2	ClC1C(N(NC(=O)Cc2ccccc2)C1=O)c3ccc(Cl)cc3
1323076	CHEMBL2001785		0	1396.46																		1395.5183		C55H81N17O22S2	CC(O)CNCCNC(=O)c1csc(n1)c2csc(CCNC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c3nc(nc(N)c3C)C4CC(=O)N4CC(N)C(=O)N)C(OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(OC(=O)N)C6O)c7c[nH]cn7)C(C)O)n2
1323666	CHEMBL2002375		0	370.75	2.32	98.79	5	0	0	3	N			8.64	8.64	2	26	.36	8	0	0	370.0469	NEUTRAL	C17H11ClN4O4	[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1323766	CHEMBL2002475		0	315.75	1.77	75.43	3	2	0	3	N		4.35	2.16	2.16	2	22	.52	5	3	0	315.0775	NEUTRAL	C16H14ClN3O2	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3
1324082	CHEMBL2002791		0	393.87	2.82	43.86	3	0	0	4	N	4.73	.34	10.02	7.04	2	28	.59	5	0	0	393.1244	ACID	C22H20ClN3O2	CN1N(C(=O)C(=C1C)N2C(\C=C\c3ccccc3)C(Cl)C2=O)c4ccccc4
1325202	CHEMBL2003911		0	355.78	2.41	62.21	4	0	0	3	N	12.91		12.38	12.38	2	25	.63	6	0	0	355.0724	NEUTRAL	C18H14ClN3O3	COc1ccc(cc1)C2C(Cl)C(=O)N2N3C=Nc4ccccc4C3=O
1325224	CHEMBL2003933		0	330.77	2.3	69.64	3	2	0	4	N	11.87		7.27	7.27	2	23	.67	5	2	0	330.0771	NEUTRAL	C17H15ClN2O3	Oc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1326532	CHEMBL2005241		0	336.43	3.18	32.78	3	0	0	5	N	9.55		4.59	4.59	2	25	.79	4	0	0	336.1838	NEUTRAL	C21H24N2O2	CC1(C)COC2C(N(Cc3ccccc3)Cc4ccccc4)C(=O)N12
1326993	CHEMBL2005702		0	500.4	5.84	40.54	2	1	2	2	N	6.44	1.46	5.64	3.91	2	23	.32	3	1	1	496.7987	ACID	C15H8Br2Cl3NO2	Oc1c(Cl)cc(Br)c(Cl)c1N2C(C(Cl)C2=O)c3cccc(Br)c3
1327360	CHEMBL2006069		0	303.35	1.69	63.68	4	0	0	7	N			6.38	6.38	1	22	.44	5	0	0	303.1471	NEUTRAL	C17H21NO4	CC(C)(C)OC(=O)CN1C(CC(=O)c2ccccc2)CC1=O
1327760	CHEMBL2006469		0	474.57	-1.16	167.13	7	4	0	9	N			4.81	4.81	1	33	.33	9	5	0	474.1937		C23H30N4O5S	CC(C)C[C@H](NC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)[C@@H](N)Cc3ccccc3)C(=O)N12)C(=O)O
1328628	CHEMBL2007337		0	350.2	2.43	75.43	3	2	0	3	N	8.98		2.28	2.25	2	23	.51	5	3	0	349.0385	NEUTRAL	C16H13Cl2N3O2	Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3Cl
1331933	CHEMBL2010889		0	424.47	2.49	129.08	6	2	0	5	N		7.5	4.18	3.91	2	30	.56	7	2	0	424.1093	NEUTRAL	C22H20N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccccc4)C(=O)N2[C@H]1C(=O)O
1331934	CHEMBL2010890		0	458.91	3.16	129.08	6	2	0	5	N	10.31	3.61	9.93	9.93	2	31	.52	7	2	0	458.0703	NEUTRAL	C22H19ClN2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccccc4Cl)C(=O)N2[C@H]1C(=O)O
1331935	CHEMBL2010891		0	458.91	3.16	129.08	6	2	0	5	N	10.45		3.39	3.39	2	31	.52	7	2	0	458.0703	NEUTRAL	C22H19ClN2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccc(Cl)cc4)C(=O)N2[C@H]1C(=O)O
1331936	CHEMBL2010892		0	469.47	2.39	174.9	8	2	0	6	N			4.55	4.55	2	33	.28	10	2	0	469.0944	NEUTRAL	C22H19N3O7S	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4cccc(c4)[N+](=O)[O-])C(=O)N2[C@H]1C(=O)O
1331937	CHEMBL2010893		0	469.47	2.39	174.9	8	2	0	6	N	3.16		.33	-3.33	2	33	.28	10	2	0	469.0944	ACID	C22H19N3O7S	CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(cc3)C(=O)c4ccc(cc4)[N+](=O)[O-])C(=O)N2[C@H]1C(=O)O
1331938	CHEMBL2010894		0	438.5	2.98	129.08	6	2	0	5	N	6.89		-1.27	-.77	2	31	.55	7	2	0	438.1249	NEUTRAL	C23H22N2O5S	Cc1ccc(cc1)C(=O)c2cccc(c2)C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O
1331939	CHEMBL2010895		0	431.51	1.42	132.32	6	2	0	4	N	9.55	3.44	1.7	-1.75	1	30	.69	8	2	0	431.1515	NEUTRAL	C21H25N3O5S	CC1(C)S[C@@H]2[C@H](NC(=O)c3cccc(c3)C(=O)N4CCCCC4)C(=O)N2[C@H]1C(=O)O
1331940	CHEMBL2010896		0	378.4	.86	138.31	7	2	0	5	N		5.05	2.24	2.24	1	26	.44	8	2	0	378.0886	NEUTRAL	C17H18N2O6S	CC(=O)Oc1ccc(cc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1332804	CHEMBL2011751		0	565.57	6.09	119.44	8	1	2	12	N		9.81	4.97	2.91	4	42	.16	9	1	1	565.1737	BASE	C33H27NO8	Oc1ccc(C[C@H]2[C@H](N(C(=O)Oc3cccc(c3)C(=O)OCc4ccccc4)C2=O)C(=O)OCc5ccccc5)cc1
1337247	CHEMBL2021672		0	712.67	-2.93	352.54	17	7	3	11	N			4.36	4.36	1	48	.07	22	8	2	712.133	NEUTRAL	C24H28N10O12S2	C[C@H](O)CN1C(=O)N(N=C1C2=CC(=O)C(=CN2)O)S(=O)(=O)NC(=O)N3[C@@H](C)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O
1337249	CHEMBL2021674		0	714.64	-4.2	372.77	18	8	3	12	N	9.86		1.18	1.18	1	48	.06	23	9	2	714.1122	NEUTRAL	C23H26N10O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1CN(C(=O)NS(=O)(=O)N2N=C(N(C[C@@H](O)CO)C2=O)C3=CC(=O)C(=CN3)O)C1=O)\c4csc(N)n4)C(=O)O
1337270	CHEMBL2021695		0	728.67	-3.82	372.77	18	8	3	12	N	12.22	7.95	3.95	3.37	1	49	.06	23	9	2	728.1279	NEUTRAL	C24H28N10O13S2	C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(C[C@@H](O)CO)C3=O)C4=CC(=O)C(=CN4)O
1337271	CHEMBL2021696	U-78608	0	654.59	-3.15	332.31	16	6	3	9	N	3.59	.74	3.78	.3	1	44	.09	21	7	2	654.0911	ACID	C21H22N10O11S2	CN1C(=O)N(N=C1C2=CC(=O)C(=CN2)O)S(=O)(=O)NC(=O)N3C[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c4csc(N)n4)C3=O
1339086	CHEMBL2023705	Salmotin | Adicillin | Penicillin N | Synnematin B | Cephalosporin N	0	359.4	-3.37	175.33	8	4	0	7	N	12.83		-1.36	-1.36	0	24	.34	9	5	0	359.1151	NEUTRAL	C14H21N3O6S	CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O
1341416	CHEMBL2029184	Sulopenem | CP-70429	0	349.45	-.21	164.71	7	2	0	4	N	13.24	5.56	2.62	2.61	0	21	.66	6	2	0	349.0112	NEUTRAL	C12H15NO5S3	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)S[C@H]3CC[S+]([O-])C3
1342403	CHEMBL2030349		0	297.76	2.81	71.91	4	0	0	5	N			4.08	4.08	1	19	.36	4	0	0	297.0226		C13H12ClNO3S	CSN1[C@H]([C@@H](OC(=O)C=C)C1=O)c2ccccc2Cl
1344284	CHEMBL2032212		0	329.35	2	68.23	5	1	0	5	N		2.27	3.49	3.49	2	24	.85	6	1	0	329.1263	NEUTRAL	C18H19NO5	COc1ccc(cc1)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)cc(OC)c3
1344285	CHEMBL2032213		0	329.35	2	68.23	5	1	0	5	N	13.42	8.52	2.15	1.09	2	24	.85	6	1	0	329.1263	BASE	C18H19NO5	COc1ccc(cc1)[C@H]2[C@H](O)C(=O)N2c3cc(OC)cc(OC)c3
1344286	CHEMBL2032214		0	375.37	1.74	97.69	7	2	0	6	N	12.89	8.49	1.16	.12	2	27	.74	8	2	0	375.1318	NEUTRAL	C19H21NO7	COc1ccc(cc1O)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1344392	CHEMBL2032319		0	375.37	1.74	97.69	7	2	0	6	N	11.84		4.12	4.12	2	27	.74	8	2	0	375.1318	NEUTRAL	C19H21NO7	COc1ccc(cc1O)[C@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1344393	CHEMBL2032320		0	375.37	1.74	97.69	7	2	0	6	N		.55	2.43	2.43	2	27	.74	8	2	0	375.1318	NEUTRAL	C19H21NO7	COc1ccc(cc1O)N2[C@@H]([C@H](O)C2=O)c3cc(OC)c(OC)c(OC)c3
1344394	CHEMBL2032321		0	375.37	1.74	97.69	7	2	0	6	N	6.78		4.75	3.63	2	27	.74	8	2	0	375.1318	NEUTRAL	C19H21NO7	COc1ccc(cc1O)N2[C@H]([C@H](O)C2=O)c3cc(OC)c(OC)c(OC)c3
1344395	CHEMBL2032322		0	404.37	1.88	123.28	8	1	0	7	N	6.99		2.45	1.52	2	29	.42	10	1	0	404.122	NEUTRAL	C19H20N2O8	COc1ccc(cc1[N+](=O)[O-])[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1344396	CHEMBL2032323		0	374.39	1.24	103.48	7	2	0	6	N	13.75	7.53	2.4	2.17	2	27	.58	8	3	0	374.1478	NEUTRAL	C19H22N2O6	COc1ccc(cc1N)[C@@H]2[C@H](O)C(=O)N2c3cc(OC)c(OC)c(OC)c3
1344523	CHEMBL2032448		0	968.17	1.79	297.6	12	7	3	27	N	8.63	.61	2.59	2.57	3	69	.03	18	9	2	967.4626	NEUTRAL	C50H65N9O9S	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC3CC(=O)N(C3=O)c4ccc(CCC(=O)N5CCC5=O)cc4
1344524	CHEMBL2032449		0	1082.27																		1081.5055		C54H71N11O11S	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC3CC(=O)N(C3=O)c4ccc(CCC(=O)N5CCC5=O)cc4
1344525	CHEMBL2032450		0	1198.43																		1197.5893		C60H83N11O13S	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCCSC3CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)C3=O
1344526	CHEMBL2032451		0	1312.53																		1311.6322		C64H89N13O15S	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC3CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)C3=O
1344527	CHEMBL2032452		0	1281.5																		1280.6706		C67H88N14O12	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N3CCC(CC(=O)NCCOCCOCC(=O)NCC(=O)NCc4cn(nn4)c5ccc(cc5)C(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6)CC3
1344528	CHEMBL2032453		0	1267.48																		1266.655		C66H86N14O12	CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](CCCCN)C(=O)N3CCC(CC3)C(=O)NCCOCCOCC(=O)NCC(=O)NCc4cn(nn4)c5ccc(cc5)C(=O)Nc6ccc(CCC(=O)N7CCC7=O)cc6
1349768	CHEMBL2043328		0	513.55	2.04	123.07	8	1	1	5	N		5.53	2.38	2.3	3	38	.41	11	1	1	513.2125	NEUTRAL	C27H27N7O4	Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(C3=O)c4ccc(cc4)N5CCC5=O)c6cc(O)ncn6
1352919	CHEMBL2051961		0	455.47	-.91	227.05	11	3	1	8	N	3.25		4.94	1.83	1	30	.19	12	4	1	455.0569	ACID	C16H17N5O7S2	CO\N=C(/C(=O)N[C@H]1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3csc(N)n3
1354444	CHEMBL2058680		0	328.34	.67	73.8	4	2	0	3	N	10.99		2.7	2.7	1	24	.8	6	2	0	328.1336	NEUTRAL	C17H17FN4O2	Fc1ccc(CC2=NNC(=O)C3=C2NCCC3)cc1N4CCC4=O
1355539	CHEMBL2059764		0	401.25	3.86	78.09	3	2	0	4	N	9.66		4.64	4.64	3	27	.52	6	2	0	400.0494	NEUTRAL	C19H14Cl2N4O2	Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccccc4
1355542	CHEMBL2059767		0	431.27	3.84	87.32	4	2	0	5	N	8.36	2.09	5.39	5.34	3	29	.48	7	2	0	430.0599	NEUTRAL	C20H16Cl2N4O3	COc1ccc(cc1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355544	CHEMBL2059769		0	461.3	3.83	96.55	5	2	0	6	N		.72	6.55	6.55	3	31	.43	8	2	0	460.0705	NEUTRAL	C21H18Cl2N4O4	COc1ccc(cc1OC)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355608	CHEMBL2059832		0	447.27	3.6	107.55	5	3	0	5	N			2.03	2.03	3	30	.41	8	3	0	446.0549	NEUTRAL	C20H16Cl2N4O4	COc1cc(ccc1O)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355611	CHEMBL2059835		0	417.25	3.62	98.32	4	3	0	4	N	13.36	3.16	6.63	6.63	3	28	.45	7	3	0	416.0443	NEUTRAL	C19H14Cl2N4O3	Oc1ccccc1[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355614	CHEMBL2059838		0	417.25	3.62	98.32	4	3	0	4	N	11.61		5.33	5.33	3	28	.45	7	3	0	416.0443	NEUTRAL	C19H14Cl2N4O3	Oc1ccc(cc1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355617	CHEMBL2059841		0	446.24	3.75	123.91	5	2	0	5	N	9.55	4.18	-.27	-.27	3	30	.27	9	2	0	445.0345	NEUTRAL	C19H13Cl2N5O4	[O-][N+](=O)c1ccccc1[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355620	CHEMBL2059844		0	446.24	3.75	123.91	5	2	0	5	N	13.94	7.94	3.22	2.58	3	30	.27	9	2	0	445.0345	NEUTRAL	C19H13Cl2N5O4	[O-][N+](=O)c1cccc(c1)[C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c3cc(n[nH]3)c4ccc(Cl)cc4
1355623	CHEMBL2059847		0	435.69	4.52	78.09	3	2	0	4	N	6.11	5.7	6.67	5.42	3	28	.47	6	2	0	434.0104	ACID	C19H13Cl3N4O2	Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccccc4Cl
1355626	CHEMBL2059850		0	435.69	4.52	78.09	3	2	0	4	N	4.5		5.49	1.18	3	28	.47	6	2	0	434.0104	ACID	C19H13Cl3N4O2	Cl[C@@H]1[C@H](N(NC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)C1=O)c4ccc(Cl)cc4
1357302	CHEMBL2063899		0	498.52	-1.53	276.89	13	3	1	8	N		1.63	1.2	1.2	2	32	.16	14	4	1	498.0198	NEUTRAL	C15H14N8O6S3	CO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4
1357303	CHEMBL2063900		0	512.54	-1.18	276.89	13	3	2	9	N		7.66	2.31	2.22	2	33	.15	14	4	1	512.0355	NEUTRAL	C16H16N8O6S3	CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4
1357304	CHEMBL2063901		0	526.57	-.81	276.89	13	3	2	9	N		7.75	4.33	3.82	2	34	.16	14	4	1	526.0511	NEUTRAL	C17H18N8O6S3	CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4
1357305	CHEMBL2063902		0	554.62	.25	276.89	13	3	2	12	N		6.07	3.86	3.81	2	36	.1	14	4	1	554.0824	NEUTRAL	C19H22N8O6S3	CCCCCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4
1357306	CHEMBL2063903		0	554.62	.05	276.89	13	3	2	11	N	13.94	7.4	3.24	3.08	2	36	.11	14	4	1	554.0824	NEUTRAL	C19H22N8O6S3	CC(C)CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nncs3)\c4nsc(N)n4
1357307	CHEMBL2063904		0	552.61	-.13	276.89	13	3	2	9	N	8.72		-.7	-.72	2	36	.16	14	4	1	552.0668	NEUTRAL	C19H20N8O6S3	Nc1nc(ns1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nncs5
1357308	CHEMBL2063905		0	566.63	.33	276.89	13	3	2	9	N	13.94	8.34	2.22	1.66	2	37	.16	14	4	1	566.0824	NEUTRAL	C20H22N8O6S3	Nc1nc(ns1)\C(=N\OC2CCCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nncs5
1357309	CHEMBL2063906		0	526.51	-2.69	286.7	15	4	2	10	N	10.46		3.16	3.16	2	35	.11	17	5	1	526.0801	NEUTRAL	C16H18N10O7S2	CO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4
1357310	CHEMBL2063907		0	540.53	-2.34	286.7	15	4	2	11	N	4.33	.8	3.78	.8	2	36	.1	17	5	1	540.0958	ACID	C17H20N10O7S2	CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4
1357311	CHEMBL2063908		0	554.56	-1.97	286.7	15	4	2	11	N	9.72		3.78	3.78	2	37	.1	17	5	1	554.1114	NEUTRAL	C18H22N10O7S2	CC(C)O\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4
1357312	CHEMBL2063909		0	582.61	-.91	286.7	15	4	2	14	N	11.16		3.52	3.52	2	39	.07	17	5	1	582.1427	NEUTRAL	C20H26N10O7S2	CCCCCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4
1357313	CHEMBL2063910		0	582.61	-1.11	286.7	15	4	2	13	N	11.49	4.8	.99	.99	2	39	.07	17	5	1	582.1427	NEUTRAL	C20H26N10O7S2	CC(C)CCO\N=C(/C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)CSc3nnnn3CCO)\c4nsc(N)n4
1357314	CHEMBL2063911		0	580.6	-1.29	286.7	15	4	2	11	N	11.61	4.74	1.18	1.17	2	39	.1	17	5	1	580.1271	NEUTRAL	C20H24N10O7S2	Nc1nc(ns1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nnnn5CCO
1357315	CHEMBL2063912		0	594.62	-.83	286.7	15	4	2	11	N		7.33	2.29	2.02	2	40	.11	17	5	1	594.1427	NEUTRAL	C21H26N10O7S2	Nc1nc(ns1)\C(=N\OC2CCCCC2)\C(=O)N[C@H]3[C@H]4COC(=C(N4C3=O)C(=O)O)CSc5nnnn5CCO
1357614	CHEMBL2064208		0	504.58	4.43	85.17	6	1	1	10	N	4.24		3.64	.79	5	38	.28	8	1	0	504.2274	ACID	C30H28N6O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1CCCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6
1357692	CHEMBL2064286		0	587.5	5.58	85.17	6	1	2	11	N	12.67		10.33	10.33	5	41	.2	8	1	1	586.1651	NEUTRAL	C31H28Cl2N6O2	Clc1ccc([C@@H]2[C@H](OCc3ccccc3)C(=O)N2CCCn4cnc5c(NCc6ccccc6)ncnc45)c(Cl)c1
1357693	CHEMBL2064287		0	504.58	4.19	85.17	6	1	1	10	N	4.7	1.79	10.62	7.96	5	38	.29	8	1	0	504.2274	ACID	C30H28N6O2	O=C1[C@@H](OCc2ccccc2)[C@H](N1CCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6
1357694	CHEMBL2064288		0	520.58	4.35	94.4	7	1	1	10	N		8.82	8.51	7.08	5	39	.27	9	1	0	520.2223	BASE	C30H28N6O3	COc1ccccc1[C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCn4cnc5c(NCc6ccccc6)ncnc45
1357695	CHEMBL2064289		0	505.57	4.6	82.37	6	0	1	10	N			8.31	8.31	5	38	.26	8	0	0	505.2114		C30H27N5O3	O=C1[C@@H](Oc2ccccc2)[C@H](N1CCCn3cnc4c(OCc5ccccc5)ncnc34)c6ccccc6
1357697	CHEMBL2064291		0	454.57	4.41	75.94	5	1	0	10	N		9.39	3.45	1.48	4	34	.36	7	1	0	454.2481	BASE	C27H30N6O	CCCN1[C@@H]([C@@H](CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5
1357698	CHEMBL2064292		0	472.56	4.47	75.94	5	1	0	9	N		4.82	.96	.96	4	35	.36	7	1	0	472.2387	NEUTRAL	C27H29FN6O	CC(C)N1[C@@H]([C@@H](CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5F
1357699	CHEMBL2064293		0	441.52	3.98	73.14	5	0	0	8	N	10.02	2.35	.09	.09	4	33	.39	7	0	0	441.2165	NEUTRAL	C26H27N5O2	CC(C)N1[C@@H]([C@@H](CCn2cnc3c(OCc4ccccc4)ncnc23)C1=O)c5ccccc5
1357703	CHEMBL2064296		0	440.54	3.81	75.94	5	1	0	8	N	11.48	4.78	-.91	-.91	4	33	.42	7	1	0	440.2325	NEUTRAL	C26H28N6O	CC(C)N1[C@@H]([C@@H](CCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccccc5
1357704	CHEMBL2064297		0	484.59	3.86	85.17	6	1	0	10	N	3.27		3.81	.71	4	36	.34	8	1	0	484.2587	ACID	C28H32N6O2	CO[C@H]1[C@H](N(CCCn2cnc3c(NCc4ccccc4)ncnc23)C1=O)c5ccc(cc5)C(C)C
1357705	CHEMBL2064298		0	525	5.03	85.17	6	1	2	9	N			8.52	8.52	5	38	.27	8	1	1	524.1728	NEUTRAL	C29H25ClN6O2	Clc1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2CCn4cnc5c(NCc6ccccc6)ncnc45
1357706	CHEMBL2064299		0	490.56	4.37	85.17	6	1	0	9	N		6.86	2.79	2.63	5	37	.31	8	1	0	490.2117	NEUTRAL	C29H26N6O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1CCn3cnc4c(NCc5ccccc5)ncnc34)c6ccccc6
1357710	CHEMBL2064303		0	489.57	4.84	73.14	5	0	0	9	N	4.47	3.01	6.1	4.16	5	37	.28	7	0	0	489.2165	ACID	C30H27N5O2	O=C1[C@H](CCn2cnc3c(OCc4ccccc4)ncnc23)[C@H](N1Cc5ccccc5)c6ccccc6
1360045	CHEMBL2069901		0	616.54	-2.1	334.05	16	7	3	13	N			1.26	1.26	2	41	.03	19	8	2	616.053	NEUTRAL	C20H20N6O13S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H](COC(=O)CNC(=O)c3ccc(O)c(O)c3)N(C2=O)S(=O)(=O)O
1360046	CHEMBL2069902		0	644.59	-1.3	334.06	16	7	3	13	N	2.07	6.42	3.89	.72	2	43	.03	19	8	2	644.0843	ACID	C22H24N6O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)c2ccc(O)c(O)c2)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1360047	CHEMBL2069903		0	645.58	-3.61	342.92	17	7	3	13	N	9.23	.09	3.46	3.45	1	43	.04	20	8	2	645.0795	NEUTRAL	C21H23N7O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)C2=CC(=O)C(=CN2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1360048	CHEMBL2069904		0	661.58	-3.67	354.37	18	7	3	13	N	10.16	5.44	4.47	4.46	1	44	.04	21	8	2	661.0744	NEUTRAL	C21H23N7O14S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)CNC(=O)C2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1360049	CHEMBL2069905		0	671.57	-2.03	351.3	18	6	3	12	N	9.86	6.02	7.41	7.4	2	45	.05	21	7	2	671.0588	NEUTRAL	C22H21N7O14S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2onc(c2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1360050	CHEMBL2069906		0	655.57	-1.98	339.86	17	6	3	12	N	3.14		4.14	.5	2	44	.05	20	7	2	655.0639	ACID	C22H21N7O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2onc(c2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1360051	CHEMBL2069907		0	671.64	-1.86	354.96	17	6	3	12	N	11.37	1.6	1.13	1.13	2	44	.05	19	7	2	671.041	NEUTRAL	C22H21N7O12S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2csc(n2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1360052	CHEMBL2069908		0	666.6	-2.4	339.6	18	6	3	12	N		7.21	3.95	3.73	2	45	.05	20	7	2	666.0799	NEUTRAL	C23H22N8O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](COC(=O)c2ccnc(n2)C3=CC(=O)C(=CN3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1360053	CHEMBL2069909		0	670.59	-2.68	354.1	17	7	3	11	N		6.97	3.09	2.95	2	45	.06	21	8	2	670.0748	NEUTRAL	C22H22N8O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)c2onc(c2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1362632	CHEMBL2074822	Cefluprenam	0	556.59	-4.08	259.56	11	3	2	12	N	2.55		-4.73	-4.39	1	37	.1	14	5	1	556.1323	ACID	C20H25FN8O6S2	CC[N+](C)(C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OCF)\c3nsc(N)n3)C2=O)C(=O)[O-])CC(=O)N
1362747	CHEMBL2074936	FK089	0	410.42	-.38	194.95	10	3	0	8	N	2.66	.49	-.55	-5.3	1	27	.29	10	3	0	410.0355	ACID	C15H14N4O6S2	OC(=O)CO\N=C(/C(=C)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)O)\c3cscn3
1363875	CHEMBL2079644		0	427.33	-2.57	142.19	7	4	0	6	N		2.72	.53	.53	1	30	.37	9	5	0	427.0991	NEUTRAL	C18H16F3N3O6	N[C@@H](C(=O)N[C@H]1[C@H]2COC(=C(N2C1=O)C(=O)O)\C=C/C(F)(F)F)c3ccc(O)cc3
1363876	CHEMBL2079645		0	373.36	-3.02	142.19	7	4	0	5	N		2.72	1.04	1.04	1	27	.4	9	5	0	373.1274	NEUTRAL	C18H19N3O6	C\C=C/C1=C(N2[C@H](CO1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O
1364859	CHEMBL2087199	Terminamine A	0	472.7	3.79	60.85	4	1	0	4	N		9.45	10.87	8.86	0	34	.63	5	1	0	472.3665	BASE	C29H48N2O3	CC(C)[C@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H](O)[C@@H]5[C@H](C)N(C)C)[C@@H]4CC[C@H]3C2=O)C1=O
1364860	CHEMBL2087200	Terminamine B	0	590.79	2.01	116.61	8	2	1	8	N	12.88	1.07	1.98	1.98	0	42	.33	9	2	0	590.3931	NEUTRAL	C33H54N2O7	CC(C)[C@H]1CN([C@H]2C[C@@H](OC(=O)C)[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5C[C@H](O)[C@H]([C@H](C)N(C)C)[C@@]5(C)C[C@@H](OC(=O)C)[C@H]34)[C@H]2O)C1=O
1364861	CHEMBL2087201	Terminamine C	0	632.87	3.39	116.61	8	2	1	10	N	9.1	8.65	7.89	6.59	0	45	.28	9	2	0	632.4401	BASE	C36H60N2O7	CC(C)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]3CC[C@H]4[C@@H](O)[C@H](C[C@@H](OC(=O)C)[C@]4(C)[C@@H]13)N5C[C@H](C(C)C)C5=O
1364866	CHEMBL2087206	Pachystermine B	0	458.72	4.88	43.78	3	1	0	4	N		3.66	2.51	2.51	0	33	.61	4	1	0	458.3872	NEUTRAL	C29H50N2O2	CC(C)[C@@H]1CN([C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H]([C@H](C)N(C)C)[C@@]5(C)CC[C@H]34)[C@H]2O)C1=O
1364867	CHEMBL2087207	Pachystermine A	0	456.7	5.02	40.62	3	0	1	4	N	13.79		4.34	4.34	0	33	.56	4	0	1	456.3716	NEUTRAL	C29H48N2O2	CC(C)[C@@H]1CN([C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC[C@H]3C2=O)[C@H](C)N(C)C)C1=O
1368321	CHEMBL2093132		0	403.48	-1.39	166.27	6	3	0	4	N	10.6		2.92	2.92	2	27	.53	7	4	0	403.066	NEUTRAL	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccccc34)C2=O)C(=O)O
1370060	CHEMBL2097107	Co-Amoxiclav	0																					C24H28N4O10S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O.OC\C=C\4/O[C@@H]5CC(=O)N5[C@H]4C(=O)O
1376034	CHEMBL2103764	Cefetamet | Cefetamet Pivoxil HCl	0	397.43	-.2	200.74	9	3	0	5	N		8.02	1.91	1.36	1	26	.34	10	4	0	397.0515	NEUTRAL	C14H15N5O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C)\c3csc(N)n3
1376056	CHEMBL2103786	Sulbenicillin | Sulbenicillin Sodium | Sulfobenzylpenicillin	0	414.45	.42	174.75	8	3	0	5	N	2.97	8.47	.95	-1.59	1	27	.46	9	3	0	414.0555	ACID	C16H18N2O7S2	CC1(C)S[C@@H]2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O
1376142	CHEMBL2103872	CXA-101 | FR-264205 | Ceftolozane | Ceftolozane Sulfate	0	666.69	-6.4	355.75	15	7	3	12	N		8.14	2.45	1.66	2	45	.05	20	10	2	666.1751	NEUTRAL	C23H30N12O8S2	Cn1c(N)c(NC(=O)NCCN)c[n+]1CC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)[O-])\c4nsc(N)n4)C3=O)C(=O)O
1376172	CHEMBL2103902	Cefpimizole | U-63196E | AC-1370 | U-63196 | Cefpimizole Sodium	0	670.67	-1.74	276.54	12	5	2	12	N	4.39	9.16	1.02	-1.01	3	46	.08	16	5	1	670.1152	ZWITTERION	C28H26N6O10S2	OC(=O)C1=C(C[n+]2ccc(CCS(=O)(=O)[O-])cc2)CS[C@@H]3[C@H](NC(=O)[C@H](NC(=O)c4nc[nH]c4C(=O)O)c5ccccc5)C(=O)N13
1376177	CHEMBL2103907	Penimocycline	0	805.85	-3.31	291.66	15	9	3	9	N	12.3		2.4	2.4	2	57	.07	17	9	2	805.2629	NEUTRAL	C39H43N5O12S	CN(C)[C@H]1C2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN[C@@H](C(=O)N[C@H]4[C@H]5SC(C)(C)[C@@H](N5C4=O)C(=O)O)c6ccccc6)C(=O)c7c(O)cccc7[C@@]3(C)O
1376234	CHEMBL2103964	Rotamicillin	0	549.64	1.25	165.49	8	4	1	8	N	3.08	.33	.92	-1.03	2	39	.36	10	4	0	549.2046	ACID	C28H31N5O5S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)c5ccccc5)C(=O)N2[C@H]1C(=O)O
1376252	CHEMBL2103982	Piroxicillin	0	672.69	.83	299.95	13	8	3	9	N			3.66	3.66	3	46	.15	17	9	2	672.1421		C27H28N8O9S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)Nc3cnc(Nc4ccc(cc4)S(=O)(=O)N)nc3O)c5ccc(O)cc5)C(=O)N2[C@H]1C(=O)O
1376337	CHEMBL2104067	110264 | Cefaparole	0	493.58	-2.12	237.58	10	4	0	7	N	12.66	2.23	1.42	1.42	2	32	.24	10	5	0	493.0548	NEUTRAL	C19H19N5O5S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccc(O)cc4)C3=O)C(=O)O)s1
1376410	CHEMBL2104140	Cefrotil	0	414.48	.52	136.39	7	3	0	5	N	10.01	8.49	4.1	2.98	1	29	.6	8	3	0	414.1362	NEUTRAL	C20H22N4O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccc(cc3)C4=NCCCN4)C2=O)C(=O)O
1376420	CHEMBL2104150		0	363.39	-3.01	147.26	7	3	0	5	N			-2.1	-2.1	1	25	.47	8	4	0	363.0889		C16H17N3O5S	COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
1376422	CHEMBL2104152	64011 | Cefuracetime	0	423.4	-.19	173.04	9	2	0	8	N			-1.03	-1.03	1	29	.25	11	2	1	423.0736		C17H17N3O8S	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)\c3occc3
1376442	CHEMBL2104172	Cefetrizole	0	437.52	1.04	207.11	8	3	0	7	N		10.35	4.83	2.13	2	28	.42	9	3	0	437.0286	BASE	C16H15N5O4S3	OC(=O)C1=C(CSc2nc[nH]n2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13
1376448	CHEMBL2104178	Ceftioxide	0	471.46	-2.02	238.02	11	3	1	8	N	13.9		6.63	6.63	1	31	.16	13	4	1	471.0519	NEUTRAL	C16H17N5O8S2	CO\N=C(/C(=O)N[C@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3
1376536	CHEMBL2104266	SQ-11302 | Epicillin | Dexacillin	0	351.42	-2.32	138.03	6	3	0	4	N	2.91		6.1	2.42	0	24	.38	7	4	0	351.1253	ACID	C16H21N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O
1376708	CHEMBL2104438	Cefmatilen	0	514.58	-.16	303.92	13	5	2	8	N		9.32	5.7	3.81	2	32	.08	13	6	2	513.997	BASE	C15H14N8O5S4	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)SCSc4cnn[nH]4
1376712	CHEMBL2104442	Cefivitril	0	453.52	-.68	229.99	11	2	1	8	N			6.69	6.69	1	29	.28	11	2	1	453.0348		C15H15N7O4S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS\C=C\C#N)C3=O)C(=O)O
1376739	CHEMBL2104469	Cefdaloxime	0	413.43	-.92	220.97	10	4	0	6	N		7.1	4.27	4.19	1	27	.19	11	5	1	413.0464	NEUTRAL	C14H15N5O6S2	COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/O)\c3csc(N)n3)C2=O)C(=O)O
1177898	CHEMBL1831185		0	341.36	2.95	79.23	5	2	0	3	N	9.62		2.94	2.94	2	25	.84	6	2	0	341.1263	NEUTRAL	C19H19NO5	CCc1cc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(O)cc1O
1177901	CHEMBL1831187		0	341.36	2.46	57.23	5	0	0	4	N			3.57	3.57	2	25	.8	6	0	0	341.1263	NEUTRAL	C19H19NO5	COc1ccc(OC)c(c1)[C@@H]2CC(=O)N2c3ccc4OCCOc4c3
1177902	CHEMBL1831188		0	341.36	2.46	57.23	5	0	0	4	N			3.7	3.7	2	25	.8	6	0	0	341.1263	NEUTRAL	C19H19NO5	COc1ccc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(OC)c1
1177903	CHEMBL1831189		0	313.3	2	79.23	5	2	0	2	N	9.29		1.95	1.94	2	23	.83	6	2	0	313.095	NEUTRAL	C17H15NO5	Oc1ccc([C@@H]2CC(=O)N2c3ccc4OCCOc4c3)c(O)c1
1177904	CHEMBL1831190		0	313.35	3.14	70	4	2	0	4	N	9.62	.16	2.94	2.94	2	23	.85	5	2	0	313.1314	NEUTRAL	C18H19NO4	CCc1cc([C@@H]2CC(=O)N2c3ccc(OC)cc3)c(O)cc1O
1177905	CHEMBL1831191		0	327.33	2.93	79.23	5	2	0	3	N	9.62		2.33	2.32	2	24	.85	6	2	0	327.1107	NEUTRAL	C18H17NO5	CCc1cc([C@@H]2CC(=O)N2c3ccc4OCOc4c3)c(O)cc1O
1177906	CHEMBL1831192		0	373.4	3.11	88.46	6	2	0	6	N	9.62		2.64	2.63	2	27	.76	7	2	0	373.1525	NEUTRAL	C20H23NO6	CCc1cc([C@@H]2CC(=O)N2c3cc(OC)c(OC)c(OC)c3)c(O)cc1O
1177907	CHEMBL1831193		0	417.45	4.44	79.23	5	2	0	4	N	9.62		3.87	3.87	3	31	.61	6	2	0	417.1576	NEUTRAL	C25H23NO5	CCc1cc([C@@H]2[C@H](C(=O)N2c3ccc4OCCOc4c3)c5ccccc5)c(O)cc1O
1177983	CHEMBL1831269		0	433.5	4.48	57.23	5	0	0	8	N			4.14	4.14	3	32	.49	6	0	0	433.1889	NEUTRAL	C26H27NO5	CCOc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1177984	CHEMBL1831270		0	407.43	4.35	48	4	0	0	6	N			3.78	3.78	3	30	.57	5	0	0	407.1533	NEUTRAL	C24H22FNO4	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(F)cc4
1177985	CHEMBL1831271		0	432.51	4.31	51.24	5	0	0	7	N		4.86	4.14	4.14	3	32	.52	6	0	0	432.2049	NEUTRAL	C26H28N2O4	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4ccc(cc4)N(C)C
1177986	CHEMBL1831272		0	479.52	4.1	75.69	7	0	0	9	N			3.56	3.56	3	35	.43	8	0	0	479.1944	NEUTRAL	C27H29NO7	COc1ccc([C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)c(OC)c1OC
1177987	CHEMBL1831273		0	479.52	4.1	75.69	7	0	0	9	N			5.11	5.11	3	35	.43	8	0	0	479.1944	NEUTRAL	C27H29NO7	COc1cc(OC)c([C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)c(OC)c1
1177988	CHEMBL1831274		0	479.52	4.1	75.69	7	0	0	9	N			3.13	3.13	3	35	.43	8	0	0	479.1944	NEUTRAL	C27H29NO7	COc1cc(cc(OC)c1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1177989	CHEMBL1831275		0	479.52	4.1	75.69	7	0	0	9	N			3.93	3.93	3	35	.43	8	0	0	479.1944	NEUTRAL	C27H29NO7	COc1cc(OC)c(cc1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1177990	CHEMBL1831276		0	449.5	4.12	66.46	6	0	0	8	N			3.34	3.34	3	33	.48	7	0	0	449.1838	NEUTRAL	C26H27NO6	COc1ccc(cc1OC)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1177991	CHEMBL1831277		0	498.37	4.88	57.23	5	0	0	7	N			5.07	5.07	3	32	.44	6	0	0	497.0838	NEUTRAL	C25H24BrNO5	COc1ccc(cc1Br)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1177992	CHEMBL1831278		0	439.5	5.06	48	4	0	1	6	N			4.68	4.68	4	33	.39	5	0	1	439.1784	NEUTRAL	C28H25NO4	COc1cc(cc(OC)c1OC)N2[C@@H]([C@H](C2=O)c3ccccc3)c4cccc5ccccc45
1177993	CHEMBL1831279		0	445.51	4.6	57.23	5	0	0	8	N			4.68	4.68	3	33	.48	6	0	0	445.1889	NEUTRAL	C27H27NO5	COc1ccc(\C=C\[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4)cc1
1177994	CHEMBL1831280		0	433.5	4.14	57.23	5	0	0	8	N			5.78	5.78	3	32	.5	6	0	0	433.1889	NEUTRAL	C26H27NO5	COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2Cc3cc(OC)c(OC)c(OC)c3)c4ccccc4
1204534	CHEMBL1863963		0	334.45	4.16	23.55	2	0	0	4	N		8.75	4.65	3.17	2	25	.78	3	0	0	334.2045	BASE	C22H26N2O	Cc1ccc(cc1)N2C(C(CN3CCCCC3)C2=O)c4ccccc4
1205671	CHEMBL1865100		0	403.47	5.16	48	4	0	1	6	N			5.49	5.49	3	30	.53	5	0	1	403.1784	NEUTRAL	C25H25NO4	COc1ccc(cc1OC)C2C(Oc3ccccc3)C(=O)N2c4ccc(C)c(C)c4
1206453	CHEMBL1865882		0	448.45	1.13	162.3	8	1	0	8	N	9.5		1.54	1.53	2	31	.46	11	1	1	448.1053	NEUTRAL	C19H20N4O7S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3cc(C)on3)C2=O)C(=O)OCc4cc(C)on4
1215265	CHEMBL1874694		0	334.45	4.85	33.2	2	0	0	4	N		7.85	5.46	4.88	2	25	.75	3	0	0	334.2045	NEUTRAL	C22H26N2O	CCC(C)c1nc2CCCCc2c(N3CCC3=O)c1c4ccccc4
1216224	CHEMBL1875653		0	300.35	3.05	33.2	2	0	0	3	N		4.56	2.02	2.02	3	23	.7	3	0	0	300.1263	NEUTRAL	C20H16N2O	O=C1[C@H]([C@H](N1c2cccnc2)c3ccccc3)c4ccccc4
1217119	CHEMBL1876548		0	511.56	-.71	269.64	13	3	2	8	N	2.61	1.7	-.91	-4.66	2	33	.17	14	4	1	511.0515	ACID	C16H17N9O5S3	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C)/c4csc(N)n4
1217175	CHEMBL1876604		0	350.45	3.65	32.78	3	0	0	5	N		8.75	3.45	1.98	2	26	.77	4	0	0	350.1994	BASE	C22H26N2O2	COc1ccc(cc1)N2C(C(CN3CCCCC3)C2=O)c4ccccc4
1220451	CHEMBL1879880		0	286.37	2.56	49.41	2	1	0	3	Y		1.03	2.15	2.15	1	21	.87	4	1	0	286.1681	NEUTRAL	C17H22N2O2	Cc1ccc(NC(=O)C2(CCCCC2)N3CCC3=O)cc1
1224990	CHEMBL1884419		0	364.35	2.84	108.64	5	0	0	4	N			2.87	2.87	2	25	.47	7	0	0	364.0529	NEUTRAL	C16H13FN2O5S	C[C@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(F)cc3
1225140	CHEMBL1884569		0	300.35	3.05	33.2	2	0	0	3	N		6.29	3.53	3.49	3	23	.7	3	0	0	300.1263	NEUTRAL	C20H16N2O	O=C1[C@@H]([C@H](N1c2ccncc2)c3ccccc3)c4ccccc4
1227792	CHEMBL1887221		0	294.39	3.24	23.55	2	0	0	4	N		8.53	4.04	2.68	2	22	.81	3	0	0	294.1732	BASE	C19H22N2O	CN(C)CC1C(N(C1=O)c2ccc(C)cc2)c3ccccc3
1231545	CHEMBL1890974		0	338.44	3.43	32.78	3	0	0	7	N		9.48	3.86	1.73	2	25	.73	4	0	0	338.1994	BASE	C21H26N2O2	CCN(CC)CC1C(N(C1=O)c2ccc(OC)cc2)c3ccccc3
1233637	CHEMBL1893066		0	223.27	2.7	20.31	1	0	0	2	Y			3	3	2	17	.72	2	0	0	223.0997	NEUTRAL	C15H13NO	O=C1CC(N1c2ccccc2)c3ccccc3
1233770	CHEMBL1893199		0	337.37	2.94	55.84	4	0	0	4	N			4.48	4.48	2	25	.64	5	0	0	337.1314	NEUTRAL	C20H19NO4	CCOC(=O)c1ccc(cc1)N2C3C(CCOc4ccccc34)C2=O
1236717	CHEMBL1896146		0	350.2	2.43	75.43	3	2	0	3	N	10.01	2.44	1.63	1.63	2	23	.51	5	3	0	349.0385	NEUTRAL	C16H13Cl2N3O2	Nc1ccc(cc1)C(=O)NN2C([C@@H](Cl)C2=O)c3ccc(Cl)cc3
1239769	CHEMBL1899198		0	315.37	4.22	29.54	2	0	0	4	N			4.23	4.23	3	24	.68	3	0	0	315.1259	NEUTRAL	C21H17NO2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3ccccc3)c4ccccc4
1239877	CHEMBL1899306		0	382.39	3.08	108.64	5	0	0	4	N			3.08	3.08	3	27	.39	7	0	0	382.0623	NEUTRAL	C19H14N2O5S	[O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@@H](CC2=O)c3ccc4ccccc4c3
1242454	CHEMBL1901883		0	554.62	3.76	218.27	10	1	1	8	N	9.66		2.71	2.71	4	37	.25	11	1	1	554.0501	NEUTRAL	C23H18N6O5S3	CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3ccc4nsnc4c3)C2=O)C(=O)OCc5ccc6nsnc6c5
1245164	CHEMBL1904593		0	364.35	2.84	108.64	5	0	0	4	N			2.87	2.87	2	25	.47	7	0	0	364.0529	NEUTRAL	C16H13FN2O5S	C[C@@H]1[C@@H](N(C1=O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc(F)cc3
1246841	CHEMBL1906270		0	382.39	3.08	108.64	5	0	0	4	N			3.08	3.08	3	27	.39	7	0	0	382.0623	NEUTRAL	C19H14N2O5S	[O-][N+](=O)c1ccccc1S(=O)(=O)N2[C@H](CC2=O)c3ccc4ccccc4c3
1248345	CHEMBL1907794		0	421.47	-1.19	166.27	6	3	0	4	N	3.12	6.36	1.87	-1.6	2	28	.53	7	4	0	421.0566	ACID	C18H16FN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(F)ccc34)C2=O)C(=O)O
1248346	CHEMBL1907795		0	421.47	-1.19	166.27	6	3	0	4	N	13.5		1.89	1.89	2	28	.53	7	4	0	421.0566	NEUTRAL	C18H16FN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cccc(F)c34)C2=O)C(=O)O
1248347	CHEMBL1907796		0	421.47	-1.19	166.27	6	3	0	4	N	3.12	6.65	2.04	-1.34	2	28	.53	7	4	0	421.0566	ACID	C18H16FN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4c(F)cccc34)C2=O)C(=O)O
1248348	CHEMBL1907797		0	437.92	-.73	166.27	6	3	0	4	N	3.12	6.71	2.2	-1.15	2	28	.53	7	4	0	437.0271	ACID	C18H16ClN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(Cl)ccc34)C2=O)C(=O)O
1248349	CHEMBL1907798		0	431.89	-.68	138.03	6	3	0	4	N		9.13	3.89	2.17	2	29	.55	7	4	0	431.0707	BASE	C20H18ClN3O4S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4cc(Cl)ccc4c3)C2=O)C(=O)O
1248350	CHEMBL1907799		0	433.5	-1.41	175.49	7	3	0	5	N	3.12	6.65	2.2	-1.17	2	29	.49	8	4	0	433.0766	ACID	C19H19N3O5S2	COc1ccc2c(csc2c1)[C@@H](N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C
1248351	CHEMBL1907800		0	431.89	-.68	138.03	6	3	0	4	N		.36	4.09	4.09	2	29	.55	7	4	0	431.0707	NEUTRAL	C20H18ClN3O4S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4cccc(Cl)c4c3)C2=O)C(=O)O
1248352	CHEMBL1907801		0	397.45	-1.35	138.03	6	3	0	4	N	3.11	5.95	2.6	-.97	2	28	.55	7	4	0	397.1096	ACID	C20H19N3O4S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4ccccc4c3)C2=O)C(=O)O
1248353	CHEMBL1907802		0	437.92	-.44	166.27	6	3	0	4	N	3.12	6.64	2.06	-1.32	2	28	.55	7	4	0	437.0271	ACID	C18H16ClN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4c(Cl)cccc4s3)C2=O)C(=O)O
1248354	CHEMBL1907803		0	431.89	-.68	138.03	6	3	0	4	N	3.11	6.43	1.45	-2.02	2	29	.55	7	4	0	431.0707	ACID	C20H18ClN3O4S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3cccc4ccc(Cl)cc34)C2=O)C(=O)O
1248355	CHEMBL1907804		0	407.51	-.92	166.27	6	3	0	4	N	3.12	6.84	1.53	-1.75	1	27	.55	7	4	0	407.0973	ACID	C18H21N3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4CCCCc4s3)C2=O)C(=O)O
1248356	CHEMBL1907805		0	397.45	-1.35	138.03	6	3	0	4	N		6.4	2.85	2.84	2	28	.55	7	4	0	397.1096	NEUTRAL	C20H19N3O4S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3cccc4ccccc34)C2=O)C(=O)O
1248357	CHEMBL1907806		0	472.37	-.06	166.27	6	3	0	4	N	11.32		5.91	5.91	2	29	.53	7	4	0	470.9881	NEUTRAL	C18H15Cl2N3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4cc(Cl)c(Cl)cc34)C2=O)C(=O)O
1248358	CHEMBL1907807		0	437.92	-.73	166.27	6	3	0	4	N	3.12	6.93	1.53	-1.71	2	28	.53	7	4	0	437.0271	ACID	C18H16ClN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccc(Cl)cc34)C2=O)C(=O)O
1248359	CHEMBL1907808		0	427.47	-1.36	147.26	7	3	0	5	N	3.12	6.54	1.5	-1.93	2	30	.5	8	4	0	427.1202	ACID	C21H21N3O5S	COc1ccc2cc(ccc2c1)[C@@H](N)C(=O)NC3C4SCC(=C(N4C3=O)C(=O)O)C
1248360	CHEMBL1907809		0	421.47	-1.19	166.27	6	3	0	4	N	3.11	6.07	2.12	-1.43	2	28	.53	7	4	0	421.0566	ACID	C18H16FN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3csc4ccc(F)cc34)C2=O)C(=O)O
1248361	CHEMBL1907810		0	437.92	-.44	166.27	6	3	0	4	N	4.3		2.97	-.05	2	28	.55	7	4	0	437.0271	ACID	C18H16ClN3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4cc(Cl)ccc4s3)C2=O)C(=O)O
1248362	CHEMBL1907811		0	403.48	-1.1	166.27	6	3	0	4	N	10.12		3.82	3.82	2	27	.55	7	4	0	403.066	NEUTRAL	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3cc4ccccc4s3)C2=O)C(=O)O
1248521	CHEMBL1907970		0	403.48	-1.39	166.27	6	3	0	4	N	3.12	6.97	1.75	-1.48	2	27	.53	7	4	0	403.066	ACID	C18H17N3O4S2	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3csc4ccccc34)C2=O)C(=O)O
1248695	CHEMBL1908324	Metampicillin	0	361.42	.21	124.36	6	2	0	5	N		7.72	8.71	8.21	1	25	.57	7	2	0	361.1096	NEUTRAL	C17H19N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)c3ccccc3)C(=O)N2[C@H]1C(=O)O
1248725	CHEMBL1908354	Cefcanel	0	478.57	.89	211.55	9	3	0	7	N	4.5		1.59	-1.01	2	31	.38	9	3	0	478.0439	ACID	C19H18N4O5S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O)s1
1248860	CHEMBL1908941		0	698.71	2.13	211.53	11	6	3	13	N		8.42	4.57	3.66	3	49	.11	13	6	2	698.1946	NEUTRAL	C34H35FN2O11S	CS(=O)(=O)NCC#Cc1ccc(cc1)N2[C@@H]([C@@H](CC[C@H](O)c3ccc(F)cc3)C2=O)c4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4
1265223	CHEMBL1917753		0	419.6	3.54	123.51	7	0	0	14	N			5.44	5.44	0	27	.18	6	0	0	419.18	NEUTRAL	C19H33NO5S2	CCOC(=O)CN1C(C(OC)C1=O)C(CC)(CC)SSC(CC)(CC)C=O
1265224	CHEMBL1917754		0	145.18	-.1	71.47	3	1	0	2	N	13.34		-.33	-.33	0	9	.55	3	1	0	145.0197	NEUTRAL	C5H7NO2S	CC(=O)SC1CC(=O)N1
1265225	CHEMBL1917755		0	225.24	-.51	125.43	6	1	0	3	N	-.37		-1.27	-4.77	0	13	.51	6	1	0	224.9766	ACID	C5H7NO5S2	CC(=O)SC1CC(=O)N1S(=O)(=O)O
1265226	CHEMBL1917756		0	405.57	3.19	123.51	7	0	0	13	N			4.93	4.93	0	26	.2	6	0	0	405.1644	NEUTRAL	C18H31NO5S2	CCC(CC)(SSC(CC)(CC)C1C(OC)C(=O)N1CC(=O)OC)C=O
1265227	CHEMBL1917757		0	185.27	1.48	82.64	2	1	0	2	N	13.92		1.1	1.1	1	11	.71	2	1	0	184.9969	NEUTRAL	C7H7NOS2	O=C1CC(N1)Sc2cccs2
1265228	CHEMBL1917758		0	195.24	1.46	74.63	3	2	0	2	N	9.48		.84	.84	1	13	.7	3	2	0	195.0354	NEUTRAL	C9H9NO2S	Oc1ccc(SC2CC(=O)N2)cc1
1265229	CHEMBL1917759		0	211.3	2.06	93.2	3	2	0	2	N	6.17		1.88	.54	1	13	.58	2	1	0	211.0126	ACID	C9H9NOS2	Sc1ccc(SC2CC(=O)N2)cc1
1265230	CHEMBL1917760		0	275.3	1.04	128.58	6	2	0	3	N	-.25		-.73	-4.24	1	17	.63	6	2	0	274.9922	ACID	C9H9NO5S2	Oc1ccc(SC2CC(=O)N2S(=O)(=O)O)cc1
1265231	CHEMBL1917761		0	274.32	.54	134.38	6	2	0	3	N	-.32	4.01	-.89	-4.39	1	17	.47	6	3	0	274.0082	ACID	C9H10N2O4S2	Nc1ccc(SC2CC(=O)N2S(=O)(=O)O)cc1
1265235	CHEMBL1917765		0	259.3	1.29	108.35	5	1	0	3	N	-.29		.15	-3.35	1	16	.65	5	1	0	258.9973	ACID	C9H9NO4S2	OS(=O)(=O)N1C(CC1=O)Sc2ccccc2
1265236	CHEMBL1917766		0	307.43	1.14	106.44	6	0	0	8	N			3.31	3.31	0	19	.38	5	0	0	307.0912	NEUTRAL	C12H21NO4S2	CCOC(=O)CN1C(C(OC)C1=O)C(C)(C)SSC
1265237	CHEMBL1917767		0	265.33	1.07	136.6	5	1	0	3	N	-.28		-.64	-4.14	1	15	.64	5	1	0	264.9537	ACID	C7H7NO4S3	OS(=O)(=O)N1C(CC1=O)Sc2cccs2
1265238	CHEMBL1917768		0	179.24	1.7	54.4	2	1	0	2	Y	13.86		1.73	1.73	1	12	.7	2	1	0	179.0405	NEUTRAL	C9H9NOS	O=C1CC(N1)Sc2ccccc2
1265239	CHEMBL1917769		0	161.22	-.36	74.63	3	2	0	4	N			-.95	-.95	0	10	.44	3	2	0	161.051	NEUTRAL	C6H11NO2S	OCCCSC1CC(=O)N1
1265240	CHEMBL1917770		0	147.2	-.42	74.63	3	2	0	3	N			-.97	-.97	0	9	.53	3	2	0	147.0354	NEUTRAL	C5H9NO2S	OCCSC1CC(=O)N1
1265241	CHEMBL1917771		0	289.39	1.42	94.64	5	1	0	8	N	10.27		3.07	3.07	0	19	.41	5	0	0	289.1348	NEUTRAL	C13H23NO4S	CCOC(=O)CN1C(C(OC)C1=O)C(S)(CC)CC
1265242	CHEMBL1917772		0	194.25	.95	80.42	3	2	0	2	N		4.01	.69	.69	1	13	.54	3	3	0	194.0514	NEUTRAL	C9H10N2OS	Nc1ccc(SC2CC(=O)N2)cc1
1265243	CHEMBL1917773		0	291.37	1.65	147.16	6	2	0	3	N	-.29		.3	-4.02	1	17	.49	5	1	0	290.9694	ACID	C9H9NO4S3	OS(=O)(=O)N1C(CC1=O)Sc2ccc(S)cc2
1265244	CHEMBL1917774		0	203.3	1.21	74.63	3	2	0	5	N			.81	.81	0	13	.66	3	2	0	203.098	NEUTRAL	C9H17NO2S	CCC(CC)(CO)SC1CC(=O)N1
1269110	CHEMBL1928146	Monamphilectine A	0	425.61	3.44	72.98	2	1	0	5	N					0	31	.42	5	1	0	425.3042	NEUTRAL	C26H39N3O2	C[C@H]1C[C@@H](CC(C)(C)NC(=O)CN2CCC2=O)[C@H]3[C@@H]4[C@@H]1CC[C@H](C)[C@]4(CCC3=C)[N+]#[C-]
1269596	CHEMBL1928628		0	618.72	6.79	95.78	7	0	2	12	N			5.68	5.68	4	46	.1	9	0	1	618.2842	NEUTRAL	C37H38N4O5	COc1ccc(cc1)C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)c(OC)c2
1269597	CHEMBL1928629		0	648.75	6.78	105.01	8	0	2	13	N			2.84	2.84	4	48	.09	10	0	1	648.2948	NEUTRAL	C38H40N4O6	COc1ccc(C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)c(OC)c2)c(OC)c1
1269598	CHEMBL1928630		0	588.7	6.81	86.55	6	0	2	11	N			5.43	5.43	4	44	.11	8	0	1	588.2737	NEUTRAL	C36H36N4O4	COc1cc(\C=C\C(=O)c2ccccc2)ccc1OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O
1269599	CHEMBL1928631		0	626.7	7	95.78	7	0	2	12	N			7.37	7.37	5	47	.08	9	0	1	626.2529	NEUTRAL	C38H34N4O5	COc1ccc(cc1)C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)c(OC)c2
1269600	CHEMBL1926705		0	656.73	6.98	105.01	8	0	2	13	N			7.52	7.52	5	49	.08	10	0	1	656.2635	NEUTRAL	C39H36N4O6	COc1ccc(C(=O)\C=C\c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)c(OC)c2)c(OC)c1
1269601	CHEMBL1928632		0	596.67	7.01	86.55	6	0	2	11	N			7.27	7.27	5	45	.09	8	0	1	596.2424	NEUTRAL	C37H32N4O4	COc1cc(\C=C\C(=O)c2ccccc2)ccc1OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6
1269602	CHEMBL1928633		0	588.7	6.81	86.55	6	0	2	11	N			6.25	6.25	4	44	.11	8	0	1	588.2737	NEUTRAL	C36H36N4O4	COc1ccc(\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)cc2)cc1
1269603	CHEMBL1928634		0	588.7	6.81	86.55	6	0	2	11	N			7.7	7.7	4	44	.11	8	0	1	588.2737	NEUTRAL	C36H36N4O4	COc1ccccc1\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C6CCCCC6)C4=O)cc2
1269604	CHEMBL1928635		0	596.67	7.01	86.55	6	0	2	11	N			8.09	8.09	5	45	.09	8	0	1	596.2424	NEUTRAL	C37H32N4O4	COc1ccc(\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)cc2)cc1
1269605	CHEMBL1928636		0	596.67	7.01	86.55	6	0	2	11	N			3.96	3.96	5	45	.09	8	0	1	596.2424	NEUTRAL	C37H32N4O4	COc1ccccc1\C=C\C(=O)c2ccc(OCc3cn(nn3)C4C(\C=C\c5ccccc5)N(C4=O)c6ccc(C)cc6)cc2
1269606	CHEMBL1928637		0	486.56	4.7	86.55	6	0	0	9	N	4.7	1.49	4.4	1.74	3	36	.32	8	0	0	486.2267	ACID	C28H30N4O4	COc1cc(C=O)ccc1OCc2cn(nn2)C3C(\C=C\c4ccccc4)N(C5CCCCC5)C3=O
1269607	CHEMBL1928638		0	494.54	4.9	86.55	6	0	0	9	N			5.8	5.8	4	37	.24	8	0	0	494.1954	NEUTRAL	C29H26N4O4	COc1cc(C=O)ccc1OCc2cn(nn2)C3C(\C=C\c4ccccc4)N(C3=O)c5ccc(C)cc5
1272009	CHEMBL1934539		0	521.01	5.56	75.94	5	1	2	7	N			3.91	3.91	5	38	.28	7	1	1	520.1778	NEUTRAL	C30H25ClN6O	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NCc4cn(nn4)c5ccnc6cc(Cl)ccc56)C2=O
1272010	CHEMBL1934540		0	506.99	5.07	75.94	5	1	2	7	N		8.49	6.29	5.21	5	37	.31	7	1	1	506.1622	NEUTRAL	C29H23ClN6O	Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)nn3
1272011	CHEMBL1934541		0	524.98	5.27	75.94	5	1	2	7	N	12.73		-1.04	-1.04	5	38	.29	7	1	1	524.1528	NEUTRAL	C29H22ClFN6O	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NCc4cn(nn4)c5ccnc6cc(Cl)ccc56)C2=O
1272012	CHEMBL1934542		0	513.03	5.35	75.94	5	1	2	7	N		3.89	3.92	3.92	4	37	.34	7	1	1	512.2091	NEUTRAL	C29H29ClN6O	Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)nn3
1272013	CHEMBL1934543		0	521.01	5.08	75.94	5	1	2	8	N		2.88	7.13	7.13	5	38	.29	7	1	1	520.1778	NEUTRAL	C30H25ClN6O	Clc1ccc2c(ccnc2c1)n3cc(CN[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)nn3
1272014	CHEMBL1934544		0	763.68	8.5	110.75	8	0	2	10	N		8.54	6.3	5.16	8	55	.13	11	0	2	762.2138	BASE	C42H32Cl2N10O	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)Cc7cn(nn7)c8ccnc9cc(Cl)ccc89)C2=O
1272015	CHEMBL1934545		0	749.65	8.01	110.75	8	0	2	10	N		2.79	6.19	6.18	8	54	.13	11	0	2	748.1981	NEUTRAL	C41H30Cl2N10O	Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(C7=O)c9ccccc9)nn3
1272016	CHEMBL1934546		0	767.64	8.22	110.75	8	0	2	10	N			6.75	6.75	8	55	.13	11	0	2	766.1887	NEUTRAL	C41H29Cl2FN10O	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](N(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)Cc7cn(nn7)c8ccnc9cc(Cl)ccc89)C2=O
1272017	CHEMBL1934547		0	755.7	8.29	110.75	8	0	2	10	N		2.86	4.34	4.34	7	54	.13	11	0	2	754.2451	NEUTRAL	C41H36Cl2N10O	Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(C9CCCCC9)C7=O)nn3
1272018	CHEMBL1934548		0	763.68	8.02	110.75	8	0	2	11	N	4.2	1.67	5.22	2.13	8	55	.12	11	0	2	762.2138	ACID	C42H32Cl2N10O	Clc1ccc2c(ccnc2c1)n3cc(CN(Cc4cn(nn4)c5ccnc6cc(Cl)ccc56)[C@H]7[C@@H](\C=C\c8ccccc8)N(Cc9ccccc9)C7=O)nn3
1275442	CHEMBL1940586		0	829.77	5.23	102.49	6	1	2	11	N		9.27	4.72	3.18	3	53	.21	10	1	1	829.27	BASE	C42H48IN5O5	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(I)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
1275443	CHEMBL1940587		0	721.86	4.86	102.49	6	1	1	11	N		9.27	3.79	2.26	3	53	.28	10	1	0	721.3639	BASE	C42H48FN5O5	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(F)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
1275444	CHEMBL1940588		0	717.9	5.14	102.49	6	1	2	11	N		9.27	4.27	2.73	3	53	.28	10	1	1	717.389	BASE	C43H51N5O5	C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(CC1)N2CCCCC2)N3[C@H](\C=C\c4cccc(C)c4)[C@H](N5[C@H](COC5=O)c6ccccc6)C3=O)c7ccccc7
1275957	CHEMBL1941096		0	1311.67																		1310.6589		C78H94N4O12S	CCN1C=C(C(=O)OCCCOc2c3Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc2cc(c3)C(C)(C)C)c6O)C(C)(C)C)c5OCCCOC(=O)[C@@H]7N8[C@H](SC7(C)C)[C@H](NC(=O)COc9ccccc9)C8=O)C(C)(C)C)c4O)C(C)(C)C)C(=O)c%10ccc(C)nc1%10
1275959	CHEMBL1941098		0	1429.82																		1428.6677		C82H100N4O14S2	CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2O)c5OCCCOC(=O)[C@@H]6N7[C@H](SC6(C)C)[C@H](NC(=O)COc8ccccc8)C7=O)C(C)(C)C)c4O)C(C)(C)C)c3OCCCOC(=O)[C@@H]9N%10[C@H](SC9(C)C)[C@H](NC(=O)COc%11ccccc%11)C%10=O)C(C)(C)C
1285630	CHEMBL1964339		0	373.79	1.39	98.74	4	3	0	4	N			3.36	3.36	2	26	.56	7	3	0	373.0829		C18H16ClN3O4	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3ccccc3O
1286015	CHEMBL1964724		0	505.52	2.67	126.43	7	3	1	9	N	10.22	7.67	3.88	3.43	3	37	.38	10	3	0	505.1849	NEUTRAL	C27H27N3O7	CCOc1cc(NC(=O)C)ccc1C(=O)NN2C(C(Oc3ccccc3)C2=O)c4ccc(O)c(OC)c4
1286254	CHEMBL1964963		0	518.6	3.71	146.32	6	1	1	9	N	13.34	1.71	2.65	2.65	3	36	.26	7	1	0	518.097	NEUTRAL	C27H22N2O5S2	O=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1286580	CHEMBL1965289		0	342.43	4.11	32.34	2	1	0	6	N	8.63				3	26	.68	3	1	0	342.1732	NEUTRAL	C23H22N2O	O=C1NC(C1N(Cc2ccccc2)Cc3ccccc3)c4ccccc4
1286649	CHEMBL1965358		0	322.75	3.71	42.43	3	0	0	0	N	7.83		-1.98	-2.19	3	23	.47	4	0	0	322.0509	NEUTRAL	C18H11ClN2O2	Cl[C@@H]1[C@@H]2N(C1=O)c3ccccc3Oc4nc5ccccc5cc24
1286935	CHEMBL1965644		0	330.77	2.3	69.64	3	2	0	4	N		1.04	5.77	5.77	2	23	.67	5	2	0	330.0771	NEUTRAL	C17H15ClN2O3	Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)Cc3ccccc3
1287025	CHEMBL1965734		0	579.68	5.48	74.3	6	0	2	16	N			6.38		4	43	.13	7	0	1	579.2621		C36H37NO6	C[C@@H](N1[C@H]([C@H](COC(=O)COCc2ccccc2)OCc3ccccc3)[C@H](OCc4ccccc4)C1=O)c5ccccc5
1287199	CHEMBL1965908		0	524.68	.41	196.11	9	3	1	6	N			3.46	3.46	1	34	.35	9	3	0	524.1222	NEUTRAL	C22H28N4O5S3	CC(C)N1CN(CSC1=S)[C@@H](C(=O)N[C@H]2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccc(O)cc4
1287385	CHEMBL1966094		0	374.88	3.58	74.71	3	1	0	5	N	5.21		5.24	1.84	2	25	.49	4	1	0	374.0856	ACID	C19H19ClN2O2S	CCC(=O)Nc1ccc(cc1)N2C(C(Cl)C2=O)c3ccc(SC)cc3
1287475	CHEMBL1966184		0	403.82	1.37	107.97	5	3	0	5	N		5.08	3.87	3.87	2	28	.52	8	3	0	403.0935	NEUTRAL	C19H18ClN3O5	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccc(NC(=O)C)cc3
1287569	CHEMBL1966278		0	452.69	2.14	98.74	4	3	0	4	N	11.86	10.93	2.58	.52	2	27	.49	7	3	0	450.9934	BASE	C18H15BrClN3O4	CC(=O)Nc1ccc(cc1)C(=O)NN2C(C(Cl)C2=O)c3cc(Br)ccc3O
1289410	CHEMBL1968119		0	360.19	3.09	52.98	3	0	0	2	N	9.21		3.71		2	24	.61	5	0	0	359.0228	NEUTRAL	C17H11Cl2N3O2	ClC1C(N(N2C=Nc3ccccc3C2=O)C1=O)c4ccccc4Cl
1289466	CHEMBL1968175		0	231.25	-.92	73.86	5	1	0	6	N			3.8	3.8	0	16	.36	6	1	0	231.1107		C10H17NO5	COC(=O)CC1NC(=O)C1C(C)(OC)OC
1570697	CHEMBL2403100		0	562.7	4.06	125.63	5	4	1	15	N			.18	.18	2	41	.24	9	4	0	562.3155		C32H42N4O5	CC[C@H](C)[C@H]1[C@@H](NC1=O)C(=O)N[C@H]2C[C@H]2C[C@@H](CCc3ccccc3)NC(=O)[C@H](C)NC(=O)OCc4ccccc4
1574074	CHEMBL2409649		0	586.55	-1.01	307.76	14	7	3	10	N	9.98		3.73	3.73	2	39	.06	17	8	2	586.0788	NEUTRAL	C20H22N6O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)c2cccc(O)c2O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574075	CHEMBL2409650		0	587.54	-3.32	316.63	15	7	3	10	N		5.09	3.77	3.77	1	39	.06	18	8	2	587.074	NEUTRAL	C19H21N7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=C(O)C(=O)C=CN2)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574076	CHEMBL2409651		0	589.56	-4.57	328.82	15	8	3	11	N	1.82	6.98	3.05	-.69	1	39	.04	19	10	2	589.1009	ACID	C18H23N9O10S2	NCCO\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3
1574077	CHEMBL2409652		0	587.54	-3.32	316.63	15	7	3	10	N	13.01		1.39	1.39	1	39	.06	18	8	2	587.074	NEUTRAL	C19H21N7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574079	CHEMBL2409654		0	617.57	-3.34	317.07	16	6	3	11	N	13.01		-.04	-.04	1	41	.06	19	7	2	617.0846	NEUTRAL	C20H23N7O12S2	CON1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O
1574080	CHEMBL2409655		0	601.57	-2.78	307.84	15	6	3	10	N	6.85		4.16	3.36	1	40	.07	18	7	2	601.0897	NEUTRAL	C20H23N7O11S2	CN1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O
1574081	CHEMBL2409656		0	645.58	-3.3	345.14	17	7	3	12	N		5.69	3.55	3.54	1	43	.05	20	8	2	645.0795	NEUTRAL	C21H23N7O13S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2CC(=O)O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574082	CHEMBL2409657		0	663.64	-1.11	307.84	15	6	3	11	N		3.75	.93	.93	2	45	.07	18	7	2	663.1053	NEUTRAL	C25H25N7O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CN2c3ccccc3)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1574083	CHEMBL2409658		0	616.58	-3.67	319.87	16	7	3	11	N		3.77	.85	.85	1	41	.05	19	8	2	616.1006	NEUTRAL	C20H24N8O11S2	CNN1C=C(O)C(=O)C=C1C(=O)NC[C@@H]2[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c3csc(N)n3)C(=O)N2S(=O)(=O)O
1574084	CHEMBL2409659		0	588.53	-2.86	313.83	15	6	3	10	N		8.46	3.89	2.87	1	39	.07	18	7	2	588.0581	NEUTRAL	C19H20N6O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)C2=CC(=O)C(=CO2)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574085	CHEMBL2409660		0	658.62	-2.78	340.1	16	8	3	11	N			4.86	4.86	1	44	.05	20	9	2	658.1112		C22H26N8O12S2	Nc1nc(cs1)\C(=N\OC2(CCCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574086	CHEMBL2409661		0	672.64	-2.33	340.1	16	8	3	11	N	10		3.53	3.53	1	45	.05	20	9	2	672.1268	NEUTRAL	C23H28N8O12S2	Nc1nc(cs1)\C(=N\OC2(CCCCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574087	CHEMBL2409662		0	632.58	-3.69	340.1	16	8	3	13	N	10		3.41	3.41	1	42	.03	20	9	2	632.0955	NEUTRAL	C20H24N8O12S2	Nc1nc(cs1)\C(=N\OCCCC(=O)O)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O
1574185	CHEMBL2409759		0	647.6	-4.07	352.13	16	9	3	11	N	11.22	9.13	4.01	2.33	1	43	.04	21	10	2	647.1064	BASE	C20H25N9O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)NO
1574186	CHEMBL2409760		0	628.56	-4.86	357.26	17	8	3	11	N	11.32	8.93	4.76	3.05	2	42	.05	22	9	2	628.0867	BASE	C18H20N12O10S2	Nc1nc(cs1)\C(=N\OCc2nnn[nH]2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574187	CHEMBL2409761		0	622.59	-1.97	302.8	14	7	3	10	N		9.13	5.2	3.58	2	42	.07	18	8	2	622.09	BASE	C22H22N8O10S2	Nc1nc(cs1)\C(=N\Oc2ccccc2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574188	CHEMBL2409762		0	614.61	-2.33	302.8	14	7	3	10	N		8.46	3.89	2.87	1	41	.06	18	8	2	614.1213	NEUTRAL	C21H26N8O10S2	Nc1nc(cs1)\C(=N\OC2CCCC2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574189	CHEMBL2409763		0	643.63	-3.48	343.93	15	7	3	11	N	11.94		4.16	4.16	2	42	.05	19	8	2	643.0574	NEUTRAL	C20H21N9O10S3	Nc1nc(cs1)\C(=N\OCc2cscn2)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574190	CHEMBL2409764		0	590.54	-4.28	323.03	15	8	3	11	N			1.28	1.28	1	39	.04	19	9	2	590.0849	NEUTRAL	C18H22N8O11S2	Nc1nc(cs1)\C(=N\OCCO)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O
1574191	CHEMBL2409765		0	668.63	-4.28	365.55	17	8	3	13	N	13.9	5.04	2.41	2.41	1	43	.04	21	9	2	668.0625	NEUTRAL	C19H24N8O13S3	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNS(=O)(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574192	CHEMBL2409766		0	627.56	-2.45	329.67	17	6	3	10	N		9.58	4.83	2.71	2	42	.07	20	7	2	627.0802	BASE	C20H21N9O11S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](Cn2cc(nn2)C3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1574193	CHEMBL2409767		0	671.62	-2.8	338.91	18	6	3	13	N		8.14	3.26	2.53	2	45	.05	21	7	2	671.1064	NEUTRAL	C22H25N9O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](Cn2cc(COCC3=CC(=O)C(=CN3O)O)nn2)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1574194	CHEMBL2409768		0	709.66	-2.59	352.99	18	8	3	13	N	13.05	9.13	3.02	1.35	2	48	.05	21	9	2	709.1221	BASE	C25H27N9O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNc2cc(ccn2)C(=O)NCC3=CC(=O)C(=CN3O)O)N(C1=O)S(=O)(=O)O)\c4csc(N)n4)C(=O)O
1574195	CHEMBL2409769		0	604.53	-4.26	340.1	16	8	3	11	N		1.23	2.72	2.72	1	40	.05	20	9	2	604.0642	NEUTRAL	C18H20N8O12S2	Nc1nc(cs1)\C(=N\OCC(=O)O)\C(=O)N[C@H]2[C@@H](CNC(=O)NCC3=CC(=O)C(=CN3O)O)N(C2=O)S(=O)(=O)O
1574196	CHEMBL2409770		0	660.63	-2.54	340.1	16	8	3	13	N		1.84	5.63	5.63	1	44	.05	20	9	2	660.1268	NEUTRAL	C22H28N8O12S2	CC(C)C[C@H](O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1574197	CHEMBL2409771		0	694.65	-2.22	340.1	16	8	3	13	N	8.57	2.64	3.13	3.06	2	47	.05	20	9	2	694.1112	NEUTRAL	C25H26N8O12S2	Nc1nc(cs1)\C(=N\O[C@@H](Cc2ccccc2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574198	CHEMBL2409772		0	644.59	-3.24	340.1	16	8	3	11	N			2.15	2.15	1	43	.05	20	9	2	644.0955	NEUTRAL	C21H24N8O12S2	Nc1nc(cs1)\C(=N\OC2(CCC2)C(=O)O)\C(=O)N[C@H]3[C@@H](CNC(=O)NCC4=CC(=O)C(=CN4O)O)N(C3=O)S(=O)(=O)O
1574200	CHEMBL2407118		0	632.58	-3.46	340.1	16	8	3	11	N		5.41	4.99	4.98	1	42	.05	20	9	2	632.0955	NEUTRAL	C20H24N8O12S2	CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCC2=CC(=O)C(=CN2O)O)N(C1=O)S(=O)(=O)O)\c3csc(N)n3)C(=O)O
1575094	CHEMBL2413865		0	513.6	.17	160	10	2	1	11	N	13.02	9.34	10.28	8.38	0	35	.22	11	2	1	513.2145	BASE	C23H35N3O8S	CC(C)OC(=O)OC(C)OC(=O)C1=C(S[C@@H]2CN[C@@H](C2)C(=O)N(C)C)[C@H](C)[C@@H]3[C@@H]([C@@H](C)O)C(=O)N13
1575095	CHEMBL2413866		0	573.66	1.41	160	10	2	1	11	N	13.95		9.26	9.26	1	40	.23	11	2	1	573.2145	NEUTRAL	C28H35N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575096	CHEMBL2413867		0	573.66	1.41	160	10	2	1	11	N	8.65	6.16	4.93	4.88	1	40	.23	11	2	1	573.2145	NEUTRAL	C28H35N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575097	CHEMBL2413868		0	587.68	1.87	160	10	2	1	11	N			3.96	3.96	1	41	.22	11	2	1	587.2301	NEUTRAL	C29H37N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575098	CHEMBL2413869		0	587.68	1.87	160	10	2	1	11	N	3.85	2.27	5.09	2.08	1	41	.22	11	2	1	587.2301	ACID	C29H37N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575099	CHEMBL2413870		0	601.71	2.32	160	10	2	1	11	N		10.57	4.64	1.8	1	42	.17	11	2	1	601.2458	BASE	C30H39N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575100	CHEMBL2413087		0	601.71	2.32	160	10	2	1	11	N		2.76	4.57	4.57	1	42	.17	11	2	1	601.2458	NEUTRAL	C30H39N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575101	CHEMBL2413871		0	615.74	2.5	160	10	2	1	11	N		2.76	4.66	4.66	1	43	.16	11	2	1	615.2614	NEUTRAL	C31H41N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OC(C)OC(=O)O[C@H]3CCCCc4ccccc34)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575102	CHEMBL2413872		0	643.75	2.12	168.29	10	1	1	11	N		2.76	3.87	3.87	1	45	.16	12	1	1	643.2564	NEUTRAL	C32H41N3O9S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)O[C@H]3CCCCc4ccccc34)S[C@H]5C[C@H](N(C5)C(=O)C)C(=O)N(C)C
1575103	CHEMBL2413873		0	573.66	1.28	160	10	2	1	11	N	6.59	6.01	4.08	3.21	1	40	.22	11	2	1	573.2145	NEUTRAL	C28H35N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3Cc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575104	CHEMBL2413874		0	587.68	1.73	160	10	2	1	11	N	6.58	6.01	6.11	5.24	1	41	.22	11	2	1	587.2301	NEUTRAL	C29H37N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3CCc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1575105	CHEMBL2413875		0	601.71	2.19	160	10	2	1	11	N			7.83	7.83	1	42	.17	11	2	1	601.2458	NEUTRAL	C30H39N3O8S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)OC3CCCc4ccccc4C3)S[C@@H]5CN[C@@H](C5)C(=O)N(C)C
1578040	CHEMBL2419261		0	492.5	2.32	147.53	8	2	0	7	N	10.77	7.01	3.78	3.63	2	35	.34	9	2	0	492.0991	NEUTRAL	C25H20N2O7S	OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)CS[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14
1578041	CHEMBL2419262		0	508.5	1.21	158.52	8	2	1	7	N	13.69	7.44	1.98	1.78	2	36	.32	10	2	0	508.094	NEUTRAL	C25H20N2O8S	OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)C[S+]([O-])[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14
1578042	CHEMBL2419263		0	524.5	1.3	164.76	9	2	1	7	N		3.57	1.59	1.59	2	37	.31	11	2	1	524.089	NEUTRAL	C25H20N2O9S	OC(=O)C1=C(COc2ccc3C=CC(=O)Oc3c2)CS(=O)(=O)[C@@H]4[C@H](NC(=O)Cc5ccccc5)C(=O)N14
1582510	CHEMBL2430463		0	505.95	5.89	94.9	5	1	2	5	N	8.73		3.92	3.82	5	37	.24	7	1	1	505.1306	NEUTRAL	C29H20ClN5O2	COc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582511	CHEMBL2430464		0	526.37	6.33	105.9	5	2	2	4	N	11.56		4.38	4.38	5	37	.21	7	2	1	525.0759	NEUTRAL	C28H17Cl2N5O2	Oc1cc(Cl)ccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582513	CHEMBL2430466		0	475.93	5.91	85.66	4	1	1	4	N	4.47		3.5	-.92	5	35	.26	6	1	1	475.12	ACID	C28H18ClN5O	ClC1C(N(C1=O)c2nc(cc(c3ccccc3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6
1582514	CHEMBL2430467		0	510.37	6.57	85.66	4	1	2	4	N		4.99	5.66	5.66	5	36	.22	6	1	1	509.081	NEUTRAL	C28H17Cl2N5O	ClC1C(N(C1=O)c2nc(cc(c3ccccc3Cl)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6
1582515	CHEMBL2430468		0	510.37	6.57	85.66	4	1	2	4	N		9.1	6.01	4.57	5	36	.22	6	1	1	509.081	BASE	C28H17Cl2N5O	ClC1C(N(C1=O)c2nc(cc(c3cccc(Cl)c3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6
1582516	CHEMBL2430469		0	510.37	6.57	85.66	4	1	2	4	N	13.01	.43	3.74	3.74	5	36	.22	6	1	1	509.081	NEUTRAL	C28H17Cl2N5O	ClC1C(N(C1=O)c2nc(cc(c3ccc(Cl)cc3)c2C#N)c4nc5ccccc5[nH]4)c6ccccc6
1582517	CHEMBL2430470		0	491.93	5.67	105.9	5	2	1	4	N	12.26		3.1	3.1	5	36	.25	7	2	1	491.1149	NEUTRAL	C28H18ClN5O2	Oc1ccccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582518	CHEMBL2430471		0	491.93	5.67	105.9	5	2	1	4	N	8.92		.85	.84	5	36	.25	7	2	1	491.1149	NEUTRAL	C28H18ClN5O2	Oc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582519	CHEMBL2430472		0	491.93	5.67	105.9	5	2	1	4	N	10.24	3.31	6.1	6.1	5	36	.25	7	2	1	491.1149	NEUTRAL	C28H18ClN5O2	Oc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582520	CHEMBL2430473		0	520.93	5.8	131.48	6	1	2	5	N	3.51		5.23	1.72	5	38	.14	9	1	1	520.1051	ACID	C28H17ClN6O3	[O-][N+](=O)c1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582521	CHEMBL2430474		0	520.93	5.8	131.48	6	1	2	5	N	3.51		4.68	1.17	5	38	.14	9	1	1	520.1051	ACID	C28H17ClN6O3	[O-][N+](=O)c1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582522	CHEMBL2430475		0	489.96	6.4	85.66	4	1	1	4	N	3.14		8.43	5.28	5	36	.23	6	1	1	489.1356	ACID	C29H20ClN5O	Cc1ccccc1c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582523	CHEMBL2430476		0	489.96	6.4	85.66	4	1	1	4	N	10.24	3.3	5.17	5.17	5	36	.23	6	1	1	489.1356	NEUTRAL	C29H20ClN5O	Cc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582524	CHEMBL2430477		0	489.96	6.4	85.66	4	1	1	4	N	10.3	3.42	4.19	4.19	5	36	.23	6	1	1	489.1356	NEUTRAL	C29H20ClN5O	Cc1ccc(cc1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1582525	CHEMBL2430478		0	505.95	5.89	94.9	5	1	2	5	N	10.51	10.12	.73	-1.83	5	37	.24	7	1	1	505.1306	BASE	C29H20ClN5O2	COc1cccc(c1)c2cc(nc(N3C(C(Cl)C3=O)c4ccccc4)c2C#N)c5nc6ccccc6[nH]5
1583121	CHEMBL2431068		0	703.8	2.76	212.16	13	3	2	17	N	12.23		1.65	1.65	1	49	.12	14	3	1	703.2775	NEUTRAL	C34H45N3O11S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)S[C@@H]3CN[C@@H](C3)C(=O)Nc4cccc(c4)C(=O)OCOC(=O)C(C)(C)C
1583122	CHEMBL2431069		0	699.68	.79	230.62	15	3	2	13	N	13.47		2.86	2.86	1	49	.19	16	3	1	699.1734	NEUTRAL	C32H33N3O13S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)S[C@@H]4CN[C@@H](C4)C(=O)Nc5cccc(c5)C(=O)OCC6=C(C)OC(=O)O6
1583123	CHEMBL2431070		0	531.62	.73	159.56	9	3	1	11	N			9.44	9.44	1	37	.28	10	3	0	531.2039		C26H33N3O7S	CCOC(=O)C1=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(=O)OCC)[C@H](C)[C@@H]4[C@@H]([C@@H](C)O)C(=O)N14
1583124	CHEMBL2431071		0	515.58	-.09	159.56	9	3	1	1	N			10.45	10.45	1	36	.34	10	3	0	515.1726		C25H29N3O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C3=C(N2C1=O)C(=O)OCCCOC(=O)c4cccc(NC(=O)[C@@H]5C[C@@H](CN5)S3)c4
1583125	CHEMBL2431072		0	567.64	1.85	246.78	11	3	2	13	N	1.06		5.93	1.51	1	38	.13	13	5	1	567.1458	ACID	C23H29N5O8S2	CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)COC(=O)N)\c3csc(N)n3
1585822	CHEMBL2436670		0	457.44	.02	209.58	10	2	0	8	N			4.5	4.5	1	30	.23	12	2	1	457.025	NEUTRAL	C16H15N3O9S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C2=O)C(=O)O
1585824	CHEMBL2436672		0	427.45	-.62	189.78	9	3	0	7	N			3.78	3.78	1	28	.29	10	4	0	427.0508		C16H17N3O7S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(N)cc3)C2=O)C(=O)O
1585829	CHEMBL2436677		0	576.66	2.39	219.91	9	4	1	12	N		6.21	5.81	5.77	2	38	.17	11	4	1	576.0807	NEUTRAL	C24H24N4O7S3	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=S)NCc4ccccc4)cc3)C2=O)C(=O)O
1585830	CHEMBL2436678		0	562.64	2.66	219.91	9	4	1	11	N	7.92		1.21	1.1	2	37	.18	11	4	1	562.0651	NEUTRAL	C23H22N4O7S3	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)C(=O)O
1585831	CHEMBL2436679		0	560.6	.82	204.89	9	4	1	10	N	8.88		1.03	1.02	2	38	.24	12	4	1	560.1036	NEUTRAL	C24H24N4O8S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=O)NCc4ccccc4)cc3)C2=O)C(=O)O
1585832	CHEMBL2436680		0	546.57	.82	204.89	9	4	1	9	N	3.27	4.06	.35	-4.39	2	37	.26	12	4	1	546.0879	ACID	C23H22N4O8S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)C2=O)C(=O)O
1585836	CHEMBL2436684		0	711.23	4.13	204.66	11	2	2	11	N		8.35	4.76	3.72	3	47	.21	11	2	1	710.073	NEUTRAL	C32H27ClN4O7S3	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=CN4Cc5ccccc5)c6ccc(Cl)cc6)C2=O)C(=O)O
1585837	CHEMBL2436685		0	697.2	4.12	204.66	11	2	2	10	N	10.28	3.14	3.68	3.68	3	46	.23	11	2	1	696.0574	NEUTRAL	C31H25ClN4O7S3	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=CN4c5ccccc5)c6ccc(Cl)cc6)C2=O)C(=O)O
1585839	CHEMBL2436687		0	616.69	1.96	221.73	12	2	2	10	N	9.77	3.14	3.81	3.81	2	41	.29	12	2	1	616.0756	NEUTRAL	C26H24N4O8S3	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NS(=O)(=O)c3ccc(cc3)\N=C/4\SC(=O)CN4Cc5ccccc5)C2=O)C(=O)O
1585841	CHEMBL2436689		0	537.52	-2.54	190.6	11	2	2	9	N	10.55	3.14	3.81	3.81	1	37	.15	13	2	1	537.133	NEUTRAL	C22H24FN5O8S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CN3CCN(CC3)c4ccc(cc4F)[N+](=O)[O-])C2=O)C(=O)O
1587264	CHEMBL2440757		0	285.77	4.23	20.31	1	0	0	2	N	10.67	6.29	1.72	1.69	2	20	.6	2	0	0	285.092	NEUTRAL	C17H16ClNO	Cc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(C)cc3
1587265	CHEMBL2440758		0	257.71	3.26	20.31	1	0	0	2	N			7.05	7.05	2	18	.6	2	0	0	257.0607		C15H12ClNO	ClC1C(N(C1=O)c2ccccc2)c3ccccc3
1587266	CHEMBL2440759		0	292.16	3.92	20.31	1	0	0	2	N	9.4	1.18	3.86	3.86	2	19	.61	2	0	0	291.0218	NEUTRAL	C15H11Cl2NO	ClC1C(N(C1=O)c2ccccc2)c3ccc(Cl)cc3
1587267	CHEMBL2440760		0	415.51	4.75	20.31	1	0	0	2	N			4.79	4.79	2	20	.51	2	0	0	412.8818	NEUTRAL	C15H10Br2ClNO	ClC1C(N(C1=O)c2ccc(Br)cc2)c3ccc(Br)cc3
1587268	CHEMBL2440761		0	292.16	3.92	20.31	1	0	0	2	N			6.32	6.32	2	19	.61	2	0	0	291.0218	NEUTRAL	C15H11Cl2NO	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3ccccc3
1587269	CHEMBL2440762		0	418.06	4.5	20.31	1	0	0	2	N			6.83	6.83	2	20	.4	2	0	0	416.9184	NEUTRAL	C15H10Cl2INO	ClC1C(N(C1=O)c2ccc(I)cc2)c3ccc(Cl)cc3
1590961	CHEMBL2448937		0	327.4	-2.54	138.03	6	3	0	3	N		8.41	2.41	2.39	0	22	.49	7	4	0	327.1253	NEUTRAL	C14H21N3O4S	CC1(C)SC2[C@H](NC(=O)C3(N)CCCC3)C(=O)N2[C@H]1C(=O)O
1592396	CHEMBL3039585		0																					C39H50N6O13S2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC5(C)[C@@H](N6[C@@H]([C@@]7(C[C@@H]7OC8CCCCC8)C6=O)S5(=O)=O)C(=O)O
1592397	CHEMBL3039586		0																					C39H54N6O13S2Si	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC(C)(C)[Si](C)(C)O[C@H]5C[C@@]56[C@@H]7N([C@@H](C(=O)O)C(C)(C)S7(=O)=O)C6=O
1592402	CHEMBL3039591		0																					C31H38N6O12S2	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O.CC5(C)[C@@H](N6[C@@H](CC6=O)S5(=O)=O)C(=O)O
1594369	CHEMBL3084478		0	572.52	-.44	160.36	7	2	1	7	N	7.96		2.28	2.17	1	36	.26	8	2	0	571.0769	NEUTRAL	C24H27Cl2N3O5S2	C[N+]1(CC2=C(N3[C@H](SC2)[C@H](NC(=O)CSc4cc(Cl)ccc4Cl)C3=O)C(=O)[O-])[C@@H]5CC[C@H]1C[C@@H](O)C5
1595138	CHEMBL3085247		0	505.53	-3	225.38	12	3	2	7	N			.59		2	34	.25	13	4	1	505.0838	NEUTRAL	C19H19N7O6S2	Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O
1595144	CHEMBL3085253		0	519.62	-1.82	226.58	10	3	1	7	N		1.48	4.59	4.59	2	34	.27	10	4	0	519.0705	NEUTRAL	C21H21N5O5S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCCc5c4)C3=O)C(=O)O)s1
1595145	CHEMBL3085254		0	447.46	-2.91	173.56	9	3	0	7	N		8.68	.96	-.27	1	31	.29	10	4	0	447.11	BASE	C20H21N3O7S	CC(=O)OCC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C2=O)C(=O)O
1595146	CHEMBL3085255		0	391.44	-2.24	147.26	7	3	0	4	N	9.49	1.55	2.14	2.13	1	27	.49	8	4	0	391.1202	NEUTRAL	C18H21N3O5S	CC1(C)SC2C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C(=O)N2C1C(=O)O
1595171	CHEMBL3085280		0	488.54	-2.04	214.12	10	4	0	7	N	9.91		-1.35	-1.35	2	33	.25	11	5	1	488.0937	NEUTRAL	C20H20N6O5S2	N[C@@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCCc5c4
1605817	CHEMBL3088330		0	290.38	2.23	74.71	3	1	0	6	N		5	2.69	2.68	1	20	.5	4	1	0	290.1089	NEUTRAL	C15H18N2O2S	CSN1C(CC\C=C\C(=O)Nc2ccccc2)CC1=O
1607197	CHEMBL3092823		0	363.45	3.45	45.67	4	0	0	4	N	5.49	.65	4.34	2.64	2	27	.78	5	0	0	363.1947	ACID	C22H25N3O2	O=C1CCN1c2ccc(Oc3ccc4CCN(CCc4c3)C5CCC5)nc2
1609466	CHEMBL3098695		0	376.41	.08	136.63	5	5	0	10	N			7.45	7.45	1	27	.17	9	5	0	376.1747	NEUTRAL	C18H24N4O5	ONC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)Nc2ccccc2
1609721	CHEMBL3098947		0	342.43	3.52	58.64	3	1	0	6	N	11.68	3.61	5.6	5.6	1	25	.81	5	1	0	342.1943	NEUTRAL	C20H26N2O3	CCOC(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O
1609722	CHEMBL3098948		0	350.41	3.73	58.64	3	1	0	6	N		4.24	3.21	3.21	2	26	.81	5	1	0	350.163	NEUTRAL	C21H22N2O3	CCOC(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(C)cc3
1609723	CHEMBL3098949		0	370.44	2.88	75.71	4	1	0	7	N		1.44	3.3	3.3	1	27	.46	6	1	0	370.1893	NEUTRAL	C21H26N2O4	CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C3CCCCC3)C1=O
1609724	CHEMBL3098950		0	378.42	3.09	75.71	4	1	0	7	N		1.43	2.5	2.5	2	28	.46	6	1	0	378.158	NEUTRAL	C22H22N2O4	CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(C)cc3
1609725	CHEMBL3098951		0	398.84	3.26	75.71	4	1	0	7	N	11.63	7.35	-.82	-3.32	2	28	.44	6	1	0	398.1033	NEUTRAL	C21H19ClN2O4	CCOC(=O)C(=O)N[C@H]1[C@@H](\C=C\c2ccccc2)N(C1=O)c3ccc(Cl)cc3
1609726	CHEMBL3098952		0	518.05	4.84	86.36	4	3	1	8	N	10.58	7.18	-.47	-2.94	3	37	.3	7	3	0	517.2245	NEUTRAL	C29H32ClN5O2	Clc1ccc2c(NCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609727	CHEMBL3098953		0	532.08	4.9	86.36	4	3	1	9	N	13.75	6.08	5.08	4.99	3	38	.27	7	3	0	531.2401	NEUTRAL	C30H34ClN5O2	Clc1ccc2c(NCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609728	CHEMBL3098954		0	546.1	5.48	86.36	4	3	2	10	N	13.75	5.99	3.58	3.52	3	39	.23	7	3	1	545.2558	NEUTRAL	C31H36ClN5O2	Clc1ccc2c(NCCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609729	CHEMBL3098955		0	574.16	6.39	86.36	4	3	2	12	N	3.6	10.43	2.66	-.42	3	41	.17	7	3	1	573.2871	ZWITTERION	C33H40ClN5O2	Clc1ccc2c(NCCCCCCNC(=O)N[C@@H]3[C@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609730	CHEMBL3098956		0	526.03	5.04	86.36	4	3	2	8	N	10.04	.7	2.42	2.42	4	38	.22	7	3	1	525.1932	NEUTRAL	C30H28ClN5O2	Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCNc4ccnc5cc(Cl)ccc45)C2=O
1609731	CHEMBL3098957		0	540.06	5.1	86.36	4	3	2	9	N	9.8	.49	1.68	1.68	4	39	.2	7	3	1	539.2088	NEUTRAL	C31H30ClN5O2	Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCNc4ccnc5cc(Cl)ccc45)C2=O
1609732	CHEMBL3098958		0	554.08	5.68	86.36	4	3	2	10	N		5.99	3.27	3.24	4	40	.17	7	3	1	553.2245	NEUTRAL	C32H32ClN5O2	Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCCNc4ccnc5cc(Cl)ccc45)C2=O
1609733	CHEMBL3098959		0	582.13	6.6	86.36	4	3	2	12	N	6.54	12.92	3.03	-.49	4	42	.13	7	3	1	581.2558	BASE	C34H36ClN5O2	Cc1ccc(cc1)N2[C@@H](\C=C\c3ccccc3)[C@@H](NC(=O)NCCCCCCNc4ccnc5cc(Cl)ccc45)C2=O
1609734	CHEMBL3098960		0	546.06	4.19	103.43	5	3	1	9	N		3.1	3.23	3.23	3	39	.21	8	3	0	545.2194	NEUTRAL	C30H32ClN5O3	Clc1ccc2c(NCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609735	CHEMBL3098961		0	560.09	4.26	103.43	5	3	1	10	N		3.93	3.06	3.06	3	40	.2	8	3	0	559.235	NEUTRAL	C31H34ClN5O3	Clc1ccc2c(NCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609736	CHEMBL3098962		0	574.11	4.84	103.43	5	3	1	11	N	9.19	4.1	2.28	2.27	3	41	.17	8	3	0	573.2507	NEUTRAL	C32H36ClN5O3	Clc1ccc2c(NCCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609737	CHEMBL3098963		0	602.17	5.75	103.42	5	3	2	13	N		5.99	3.63	3.59	3	43	.13	8	3	1	601.282	NEUTRAL	C34H40ClN5O3	Clc1ccc2c(NCCCCCCNC(=O)C(=O)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)ccnc2c1
1609738	CHEMBL3098964		0	554.04	4.4	103.43	5	3	1	9	N		4.06	2.91	2.91	4	40	.16	8	3	0	553.1881	NEUTRAL	C31H28ClN5O3	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCNc4ccnc5cc(Cl)ccc45)C2=O
1609739	CHEMBL3098965		0	568.07	4.46	103.43	5	3	1	10	N	13.29	2.62	5.1	5.1	4	41	.15	8	3	0	567.2037	NEUTRAL	C32H30ClN5O3	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)C2=O
1609740	CHEMBL3098966		0	602.51	5.22	103.43	5	3	2	11	N	13.29	2.89	4.67	4.67	4	42	.12	8	3	1	601.1647	NEUTRAL	C32H29Cl2N5O3	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)C2=O
1609741	CHEMBL3098967		0	630.56	6.13	103.43	5	3	2	13	N	13.29	2.86	5.11	5.11	4	44	.09	8	3	1	629.196	NEUTRAL	C34H33Cl2N5O3	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(=O)C(=O)NCCCCCCNc4ccnc5cc(Cl)ccc45)C2=O
1614370	CHEMBL3109173		0	1072.33																		1071.6333		C58H83F2N9O8	Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOCc3ccc(cc3)C(=O)N4CCC4=O)nn2)n1C5CC6CCC(C5)N6CC[C@H](NC(=O)C7CCC(F)(F)CC7)c8ccccc8
1614371	CHEMBL3109174		0	996.29	6.22	177.29	13	1	3	35	N	9.38		3.26	3.26	4	72	.03	17	1	2	995.6208	NEUTRAL	C55H81N9O8	CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCCCCCCCCn4cc(COCCOCCOCCOCCOCc5ccc(cc5)C(=O)N6CCC6=O)nn4)c7ccccc7
1617646	CHEMBL3114675		0	303.38	.36	100.73	4	2	0	3	N	9.55		3.69	3.69	1	21	.79	5	3	0	303.1041	NEUTRAL	C15H17N3O2S	CC1=CN2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O
1617769	CHEMBL3114797		0	395.45	-.22	172.34	6	2	0	7	N			5.6	5.6	1	26	.48	8	3	0	395.061	NEUTRAL	C16H17N3O5S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)N
1617770	CHEMBL3114798		0	364.42	1.15	110.24	6	1	0	6	N			6.24	6.24	1	25	.6	7	1	0	364.1093	NEUTRAL	C17H20N2O5S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O
1376829	CHEMBL2104559	Azetirelin	0	348.36	-2.85	150.28	5	4	0	6	N	12.17	5.59	-.91	-.92	1	25	.41	10	5	0	348.1546	NEUTRAL	C15H20N6O4	NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]3CC(=O)N3
1376837	CHEMBL2104567	Oximonam Sodium | SQ-82629 | SQ-82291 | Oximonam	0	357.34	-1.37	184.67	9	3	0	7	N	3.39		4.12	1.02	1	24	.3	11	4	1	357.0743	ACID	C12H15N5O6S	CO\N=C(/C(=O)N[C@H]1[C@H](C)N(OCC(=O)O)C1=O)\c2csc(N)n2
1376860	CHEMBL2104590	Oxetacillin	0	405.47	-2.21	135.48	7	3	0	3	N		8.28	4.2	3.29	1	28	.49	8	3	0	405.1358	NEUTRAL	C19H23N3O5S	CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c4ccc(O)cc4)C(=O)N2[C@H]1C(=O)O
1377003	CHEMBL2104733	Quinacillin	0	416.41	1.04	175.08	9	3	0	4	N	6.71		3.32	2.54	2	29	.62	10	3	0	416.0791	NEUTRAL	C18H16N4O6S	CC1(C)S[C@@H]2[C@H](NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2[C@H]1C(=O)O
1377066	CHEMBL2104796	Lenapenem	0	399.5	-3.59	147.43	8	5	0	8	N	7.8		3.21	3.07	0	27	.21	8	5	0	399.1828	NEUTRAL	C18H29N3O5S	CNC(CC(O)C1=C(N2[C@@H]([C@@H]1C)[C@@H](C(C)O)C2=O)C(=O)O)SC3CCNC3
1377156	CHEMBL2104886	Isopropicillin	0	378.44	1.72	121.24	6	2	0	5	N	11.3		4.32	4.32	1	26	.75	7	2	0	378.1249	NEUTRAL	C18H22N2O5S	CC(C)(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1377265	CHEMBL2104995	Fibracillin	0	546.04	3.16	150.33	7	3	1	8	N	9.97	8.07	2.64	1.89	2	37	.43	9	3	0	545.1387	NEUTRAL	C26H28ClN3O6S	CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4
1377344	CHEMBL2105074	Furbucillin	0	424.47	1.91	151.44	7	2	0	8	N		9.13	3.19	1.53	1	29	.48	9	2	0	424.1304	BASE	C19H24N2O7S	CC(C)C[C@@H](OC(=O)c1occc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1377674	CHEMBL2105404	BL-P1761 | Sarpicillin	0	433.52	.82	113.48	7	1	0	6	N	4.59		10.71	7.95	1	30	.4	8	1	0	433.1671	ACID	C21H27N3O5S	COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccccc4)C2=O
1377700	CHEMBL2105430	Tobicillin	0	510.6	3.83	127.31	7	1	1	10	N			-.12	-.12	2	36	.29	8	1	0	510.1825	NEUTRAL	C27H30N2O6S	CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)Cc4ccccc4)C3=O)c1
1377718	CHEMBL2105448	Tameticillin	0	479.59	2.12	122.71	8	1	0	11	N		8.55	4.42	3.24	1	33	.38	9	1	0	479.209	BASE	C23H33N3O6S	CCN(CC)CCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)c3c(OC)cccc3OC)C2=O
1377792	CHEMBL2105522	Tacapenem	0	440.51	.41	147.54	8	2	0	9	N		9.52	2.24	.22	0	30	.3	9	2	0	440.1617	BASE	C20H28N2O7S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)S[C@H]3CNC(=O)C3
1377837	CHEMBL2105567	41071 | Cefalonium | Cephalonium	0	458.51	-.65	190.05	6	2	0	7	N	13.04	8.66	1.78	.5	2	31	.41	9	3	0	458.0719	BASE	C20H18N4O5S2	NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)[O-])cc1
1377882	CHEMBL2105612	Propicillin | Propicillin Potassium | Phenoxypropylpenicillin	0	378.44	1.93	121.24	6	2	0	6	N		7.91	3.6	2.82	1	26	.73	7	2	0	378.1249	NEUTRAL	C18H22N2O5S	CCC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O
1377933	CHEMBL2105663	Sulopenem Etzadroxil | PF-03709270	0	477.62	1.88	180.02	9	1	0	11	N			4.04		0	30	.26	8	1	0	477.095		C19H27NO7S3	CCC(CC)C(=O)OCOC(=O)C1=C(S[C@H]2CC[S+]([O-])C2)S[C@@H]3[C@@H]([C@@H](C)O)C(=O)N13
1378177	CHEMBL2105907	BRL-2534 | SPC 297 D | Azidocillin	0	375.4	1.77	161.76	7	2	0	5	N	4.74		1.61	-1.1	1	26	.34	9	2	0	375.1001	ACID	C16H17N5O4S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O
1378179	CHEMBL2105909	Almecillin | Penicillin O | Penicillin O Potassium | Penicillin O Sodium	0	330.42	.52	137.31	6	2	0	6	N	5.2		3.86	1.94	0	21	.41	6	2	0	330.0708	ACID	C13H18N2O4S2	CC1(C)S[C@@H]2[C@H](NC(=O)CSCC=C)C(=O)N2[C@H]1C(=O)O
1378210	CHEMBL2105940	Cefoselis	0	522.56	-2.57	258.64	11	4	2	9	N	.95	2.66	2.29	-1.21	2	35	.12	14	6	2	522.1104	ACID	C19H22N8O6S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(N)n3CCO)\c4csc(N)n4
1378223	CHEMBL2105953	Cefteram | Cefteram Pivoxil	0	479.49	-1.09	244.34	12	3	1	7	N			2.14	2.14	2	32	.24	14	4	1	479.0794	NEUTRAL	C16H17N9O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cn3nnc(C)n3)\c4csc(N)n4
1378328	CHEMBL2106058	Ceftizoxime Alapivoxil	0	568.62	.34	245.14	12	3	2	12	N		8.99	3.93	2.34	1	38	.1	14	4	1	568.141	BASE	C22H28N6O8S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\c3csc(NC(=O)[C@H](C)N)n3
1378371	CHEMBL2106101	TA-5901 | Cefempidone | GR-50692	0	543.58	-2.03	236.56	10	3	1	8	N		6.59	.02	-.07	2	37	.14	13	4	1	543.0995	NEUTRAL	C22H21N7O6S2	Nc1ncc(s1)\C(=N\OC2CCNC2=O)\C(=O)N[C@H]3[C@H]4SCC(=C(N4C3=O)C(=O)[O-])C[n+]5ccccc5
1378372	CHEMBL2106102	Ceftiolene	0	594.6	-1.52	304.89	14	4	2	10	N		9.08	3.31	1.69	1	39	.08	16	5	1	594.041	BASE	C20H18N8O8S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)\C=C\SC3=NNC(=O)C(=O)N3CC=O)\c4csc(N)n4
1378568	CHEMBL2106298	Fenbenicillin | Phenbenicillin	0	426.49	2.64	121.24	6	2	0	6	N	11.22		-1.04	-1.04	2	30	.69	7	2	0	426.1249	NEUTRAL	C22H22N2O5S	CC1(C)S[C@@H]2[C@H](NC(=O)C(Oc3ccccc3)c4ccccc4)C(=O)N2[C@H]1C(=O)O
1378599	CHEMBL2106329	Lenampicillin | Lenampicillin HCl	0	461.49	.79	162.56	9	2	0	7	N	7.55	4.67	.87	.34	1	32	.44	10	3	0	461.1257	NEUTRAL	C21H23N3O7S	CC1=C(COC(=O)[C@@H]2N3[C@H](SC2(C)C)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)OC(=O)O1
1378745	CHEMBL2106475	BL-P1780 | Sarmoxicillin	0	449.52	.57	133.71	8	2	0	6	N	13.24	9.54	4.93	2.86	1	31	.37	9	2	0	449.1621	BASE	C21H27N3O6S	COCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N3C(=O)C(NC3(C)C)c4ccc(O)cc4)C2=O
1378747	CHEMBL2106477	Cefedrolor	0	397.83	-1.83	158.26	7	4	0	4	N		7.5	5.25	4.88	1	26	.44	8	5	0	397.0499	NEUTRAL	C16H16ClN3O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@@H](N)c3ccc(O)c(Cl)c3)C2=O)C(=O)O
1378818	CHEMBL2106548	Clometocillin	0	433.31	2.21	121.24	6	2	0	5	N	6.12	.7	2.72	1.44	1	27	.69	7	2	0	432.0313	ACID	C17H18Cl2N2O5S	COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(=O)O)c3ccc(Cl)c(Cl)c3
1378928	CHEMBL2106658	Bacmecillinam	0	441.54	2.4	123.04	9	0	0	9	N	4.17		4.83	1.94	0	30	.17	9	0	0	441.1934	ACID	C20H31N3O6S	CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O
1379147	CHEMBL2106877	Prazocillin	0	469.34	3.42	129.82	6	2	0	4	N	13.88	9.5	4.25	2.09	2	30	.66	8	2	0	468.0426	BASE	C19H18Cl2N4O4S	Cc1cnn(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl
1379258	CHEMBL2106988	Penamecillin | WY-20788	0	406.45	1.17	127.31	7	1	0	8	N	13.74	9.56	3.66	1.5	1	28	.39	8	1	0	406.1199	BASE	C19H22N2O6S	CC(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O
1379343	CHEMBL2107073	Sanfetrinem Cilexetil | GV-118819X | Sanfetrinem	0	451.51	2.57	111.6	8	1	0	9	N			.14	.14	0	32	.32	9	1	0	451.2206		C23H33NO8	CO[C@H]1CCC[C@@H]2[C@@H]3[C@@H]([C@@H](C)O)C(=O)N3C(=C12)C(=O)OC(C)OC(=O)OC4CCCCC4
1379679	CHEMBL2107409	FU-02 | Fumoxicillin | Furoxicillin	0	443.47	1.83	157.73	7	3	0	6	N	4.39		3.85	.91	2	31	.45	9	3	0	443.1151	ACID	C21H21N3O6S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](\N=C\c3occc3)c4ccc(O)cc4)C(=O)N2[C@H]1C(=O)O
1379683	CHEMBL2107413	SQ-82531 | Gloximonam	0	471.48	-.5	199.98	11	2	1	12	N	12.25	8.93	5.05	4.65	1	32	.17	13	3	1	471.1424	BASE	C18H25N5O8S	CO\N=C(/C(=O)N[C@H]1[C@H](C)N(OCC(=O)OCC(=O)OC(C)(C)C)C1=O)\c2csc(N)n2
1379756	CHEMBL2107486	Tebipenem Pivoxil	0	497.63	1.78	159.33	10	1	0	10	N		10.99	3.86	.88	0	33	.27	9	1	0	497.1654	BASE	C22H31N3O6S2	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4
1379906	CHEMBL2107636	Cefazedone	0	548.44	.15	211.64	10	2	1	7	N	3.79	6.75	3.09	.17	1	33	.35	10	2	0	546.9612	ACID	C18H15Cl2N5O5S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN4C=C(Cl)C(=O)C(=C4)Cl)C3=O)C(=O)O)s1
1379937	CHEMBL2107667	Amantocillin	0	393.5	-2.01	138.03	6	3	0	3	N	3.65		2.52	.04	0	27	.47	7	4	0	393.1722	ACID	C19H27N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)C34CC5CC(CC(N)(C5)C3)C4)C(=O)N2[C@H]1C(=O)O
1379977	CHEMBL2107707	Cefoxazole | Cephoxazole	0	491.9	1.63	164.34	8	2	0	7	N	9.62	6.84	.98	.78	2	33	.44	10	2	0	491.0554	NEUTRAL	C21H18ClN3O7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)c3c(C)onc3c4ccccc4Cl)C2=O)C(=O)O
1382625	CHEMBL2110185		0	539.57	-1.59	315.53	13	5	2	8	N		8.61	5.67	4.27	2	35	.11	16	7	2	539.0576	BASE	C16H17N11O5S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)\C(=N/NC(=O)N)\c4csc(N)n4)C3=O)C(=O)O
1383042	CHEMBL2110602	BA-36278A | Cefacetrile | Cephacetrile | Cefacetrile Sodium | Cephacetrile Sodium	0	339.32	-1.19	162.1	8	2	0	6	N		3.21	3.23	3.23	0	23	.45	9	2	0	339.0525	NEUTRAL	C13H13N3O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C(=O)O
1383063	CHEMBL2110623	Cefazaflur | SK&F-59962 | Cefazaflur Sodium	0	470.47	1.58	206.2	10	2	0	8	N	4.78	6.08	3.77	1.82	1	29	.41	10	2	0	470.0112	ACID	C13H13F3N6O4S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CSC(F)(F)F)C3=O)C(=O)O
1383819	CHEMBL2111568		0	435.49	-3.09	161.42	8	4	0	7	N	11.53	3.5	3.26	3.26	1	30	.33	9	4	0	435.1464	NEUTRAL	C20H25N3O6S	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)\C=C/c4onc(CO)c4
1383820	CHEMBL2111569		0	463.5	-2.42	167.49	9	3	0	8	N	13.43	6.86	-1.05	-1.15	1	32	.28	10	3	0	463.1413	NEUTRAL	C21H25N3O7S	COC(=O)c1cc(on1)\C=C/[C@@H]2C[C@@H](CN2)SC3=C(N4[C@H]([C@H]3C)[C@@H]([C@@H](C)O)C4=O)C(=O)O
1384055	CHEMBL2111804		0	288.28	-1.49	143.22	6	2	0	3	N			3.47	3.47	0	19	.48	8	3	0	288.0416	NEUTRAL	C10H12N2O6S	C[C@]1(\C=C\C(=O)N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O
1384063	CHEMBL2111812		0	404.39	-1.83	155.96	9	1	0	7	N	.91	9.7	2.17	-.54	0	27	.38	11	1	1	404.089	ZWITTERION	C15H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)[C@H](C)C(=O)O
1384126	CHEMBL2111875		0	405.42	-2.47	156.49	8	3	0	4	N			6.62	6.62	1	28	.47	9	4	0	405.0995		C18H19N3O6S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCOc4c3)C2=O)C(=O)O
1384127	CHEMBL2111876		0	389.43	-2.2	147.26	7	3	0	4	N	11.35	13.33	-2.21	-5.67	1	27	.5	8	4	0	389.1045	BASE	C18H19N3O5S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCCc4c3)C2=O)C(=O)O
1384128	CHEMBL2111877		0	490.51	-2.33	223.35	11	4	1	7	N			3.09	3.09	2	33	.24	12	5	1	490.0729		C19H18N6O6S2	N[C@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCOc5c4
1384129	CHEMBL2111878		0	521.59	-2.11	235.8	11	3	2	7	N			2.9	2.9	2	34	.26	11	4	1	521.0497		C20H19N5O6S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O)s1
1384130	CHEMBL2111879		0	391.4	-2.49	156.49	8	3	0	4	N			2.1	2.1	1	27	.48	9	4	0	391.0838		C17H17N3O6S	CC1=C(N2C(SC1)C(NC(=O)[C@@H](N)c3ccc4OCOc4c3)C2=O)C(=O)O
1384158	CHEMBL2111907		0	329.37	-4.24	149.47	7	3	0	6	N		3.52	3.37	3.37	0	22	.42	8	4	0	329.1045	NEUTRAL	C13H19N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)[C@H](C)C(=O)N
1384208	CHEMBL2111957		0	297.33	.38	98.21	6	0	0	7	N		9.89	4.76	2.35	0	20	.38	6	0	0	297.0671	BASE	C13H15NO5S	CC(OC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCC=C
1384857	CHEMBL2112606		0	404.39	-1.83	155.96	9	1	0	7	N	3.81		-3.05	-6.59	0	27	.38	11	1	1	404.089	ACID	C15H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N(C)[C@@H](C)C(=O)O
1384935	CHEMBL2112684		0	490.51	-2.33	223.35	11	4	1	7	N	2.64	6.6	.12	-3.22	2	33	.24	12	5	1	490.0729	ACID	C19H18N6O6S2	N[C@@H](C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSc3c[nH]nn3)c4ccc5OCOc5c4
1384936	CHEMBL2112685		0	391.4	-2.49	156.49	8	3	0	4	N	3.12	6.6	.94	-2.46	1	27	.48	9	4	0	391.0838	ACID	C17H17N3O6S	CC1=C(N2C(SC1)C(NC(=O)[C@H](N)c3ccc4OCOc4c3)C2=O)C(=O)O
1384937	CHEMBL2112686		0	521.59	-2.11	235.8	11	3	2	7	N	2.6	6.6	.76	-2.66	2	34	.26	11	4	1	521.0497	ACID	C20H19N5O6S3	Cc1nnc(SCC2=C(N3C(SC2)C(NC(=O)[C@H](N)c4ccc5OCOc5c4)C3=O)C(=O)O)s1
1384979	CHEMBL2112728		0	329.37	-4.24	149.47	7	3	0	6	N	3.85	6.84	-1.53	-4.52	0	22	.42	8	4	0	329.1045	ACID	C13H19N3O5S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN(C)[C@@H](C)C(=O)N
1386435	CHEMBL2114044		0	554.58	-1.64	270.2	12	3	2	8	N	-2.27	1.7	-5.84	-6.89	2	36	.11	14	4	1	554.0348	ACID	C19H18N6O8S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(c3)S(=O)(=O)O)\c4csc(N)n4
1386436	CHEMBL2114045		0	533.6	-1.1	265.57	10	3	1	8	N	2.39	1.7	-3.73	-3.17	2	35	.12	12	5	1	533.061	ACID	C20H19N7O5S3	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(cc3)C(=S)N)\c4csc(N)n4
1386528	CHEMBL2114137		0	416.4	-1.72	155.96	9	1	0	6	N	3.71		-3.38	-6.79	0	28	.39	11	1	1	416.089	ACID	C16H20N2O9S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)CS2(=O)=O)C(=O)N3CCC[C@@H]3C(=O)O
1386585	CHEMBL2114194		0	314.36	-1.59	132.24	6	3	0	6	N	4.3		-3.26	-6.24	0	21	.4	7	3	0	314.0936	ACID	C13H18N2O5S	C[C@H](O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
1386586	CHEMBL2114195		0	359.39	-.52	118.41	7	0	0	7	N			-2.64	-2.64	0	24	.44	8	0	0	359.1039	NEUTRAL	C15H21NO7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C
1386589	CHEMBL2114198		0	471.46	-2.02	238.03	11	3	1	8	N	3.1	1.68	-3.52	-7.25	1	31	.16	13	4	1	471.0519	ACID	C16H17N5O8S2	CO\N=C(/C(=O)N[C@H]1C2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3
1386921	CHEMBL2114970		0	413.49	-4.29	167.48	8	4	0	7	N	4.29	8.24	-2.55	-5.13	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3CO[C@H](CNC(=O)[C@@H](C)N)C3
1387005	CHEMBL2115054		0	504.54	-.32	232.05	10	4	1	6	N	11.16	6.34	3.83	3.8	1	34	.13	12	5	1	504.0886	NEUTRAL	C20H20N6O6S2	Nc1nc(cs1)\C(=N\O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)\C=C/4\CCN(C5CC5)C4=O
1387064	CHEMBL2115113		0	508.96	-.31	207.46	9	2	1	7	N	10.06	9.82	1.65	-.74	2	33	.22	11	3	1	508.039	BASE	C19H17ClN6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(Cl)c3)\c4csc(N)n4
1387065	CHEMBL2115114		0	508.96	-.31	207.46	9	2	1	7	N	7.41		-.16	-.48	2	33	.22	11	3	1	508.039	NEUTRAL	C19H17ClN6O5S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccc(Cl)cc3)\c4csc(N)n4
1387151	CHEMBL2115200		0	499.47	-1.43	264.34	13	4	1	10	N	2.63		-2.82	-6.83	1	33	.13	14	5	1	499.0468	ACID	C17H17N5O9S2	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2=O)C(=O)O
1387152	CHEMBL2115201		0	314.36	-1.59	132.24	6	3	0	6	N	10.93		4.12	4.12	0	21	.4	7	3	0	314.0936	NEUTRAL	C13H18N2O5S	C[C@@H](O)[C@@H]1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)C
1387153	CHEMBL2115202		0	359.39	-.52	118.41	7	0	0	7	N	10.79		3.69	3.69	0	24	.44	8	0	0	359.1039	NEUTRAL	C15H21NO7S	CO[C@@H]1[C@@H]2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)OC(C)(C)C
1387155	CHEMBL2115204		0	471.46	-2.02	238.03	11	3	1	8	N	12.39	3.82	-1.82	-1.82	1	31	.16	13	4	1	471.0519	NEUTRAL	C16H17N5O8S2	CO\N=C(/C(=O)N[C@H]1C2N(C1=O)C(=C(COC(=O)C)C[S+]2[O-])C(=O)O)\c3csc(N)n3
1387370	CHEMBL2115419		0	413.49	-4.29	167.48	8	4	0	7	N	4.17		2.37	.39	0	28	.3	9	5	0	413.1621	ACID	C18H27N3O6S	C[C@@H](O)[C@@H]1C2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CO[C@H](CNC(=O)[C@@H](C)N)C3
1387471	CHEMBL2115520		0	500.56	2.85	127.46	7	1	1	9	N	12.75		6.9	6.9	2	35	.41	9	1	0	500.1617	NEUTRAL	C25H28N2O7S	C[C@H](OC(=O)NCc1ccccc1)[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O
1387472	CHEMBL2115521		0	363.49	3.96	97.21	5	0	0	7	N	12.59	8.13	4.25	3.25	1	24	.54	4	0	0	363.0963	NEUTRAL	C18H21NO3S2	CCSC1=C(N2[C@@H](S1)[C@@H](C(C)C)C2=O)C(=O)OCc3ccccc3
1387473	CHEMBL2115522		0	291.32	.62	82.88	4	0	0	4	N	12.5	7.58	2.2	1.57	1	20	.6	5	0	0	291.0565	NEUTRAL	C14H13NO4S	CC1=C(N2C(CC2=O)[S+]1[O-])C(=O)OCc3ccccc3
1387474	CHEMBL2115523		0	500.56	2.85	127.46	7	1	1	9	N	12.56	7.9	2.66	1.83	2	35	.41	9	1	0	500.1617	NEUTRAL	C25H28N2O7S	C[C@@H](OC(=O)NCc1ccccc1)[C@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O
1387512	CHEMBL2115561		0	500.56	2.85	127.46	7	1	1	9	N	11.1		2.56	2.56	2	35	.41	9	1	0	500.1617	NEUTRAL	C25H28N2O7S	C[C@@H](OC(=O)NCc1ccccc1)[C@@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O
1387513	CHEMBL2115562		0	363.49	3.96	97.21	5	0	0	7	N		8.02	2.46	1.76	1	24	.54	4	0	0	363.0963	NEUTRAL	C18H21NO3S2	CCSC1=C(N2[C@H](S1)[C@@H](C(C)C)C2=O)C(=O)OCc3ccccc3
1387514	CHEMBL2115563		0	500.56	2.85	127.46	7	1	1	9	N		8.32	3.17	2.2	2	35	.41	9	1	0	500.1617	NEUTRAL	C25H28N2O7S	C[C@H](OC(=O)NCc1ccccc1)[C@H]2[C@@H]3N([C@@H](C(=O)OCc4ccccc4)C(C)(C)S3(=O)=O)C2=O
1405329	CHEMBL2133378		0	255.27	.93	55.4	3	1	0	3	Y		4.14	2.17	2.17	1	19	.5	4	1	0	255.0895	NEUTRAL	C15H13NO3	O=C(OC1C2C=CC1C3C2NC3=O)c4ccccc4
1408980	CHEMBL2137029		0	185.22	1.11	29.1	1	1	0	0	Y	12.91	2.99	1.86	1.86	1	14	.6	2	1	0	185.0841	NEUTRAL	C12H11NO	O=C1NC2C3CC(C12)c4ccccc34
1413633	CHEMBL2141682		0	317.34	1.92	55.32	4	0	0	4	N	9.7		2.34	2.33	3	24	.69	5	0	0	317.1164	NEUTRAL	C19H15N3O2	O=C1[C@H](Oc2ccccc2)[C@H](N1c3ccncc3)c4ccncc4
1415193	CHEMBL2143242		0	341.43	-2.09	138.03	6	3	0	3	N		6.87	4.49	4.47	0	23	.5	7	4	0	341.1409	NEUTRAL	C15H23N3O4S	CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O
1416065	CHEMBL2144114		0	316.35	3.07	42.43	3	0	0	4	N			4.9	4.9	3	24	.7	4	0	0	316.1212	NEUTRAL	C20H16N2O2	O=C1[C@@H](Oc2ccccc2)[C@H](N1c3cccnc3)c4ccccc4
1422099	CHEMBL2151432		0	343.42	3.23	63.68	4	0	0	10	N			5.5	5.5	1	25	.37	5	0	0	343.1784	NEUTRAL	C20H25NO4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O
1422100	CHEMBL2151043		0	329.43	3.65	46.61	3	0	0	11	N	9.73		2.7	2.7	1	24	.27	4	0	0	329.1991	NEUTRAL	C20H27NO3	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(CCCC=C)C2=O
1422101	CHEMBL2151433		0	315.45	3.88	29.54	2	0	0	11	N	4.64		6.38	3.67	1	23	.35	3	0	0	315.2198	ACID	C20H29NO2	C[C@@H](OCCCCc1ccccc1)[C@@H]2CN(CCCC=C)C2=O
1422104	CHEMBL2151436		0	329.43	3.46	46.61	3	0	0	10	N	4.22	8.52	3.9	1.36	1	24	.38	4	0	0	329.1991	ZWITTERION	C20H27NO3	C[C@@H](OCCCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O
1446903	CHEMBL2207260		0	474.51	.62	205.45	9	3	0	7	N			4.53	4.53	2	32	.38	10	4	0	474.0668	NEUTRAL	C20H18N4O6S2	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)c3cccc(c3)c4csc(N)n4)C2=O)C(=O)O
1446904	CHEMBL2207261		0	474.51	.62	205.46	9	3	0	7	N	12.65	2.82	1.63	1.63	2	32	.38	10	4	0	474.0668	NEUTRAL	C20H18N4O6S2	CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)c3ccc(cc3)c4csc(N)n4)C2=O)C(=O)O
1469797	CHEMBL2234300		0	817.98	9.98	88.47	6	2	2	10	N	3.06		3.01	-.11	5	52	.11	8	2	1	815.0832	ACID	C40H33BrCl3N5O3	CCN(CC)c1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1
1469799	CHEMBL2234302		0	775.86	9.26	110.82	6	1	2	8	N	3.05		2.37	-.75	5	49	.07	9	1	1	772.9999	ACID	C36H23BrCl3N5O4	[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469800	CHEMBL2234017		0	775.86	9.26	110.82	6	1	2	8	N	1.99	8.74	3.19	.9	5	49	.07	9	1	1	772.9999	ZWITTERION	C36H23BrCl3N5O4	[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469801	CHEMBL2234303		0	746.86	9.12	85.24	5	2	2	7	N	6.89		2.78	2.19	5	47	.13	7	2	1	744.0097	NEUTRAL	C36H24BrCl3N4O3	Oc1ccccc1C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469802	CHEMBL2234304		0	746.86	9.12	85.24	5	2	2	7	N		4.1	6.49	6.48	5	47	.13	7	2	1	744.0097	NEUTRAL	C36H24BrCl3N4O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469803	CHEMBL2234305		0	765.31	10.03	65	4	1	2	7	N		3.26	2.97	2.97	5	47	.13	6	1	1	761.9758	NEUTRAL	C36H23BrCl4N4O2	ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccccc7Cl
1469804	CHEMBL2234306		0	765.31	10.03	65	4	1	2	7	N		2.3	1.28	1.28	5	47	.13	6	1	1	761.9758	NEUTRAL	C36H23BrCl4N4O2	ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccc(Cl)cc7
1469805	CHEMBL2234307		0	760.89	9.35	74.23	5	1	2	8	N		3.03	4.23	4.23	5	48	.13	7	1	1	758.0254	NEUTRAL	C37H26BrCl3N4O3	COc1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469806	CHEMBL2234308		0	820.94	9.31	92.7	7	1	2	10	N		3.05	2.41	2.41	5	52	.11	9	1	1	818.0465	NEUTRAL	C39H30BrCl3N4O5	COc1cc(cc(OC)c1OC)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1469807	CHEMBL2234309		0	776.89	9.1	94.47	6	2	2	8	N		9.07	2.95	1.29	5	49	.12	8	2	1	774.0203	BASE	C37H26BrCl3N4O4	COc1ccc(C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl)c(O)c1
1471194	CHEMBL2235683		0	376.19	2.83	82	4	2	0	2	N		4.37	3.56	3.56	2	25	.62	6	2	0	375.0177	NEUTRAL	C17H11Cl2N3O3	Oc1ccccc1C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471195	CHEMBL2235684		0	376.19	2.83	82	4	2	0	2	N		4.45	5.16	5.16	2	25	.62	6	2	0	375.0177	NEUTRAL	C17H11Cl2N3O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471196	CHEMBL2235685		0	403.26	3.23	65.01	4	1	0	3	N		4.42	5.44	5.44	2	27	.63	6	1	0	402.065	NEUTRAL	C19H16Cl2N4O2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471197	CHEMBL2235686		0	390.22	3.05	71	4	1	0	3	N		4.44	4.17	4.17	2	26	.65	6	1	0	389.0334	NEUTRAL	C18H13Cl2N3O3	COc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471198	CHEMBL2235687		0	378.18	3.27	61.77	3	1	0	2	N		4.5	4.02	4.02	2	25	.65	5	1	0	377.0134	NEUTRAL	C17H10Cl2FN3O2	Fc1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471199	CHEMBL2235688		0	405.19	2.96	107.59	5	1	0	3	N	12.4		7.78	7.78	2	27	.37	8	1	0	404.0079	NEUTRAL	C17H10Cl2N4O4	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471200	CHEMBL2234030		0	350.16	2.36	74.91	3	1	0	2	N	8.07	1.64	4.37	4.12	2	23	.67	6	1	0	349.0021	NEUTRAL	C15H9Cl2N3O3	ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4occc4
1471212	CHEMBL2235700		0	360.19	3.07	61.77	3	1	0	2	N	10.6		2.03	2.03	2	24	.66	5	1	0	359.0228	NEUTRAL	C17H11Cl2N3O2	ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4
1471213	CHEMBL2235701		0	394.64	3.73	61.77	3	1	0	2	N	10.6		1.1	1.1	2	25	.62	5	1	0	392.9839	NEUTRAL	C17H10Cl3N3O2	ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccccc4Cl
1471214	CHEMBL2235702		0	394.64	3.73	61.77	3	1	0	2	N	10.66		2.56	2.56	2	25	.62	5	1	0	392.9839	NEUTRAL	C17H10Cl3N3O2	ClC1C(N(\N=C\2/C(=O)Nc3ccc(Cl)cc23)C1=O)c4ccc(Cl)cc4
1471215	CHEMBL2235703		0	390.22	3.05	71	4	1	0	3	N	6.48		2.95	1.7	2	26	.65	6	1	0	389.0334	ACID	C18H13Cl2N3O3	COc1cccc(c1)C2C(Cl)C(=O)N2\N=C\3/C(=O)Nc4ccc(Cl)cc34
1471277	CHEMBL2235765		0	528.3	3.05	157.44	8	3	1	4	N	9.63		4.14	4.13	3	36	.12	11	3	1	527.0399	NEUTRAL	C23H15Cl2N5O6	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cc(ccc5O)[N+](=O)[O-]
1471278	CHEMBL2235766		0	528.3	3.05	157.44	8	3	1	4	N	12.71		1.65	1.65	3	36	.12	11	3	1	527.0399	NEUTRAL	C23H15Cl2N5O6	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5cccc(c5O)[N+](=O)[O-]
1471279	CHEMBL2235767		0	483.3	3.16	111.63	6	3	0	3	N	9.75	2.05	.52	.52	3	33	.23	8	3	0	482.0549	NEUTRAL	C23H16Cl2N4O4	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5O
1471280	CHEMBL2235768		0	513.33	3.14	120.86	7	3	1	4	N			4.39	4.39	3	35	.21	9	3	0	512.0654	NEUTRAL	C24H18Cl2N4O5	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O
1471281	CHEMBL2235769		0	497.33	3.39	100.63	6	2	0	4	N			4.96	4.96	3	34	.25	8	2	0	496.0705		C24H18Cl2N4O4	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O
1471282	CHEMBL2235770		0	497.33	3.39	100.63	6	2	0	4	N			3.58	3.58	3	34	.25	8	2	0	496.0705		C24H18Cl2N4O4	COc1ccccc1C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O
1471283	CHEMBL2235771		0	481.33	3.89	91.4	5	2	0	3	N			2.58	2.58	3	33	.26	7	2	0	480.0756		C24H18Cl2N4O3	Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)C3=CNc4c(ccc5nc(Cl)cc(C)c45)C3=O
1471284	CHEMBL2235772		0	501.75	4.07	91.4	5	2	1	3	N	13.91		4.27	4.27	3	33	.24	7	2	0	500.021	NEUTRAL	C23H15Cl3N4O3	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccc(Cl)cc5
1471285	CHEMBL2235773		0	501.75	4.07	91.4	5	2	1	3	N			.67	.67	3	33	.24	7	2	0	500.021		C23H15Cl3N4O3	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5Cl
1471286	CHEMBL2235774		0	467.3	3.4	91.4	5	2	0	3	N			6.26	6.26	3	32	.27	7	2	0	466.0599	NEUTRAL	C23H16Cl2N4O3	Cc1cc(Cl)nc2ccc3C(=O)C(=CNc3c12)C(=O)NN4C(C(Cl)C4=O)c5ccccc5
1471754	CHEMBL2236237		0	474.9	1.59	107	6	2	0	6	N			4.93	4.93	3	34	.42	9	2	0	474.1207		C24H19ClN6O3	ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5
1471755	CHEMBL2236238		0	519.9	1.49	152.82	8	2	1	7	N			5.44	5.44	3	37	.21	12	2	1	519.1058		C24H18ClN7O5	[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471756	CHEMBL2236239		0	519.9	1.49	152.82	8	2	1	7	N			5.95	5.95	3	37	.21	12	2	1	519.1058		C24H18ClN7O5	[O-][N+](=O)c1cccc(c1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471757	CHEMBL2236240		0	519.9	1.49	152.82	8	2	1	7	N			5.79	5.79	3	37	.21	12	2	1	519.1058		C24H18ClN7O5	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471758	CHEMBL2236241		0	509.34	2.26	107	6	2	1	6	N	10.08	.66	5.52	5.52	3	35	.39	9	2	0	508.0817	NEUTRAL	C24H18Cl2N6O3	ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccccc5Cl
1471759	CHEMBL2236242		0	509.34	2.26	107	6	2	1	6	N	9.14		5.37	5.37	3	35	.39	9	2	0	508.0817	NEUTRAL	C24H18Cl2N6O3	ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Cl)cc5
1471760	CHEMBL2236243		0	490.9	1.35	127.23	7	3	0	6	N		2.84	7.87	7.87	3	35	.35	10	3	0	490.1156	NEUTRAL	C24H19ClN6O4	Oc1ccccc1C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471761	CHEMBL2236244		0	490.9	1.35	127.23	7	3	0	6	N		.65	8.63	8.63	3	35	.35	10	3	0	490.1156	NEUTRAL	C24H19ClN6O4	Oc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471762	CHEMBL2236245		0	504.93	1.57	116.23	7	2	1	7	N		.59	8.24	8.24	3	36	.37	10	2	0	504.1313	NEUTRAL	C25H21ClN6O4	COc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471763	CHEMBL2236246		0	502.95	2.53	107	6	2	1	7	N		3.11	8.23	8.23	3	36	.38	9	2	0	502.152	NEUTRAL	C26H23ClN6O3	CCc1ccc(cc1)C2C(Cl)C(=O)N2NCC3=Nc4ccccc4C(=O)N3NC(=O)c5ccncc5
1471764	CHEMBL2236247		0	553.8	2.34	107	6	2	1	6	N			7.89	7.89	3	35	.36	9	2	0	552.0312	NEUTRAL	C24H18BrClN6O3	ClC1C(N(NCC2=Nc3ccccc3C(=O)N2NC(=O)c4ccncc4)C1=O)c5ccc(Br)cc5
1473412	CHEMBL2237878		0	322.7	-.16	107.6	5	3	0	3	N		7.08	5.42	5.23	1	22	.41	8	3	0	322.0469	NEUTRAL	C13H11ClN4O4	ClC1C(N(NC2C(=O)NC(=O)NC2=O)C1=O)c3ccccc3
1473413	CHEMBL2237879		0	352.73	-.17	116.83	6	3	0	4	N	8.45	3.53	1.37	1.3	1	24	.39	9	3	0	352.0574	NEUTRAL	C14H13ClN4O5	COc1ccc(cc1)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O
1473414	CHEMBL2237880		0	368.73	-.41	137.07	7	4	0	4	N	8.32	2.68	2.62	2.53	1	25	.32	10	4	0	368.0524	NEUTRAL	C14H13ClN4O6	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC3C(=O)NC(=O)NC3=O
1473498	CHEMBL2237964		0	773.93	9.53	68.24	5	1	2	8	N			5.43	5.43	5	49	.13	7	1	1	771.057		C38H29BrCl3N5O2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2c3ccc(cc3)N4C(=Nc5ccc(Br)cc5C4=O)Cc6ccccc6Nc7c(Cl)cccc7Cl
1478150	CHEMBL2260331		0	347.75	1.1	91.76	5	2	0	4	N			1.9	1.9	2	24	.64	7	2	0	347.0673		C16H14ClN3O4	COc1ccc(cc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1478906	CHEMBL2261079		0	746.53	10.61	99.39	4	0	2	7	N		8.38	4.88	3.86	5	49	.16	6	0	1	744.0687	NEUTRAL	C38H28Cl4N4O2S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)cc6)c7ccccc7
1478907	CHEMBL2261080		0	780.98	11.28	99.39	4	0	2	7	N		8.38	5.29	4.27	5	50	.15	6	0	1	778.0297	NEUTRAL	C38H27Cl5N4O2S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)c(Cl)c6)c7ccccc7
1479108	CHEMBL2261279		0	755.15	10.11	102.63	5	0	2	8	N			5.91	5.91	5	51	.15	7	0	1	753.1499	NEUTRAL	C40H34Cl3N5O2S	CN(C)c1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
1479109	CHEMBL2261280		0	728.09	9.71	119.62	5	1	2	7	N			6.42	6.42	5	49	.17	7	1	1	726.1026	NEUTRAL	C38H29Cl3N4O3S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6O)c7ccccc7
1479110	CHEMBL2261281		0	742.11	9.93	108.62	5	0	2	8	N	3.11		1.4	-2.24	5	50	.15	7	0	1	740.1182	ACID	C39H31Cl3N4O3S	COc1ccc(cc1)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
1479111	CHEMBL2261282		0	758.11	9.69	128.85	6	1	2	8	N		5.63	6.47	6.45	5	51	.16	8	1	1	756.1132	NEUTRAL	C39H31Cl3N4O4S	COc1ccc(cc1O)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
1479112	CHEMBL2261283		0	757.08	9.84	145.2	6	0	2	8	N		14.67	5	2.5	5	51	.09	9	0	1	755.0928	BASE	C38H28Cl3N5O4S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(cc6)[N+](=O)[O-])c7ccccc7
1479113	CHEMBL2261284		0	802.16	9.9	127.08	7	0	2	10	N		14.72	6.35	3.85	5	54	.13	9	0	1	800.1394	BASE	C41H35Cl3N4O5S	COc1cc(cc(OC)c1OC)[C@@H]2[C@H](Oc3ccc(Cl)cc3Cl)C(=O)N2c4sc5c(C=C(CC5(C)C)\C=C\c6c(C)nn(c6Cl)c7ccccc7)c4C#N
1479114	CHEMBL2261285		0	712.09	9.95	99.39	4	0	2	7	N	11.89	5.93	7.48	7.48	5	48	.16	6	0	1	710.1077	NEUTRAL	C38H29Cl3N4O2S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6)c7ccccc7
1479115	CHEMBL2261286		0	746.53	10.61	99.39	4	0	2	7	N		1.73	2.84	2.84	5	49	.16	6	0	1	744.0687	NEUTRAL	C38H28Cl4N4O2S	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6Cl)c7ccccc7
1479362	CHEMBL2261531		0	301.73	1.36	62.3	3	1	0	3	N	12.71	4.46	4.05	4.05	2	21	.69	5	1	0	301.0618	NEUTRAL	C15H12ClN3O2	ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3
1479363	CHEMBL2261532		0	317.73	1.12	82.53	4	2	0	3	N		.8	1.13	1.13	2	22	.66	6	2	0	317.0567	NEUTRAL	C15H12ClN3O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479364	CHEMBL2261533		0	317.73	1.12	82.53	4	2	0	3	N		2.88	2.95	2.95	2	22	.66	6	2	0	317.0567	NEUTRAL	C15H12ClN3O3	Oc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479365	CHEMBL2261534		0	331.75	1.35	71.53	4	1	0	4	N		3.24	3.25	3.25	2	23	.68	6	1	0	331.0724	NEUTRAL	C16H14ClN3O3	COc1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479366	CHEMBL2261535		0	344.8	1.52	65.54	4	1	0	4	N	12.17	8.6	4.48	2.12	2	24	.67	6	1	0	344.104	BASE	C17H17ClN4O2	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479367	CHEMBL2261536		0	315.75	1.85	62.3	3	1	0	3	N	1.73	10	.8	-2.6	2	22	.69	5	1	0	315.0775	ZWITTERION	C16H14ClN3O2	Cc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479368	CHEMBL2261537		0	361.78	1.33	80.76	5	1	0	5	N	1.73	10	1.31	-2.09	2	25	.64	7	1	0	361.0829	ZWITTERION	C17H16ClN3O4	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479369	CHEMBL2261538		0	347.75	1.1	91.76	5	2	0	4	N	1.73	10	1.63	-1.78	2	24	.64	7	2	0	347.0673	ZWITTERION	C16H14ClN3O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479370	CHEMBL2261539		0	346.73	1.26	108.12	5	1	0	4	N	1.73	9.95	1.75	-1.65	2	24	.39	8	1	0	346.0469	ZWITTERION	C15H11ClN4O4	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479371	CHEMBL2261540		0	346.73	1.26	108.12	5	1	0	4	N		9.1	4.87	3.12	2	24	.39	8	1	0	346.0469	BASE	C15H11ClN4O4	[O-][N+](=O)c1ccccc1C2C(Cl)C(=O)N2NC(=O)c3ccncc3
1479372	CHEMBL2261541		0	336.17	2.03	62.3	3	1	0	3	N		8.87	7.54	6	2	22	.69	5	1	0	335.0228	BASE	C15H11Cl2N3O2	ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccc(Cl)cc3
1479373	CHEMBL2261542		0	336.17	2.03	62.3	3	1	0	3	N	11.13	1.87	6.81	6.8	2	22	.69	5	1	0	335.0228	NEUTRAL	C15H11Cl2N3O2	ClC1C(N(NC(=O)c2ccncc2)C1=O)c3ccccc3Cl
1491040	CHEMBL2282055		0	340.83	4.34	72	3	1	0	2	N			3.58	3.58	3	23	.43	3	0	0	340.0437	NEUTRAL	C18H13ClN2OS	Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4
1491041	CHEMBL2282056		0	354.85	4.83	72	3	1	0	2	N		.35	3.6	3.6	3	24	.41	3	0	0	354.0594	NEUTRAL	C19H15ClN2OS	Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491042	CHEMBL2282057		0	354.85	4.83	72	3	1	0	2	N	10.24	7.14	2.74	2.55	3	24	.41	3	0	0	354.0594	NEUTRAL	C19H15ClN2OS	Cc1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491043	CHEMBL2282058		0	354.85	4.83	72	3	1	0	2	N		4.79	4.21	4.2	3	24	.41	3	0	0	354.0594	NEUTRAL	C19H15ClN2OS	Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491044	CHEMBL2282059		0	385.82	4.23	117.82	5	1	0	3	N		4.36	4.02	4.02	3	26	.24	6	0	0	385.0288	NEUTRAL	C18H12ClN3O3S	[O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491045	CHEMBL2282060		0	385.82	4.23	117.82	5	1	0	3	N		.72	4.9	4.9	3	26	.24	6	0	0	385.0288	NEUTRAL	C18H12ClN3O3S	[O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491046	CHEMBL2282061		0	385.82	4.23	117.82	5	1	0	3	N	4.13	.08	4.3	1.13	3	26	.24	6	0	0	385.0288	ACID	C18H12ClN3O3S	[O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491047	CHEMBL2282062		0	375.27	5	72	3	1	1	2	N	3.13		4.24	.59	3	24	.39	3	0	1	374.0047	ACID	C18H12Cl2N2OS	Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccccc4Cl
1491048	CHEMBL2282063		0	375.27	5	72	3	1	1	2	N	3.18		4.6	.96	3	24	.39	3	0	1	374.0047	ACID	C18H12Cl2N2OS	Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4cccc(Cl)c4
1491049	CHEMBL2282064		0	375.27	5	72	3	1	1	2	N			5.07	5.07	3	24	.39	3	0	1	374.0047	NEUTRAL	C18H12Cl2N2OS	Sc1nc2ccccc2cc1C3C(Cl)C(=O)N3c4ccc(Cl)cc4
1491050	CHEMBL2282065		0	358.82	4.55	72	3	1	0	2	N		.02	5.54	5.54	3	24	.42	3	0	0	358.0343	NEUTRAL	C18H12ClFN2OS	Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491051	CHEMBL2282066		0	361.87	3.48	113.13	4	1	0	2	N	9.16	2.86	3.63	3.62	3	23	.43	4	0	0	361.011	NEUTRAL	C16H12ClN3OS2	Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3S
1491064	CHEMBL2282079		0	343.21	4.32	33.2	2	0	0	2	N	3.39		-3.01	-2.41	3	23	.4	3	0	0	342.0327	ACID	C18H12Cl2N2O	ClC1C(N(C1=O)c2ccccc2)c3cc4ccccc4nc3Cl
1491065	CHEMBL2282080		0	357.23	4.8	33.2	2	0	0	2	N	3.17		.28	-2.21	3	24	.38	3	0	0	356.0483	ACID	C19H14Cl2N2O	Cc1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491066	CHEMBL2282081		0	357.23	4.8	33.2	2	0	0	2	N	13.19	8.09	-2.32	-3.13	3	24	.38	3	0	0	356.0483	NEUTRAL	C19H14Cl2N2O	Cc1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491067	CHEMBL2282082		0	357.23	4.8	33.2	2	0	0	2	N	12.21	8.08	-1.16	-1.94	3	24	.38	3	0	0	356.0483	NEUTRAL	C19H14Cl2N2O	Cc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491068	CHEMBL2282083		0	388.2	4.21	79.02	4	0	0	3	N	12.15	9.52	-2.39	-4.15	3	26	.22	6	0	0	387.0177	BASE	C18H11Cl2N3O3	[O-][N+](=O)c1ccccc1N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491069	CHEMBL2282084		0	388.2	4.21	79.02	4	0	0	3	N	12.63	.23	1.98	1.98	3	26	.22	6	0	0	387.0177	NEUTRAL	C18H11Cl2N3O3	[O-][N+](=O)c1cccc(c1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491070	CHEMBL2282085		0	388.2	4.21	79.02	4	0	0	3	N	12.57	7.5	2.06	1.61	3	26	.22	6	0	0	387.0177	NEUTRAL	C18H11Cl2N3O3	[O-][N+](=O)c1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491071	CHEMBL2282086		0	377.65	4.98	33.2	2	0	0	2	N	12.57	7.8	2.57	1.91	3	24	.36	3	0	0	375.9937	NEUTRAL	C18H11Cl3N2O	ClC1C(N(C1=O)c2ccccc2Cl)c3cc4ccccc4nc3Cl
1491072	CHEMBL2282087		0	377.65	4.98	33.2	2	0	0	2	N	12.59		2.77	2.77	3	24	.36	3	0	0	375.9937	NEUTRAL	C18H11Cl3N2O	ClC1C(N(C1=O)c2cccc(Cl)c2)c3cc4ccccc4nc3Cl
1491073	CHEMBL2282088		0	377.65	4.98	33.2	2	0	0	2	N	12.43		2.24	2.24	3	24	.36	3	0	0	375.9937	NEUTRAL	C18H11Cl3N2O	ClC1C(N(C1=O)c2ccc(Cl)cc2)c3cc4ccccc4nc3Cl
1491074	CHEMBL2282089		0	361.2	4.52	33.2	2	0	0	2	N	12.24		1.68	1.68	3	24	.38	3	0	0	360.0232	NEUTRAL	C18H11Cl2FN2O	Fc1ccc(cc1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491075	CHEMBL2282090		0	364.25	3.46	74.33	3	0	0	2	N		5.04	6.93	6.93	3	23	.4	4	0	0	363	NEUTRAL	C16H11Cl2N3OS	Cc1cnc(s1)N2C(C(Cl)C2=O)c3cc4ccccc4nc3Cl
1491113	CHEMBL2282127		0	404.46	2.76	75.71	4	1	0	7	N	10.2		1.97	1.97	2	30	.44	6	1	0	404.1736	NEUTRAL	C24H24N2O4	CCOC(=O)C1C(CC2C(NC(=O)\C=C\c3ccccc3)C(=O)N12)c4ccccc4
1491114	CHEMBL2282128		0	408.45	2.13	84.94	5	1	0	8	N	10.58		1.77	1.77	2	30	.53	7	1	0	408.1685	NEUTRAL	C23H24N2O5	CCOC(=O)C1C(CC2C(NC(=O)COc3ccccc3)C(=O)N12)c4ccccc4
1491115	CHEMBL2282129		0	392.45	2.33	75.71	4	1	0	7	N	10.59		3.64	3.64	2	29	.58	6	1	0	392.1736	NEUTRAL	C23H24N2O4	CCOC(=O)C1C(CC2C(NC(=O)Cc3ccccc3)C(=O)N12)c4ccccc4
1491116	CHEMBL2282130		0	378.42	2.29	75.71	4	1	0	6	N	9.55		-.17	-.17	2	28	.62	6	1	0	378.158	NEUTRAL	C22H22N2O4	CCOC(=O)C1C(CC2C(NC(=O)c3ccccc3)C(=O)N12)c4ccccc4
1491117	CHEMBL2282131		0	494.58	4.9	75.71	4	1	0	11	N	11.84		5.31	5.31	3	37	.23	6	1	0	494.2206	NEUTRAL	C31H30N2O4	CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)\C=C\c4ccccc4)C2=O
1491118	CHEMBL2282132		0	498.57	4.27	84.94	5	1	0	12	N	13.61	9	.13	-1.56	3	37	.3	7	1	0	498.2155	BASE	C30H30N2O5	CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)COc4ccccc4)C2=O
1491119	CHEMBL2282133		0	482.57	4.47	75.7	4	1	0	11	N	4.36		3.8	.83	3	36	.32	6	1	0	482.2206	ACID	C30H30N2O4	CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)Cc4ccccc4)C2=O
1491120	CHEMBL2282134		0	468.54	4.43	75.71	4	1	0	10	N	4.4		4.4	1.47	3	35	.35	6	1	0	468.2049	ACID	C29H28N2O4	CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NC(=O)c4ccccc4)C2=O
1491121	CHEMBL2282135		0	419.43	1.62	96.02	6	1	0	6	N		2.81	2.93	2.93	2	31	.43	8	1	0	419.1481	NEUTRAL	C23H21N3O5	CCOC(=O)C1C(CC2C(NN3C(=O)c4ccccc4C3=O)C(=O)N12)c5ccccc5
1491122	CHEMBL2282136		0	437.45	1.18	116.25	7	2	0	9	N			4.87	4.87	2	32	.34	9	2	0	437.1587		C23H23N3O6	CCOC(=O)C(Cc1ccccc1)N2C(CO)C(NN3C(=O)c4ccccc4C3=O)C2=O
1491123	CHEMBL2282137		0	435.43	1.33	113.09	7	1	0	9	N		5.14	7.64	7.63	2	32	.27	9	1	0	435.143	NEUTRAL	C23H21N3O6	CCOC(=O)C(Cc1ccccc1)N2C(C=O)C(NN3C(=O)c4ccccc4C3=O)C2=O
1491124	CHEMBL2282138		0	509.55	3.77	96.02	6	1	1	10	N		5.08	7.93	7.93	3	38	.25	8	1	0	509.1951	NEUTRAL	C30H27N3O5	CCOC(=O)C(Cc1ccccc1)N2C(\C=C\c3ccccc3)C(NN4C(=O)c5ccccc5C4=O)C2=O
1491215	CHEMBL2282228		0	416.3	1.31	73.32	5	1	0	6	N	6.13	3.1	2.4	1.98	1	27	.56	7	1	0	415.1066	ACID	C18H23Cl2N3O4	COc1ccc(cc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491216	CHEMBL2282229		0	386.27	1.32	64.09	4	1	0	5	N	5.52	1.93	.08	-1.02	1	25	.61	6	1	0	385.096	ACID	C17H21Cl2N3O3	Oc1ccccc1C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491217	CHEMBL2282230		0	386.27	1.32	64.09	4	1	0	5	N	7.56	1.7	-.36	-.38	1	25	.61	6	1	0	385.096	NEUTRAL	C17H21Cl2N3O3	Oc1cccc(c1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491218	CHEMBL2282231		0	386.27	1.32	64.09	4	1	0	5	N	4.16	2.99	4.72	2.74	1	25	.61	6	1	0	385.096	ACID	C17H21Cl2N3O3	Oc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491219	CHEMBL2282232		0	370.27	1.57	43.86	3	0	0	5	N	4.16	4.05	5.96	3.98	1	24	.58	5	0	0	369.1011	ACID	C17H21Cl2N3O2	ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3ccccc3)CC1
1491220	CHEMBL2282233		0	416.3	1.31	73.32	5	1	0	6	N		2.84	2.5	2.5	1	27	.56	7	1	0	415.1066	NEUTRAL	C18H23Cl2N3O4	COc1cc(ccc1O)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491221	CHEMBL2282234		0	400.3	1.55	53.09	4	0	0	6	N		2.79	2.35	2.35	1	26	.54	6	0	0	399.1116	NEUTRAL	C18H23Cl2N3O3	COc1ccc(cc1)C2C(Cl)C(=O)N2CCN3CCN(CC3)C(=O)CCl
1491222	CHEMBL2282235		0	360.24	.86	57	3	0	0	5	N		2.95	2.36	2.36	1	23	.58	6	0	0	359.0803	NEUTRAL	C15H19Cl2N3O3	ClCC(=O)N1CCN(CCN2C(C(Cl)C2=O)c3occc3)CC1
1496646	CHEMBL2289725		0	573.22	5.75	85.53	5	0	2	7	N		.56	1.58	1.58	4	35	.16	7	0	1	570.9701	NEUTRAL	C25H16BrCl2N3O4	ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5
1496647	CHEMBL2289726		0	566.83	6.06	85.53	5	0	2	7	N		8.17	3.43	2.44	4	36	.15	7	0	1	565.0404	NEUTRAL	C27H21BrClN3O4	Cc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5
1496648	CHEMBL2289727		0	587.25	6.23	85.53	5	0	2	7	N	8.65	.29	3.07	3.05	4	36	.15	7	0	1	584.9858	NEUTRAL	C26H18BrCl2N3O4	Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccc(Cl)cc5
1496649	CHEMBL2289728		0	587.25	6.23	85.53	5	0	2	7	N		2.04	3.52	3.52	4	36	.15	7	0	1	584.9858	NEUTRAL	C26H18BrCl2N3O4	Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5cccc(Cl)c5
1496650	CHEMBL2289729		0	617.67	5.83	85.53	5	0	2	7	N			3.84		4	35	.15	7	0	1	614.9196	NEUTRAL	C25H16Br2ClN3O4	ClC1C(N(C1=O)c2oc(COc3cc(Br)ccc3C(=O)c4ccccc4)nn2)c5cccc(Br)c5
1496651	CHEMBL2289730		0	582.83	5.55	94.76	6	0	2	8	N	10.89		4.62	4.62	4	37	.15	8	0	1	581.0353	NEUTRAL	C27H21BrClN3O5	COc1ccc(cc1)C(=O)c2cc(C)ccc2OCc3oc(nn3)N4C(C(Cl)C4=O)c5cccc(Br)c5
1496652	CHEMBL2289731		0	607.67	6.41	85.53	5	0	2	7	N	11.03		4.92	4.92	4	36	.14	7	0	1	604.9312	NEUTRAL	C25H15BrCl3N3O4	ClC1C(N(C1=O)c2oc(COc3ccc(Cl)cc3C(=O)c4cccc(Cl)c4)nn2)c5cccc(Br)c5
1496653	CHEMBL2289732		0	587.25	6.23	85.53	5	0	2	7	N	11.08		5.18	5.18	4	36	.15	7	0	1	584.9858	NEUTRAL	C26H18BrCl2N3O4	Cc1cc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(cc1Cl)C(=O)c5ccccc5
1496654	CHEMBL2289733		0	587.25	6.23	85.53	5	0	2	7	N	8.16	.71	1.64	1.57	4	36	.15	7	0	1	584.9858	NEUTRAL	C26H18BrCl2N3O4	Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5Cl
1496655	CHEMBL2289734		0	552.8	5.57	85.53	5	0	2	7	N	8.51	.73	.56	.52	4	35	.17	7	0	1	551.0247	NEUTRAL	C26H19BrClN3O4	Cc1ccc(OCc2oc(nn2)N3C(C(Cl)C3=O)c4cccc(Br)c4)c(c1)C(=O)c5ccccc5
1499716	CHEMBL2296140		0	435.5	-3.64	148.66	8	2	0	8	N			1.74	1.74	1	30	.4	11	2	1	435.1689		C18H25N7O4S	CC1=NN(CNC2C3SC(C)(C)C(N3C2=O)C(=O)O)C(=O)N1CCCn4ccnc4
1501985	CHEMBL2298387		0	359.44	3.04	72.06	4	0	0	6	N			7.36	7.36	2	25	.74	5	0	0	359.1191	NEUTRAL	C19H21NO4S	CCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C
1501986	CHEMBL2298388		0	359.44	2.9	72.06	4	0	0	5	N			5.51	5.51	2	25	.77	5	0	0	359.1191	NEUTRAL	C19H21NO4S	CC(C)N1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C
1501987	CHEMBL2298389		0	373.47	3.5	72.06	4	0	0	7	N		2.71	6.05	6.05	2	26	.7	5	0	0	373.1348	NEUTRAL	C20H23NO4S	CCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C
1501988	CHEMBL2298390		0	387.49	3.96	72.06	4	0	0	8	N	4.01	5.78	1.67	-1.54	2	27	.51	5	0	0	387.1504	ACID	C21H25NO4S	CCCCCN1[C@@H]([C@H](Oc2ccccc2)C1=O)c3ccc(cc3)S(=O)(=O)C
1501989	CHEMBL2298391		0	399.5	4.03	72.06	4	0	0	5	N	4	4.35	.43	-2.85	2	28	.71	5	0	0	399.1504	ACID	C22H25NO4S	CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2C4CCCCC4
1501990	CHEMBL2298392		0	393.46	3.75	72.06	4	0	0	5	N	12.44		4.58	4.58	3	28	.62	5	0	0	393.1035	NEUTRAL	C22H19NO4S	CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccccc4
1501991	CHEMBL2298393		0	411.45	3.95	72.06	4	0	0	5	N			4.74	4.74	3	29	.6	5	0	0	411.0941	NEUTRAL	C22H18FNO4S	CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(F)cc4
1501992	CHEMBL2298394		0	427.9	4.41	72.06	4	0	0	5	N			6.95	6.95	3	29	.57	5	0	0	427.0645	NEUTRAL	C22H18ClNO4S	CS(=O)(=O)c1ccc(cc1)[C@@H]2[C@H](Oc3ccccc3)C(=O)N2c4ccc(Cl)cc4
1501993	CHEMBL2298395		0	407.48	4.23	72.06	4	0	0	5	N			7.04	7.04	3	29	.59	5	0	0	407.1191	NEUTRAL	C23H21NO4S	Cc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C
1502124	CHEMBL2298524		0	423.48	3.73	81.29	5	0	0	6	N		4.38	2.52	2.52	3	30	.57	6	0	0	423.114	NEUTRAL	C23H21NO5S	COc1ccc(cc1)N2[C@@H]([C@H](Oc3ccccc3)C2=O)c4ccc(cc4)S(=O)(=O)C
1502466	CHEMBL2298863		0	496.94	3.76	107.05	4	2	0	4	N			3.4	3.4	3	34	.42	7	2	0	496.0772	NEUTRAL	C24H18ClFN4O3S	Fc1cccc(c1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502467	CHEMBL2298864		0	513.4	4.22	107.05	4	2	1	4	N			1.68	1.68	3	34	.4	7	2	0	512.0477	NEUTRAL	C24H18Cl2N4O3S	ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5cccc(Cl)c5
1502468	CHEMBL2298865		0	494.95	3.31	127.28	5	3	0	4	N			2.31	2.31	3	34	.38	8	3	0	494.0816	NEUTRAL	C24H19ClN4O4S	Oc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502469	CHEMBL2298866		0	513.4	4.22	107.05	4	2	1	4	N		.76	3.87		3	34	.4	7	2	0	512.0477	NEUTRAL	C24H18Cl2N4O3S	ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccc(Cl)cc5
1502470	CHEMBL2298867		0	513.4	4.22	107.05	4	2	1	4	N		.81	4.51		3	34	.4	7	2	0	512.0477	NEUTRAL	C24H18Cl2N4O3S	ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5Cl
1502471	CHEMBL2298868		0	524.98	3.29	136.51	6	3	1	5	N	11.74		3.76	3.76	3	36	.35	9	3	0	524.0921	NEUTRAL	C25H21ClN4O5S	COc1cc(ccc1O)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502472	CHEMBL2298869		0	523.95	3.45	152.87	6	2	1	5	N		9.6	3.28	1.49	3	36	.23	10	2	0	523.0717	BASE	C24H18ClN5O5S	[O-][N+](=O)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502473	CHEMBL2298870		0	508.98	3.53	116.28	5	2	1	5	N		5.67	4.16	4.15	3	35	.4	8	2	0	508.0972	NEUTRAL	C25H21ClN4O4S	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502474	CHEMBL2298871		0	522.02	3.71	110.29	5	2	1	5	N		5.65	4.67	4.66	3	36	.39	8	2	0	521.1288	NEUTRAL	C26H24ClN5O3S	CN(C)c1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35
1502475	CHEMBL2298872		0	478.95	3.55	107.05	4	2	0	4	N	12.73	2.7	4.69	4.69	3	33	.44	7	2	0	478.0866	NEUTRAL	C24H19ClN4O3S	ClC1C(N(NC(=O)NCC(=O)N2c3ccccc3Sc4ccccc24)C1=O)c5ccccc5
1502476	CHEMBL2298873		0	504.99	4.02	107.05	4	2	1	5	N	12.74	2.72	3.14	3.14	3	35	.4	7	2	0	504.1023	NEUTRAL	C26H21ClN4O3S	ClC1C(\C=C\c2ccccc2)N(NC(=O)NCC(=O)N3c4ccccc4Sc5ccccc35)C1=O
1502889	CHEMBL2299282		0	453.96	2.59	132.19	4	2	0	5	N		2.01	2.59	2.59	2	29	.53	7	2	0	453.0584	NEUTRAL	C19H20ClN3O4S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4
1502890	CHEMBL2299283		0	488.41	3.26	132.19	4	2	0	5	N	3.6		3.19	-.5	2	30	.49	7	2	0	487.0194	ACID	C19H19Cl2N3O4S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccccc4Cl
1502891	CHEMBL2299284		0	498.96	2.49	178.02	6	2	0	6	N	10.59	4.27	5.04	5.04	2	32	.27	10	2	0	498.0435	NEUTRAL	C19H19ClN4O6S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cccc(c4)[N+](=O)[O-]
1502892	CHEMBL2299285		0	483.99	2.58	141.42	5	2	0	6	N			5.91	5.91	2	31	.48	8	2	0	483.0689	NEUTRAL	C20H22ClN3O5S2	COc1ccc(cc1)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C
1502893	CHEMBL2299286		0	488.41	3.26	132.19	4	2	0	5	N	10.59	4.27	5.27	5.26	2	30	.49	7	2	0	487.0194	NEUTRAL	C19H19Cl2N3O4S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(Cl)cc4
1502894	CHEMBL2299287		0	514.01	2.56	150.65	6	2	1	7	N	10.59	4.27	3.8	3.8	2	33	.43	9	2	0	513.0795	NEUTRAL	C21H24ClN3O6S2	COc1ccc(cc1OC)C2C(Cl)C(=O)N2NC(=O)c3c4CCCCc4sc3NS(=O)(=O)C
1502895	CHEMBL2299288		0	498.96	2.49	178.02	6	2	0	6	N	10.59	4.27	4.31	4.31	2	32	.27	10	2	0	498.0435	NEUTRAL	C19H19ClN4O6S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4ccc(cc4)[N+](=O)[O-]
1502896	CHEMBL2299289		0	493	2.89	147.98	4	3	0	5	N	10.59	4.27	4.82	4.82	3	32	.37	8	3	0	492.0693	NEUTRAL	C21H21ClN4O4S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4c[nH]c5ccccc45
1502897	CHEMBL2299290		0	521.99	2.11	158.49	6	2	1	5	N		1.64	4.26	4.26	2	34	.45	9	2	0	521.0482	NEUTRAL	C22H20ClN3O6S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)C4=COc5ccccc5C4=O
1502898	CHEMBL2299291		0	539.45	3.65	145.08	5	2	1	5	N		1.72	3.96	3.96	3	34	.29	8	2	0	538.0303	NEUTRAL	C22H20Cl2N4O4S2	CS(=O)(=O)Nc1sc2CCCCc2c1C(=O)NN3C(C(Cl)C3=O)c4cc5ccccc5nc4Cl
1503084	CHEMBL2303613	Cefodizime | Cefodizime Sodium | HR-221 [As Sodium] | THR-221 [As Sodium] | S-771221B [As Sodium]	0	584.67	.68	304.47	13	4	2	10	N		8.66	5.17	4.19	2	37	.13	13	5	1	584.0276	BASE	C20H20N6O7S4	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nc(C)c(CC(=O)O)s3)\c4csc(N)n4
1503485	CHEMBL2304034	Cefetecol | GR-69153X	0	535.51	.07	278.51	13	6	3	8	N	2.96	13.52	-2.88	-7.4	2	36	.11	14	7	2	535.0468	ZWITTERION	C20H17N5O9S2	Nc1nc(cs1)\C(=N/O[C@H](C(=O)O)c2ccc(O)c(O)c2)\C(=O)N[C@H]3[C@H]4SCC=C(N4C3=O)C(=O)O
1503487	CHEMBL2304036	BAY-VK-4999 | Fuzlocillin	0	570.57	1.01	210.38	9	4	1	7	N	2.95	13.53	-2.42	-5.93	2	40	.28	14	4	1	570.1533	ZWITTERION	C25H26N6O8S	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)N3CCN(\N=C/c4occc4)C3=O)c5ccc(O)cc5)C(=O)N2[C@H]1C(=O)O
1503491	CHEMBL2304040	Cefcanel Daloxate	0	661.73	1.4	268.18	14	2	2	13	N	4.37		6.56	3.61	2	44	.17	14	3	1	661.0971	ACID	C27H27N5O9S3	C[C@@H](N)C(=O)O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCC3=C(C)OC(=O)O3)CSc4nnc(C)s4)c5ccccc5
1503517	CHEMBL2304066		0	429.47	.71	110.57	5	2	0	5	N		7.97	3.46	2.87	3	32	.46	7	3	0	429.1689	NEUTRAL	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cccc(C[n+]5ccccc5N)c4c3
1503518	CHEMBL2304067		0	429.47	.58	110.57	5	2	0	5	N	11.55		1.18	1.18	3	32	.46	7	3	0	429.1689	NEUTRAL	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cccc(C[n+]5ccc(N)cc5)c4c3
1503519	CHEMBL2304068		0	429.47	.58	110.57	5	2	0	5	N		5.55	-.59	-.59	3	32	.46	7	3	0	429.1689	NEUTRAL	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4ccc(C[n+]5ccc(N)cc5)cc4c3
1503520	CHEMBL2304069		0	429.47	.71	110.57	5	2	0	5	N		8.2	1.78	.83	3	32	.46	7	3	0	429.1689	NEUTRAL	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5ccccc5N)ccc4c3
1503521	CHEMBL2304070		0	429.47	.58	110.57	5	2	0	5	N	5.08	.98	4.1	2.27	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5cccc(N)c5)ccc4c3
1503522	CHEMBL2304071		0	429.47	.58	110.57	5	2	0	5	N	4.16	.8	4.46	2.48	3	32	.46	7	3	0	429.1689	ACID	C25H23N3O4	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc4cc(C[n+]5ccc(N)cc5)ccc4c3
1513002	CHEMBL2313940		0	347.36	2.01	82.14	6	0	0	10	N	9.16		1.76	1.75	1	25	.37	7	0	0	347.1369	NEUTRAL	C18H21NO6	C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O
1513003	CHEMBL2313941		0	346.38	1.36	84.94	5	1	0	9	N	9.16	9.52	.74	-1.11	1	25	.42	7	1	0	346.1529	BASE	C18H22N2O5	C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O
1513004	CHEMBL2313942		0	362.44	2.45	99.96	5	1	0	11	N	8.55		5.61	5.57	1	25	.28	6	1	0	362.13	NEUTRAL	C18H22N2O4S	C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O
1513005	CHEMBL2313943		0	344.4	2.52	75.7	4	1	0	9	N	12.41	3.83	3.15	3.15	1	25	.55	6	1	0	344.1736	NEUTRAL	C19H24N2O4	C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O
1513006	CHEMBL2313944		0	346.38	2.59	84.94	5	1	0	9	N	4.35		1.98	-1	1	25	.55	7	1	0	346.1529	ACID	C18H22N2O5	C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O
1513007	CHEMBL2313945		0	345.39	1.94	87.74	4	2	0	8	N	11.72	4.3	7.67	7.67	1	25	.56	7	2	0	345.1689	NEUTRAL	C18H23N3O4	C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O
1513008	CHEMBL2313946		0	361.46	3.03	102.76	4	2	0	10	N	11.72	4.3	7.39	7.39	1	25	.38	6	2	0	361.146	NEUTRAL	C18H23N3O3S	C[C@@H](OC(=O)NCCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O
1513009	CHEMBL2313947		0	344.4	2.08	76.56	5	0	0	10	N	9.59	4.3	5.57	5.57	1	25	.37	6	0	0	344.1736	NEUTRAL	C19H24N2O4	C[C@@H](OC(=O)CCCc1ccncc1)[C@@H]2CN(C(=O)CCC=C)C2=O
1513010	CHEMBL2313948		0	345.39	3.3	72.91	5	0	0	10	N	11.65	5.19	2	2	1	25	.37	6	0	0	345.1576	NEUTRAL	C19H23NO5	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)OCC=C)C2=O
1513011	CHEMBL2313949		0	344.4	2.65	75.71	4	1	0	9	N	2.03	1.33	4.83	.68	1	25	.42	6	1	0	344.1736	ACID	C19H24N2O4	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=O)NCC=C)C2=O
1513012	CHEMBL2313950		0	360.47	3.74	90.73	4	1	0	11	N	9.59	3.43	5.43	5.43	1	25	.28	5	1	0	360.1508	NEUTRAL	C19H24N2O3S	C[C@@H](OC(=O)CCCc1ccccc1)[C@@H]2CN(C(=S)NCC=C)C2=O
1513013	CHEMBL2313951		0	363.47	4.11	88.98	5	0	0	10	N		5.09	7.9	7.9	1	25	.46	5	0	0	363.1504	NEUTRAL	C19H25NO4S	CCCSC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
1513014	CHEMBL2313952		0	345.39	1.94	72.91	5	0	0	10	N		4.04	5.48	5.48	1	25	.37	6	0	0	345.1576	NEUTRAL	C19H23NO5	C[C@@H](OC(=O)COCc1ccccc1)[C@@H]2CN(C(=O)CCC=C)C2=O
1513051	CHEMBL2313989		0	219.26	-.11	92.14	5	1	0	4	N		3.89	1.03	1.02	0	14	.4	5	1	0	219.0565	NEUTRAL	C8H13NO4S	CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)O)C1=O
1513052	CHEMBL2313990		0	175.21	.14	71.91	4	0	0	3	N		.77	3	3	0	11	.35	4	0	0	175.0303	NEUTRAL	C6H9NO3S	CSN1[C@H](CC1=O)OC(=O)C
1513053	CHEMBL2313991		0	235.32	.45	108.21	5	1	0	4	N		3.26	2.48	2.48	0	14	.56	4	1	0	235.0337	NEUTRAL	C8H13NO3S2	CSN1[C@H](SC(=O)C)[C@@H]([C@@H](C)O)C1=O
1513054	CHEMBL2313992		0	191.27	.7	87.98	4	0	0	3	N			4.74	4.74	0	11	.49	3	0	0	191.0075	NEUTRAL	C6H9NO2S2	CSN1C(CC1=O)SC(=O)C
1513055	CHEMBL2313993		0	117.17	.1	45.61	2	0	0	1	Y	10.36	1.23	2.16	2.16	0	7	.36	2	0	0	117.0248	NEUTRAL	C4H7NOS	CSN1CCC1=O
1513056	CHEMBL2313994		0	457.49	2.09	135.13	10	0	0	13	N			4.55	4.55	1	31	.14	10	0	0	457.1407	NEUTRAL	C20H27NO9S	CCOCOc1c(OC)cc(cc1OC)C(=O)O[C@H](C)[C@@H]2[C@@H](OC(=O)C)N(SC)C2=O
1513057	CHEMBL2313995		0	399.42	1.66	136.9	9	1	0	9	N	10.95		4.85	4.85	1	27	.37	9	1	0	399.0988	NEUTRAL	C17H21NO8S	COc1cc(cc(OC)c1O)C(=O)O[C@H](C)[C@@H]2[C@@H](OC(=O)C)N(SC)C2=O
1513058	CHEMBL2313996		0	355.36	1.45	138.67	8	2	0	7	N	8.11		5.35	5.29	1	24	.32	8	2	0	355.0726	NEUTRAL	C15H17NO7S	CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)OC(=O)c2ccc(O)c(O)c2)C1=O
1513059	CHEMBL2313997		0	381.4	1.92	138.67	8	2	0	8	N	11.52		1.06	1.06	1	26	.23	8	2	0	381.0882	NEUTRAL	C17H19NO7S	CSN1[C@H](OC(=O)C)[C@@H]([C@@H](C)OC(=O)\C=C\c2ccc(O)c(O)c2)C1=O
1515137	CHEMBL2316054		0	683.77	4.48	220.95	9	3	1	9	N		.3	4.48	4.48	4	47	.07	10	3	0	683.0855	NEUTRAL	C34H25N3O7S3	OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4c(OC3=O)ccc5ccccc45)cc2)CS[C@@H]6[C@H](NC(=O)Cc7cccs7)C(=O)N16
1515138	CHEMBL2316055		0	633.71	3.57	220.95	9	3	1	9	N	11.23	1.69	1.89	1.89	3	43	.1	10	3	0	633.0698	NEUTRAL	C30H23N3O7S3	OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4ccccc4OC3=O)cc2)CS[C@@H]5[C@H](NC(=O)Cc6cccs6)C(=O)N15
1522650	CHEMBL2333015		0	521.56	1.89	132.58	8	3	1	10	N	10.78		7.62	7.62	3	38	.35	10	4	0	521.2162	NEUTRAL	C28H31N3O7	COc1ccc(cc1NC(=O)[C@@H](N)CO)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1522651	CHEMBL2333016		0	597.66	4.09	132.58	8	3	1	11	N	10.33	2.05	3.76	3.76	4	44	.22	10	4	0	597.2475	NEUTRAL	C34H35N3O7	COc1ccc(cc1NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@H]3[C@@H](C(=O)N3c4cc(OC)c(OC)c(OC)c4)c5ccccc5
1522652	CHEMBL2333017		0	434.48	3.39	83.25	6	1	0	7	N	10.89	2.08	3.4	3.4	3	32	.45	7	2	0	434.1842	NEUTRAL	C25H26N2O5	COc1ccc(cc1N)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1522653	CHEMBL2333018		0	435.47	3.89	77.46	6	1	0	7	N	10.44	1.76	4.7	4.7	3	32	.57	7	1	0	435.1682	NEUTRAL	C25H25NO6	COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1522654	CHEMBL2333019		0	515.45	3.64	133.8	9	2	1	9	N	10.24	1.97	2.66	2.66	3	36	.32	10	2	0	515.1345	NEUTRAL	C25H26NO9P	COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1522655	CHEMBL2333020		0	441.5	3.84	105.7	6	1	0	7	N	13.05	7.6	2.19	2.08	3	31	.56	7	1	0	441.1246	NEUTRAL	C23H23NO6S	COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4
1522656	CHEMBL2333021		0	521.48	3.59	162.04	9	2	1	9	N	13.29	8.07	2.54	2.13	3	35	.32	10	2	0	521.0909	NEUTRAL	C23H24NO9PS	COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4
1523126	CHEMBL2333486		0	451.47	3.65	97.69	7	2	0	7	N	10.77		3.14	3.14	3	33	.53	8	2	0	451.1631	NEUTRAL	C25H25NO7	COc1ccc(cc1O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4
1523127	CHEMBL2333487		0	531.45	3.39	154.03	10	3	1	9	N	9.91		2.29	2.29	3	37	.28	11	3	1	531.1294	NEUTRAL	C25H26NO10P	COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4
1523128	CHEMBL2333488		0	491.54	2.29	112.35	7	2	0	9	N	7.72		3.7	3.52	3	36	.44	9	3	0	491.2056	NEUTRAL	C27H29N3O6	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)CN)cc4
1523129	CHEMBL2333489		0	505.56	2.77	112.35	7	2	1	9	N	8.27		2.23	2.17	3	37	.43	9	3	0	505.2213	NEUTRAL	C28H31N3O6	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@H](C)N)cc4
1523130	CHEMBL2333490		0	562.66	2.7	138.37	8	3	1	13	N	10.73		.25	.24	3	41	.21	10	5	0	562.2791	NEUTRAL	C31H38N4O6	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)CCCCN)cc4
1523131	CHEMBL2333491		0	581.66	4.33	112.35	7	2	1	11	N	9.6		8.26	8.26	4	43	.25	9	3	0	581.2526	NEUTRAL	C34H35N3O6	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4
1523132	CHEMBL2333492		0	533.62	3.62	112.35	7	2	1	10	N	9.6		7.94	7.94	3	39	.38	9	3	0	533.2526	NEUTRAL	C30H35N3O6	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)C(C)C)cc4
1523133	CHEMBL2333493		0	521.56	1.89	132.58	8	3	1	10	N		9.39	3.09	.72	3	38	.35	10	4	0	521.2162	BASE	C28H31N3O7	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(NC(=O)[C@@H](N)CO)cc4
1523134	CHEMBL2333494		0	434.48	3.39	83.25	6	1	0	7	N	13.67	7.96	4.87	4.02	3	32	.45	7	2	0	434.1842	NEUTRAL	C25H26N2O5	COc1ccc(cc1)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4
1523135	CHEMBL2333495		0	491.54	2.29	112.35	7	2	0	9	N			9.2	9.2	3	36	.44	9	3	0	491.2056	NEUTRAL	C27H29N3O6	COc1ccc(cc1NC(=O)CN)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1523136	CHEMBL2333496		0	505.56	2.77	112.35	7	2	1	9	N	8.68	2.54	4.3	4.27	3	37	.43	9	3	0	505.2213	NEUTRAL	C28H31N3O6	COc1ccc(cc1NC(=O)[C@H](C)N)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1523137	CHEMBL2333497		0	581.66	4.33	112.35	7	2	1	11	N	10.02		2.81	2.81	4	43	.25	9	3	0	581.2526	NEUTRAL	C34H35N3O6	COc1ccc(cc1NC(=O)[C@@H](N)Cc2ccccc2)[C@H]3[C@@H](C(=O)N3c4cc(OC)c(OC)c(OC)c4)c5ccccc5
1523138	CHEMBL2333498		0	533.62	3.62	112.35	7	2	1	10	N	13.29	8.18	3.91	3.43	3	39	.38	9	3	0	533.2526	NEUTRAL	C30H35N3O6	COc1ccc(cc1NC(=O)[C@@H](N)C(C)C)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1523139	CHEMBL2333499		0	562.66	2.7	138.37	8	3	1	13	N	10.91		3.13	3.13	3	41	.21	10	5	0	562.2791	NEUTRAL	C31H38N4O6	COc1ccc(cc1NC(=O)[C@@H](N)CCCCN)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1523140	CHEMBL2333500		0	547.64	4.07	112.35	7	2	1	11	N	7.65		2.15	1.91	3	40	.35	9	3	0	547.2682	NEUTRAL	C31H37N3O6	CC[C@H](C)[C@H](N)C(=O)Nc1cc(ccc1OC)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4
1523172	CHEMBL2333532		0	308.4	1.5	66.07	3	0	0	3	N	-1.27		-1.25	-3.43	1	21	.8	5	0	0	308.1195	ACID	C15H20N2O3S	CC1CCCCN1S(=O)(=O)c2ccc(cc2)N3CCC3=O
1527019	CHEMBL2337340		0	681.69	3.62	219.01	11	3	2	8	N	11.38	1.78	5.45	5.45	3	48	.1	12	3	1	681.0876	NEUTRAL	C34H23N3O9S2	OC(=O)C1=C(CSc2ccc(NC(=O)C3=Cc4ccccc4OC3=O)cc2)CS[C@@H]5[C@H](NC(=O)C6=Cc7ccccc7OC6=O)C(=O)N15
1530063	CHEMBL2348227		0	1049.52																		1048.3945		C50H61ClN8O15	ON(CCCCCNC(=O)CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C(=O)CCC(=O)N[C@H](C(=O)N[C@H]3[C@H]4CCC(=C(N4C3=O)C(=O)O)Cl)c5ccccc5
1533724	CHEMBL2356535		0	390.45	2.06	110.24	6	1	0	8	N		5.16	4.11	4.11	1	27	.54	7	1	0	390.1249	NEUTRAL	C19H22N2O5S	CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
1533995	CHEMBL2356806		0	278.3	-.38	62.99	3	0	0	4	N			3.95	3.95	1	20	.71	6	0	0	278.1267	NEUTRAL	C14H18N2O4	O=C(CCN1C(CC1=O)c2occc2)N3CCOCC3
1539115	CHEMBL2361926		0	479.49	-1.09	244.35	12	3	1	7	N	12.47	1.79	4.92	4.92	2	32	.24	14	4	1	479.0794	NEUTRAL	C16H17N9O5S2	CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cn3nnc(C)n3)/c4csc(N)n4
1539255	CHEMBL2362066		0	438.5	3.5	110.24	6	1	0	8	N			.98	.98	2	31	.5	7	1	0	438.1249	NEUTRAL	C23H22N2O5S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)OCc3ccccc3)C2=O)C(=O)OCc4ccccc4
1543442	CHEMBL2368991		0	386.42	-4.06	164.69	9	3	0	7	N	13.73	8.66	.15	-1.13	0	26	.29	9	4	0	386.1148	BASE	C16H22N2O7S	COC(=O)[C@H]1O[C@H](CN)[C@H]1SC2=C(N3[C@H]([C@H]2C)[C@@H]([C@@H](C)O)C3=O)C(=O)O
1546320	CHEMBL2371869		0	447.48	.69	131.1	7	2	0	13	N			4.11	4.11	1	32	.34	10	2	0	447.2006	NEUTRAL	C22H29N3O7	CCC[C@H](N1C(CC1=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)C(=O)NCC(=O)OC
1546321	CHEMBL2371870		0	318.37	1.36	75.71	4	1	0	8	N		6.69	4.93	4.86	1	23	.58	6	1	0	318.158	NEUTRAL	C17H22N2O4	CCC[C@H](N1[C@@H](CC1=O)c2ccccc2)C(=O)NCC(=O)OC
1546322	CHEMBL2371871		0	290.31	.46	75.71	4	1	0	6	N	11.72		7.33	7.33	1	21	.61	6	1	0	290.1267	NEUTRAL	C15H18N2O4	COC(=O)CNC(=O)[C@@H](N1C[C@H](C)C1=O)c2ccccc2
1546323	CHEMBL2371872		0	495.52	1.26	131.1	7	2	0	13	N	3.51	10.43	1.04	-1.47	2	36	.32	10	2	0	495.2006	ZWITTERION	C26H29N3O7	COC(=O)CNC(=O)[C@H](Cc1ccccc1)N2[C@@H](CC2=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OC
1546324	CHEMBL2371873		0	276.29	0	75.71	4	1	0	6	N	2.21	9.2	.42	-2.67	1	20	.59	6	1	0	276.111	ZWITTERION	C14H16N2O4	COC(=O)CNC(=O)[C@@H](N1CCC1=O)c2ccccc2
1547654	CHEMBL2373203		0	399.42	-4.84	175.77	9	3	0	7	N	7.52		5.32	5.06	0	27	.28	10	4	0	399.11	NEUTRAL	C16H21N3O7S	C[C@@H](O)[C@@H]1[C@H]2SC(=C(N2C1=O)C(=O)O)CN3C[C@@H](C[C@H]3C(=O)N)OC(=O)C
1547923	CHEMBL2373472		0	476.63	4.76	110.24	6	1	0	14	N			2.62	2.62	1	33	.24	7	1	0	476.2345	NEUTRAL	C25H36N2O5S	CCCCCCCCCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)COc3ccccc3)C2=O
1548166	CHEMBL2373715		0	454.54	3.22	110.24	6	1	0	8	N	3.36	10.42	2.5	-.01	2	32	.48	7	1	0	454.1562	ZWITTERION	C24H26N2O5S	CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)OCc4ccccc4
1548169	CHEMBL2373718		0	460.59	3.82	110.24	6	1	0	8	N	3.24		-.63	-6.38	1	32	.47	7	1	0	460.2032	ACID	C24H32N2O5S	CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)OCC4CCCCC4
1548171	CHEMBL2373720		0	378.44	1.63	110.24	6	1	0	6	N	8.87		3.02	3.01	1	26	.6	7	1	0	378.1249	NEUTRAL	C18H22N2O5S	COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)C(C)Oc3ccccc3)C2=O
1548474	CHEMBL2374023		0	350.39	-2.25	127.67	6	1	0	4	N			3.34	3.34	1	24	.48	8	1	0	350.1049	NEUTRAL	C15H18N4O4S	C[C@@H](O)[C@@H]1[C@H]2[C@H](C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4cncn4C3
1548565	CHEMBL2374114		0	412.44	1.53	105.17	6	2	0	8	N	13.22	10.11	4.02	1.46	2	30	.5	8	2	0	412.1634	BASE	C22H24N2O6	COC(=O)[C@H](N1[C@H]([C@@H](C)O)[C@H](NC(=O)c2ccccc2)C1=O)c3ccc(OC)cc3
1548926	CHEMBL2374475		0	491.56	2.92	123.13	7	1	0	8	N	10.52		3.3	3.3	3	35	.38	8	1	0	491.1515	NEUTRAL	C26H25N3O5S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc4cccc5cccnc45
1548934	CHEMBL2374483		0	532.59	4.71	76.14	5	0	1	10	N	4.49		.2	-2.68	4	40	.22	7	0	0	532.1998	ACID	C33H28N2O5	O=C1[C@@H](CN1[C@H](COCc2ccccc2)c3ccc(OCc4ccccc4)cc3)N5C(=O)c6ccccc6C5=O
1549155	CHEMBL2374704		0	331.39	.54	117.8	4	2	0	4	N			3.66	3.66	1	23	.78	6	3	0	331.0991		C16H17N3O3S	CC1=C(N2[C@@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)N
1549335	CHEMBL2374884		0	317.77	3.22	38.77	3	0	0	4	N	2.98		7.77	3.02	2	22	.64	4	0	0	317.0819	ACID	C17H16ClNO3	COc1ccc(cc1)[C@H]2[C@@H](Cl)C(=O)N2c3ccc(OC)cc3
1549370	CHEMBL2374919		0	306.36	1.82	67.87	4	1	0	6	N			2.51	2.51	1	22	.81	6	1	0	306.158	NEUTRAL	C16H22N2O4	CO[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2
1549593	CHEMBL2375142	Cefsumide	0	440.49	-3.34	192.58	8	4	0	6	N		5.04	2.37	2.37	1	29	.33	10	5	0	440.0824	NEUTRAL	C17H20N4O6S2	CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3cccc(NS(=O)(=O)C)c3)C2=O)C(=O)O
1557349	CHEMBL2375521		0	523.97	4.41	88.4	5	0	1	7	N	8.94	2.45	2.51	2.5	4	38	.26	8	0	0	523.1411	NEUTRAL	C29H22ClN5O3	Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)C(=O)C(=O)c2c1
1557350	CHEMBL2375522		0	493.49	3.94	88.4	5	0	0	6	N	11.59	5.01	7.07	7.07	4	37	.3	8	0	0	493.155	NEUTRAL	C28H20FN5O3	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557351	CHEMBL2375523		0	511.48	4.14	88.4	5	0	1	6	N	13.07		5.51	5.51	4	38	.29	8	0	0	511.1456	NEUTRAL	C28H19F2N5O3	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(F)ccc56)nn4
1557352	CHEMBL2375524		0	527.93	4.6	88.4	5	0	1	6	N	13.07		7.96	7.96	4	38	.27	8	0	0	527.116	NEUTRAL	C28H19ClFN5O3	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4
1557353	CHEMBL2375525		0	572.38	4.69	88.4	5	0	1	6	N			4.98	4.98	4	38	.25	8	0	0	571.0655	NEUTRAL	C28H19BrFN5O3	Fc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Br)ccc56)nn4
1557354	CHEMBL2375526		0	475.5	3.73	88.4	5	0	0	6	N	11.96		1.34	1.34	4	36	.31	8	0	0	475.1644	NEUTRAL	C28H21N5O3	O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1c3ccccc3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557355	CHEMBL2375527		0	493.49	3.94	88.4	5	0	0	6	N	8.78		2.84	2.82	4	37	.3	8	0	0	493.155	NEUTRAL	C28H20FN5O3	Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1
1557356	CHEMBL2375528		0	509.94	4.4	88.4	5	0	1	6	N	8.71	9.28	3.81	2	4	37	.28	8	0	0	509.1255	BASE	C28H20ClN5O3	Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1
1557357	CHEMBL2375529		0	554.39	4.48	88.4	5	0	1	6	N	8.78		2.26	2.24	4	37	.26	8	0	0	553.075	NEUTRAL	C28H20BrN5O3	Brc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1
1557358	CHEMBL2375530		0	489.52	4.22	88.4	5	0	0	6	N	12.77	5.71	-1.77	-1.78	4	37	.3	8	0	0	489.1801	NEUTRAL	C29H23N5O3	Cc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C4=O)c6ccccc6)C(=O)C(=O)c2c1
1557359	CHEMBL2375531		0	509.94	4.4	88.4	5	0	1	6	N	13.6		1.65	1.65	4	37	.28	8	0	0	509.1255	NEUTRAL	C28H20ClN5O3	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557360	CHEMBL2375532		0	544.39	5.06	88.4	5	0	2	6	N	12.31	8.97	1.79	.2	4	38	.25	8	0	1	543.0865	BASE	C28H19Cl2N5O3	Clc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4
1557361	CHEMBL2375533		0	489.52	4.22	88.4	5	0	0	6	N	11.57	5.01	6.1	6.1	4	37	.3	8	0	0	489.1801	NEUTRAL	C29H23N5O3	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557362	CHEMBL2375534		0	507.52	4.43	88.4	5	0	1	6	N	11.59	5.01	7.07	7.07	4	38	.29	8	0	0	507.1707	NEUTRAL	C29H22FN5O3	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(F)ccc56)nn4
1557363	CHEMBL2375535		0	523.97	4.88	88.4	5	0	1	6	N			6.87	6.87	4	38	.27	8	0	0	523.1411	NEUTRAL	C29H22ClN5O3	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@@H](C2=O)n4cc(CN5C(=O)C(=O)c6cc(Cl)ccc56)nn4
1557364	CHEMBL2375536		0	481.55	4.02	88.4	5	0	0	6	N	10.73	8.2	1.95	1.12	3	36	.39	8	0	0	481.2114	NEUTRAL	C28H27N5O3	O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1C3CCCCC3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557365	CHEMBL2375537		0	499.54	4.22	88.4	5	0	0	6	N			6.64	6.64	3	37	.37	8	0	0	499.202	NEUTRAL	C28H26FN5O3	Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1
1557366	CHEMBL2375538		0	515.99	4.68	88.4	5	0	1	6	N	8.71	9.44	4.32	2.36	3	37	.35	8	0	0	515.1724	BASE	C28H26ClN5O3	Clc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1
1557367	CHEMBL2375539		0	560.44	4.76	88.4	5	0	1	6	N		5.57	1.05	1.05	3	37	.32	8	0	0	559.1219	NEUTRAL	C28H26BrN5O3	Brc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1
1557368	CHEMBL2375540		0	495.57	4.5	88.4	5	0	0	6	N	9.47		3.82	3.82	3	37	.37	8	0	0	495.227	NEUTRAL	C29H29N5O3	Cc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(C6CCCCC6)C4=O)C(=O)C(=O)c2c1
1557434	CHEMBL2375605		0	489.52	3.74	88.4	5	0	0	7	N	9.83	13.39	.04	-3.24	4	37	.29	8	0	0	489.1801	BASE	C29H23N5O3	O=C1[C@H]([C@@H](\C=C\c2ccccc2)N1Cc3ccccc3)n4cc(CN5C(=O)C(=O)c6ccccc56)nn4
1557435	CHEMBL2375606		0	507.52	3.95	88.4	5	0	1	7	N			5.6	5.6	4	38	.28	8	0	0	507.1707	NEUTRAL	C29H22FN5O3	Fc1ccc2N(Cc3cn(nn3)[C@H]4[C@@H](\C=C\c5ccccc5)N(Cc6ccccc6)C4=O)C(=O)C(=O)c2c1
1617771	CHEMBL3114799		0	349.4	.3	127.03	5	2	0	5	N	5.11	.99	6.34	4.52	1	24	.74	7	3	0	349.1096	ACID	C16H19N3O4S	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)N
1625118	CHEMBL3133028		0	556.68	2.75	160.81	8	2	1	12	N		5.52	1.76	1.76	2	39	.3	11	2	1	556.2468	NEUTRAL	C27H36N6O5S	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c2cn(C[C@@H]3N4[C@@H](CC4=O)SC3(C)C)nn2
1626993	CHEMBL3137659		0	499.42	4.16	81.85	6	0	0	7	N	11.28		1.68	1.67	4	36	.28	8	0	0	499.1268	NEUTRAL	C24H17F4N5O3	FC(F)Oc1ccc(cc1)c2nnc3cncc(O[C@@H]4[C@@H](N(C5CC5)C4=O)c6ccc(F)c(F)c6)n23
1626995	CHEMBL3137661		0	499.42	4.16	81.85	6	0	0	7	N	1.91	9.01	2.4	1.36	4	36	.28	8	0	0	499.1268	ZWITTERION	C24H17F4N5O3	FC(F)Oc1ccc(cc1)c2nnc3cnc(O[C@H]4[C@H](N(C5CC5)C4=O)c6ccc(F)c(F)c6)cn23
1627007	CHEMBL3137674		0																					C33H38N10O13S3	CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O.CC6(C)[C@@H](N7[C@@H](CC7=O)S6(=O)=O)C(=O)O
1627008	CHEMBL3137675		0	695.83	2.2	275.83	15	2	2	16	N		8.43	6.19	5.08	2	46	.11	16	3	1	695.1978	NEUTRAL	C27H37N9O7S3	CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@@H]4[C@H](NC(=O)Cc5csc(N)n5)C(=O)N24
1627009	CHEMBL3137676		0	593.64	.5	259.64	14	2	2	12	N		8.43	1.49	.38	2	40	.11	16	3	1	593.1475	NEUTRAL	C22H27N9O7S2	CO\N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)Cn3nnc(C)n3)\c4csc(N)n4
1627019	CHEMBL3137686		0																					C25H32N4O7S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C.OC(=O)CCNC(=O)c4ccccc4
1627025	CHEMBL3137692		0	360.34	-1	170.76	9	2	0	9	N	11.97	.41	-1.81	-1.81	0	24	.3	10	3	0	360.0627	NEUTRAL	C13H16N2O8S	C[C@H](O)[C@H]1C2SC(=C(N2C1=O)C(=O)OCOC(=O)C)COC(=O)N
1627029	CHEMBL3137696		0																					C23H25N3O11S2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O.OC\C=C\4/O[C@@H]5CC(=O)N5[C@H]4C(=O)O
1632652	CHEMBL3143361		0	333.36	-.13	126.43	7	1	0	5	N	2.31	8.09	1.83	-.87	0	22	.55	8	1	0	333.0882	ACID	C13H19NO7S	CC(C)(C)OC(=O)C[C@@]1(C)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O
1632653	CHEMBL3143362		0	249.24	-1.56	120.36	6	2	0	2	N	10.3	4.64	5.56	5.56	0	16	.57	7	2	0	249.0307	NEUTRAL	C8H11NO6S	C[C@]1(CO)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O
1632656	CHEMBL3143365		0	312.14	-.21	100.13	5	1	0	2	N	10.43	1.95	3.56	3.56	0	16	.56	6	1	0	310.9463	NEUTRAL	C8H10BrNO5S	C[C@]1(CBr)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O
1632659	CHEMBL3143368		0	267.69	-.36	100.13	5	1	0	2	N		.69	8.72	8.72	0	16	.54	6	1	0	266.9968	NEUTRAL	C8H10ClNO5S	C[C@]1(CCl)[C@@H](N2C(CC2=O)S1(=O)=O)C(=O)O
1632660	CHEMBL3143369		0	353.35	.51	126.43	7	1	0	5	N	11.7		4.95	4.95	1	24	.46	8	1	0	353.0569	NEUTRAL	C15H15NO7S	C[C@]1(CC(=O)Oc2ccccc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O
1632661	CHEMBL3143370		0	383.37	.5	135.66	8	1	0	6	N	10.78		3.92	3.92	1	26	.43	9	1	0	383.0675	NEUTRAL	C16H17NO8S	COc1ccc(OC(=O)C[C@@]2(C)[C@@H](N3C(CC3=O)S2(=O)=O)C(=O)O)cc1
1632662	CHEMBL3143371		0	371.34	.72	126.43	7	1	0	5	N	10.78		4.33	4.33	1	25	.46	8	1	0	371.0475	NEUTRAL	C15H14FNO7S	C[C@]1(CC(=O)Oc2ccc(F)cc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O
1632674	CHEMBL3143383		0	368.36	-.23	152.44	8	2	0	5	N	.61	2.42	-2.21	-6.29	1	25	.31	9	3	0	368.0678	ACID	C15H16N2O7S	C[C@]1(CC(=O)Oc2ccc(N)cc2)[C@@H](N3C(CC3=O)S1(=O)=O)C(=O)O
1632785	CHEMBL3143494		0	387.4	-.48	132.5	8	0	0	7	N			4.41	4.41	0	26	.33	9	0	0	387.0988	NEUTRAL	C16H21NO8S	CC(=O)OCC1=C(N2C([C@H](C(=O)C)C2=O)S(=O)(=O)C1)C(=O)OC(C)(C)C
1671155	CHEMBL3181864		0	522.56	-2.29	251.31	12	5	2	9	N			.82	.82	1	35	.13	14	6	2	522.1104		C19H22N8O6S2	CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=N)N3CCO)c4csc(N)n4
1671220	CHEMBL3181929		0	350.39	-2.21	127.67	6	1	0	4	N		8.26	4.32	3.41	1	24	.48	8	1	0	350.1049	NEUTRAL	C15H18N4O4S	CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)[O-])SC3C[n+]4ccnn4C3
1671582	CHEMBL3182291		0	347.38	.92	115.43	7	0	0	6	N		2.15	4.47	4.47	0	23	.4	8	0	0	347.1039	NEUTRAL	C14H21NO7S	CC(C)(C)C(=O)OCOC(=O)C1N2C(CC2=O)S(=O)(=O)C1(C)C
1671634	CHEMBL3182343		0	463.55	1.78	153.33	8	2	0	9	N			2.5	2.5	1	32	.32	9	3	0	463.1777	NEUTRAL	C22H29N3O6S	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O
1671702	CHEMBL3182411		0	620.72	1.93	257.17	12	2	2	12	N	7.49		4.51	4.25	2	41	.11	13	3	1	620.1182	NEUTRAL	C25H28N6O7S3	CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C=Cc3scnc3C)c4csc(N)n4
1672035	CHEMBL3182744		0	214.24	-3.03	108.93	5	2	0	1	N			2.35	2.35	0	14	.45	5	3	0	214.0412		C8H10N2O3S	CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O
1672322	CHEMBL3183031		0	233.24	-.67	100.13	5	1	0	1	N		9.27	-2.19	-5.65	0	15	.61	6	1	0	233.0358	BASE	C8H11NO5S	CC1(C)C(N2C(CC2=O)[S+]1(=O)[O-])C(=O)O
1672772	CHEMBL3183481		0	434.87	.83	140.87	6	1	0	4	N	4.64		3.45	.59	2	29	.71	8	1	0	434.0577	ACID	C19H17ClN3O5S	Cc1onc(c2ccccc2Cl)c1C(=O)NC3C4SC(C)(C)C(N4C3=O)C(=O)[O-]
1673497	CHEMBL3184206		0	237.3	2.59	20.31	1	0	0	3	Y	8.82	.82	4.2	4.19	2	18	.75	2	0	0	237.1154	NEUTRAL	C16H15NO	O=C1C(CN1Cc2ccccc2)c3ccccc3
1675087	CHEMBL3185796		0	435.43	-1.04	238.19	11	4	1	7	N			2.1	2.1	1	28	.17	13	5	1	435.0519		C13H17N5O8S2	CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1[S+](=O)(O)[O-]
1675778	CHEMBL3186487		0	523.56	.71	256.25	11	3	2	9	N		7.28	-.21	-.4	2	34	.23	12	4	1	523.029	NEUTRAL	C19H17N5O7S3	CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)c4csc(N)n4
1675808	CHEMBL3186517		0	395.41	-.17	211.75	9	4	0	5	N	10.49	3.56	2.34	2.33	1	26	.23	10	5	0	395.0358	NEUTRAL	C14H13N5O5S2	Nc1nc(cs1)\C(=N/O)\C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C
1675829	CHEMBL3186538	CGP-9000 | Cefroxadine	0	365.4	-3.04	147.26	7	3	0	5	N	9.23		5.55	5.54	0	25	.35	8	4	0	365.1045	NEUTRAL	C16H19N3O5S	COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O
1675971	CHEMBL3186680		0	395.41	-.17	211.75	9	4	0	5	N	11.11	7.2	2.59	2.38	1	26	.23	10	5	0	395.0358	NEUTRAL	C14H13N5O5S2	Nc1nc(cs1)C(=NO)C(=O)NC2C3SCC(=C(N3C2=O)C(=O)O)C=C
1677038	CHEMBL3187747		0	497.63	1.78	159.34	10	1	0	10	N		8.83	2.19	.92	0	33	.27	9	1	0	497.1654	BASE	C22H31N3O6S2	CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)SC3CN(C3)C4=NCCS4
1677308	CHEMBL3188017		0	420.5	-5.34	195.74	8	5	0	7	N	11.29	.79	4.09	4.09	0	27	.25	10	6	1	420.1137	NEUTRAL	C15H24N4O6S2	CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SC3CNC(CN[S+](=O)(N)[O-])C3
1678029	CHEMBL3188738		0	313.37	-1.17	139.02	6	4	0	7	N			3.82	3.82	0	21	.2	7	4	0	313.1096	NEUTRAL	C13H19N3O4S	CC(O)C1C2C(C)C(=C(N2C1=O)C(=O)O)SCCNC=N
1678224	CHEMBL3188933		0	233.24	-.67	100.13	5	1	0	1	N			1.8	1.8	0	15	.61	6	1	0	233.0358	NEUTRAL	C8H11NO5S	CC1(C)[C@@H](N2[C@@H](CC2=O)[S+]1(=O)[O-])C(=O)O
1704261	CHEMBL3215484		0	733.71	.96	219.06	13	8	3	12	N		.45	2.23	2.23	3	52	.12	14	8	2	733.2546	NEUTRAL	C36H41F2NO13	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CCC(O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
1704262	CHEMBL3215485		0	585.59	3.11	128.92	8	4	1	10	N		.42	3.22	3.22	3	42	.27	9	4	0	585.2174	NEUTRAL	C31H33F2NO8	CO[C@H]1O[C@@H](COc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@@H](O)[C@H](O)[C@@H]1O
1704263	CHEMBL3215486		0	747.73	.79	219.06	13	8	3	13	N		.45	2.72	2.72	3	53	.11	14	8	2	747.2702	NEUTRAL	C37H43F2NO13	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](COc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
1704264	CHEMBL3215487		0	811.8	.36	261.58	15	8	3	14	N			3.37	3.37	3	56	.08	16	8	2	811.2321	NEUTRAL	C37H43F2NO15S	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](CS(=O)(=O)Oc3ccc(cc3)[C@@H]4[C@@H](CC[C@H](O)c5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
1704265	CHEMBL3215488		0	795.8	1.46	241.35	14	7	3	14	N			2.58	2.58	3	55	.09	15	7	2	795.2372	NEUTRAL	C37H43F2NO14S	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CS(=O)(=O)Oc3ccc(cc3)[C@@H]4[C@@H](CCCc5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)O[C@@H]2CO)[C@H](O)[C@H](O)[C@@H]1O
1704266	CHEMBL3215489		0	585.55	2.83	156.99	9	5	1	9	N			2.5	2.5	3	42	.24	10	5	0	585.181	NEUTRAL	C30H29F2NO9	OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)C(=O)O)cc3)c5ccc(F)cc5
1704267	CHEMBL3215490		0	571.57	2.7	139.92	8	5	1	9	N			2.41	2.41	3	41	.25	9	5	0	571.2018	NEUTRAL	C30H31F2NO8	OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c5ccc(F)cc5)[C@H](O)[C@H](O)[C@@H]1O
1704268	CHEMBL3215491		0	717.71	2.06	198.83	12	7	3	12	N		9.07	6.98	5.71	3	51	.14	13	7	2	717.2597	BASE	C36H41F2NO12	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4[C@@H](CCCc5ccc(F)cc5)C(=O)N4c6ccc(F)cc6)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O
1724304	CHEMBL3217929		0	711.64	-3.92	375.39	17	7	3	11	N	3.4	10.44	-2.78	-5.34	1	48	.07	23	9	2	711.1126	ZWITTERION	C23H25N11O12S2	C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(CC(=O)N)C3=O)C4=CC(=O)C(=CN4)O
1724305	CHEMBL3217930		0	668.62	-2.77	332.3	16	6	3	9	N		4.43	4.38	4.38	1	45	.09	21	7	2	668.1067	NEUTRAL	C22H24N10O11S2	C[C@H]1[C@H](NC(=O)\C(=N/OC(C)(C)C(=O)O)\c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N3N=C(N(C)C3=O)C4=CC(=O)C(=CN4)O
1725783	CHEMBL3219394		0	385.29	5.25	36.1	1	1	1	4	N	9.62	1.65	.75	.75	3	26	.61	3	1	1	384.0796	NEUTRAL	C21H18Cl2N2O	Clc1ccc(cc1)C2C(N(CC3CC3)C2=O)c4cc5ccc(Cl)cc5[nH]4
1725850	CHEMBL3219460		0	481.54	3.33	89.94	5	2	0	8	N	8.12	1.41	3.94	3.81	3	36	.38	7	2	0	481.2002	NEUTRAL	C29H27N3O4	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5ccccc45)C2=O
1725851	CHEMBL3219461		0	501.96	3.51	89.94	5	2	1	8	N	10.6	3.45	3.04	3.04	3	36	.36	7	2	0	501.1455	NEUTRAL	C28H24ClN3O4	OCC(CN1C(=O)C(=O)c2ccccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5
1725852	CHEMBL3219462		0	473.56	3.13	89.94	5	2	0	8	N		2.92	2.33	2.33	2	35	.45	7	2	0	473.2315	NEUTRAL	C28H31N3O4	OCC(CN1C(=O)C(=O)c2ccccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O
1725853	CHEMBL3219463		0	495.57	3.82	89.94	5	2	0	8	N	4.7	.73	4.1	1.44	3	37	.37	7	2	0	495.2158	ACID	C30H29N3O4	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(C)ccc45)C2=O
1725854	CHEMBL3219464		0	515.99	4	89.94	5	2	1	8	N	10.01	6.96	2.64	2.51	3	37	.35	7	2	0	515.1612	NEUTRAL	C29H26ClN3O4	Cc1ccc2N(CC(CO)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5)C(=O)C(=O)c2c1
1725855	CHEMBL3219465		0	487.59	3.61	89.94	5	2	0	8	N	9.96	8.41	3.45	2.82	2	36	.44	7	2	0	487.2471	NEUTRAL	C29H33N3O4	Cc1ccc2N(CC(CO)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O)C(=O)C(=O)c2c1
1725856	CHEMBL3219466		0	515.99	4	89.94	5	2	1	8	N	8.99		2.19	2.17	3	37	.35	7	2	0	515.1612	NEUTRAL	C29H26ClN3O4	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(Cl)ccc45)C2=O
1725857	CHEMBL3219467		0	536.41	4.17	89.94	5	2	1	8	N	8.94		2.84	2.83	3	37	.33	7	2	0	535.1066	NEUTRAL	C28H23Cl2N3O4	OCC(CN1C(=O)C(=O)c2cc(Cl)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5
1725858	CHEMBL3219468		0	508.01	3.79	89.94	5	2	1	8	N	13.8	7.56	8.58	8.39	2	36	.42	7	2	0	507.1925	NEUTRAL	C28H30ClN3O4	OCC(CN1C(=O)C(=O)c2cc(Cl)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O
1725859	CHEMBL3219469		0	499.53	3.54	89.94	5	2	0	8	N	11.13	4.69	5.32	5.32	3	37	.37	7	2	0	499.1907	NEUTRAL	C29H26FN3O4	Cc1ccc(cc1)N2[C@H](\C=C\c3ccccc3)[C@H](NC(CO)CN4C(=O)C(=O)c5cc(F)ccc45)C2=O
1725860	CHEMBL3219470		0	519.95	3.71	89.94	5	2	1	8	N		7.62	4.18	3.93	3	37	.35	7	2	0	519.1361	NEUTRAL	C28H23ClFN3O4	OCC(CN1C(=O)C(=O)c2cc(F)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C3=O)c5ccc(Cl)cc5
1725861	CHEMBL3219471		0	491.55	3.33	89.94	5	2	0	8	N	7.14		4.24	3.79	2	36	.44	7	2	0	491.222	NEUTRAL	C28H30FN3O4	OCC(CN1C(=O)C(=O)c2cc(F)ccc12)N[C@H]3[C@@H](\C=C\c4ccccc4)N(C5CCCCC5)C3=O
1725882	CHEMBL3219492		0	711.71	2.15	200.63	12	2	2	12	N	10.03	1.94	2.62	2.62	2	50	.24	15	2	1	711.201	NEUTRAL	C33H34FN5O10S	CC(=O)OC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCC4=C(N5[C@H](SC4)[C@H](NC(=O)Cc6ccccc6)C5=O)C(=O)O)c(F)c2
1725883	CHEMBL3219493		0	710.73	1.5	203.43	11	3	2	11	N	12.83	6.7	-2.04	-2.12	2	50	.29	15	3	1	710.217	NEUTRAL	C33H35FN6O9S	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)C(=O)OCC4=C(N5[C@H](SC4)[C@H](NC(=O)Cc6ccccc6)C5=O)C(=O)O)c(F)c2
1727022	CHEMBL3220620		0	323.39	3.47	38.76	3	0	0	5	N	4.48	.88	2.8	.82	2	24	.79	4	0	0	323.1521	ACID	C20H21NO3	COc1ccc(cc1)N2[C@@H]([C@@H](C3CC3)C2=O)c4ccccc4OC
1727023	CHEMBL3220621		0	325.4	4.04	38.76	3	0	0	6	N	3.89	18.57	-.01	-3.36	2	24	.75	4	0	0	325.1678	ZWITTERION	C20H23NO3	CCC[C@@H]1[C@H](N(C1=O)c2ccc(OC)cc2)c3ccccc3OC
1727757	CHEMBL3221348		0	250.29	.75	66.48	3	1	0	7	N	9.78		5.36	5.36	0	18	.54	5	1	0	250.1317	NEUTRAL	C13H18N2O3	C=CCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O
1727758	CHEMBL3221349		0	264.32	1.21	66.48	3	1	0	8	N	12.36	8.35	8.31	7.4	0	19	.41	5	1	0	264.1474	NEUTRAL	C14H20N2O3	C=CCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O
1727759	CHEMBL3221350		0	278.35	1.67	66.48	3	1	0	9	N	12.18	7.28	6.58	6.28	0	20	.4	5	1	0	278.163	NEUTRAL	C15H22N2O3	C=CCCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O
1727760	CHEMBL3221351		0	264.32	1.21	66.48	3	1	0	8	N	12.48	8.39	6.99	6.01	0	19	.41	5	1	0	264.1474	NEUTRAL	C14H20N2O3	C=CCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O
1727761	CHEMBL3221352		0	278.35	1.67	66.48	3	1	0	9	N	8.91		4.03	4.02	0	20	.4	5	1	0	278.163	NEUTRAL	C15H22N2O3	C=CCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O
1727762	CHEMBL3221353		0	292.37	2.12	66.48	3	1	0	10	N	6.79	2.12	3.6	2.91	0	21	.38	5	1	0	292.1787	NEUTRAL	C16H24N2O3	C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O
1727763	CHEMBL3221354		0	278.35	1.67	66.48	3	1	0	9	N	12.78		-.78	-.78	0	20	.4	5	1	0	278.163	NEUTRAL	C15H22N2O3	C=CCCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O
1727764	CHEMBL3221355		0	292.37	2.12	66.48	3	1	0	10	N	13.87	10.18	5.61	3.01	0	21	.38	5	1	0	292.1787	BASE	C16H24N2O3	C=CCCCCC(=O)N1C[C@H](NC(=O)CCCC=C)C1=O
1727765	CHEMBL3221356		0	306.4	2.58	66.48	3	1	0	11	N	1.58	10.6	-4.05	-7.43	0	22	.36	5	1	0	306.1943	ZWITTERION	C17H26N2O3	C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCCC=C)C1=O
1727766	CHEMBL3221357		0	280.36	2.06	66.48	3	1	0	9	N	1.58	10.6	-4.34	-8.28	0	20	.4	5	1	0	280.1787	ZWITTERION	C15H24N2O3	CCCCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O
1727767	CHEMBL3221358		0	532.67	3.17	132.95	6	2	1	18	N	9.9		2.58	2.58	0	38	.16	10	2	0	532.3261	NEUTRAL	C28H44N4O6	CCCCCCC(=O)N[C@H]1CN(C(=O)CC\C=C\CCC(=O)N2C[C@H](NC(=O)CCCCCC)C2=O)C1=O
1727768	CHEMBL3221359		0	534.69	3.61	132.96	6	2	1	19	N	13.12		6.45	6.45	0	38	.19	10	2	0	534.3417	NEUTRAL	C28H46N4O6	CCCCCCC(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2C[C@H](NC(=O)CCCCCC)C2=O)C1=O
1727769	CHEMBL3221360		0	280.36	2.06	66.48	3	1	0	9	N	13.12		6.26	6.26	0	20	.4	5	1	0	280.1787	NEUTRAL	C15H24N2O3	CCCCC(=O)N1C[C@H](NC(=O)CCCCC=C)C1=O
1727770	CHEMBL3221361		0	532.67	3.17	132.96	6	2	1	18	N		1.87	3.75	3.75	0	38	.16	10	2	0	532.3261	NEUTRAL	C28H44N4O6	CCCCC(=O)N1C[C@H](NC(=O)CCCC\C=C\CCCCC(=O)N[C@H]2CN(C(=O)CCCC)C2=O)C1=O
1727771	CHEMBL3221362		0	534.69	3.61	132.96	6	2	1	19	N		13.93	5.36	3.39	0	38	.19	10	2	0	534.3417	BASE	C28H46N4O6	CCCCC(=O)N1C[C@H](NC(=O)CCCCCCCCCCC(=O)N[C@H]2CN(C(=O)CCCC)C2=O)C1=O
1729900	CHEMBL3228060		0	380.37	-.34	150.47	7	2	0	7	N	10.57		1.57	1.57	1	26	.49	9	2	0	380.0678	NEUTRAL	C16H16N2O7S	CC(=O)OCC1=C(N2[C@H](OC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1729902	CHEMBL3229267		0	446.44	-.74	185.06	10	3	0	7	N		9.78	.77	-1.53	2	31	.36	12	3	1	446.1009	BASE	C18H18N6O6S	Cn1nnnc1SCC2=C(N3[C@H](OC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O
1730694	CHEMBL3230052		0	362.36	.83	138.31	7	2	0	5	N	6.17	6.61	3.62	2.48	1	25	.74	8	2	0	362.0573	ACID	C16H14N2O6S	CC1=C(N2[C@H](SC1=O)[C@H](NC(=O)COc3ccccc3)C2=O)C(=O)O
1730814	CHEMBL3230170		0	410.42	.27	183.61	8	2	0	7	N	10.43	2.86	-2.33	-2.33	1	27	.47	9	2	0	410.0242	NEUTRAL	C16H14N2O7S2	CC(=O)OCC1=C(N2[C@H](SC1=O)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1730816	CHEMBL3230172		0	352.39	.98	157.31	6	2	0	4	N	10.47	2.93	-1.06	-1.06	1	23	.77	7	2	0	352.0188	NEUTRAL	C14H12N2O5S2	CC1=C(N2[C@H](SC1=O)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1730845	CHEMBL3230201		0	313.37	-1.54	139.02	6	4	0	7	N	11.12		4.81	4.81	0	21	.19	7	4	0	313.1096	NEUTRAL	C13H19N3O4S	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=N)C
1739966	CHEMBL3247343		0	417.41	-2.05	204.61	10	2	0	8	N	7.4	7.2	3.5	2.34	0	27	.33	11	2	1	417.0301	NEUTRAL	C14H15N3O8S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CS(=O)(=O)CC#N)C2=O)C(=O)O
1739969	CHEMBL3247346		0	489.57	-.96	257.64	11	2	1	8	N	9.9		2.92	2.92	1	30	.33	11	2	1	488.9905	NEUTRAL	C15H15N5O6S4	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS(=O)(=O)CC#N)C3=O)C(=O)O)s1
1740303	CHEMBL3247676		0	338.4	1.12	140.24	5	2	0	4	N			2.86	2.86	1	22	.79	6	2	0	338.0395		C14H14N2O4S2	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1741147	CHEMBL3248512		0	403.45	.25	126.56	6	1	0	3	N	4.77		4.07	1.48	1	28	.72	8	1	0	403.1202	ACID	C19H21N3O5S	CC1(C)N=C(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4
1741148	CHEMBL3248513		0	405.47	-3.08	126.22	6	2	0	3	N	4.77		3.84	1.25	1	28	.51	8	2	0	405.1358	ACID	C19H23N3O5S	CC1(C)NC(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4
1741149	CHEMBL3248514		0	405.47	-3.08	126.22	6	2	0	3	N	4.77		3.84	1.25	1	28	.51	8	2	0	405.1358	ACID	C19H23N3O5S	CC1(C)NC(C(=O)N1[C@H]2[C@@H]3N([C@@H](C(=O)O)C(C)(C)[S+]3[O-])C2=O)c4ccccc4
1741327	CHEMBL3248690		0	379.39	-.43	143.24	7	2	0	7	N		9.22	7.13	4.79	1	26	.48	9	2	0	379.0838	BASE	C16H17N3O6S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3cccc3)C2=O)C(=O)O
1741328	CHEMBL3248691		0	435.48	-.23	185.83	9	2	0	7	N	4.28		4.44	1.41	2	29	.44	11	2	1	435.0783	ACID	C16H17N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4)C3=O)C(=O)O
1741329	CHEMBL3248692		0	451.54	.66	196.26	8	2	0	7	N	4.28		4.44	1.42	2	29	.45	9	2	0	451.0443	ACID	C17H17N5O4S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4)C3=O)C(=O)O)s1
1741330	CHEMBL3248693		0	407.4	-.38	160.31	8	2	0	8	N	3.56		4.44	.95	1	28	.34	10	2	0	407.0787	ACID	C17H17N3O7S	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3cccc3C=O)C2=O)C(=O)O
1741331	CHEMBL3248694		0	463.49	-.18	202.9	10	2	0	8	N	3.56		4.44	.95	2	31	.3	12	2	1	463.0733	ACID	C17H17N7O5S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4C=O)C3=O)C(=O)O
1741332	CHEMBL3248695		0	479.55	.71	213.33	9	2	0	8	N	4.28		4.44	1.41	2	31	.31	10	2	0	479.0392	ACID	C18H17N5O5S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cccc4C=O)C3=O)C(=O)O)s1
1741333	CHEMBL3248696		0	451.45	-.03	169.54	9	2	0	10	N	4.29		4.44	1.42	1	31	.28	11	2	1	451.1049	ACID	C19H21N3O8S	CCOC(=O)C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)n3cccc3
1741334	CHEMBL3248697		0	371.41	1.48	116.94	5	2	0	4	N	4.38		7.37	4.42	2	26	.79	7	2	0	371.094	ACID	C18H17N3O4S	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cn3ccc4ccccc34)C2=O)C(=O)O
1741335	CHEMBL3248698		0	485.54	.97	185.83	9	2	0	7	N	10.02	8.88	3.26	1.78	3	33	.36	11	2	1	485.094	BASE	C20H19N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4ccc5ccccc45)C3=O)C(=O)O
1741336	CHEMBL3248699		0	501.6	1.86	196.26	8	2	1	7	N	10.01	8.1	4.49	3.72	3	33	.36	9	2	0	501.0599	NEUTRAL	C21H19N5O4S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4ccc5ccccc45)C3=O)C(=O)O)s1
1741945	CHEMBL3249302		0	423.48	-.77	138.03	6	3	0	6	N	13.45		1.24	1.24	2	30	.52	7	4	0	423.1253	NEUTRAL	C22H21N3O4S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccccc4
1741946	CHEMBL3249303		0	491.48	.18	138.03	6	3	0	7	N	13.65		2.77	2.77	2	34	.47	7	4	0	491.1127	NEUTRAL	C23H20F3N3O4S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3C(F)(F)F)c4ccccc4
1741947	CHEMBL3249304		0	530.62	-1.65	183.79	8	3	1	8	N	13.49		3.51	3.51	2	36	.34	10	4	0	530.1294	NEUTRAL	C24H26N4O6S2	CN(C)S(=O)(=O)c1ccc(CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)cc1
1741948	CHEMBL3249305		0	467.49	-1.14	175.33	8	4	0	7	N	7.65		.53	.34	2	33	.37	9	5	0	467.1151	NEUTRAL	C23H21N3O6S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3C(=O)O)c4ccccc4
1741949	CHEMBL3249306		0	467.49	-1.14	175.33	8	4	0	7	N	8.63	9.51	1.37	-.62	2	33	.37	9	5	0	467.1151	BASE	C23H21N3O6S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccc(c3)C(=O)O)c4ccccc4
1741950	CHEMBL3249307		0	467.49	-1.14	175.33	8	4	0	7	N		8.27	1	-.09	2	33	.37	9	5	0	467.1151	NEUTRAL	C23H21N3O6S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccc(cc3)C(=O)O)c4ccccc4
1741951	CHEMBL3249308		0	431.51	-1.67	147.26	7	3	0	6	N		3.7	3.25	3.25	1	30	.46	8	4	0	431.1515	NEUTRAL	C21H25N3O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CC3CCCCO3)c4ccccc4
1741952	CHEMBL3249309		0	426.49	-1.6	142.96	6	3	0	6	N	12.76	1.37	0	0	2	30	.48	8	4	0	426.1362	NEUTRAL	C21H22N4O4S	Cn1cccc1CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O
1741953	CHEMBL3249310		0	424.47	-1.91	150.92	7	3	0	6	N		2.5	.43	.43	2	30	.46	8	4	0	424.1205	NEUTRAL	C21H20N4O4S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccn3)c4ccccc4
1741954	CHEMBL3249311		0	424.47	-1.92	150.92	7	3	0	6	N	13.9	9.53	1.87	-.31	2	30	.46	8	4	0	424.1205	BASE	C21H20N4O4S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4ccccc4
1741955	CHEMBL3249312		0	438.5	-1.43	150.92	7	3	0	6	N		1.03	-.02	-.02	2	31	.47	8	4	0	438.1362	NEUTRAL	C22H22N4O4S	Cc1ccncc1CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O
1741956	CHEMBL3249313		0	468.48	-2.29	188.22	9	4	0	7	N	13.89	9.55	2.57	.39	2	33	.32	10	5	0	468.1104	BASE	C22H20N4O6S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cncc(c3)C(=O)O)c4ccccc4
1741957	CHEMBL3249314		0	405.42	-2.85	164.33	8	3	0	7	N	13.8	9.45	1.23	-.88	1	28	.32	9	4	0	405.0995	BASE	C18H19N3O6S	COC(=O)CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
1741958	CHEMBL3249315		0	419.45	-2.65	164.33	8	3	0	8	N	13.8	9.53	1.64	-.53	1	29	.3	9	4	0	419.1151	BASE	C19H21N3O6S	CC(=O)OCCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O
1742315	CHEMBL3249668		0	380.44	.43	146.31	6	1	0	7	N		7.16	4.8	4.59	1	25	.41	7	1	0	380.0501	NEUTRAL	C16H16N2O5S2	CC(=O)OCC1=C(C=O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O
1742316	CHEMBL3249669		0	424.49	.47	147.7	7	1	0	7	N		3.01	5.19	5.19	1	28	.49	8	1	0	424.0763	NEUTRAL	C18H20N2O6S2	CC(=O)OCC1=C(C2OCCO2)N3[C@H](SC1)[C@H](NC(=O)Cc4cccs4)C3=O
1742317	CHEMBL3249670		0	395.45	.5	161.84	7	2	0	7	N		3.24	4.7	4.7	1	26	.22	8	2	0	395.061	NEUTRAL	C16H17N3O5S2	CC(=O)OCC1=C(\C=N\O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O
1742318	CHEMBL3249671		0	409.48	.54	150.84	7	1	0	8	N			4.73	4.73	1	27	.29	8	1	0	409.0766		C17H19N3O5S2	CO\N=C\C1=C(COC(=O)C)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
1742319	CHEMBL3249672		0	437.49	-.35	196.73	7	3	0	8	N		7.19	2.17	1.86	1	29	.21	10	4	0	437.0828	NEUTRAL	C17H19N5O5S2	CC(=O)OCC1=C(\C=N\NC(=O)N)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O
1742320	CHEMBL3249673		0	453.49	.02	188.14	9	2	0	10	N		8.48	1.7	.46	1	30	.21	10	2	0	453.0664	NEUTRAL	C18H19N3O7S2	CC(=O)OCC1=C(\C=N\OCC(=O)O)N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O
1744797	CHEMBL3252126		0	444.46	0	175.83	9	3	0	7	N			6.18	6.18	2	31	.39	11	3	1	444.1216		C19H20N6O5S	Cn1nnnc1SCC2=C(N3[C@H](CC2)[C@H](NC(=O)C(O)c4ccccc4)C3=O)C(=O)O
1750615	CHEMBL3272611		0	533.62	3.77	161.84	7	2	1	9	N		9.32	5.62	2	3	37	.14	8	2	0	533.1079	BASE	C27H23N3O5S2	O\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750616	CHEMBL3272612		0	367.4	.35	172.84	7	3	0	5	N	-4.07	14.61	-1.77	-5.27	1	24	.29	8	3	0	367.0297	ZWITTERION	C14H13N3O5S2	O\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1750617	CHEMBL3272613		0	381.43	.58	161.84	7	2	0	6	N	13.67	10.11	2.19	-.5	1	25	.24	8	2	0	381.0453	BASE	C15H15N3O5S2	COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=N\O
1750618	CHEMBL3272614		0	591.65	3.29	188.14	9	2	1	12	N	13.41		1.05	1.05	3	41	.14	10	2	0	591.1134	NEUTRAL	C29H25N3O7S2	OC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750619	CHEMBL3272615		0	605.68	3.52	177.14	9	1	1	13	N			1.31	1.31	3	42	.13	10	1	0	605.129	NEUTRAL	C30H27N3O7S2	COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750620	CHEMBL3272616		0	439.46	.1	188.14	9	2	0	9	N	9.93		4.89	4.89	1	29	.23	10	2	0	439.0508	NEUTRAL	C17H17N3O7S2	COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O
1750621	CHEMBL3272617		0	453.49	.32	177.14	9	1	0	10	N	4.61		2.74	-.1	1	30	.23	10	1	0	453.0664	ACID	C18H19N3O7S2	COC(=O)CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC
1750622	CHEMBL3272618		0	547.65	3.81	150.84	7	1	1	10	N		8.04	2.86	1.87	3	38	.18	8	1	0	547.1236	NEUTRAL	C28H25N3O5S2	CO\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750623	CHEMBL3272619		0	623.74	5.4	150.84	7	1	2	12	N		7.92	4.05	3.08	4	44	.1	8	1	1	623.1549	NEUTRAL	C34H29N3O5S2	O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)\C=N\OCc6ccccc6
1750624	CHEMBL3272620		0	515.6	3.93	153.04	6	1	1	8	N			3.14	3.14	3	36	.35	7	1	0	515.0973		C27H21N3O4S2	O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)C#N
1750625	CHEMBL3272621		0	349.38	.51	164.04	6	2	0	4	N			2.11	2.11	1	23	.75	7	2	0	349.0191	NEUTRAL	C14H11N3O4S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)C#N
1750626	CHEMBL3272622		0	686.82	4.99	196.15	8	2	1	12	N	4.14		3.18	.11	4	47	.09	10	2	0	686.1327	ACID	C34H30N4O6S3	Cc1ccc(cc1)S(=O)(=O)N\N=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6
1750627	CHEMBL3272623		0	700.85	5.2	187.37	8	1	2	12	N	4.17	.57	2.69	-.35	4	48	.09	10	1	1	700.1484	ACID	C35H32N4O6S3	CN(\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5)S(=O)(=O)c6ccc(C)cc6
1750628	CHEMBL3272624		0	534.63	1.77	198.37	8	2	1	8	N	3.95		3.67	.7	2	35	.29	10	2	0	534.0701	ACID	C22H22N4O6S3	CN(\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O)S(=O)(=O)c4ccc(C)cc4
1750629	CHEMBL3272625		0	548.65	2	187.37	8	1	1	9	N		4.47	3.39	3.39	2	36	.21	10	1	0	548.0858	NEUTRAL	C23H24N4O6S3	COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=N\N(C)S(=O)(=O)c4ccc(C)cc4
1750915	CHEMBL3272908		0	653.73	5.46	199.45	9	2	2	12	N		7.06	2.65	2.49	4	46	.07	11	2	2	653.1403	NEUTRAL	C33H27N5O6S2	[O-][N+](=O)c1ccc(N\N=C\C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6)cc1
1750916	CHEMBL3272909		0	636.74	4.8	170.7	7	2	1	11	N		7.08	2.79	2.62	4	45	.1	9	2	0	636.1501	NEUTRAL	C34H28N4O5S2	O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)\C=N\NC(=O)c6ccccc6
1750917	CHEMBL3272910		0	590.67	3.11	179.93	9	2	1	12	N	13.27	3.82	2.2	2.2	3	41	.14	10	2	0	590.1294	NEUTRAL	C29H26N4O6S2	CC(=O)ON\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750918	CHEMBL3272911		0	604.7	4.13	179.93	8	2	1	12	N	13.24	10.01	1.69	-.77	3	42	.13	10	2	0	604.145	BASE	C30H28N4O6S2	CCOC(=O)N\N=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750920	CHEMBL3272913		0	530.62	4.15	166.64	6	1	1	9	N	13.4		2.99	2.99	3	37	.14	8	1	0	530.1082	NEUTRAL	C27H22N4O4S2	[N-]=[N+]=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750921	CHEMBL3272914		0	614.69	4.59	184.23	8	2	1	11	N		3.88	.55	.55	4	43	.18	10	2	0	614.1294	NEUTRAL	C31H26N4O6S2	COC(=O)c1cc(n[nH]1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6
1750922	CHEMBL3272915		0	448.47	1.17	195.23	8	3	0	7	N	7.45		2.52	2.25	2	30	.41	10	3	0	448.0511	NEUTRAL	C18H16N4O6S2	COC(=O)c1cc(n[nH]1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O
1750923	CHEMBL3272916		0	476.53	1.6	173.36	8	1	0	8	N			6.86	6.86	2	32	.44	10	1	0	476.0824	NEUTRAL	C20H20N4O6S2	COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(C(=O)OC)n(C)n4
1750924	CHEMBL3272917		0	628.72	4.8	173.36	8	1	1	11	N			7.88	7.88	4	44	.18	10	1	0	628.145	NEUTRAL	C32H28N4O6S2	COC(=O)c1cc(nn1C)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6
1750925	CHEMBL3272918		0	462.5	1.38	184.36	8	2	0	7	N	13.62	1.61	6.91	6.91	2	31	.46	10	2	0	462.0668	NEUTRAL	C19H18N4O6S2	COC(=O)c1cc(nn1C)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O
1750926	CHEMBL3272919		0	630.73	3.68	179.93	9	2	1	12	N	13.23		6.43	6.43	3	44	.22	10	2	0	630.1607	NEUTRAL	C32H30N4O6S2	CCOC(=O)C1CC(=NN1)C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6
1750927	CHEMBL3272920		0	672.73	4.45	210.52	10	2	1	13	N	9.86	11.71	3.21	1.54	4	47	.15	12	2	1	672.1349	BASE	C33H28N4O8S2	COC(=O)c1[nH]nc(C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6)c1C(=O)OC
1750928	CHEMBL3272921		0	625.64	5.21	170.82	7	2	2	10	N	4.69	7.09	1.19	-1.2	4	43	.18	9	2	1	625.1065	ACID	C29H22F3N5O4S2	FC(F)(F)c1[nH]nnc1C2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)OC(c5ccccc5)c6ccccc6
1750929	CHEMBL3272922		0	533.62	2.83	161.91	6	2	1	9	N		10.89	2.21	-3.77	3	37	.14	8	2	0	533.1079	BASE	C27H23N3O5S2	[O-][NH+]=CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)OC(c4ccccc4)c5ccccc5
1750930	CHEMBL3272923		0	633.74	6.27	155.27	6	1	2	10	N			4.84	4.84	5	45	.14	8	1	1	633.1392		C35H27N3O5S2	O=C(Cc1cccs1)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)OC(c4ccccc4)c5ccccc5)c6cc(on6)c7ccccc7
1750931	CHEMBL3272924		0	467.52	2.84	166.27	6	2	0	6	N		3.1	4.15	4.15	3	32	.53	8	2	0	467.061	NEUTRAL	C22H17N3O5S2	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(on4)c5ccccc5
1750932	CHEMBL3272925		0	481.54	3.07	155.27	6	1	0	7	N	6.87	1.97	2.44	2.06	3	33	.4	8	1	0	481.0766	NEUTRAL	C23H19N3O5S2	COC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)c4cc(on4)c5ccccc5
1750954	CHEMBL3272947		0	420.46	-.91	180.83	9	2	0	9	N	7.6		1.76	1.2	0	27	.35	10	2	0	420.0661	NEUTRAL	C15H20N2O8S2	CCCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C
1750955	CHEMBL3272948		0	434.48	-.45	180.83	9	2	0	10	N	6.51		4	3.05	0	28	.34	10	2	0	434.0818	NEUTRAL	C16H22N2O8S2	CCCCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C
1750956	CHEMBL3272949		0	478.59	-.35	233.85	10	2	0	8	N	7.91		1.89	1.77	1	29	.36	10	2	0	478.0109	NEUTRAL	C15H18N4O6S4	CCS(=O)(=O)CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnc(C)s3
1750962	CHEMBL3272955		0	446.38	.36	180.83	9	2	0	8	N	13.55		4.05	4.05	0	28	.39	10	2	0	446.0065	NEUTRAL	C13H13F3N2O8S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CS(=O)(=O)C(F)(F)F)C2=O)C(=O)O
1750968	CHEMBL3272961		0	510.57	0	223.43	11	2	2	8	N	10.09		.35	.35	2	33	.36	12	2	1	510.045	NEUTRAL	C18H18N6O6S3	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CS(=O)(=O)c4ccccc4)C3=O)C(=O)O
1751301	CHEMBL3273290		0	440.47	-3.11	158.34	7	3	0	6	N		1.5	3.44	3.44	1	31	.4	9	4	0	440.1154	NEUTRAL	C21H20N4O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC=CC3=O)c4ccccc4
1751302	CHEMBL3273291		0	440.47	-3.1	158.34	8	3	0	6	N	11.11	1.93	5.79	5.79	1	31	.39	9	4	0	440.1154	NEUTRAL	C21H20N4O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)CN3C=CC(=O)C=C3)c4ccccc4
1752220	CHEMBL3274200		0	537.56	-.5	230.01	11	4	2	12	N		1.35	3.62	3.62	1	36	.2	12	4	1	537.0876	NEUTRAL	C22H23N3O9S2	CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)C(NC(=O)CSCC(=O)O)c3ccccc3)C2=O)C(=O)O
1752236	CHEMBL3274216		0	461.52	-2.76	206.93	10	3	0	7	N		3.44	5.84	5.84	2	31	.29	11	4	1	461.094	NEUTRAL	C18H19N7O4S2	Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)C(N)c4ccccc4)C3=O)C(=O)O
1754319	CHEMBL3276278		0	477.58	-1.88	217.35	9	3	0	7	N	2.46	6.66	6.85	3.59	2	31	.3	9	4	0	477.0599	ACID	C19H19N5O4S3	Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](N)c4ccccc4)C3=O)C(=O)O)s1
1755080	CHEMBL3277032		0	414.5	2.61	140.25	5	2	0	6	N			4.49	4.49	2	28	.7	6	2	0	414.0708		C20H18N2O4S2	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13
1755081	CHEMBL3277033		0	332.37	.96	112.01	5	2	0	4	N			2.97	2.97	1	23	.8	6	2	0	332.0831		C16H16N2O4S	CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3
1755082	CHEMBL3277034		0	386.35	2.04	112.01	5	2	0	5	N	4.34		2.68	-.12	1	26	.75	6	2	0	386.0548	ACID	C16H13F3N2O4S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)C(F)(F)F)C(=O)N13
1755083	CHEMBL3277035		0	357.38	1.02	135.8	6	2	0	5	N			3.15	3.15	1	25	.76	7	2	0	357.0783		C17H15N3O4S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)CC#N)C(=O)N13
1755084	CHEMBL3277036		0	424.47	2.45	121.24	6	2	0	7	N			4.26	4.26	2	30	.66	7	2	0	424.1093		C22H20N2O5S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)COc4ccccc4)C(=O)N13
1755085	CHEMBL3277037		0	392.49	1.79	137.31	6	2	0	7	N	7.39	8.68	.54	-1.15	1	26	.68	6	2	0	392.0864	BASE	C18H20N2O4S2	CCSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3
1755086	CHEMBL3277038		0	422.48	.92	174.61	8	3	0	8	N		1.27	4.21	4.21	1	28	.52	8	3	0	422.0606	NEUTRAL	C18H18N2O6S2	OC(=O)CSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3
1755087	CHEMBL3277039		0	424.47	2	132.24	6	3	0	6	N	4.76		3.93	1.32	2	30	.61	7	3	0	424.1093	ACID	C22H20N2O5S	O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccccc4
1755088	CHEMBL3277040		0	528.58	4.06	138.31	7	2	1	9	N	13.59	9.53	2.42	.46	3	38	.19	8	2	0	528.1355	BASE	C29H24N2O6S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)C(C(=O)Oc4ccccc4)c5ccccc5)C(=O)N13
1755089	CHEMBL3277041		0	409.46	1.5	124.9	6	2	0	6	N		3.26	2.4	2.4	2	29	.7	7	2	0	409.1096	NEUTRAL	C21H19N3O4S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cc4ccncc4)C(=O)N13
1755090	CHEMBL3277042		0	441.52	1.86	150.19	7	2	0	7	N		3.26	1.65	1.65	2	30	.49	7	2	0	441.0817	NEUTRAL	C21H19N3O4S2	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)CSc4ccncc4)C(=O)N13
1755091	CHEMBL3277043		0	400.41	.53	155.6	8	2	0	6	N		3.26	.3	.3	2	28	.67	10	2	0	400.0954	NEUTRAL	C17H16N6O4S	OC(=O)C1=C(Cc2ccccc2)CS[C@@H]3[C@H](NC(=O)Cn4ncnn4)C(=O)N13
1755092	CHEMBL3277044		0	361.42	-2	138.03	6	3	0	5	N		8.24	3.03	2.22	1	25	.52	7	4	0	361.1096	NEUTRAL	C17H19N3O4S	C[C@@H](N)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3
1755093	CHEMBL3277045		0	387.45	-1.53	138.03	6	3	0	6	N		1.68	5.25	5.25	1	27	.51	7	4	0	387.1253	NEUTRAL	C19H21N3O4S	N[C@H](C1CC1)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cc4ccccc4
1755094	CHEMBL3277046		0	439.48	-1.01	158.26	7	4	0	6	N		.38	6.17	6.17	2	31	.42	8	5	0	439.1202	NEUTRAL	C22H21N3O5S	N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccc(O)cc4
1755095	CHEMBL3277047		0	425.46	1.3	134.13	7	2	0	7	N	.97	4.93	5.1	1.39	2	30	.64	8	2	0	425.1045	ACID	C21H19N3O5S	OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)COc4ccccc4)C(=O)N13
1755096	CHEMBL3277048		0	393.48	.63	150.2	7	2	0	7	N	1.03	4.92	5.51	1.8	1	26	.65	7	2	0	393.0817	ACID	C17H19N3O4S2	CCSCC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3
1755097	CHEMBL3277049		0	425.46	.85	145.13	7	3	0	6	N			3.81	3.81	2	30	.58	8	3	0	425.1045	NEUTRAL	C21H19N3O5S	O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4ccccc4
1755098	CHEMBL3277050		0	410.45	.35	137.79	7	2	0	6	N			2.06	2.06	2	29	.66	8	2	0	410.1049	NEUTRAL	C20H18N4O4S	OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)Cc4ccncc4)C(=O)N13
1755420	CHEMBL3277368		0	524.39	2.46	157.32	6	2	1	11	N	13.65	7.29	2.03	1.93	1	27	.26	7	2	0	523.9937	NEUTRAL	C17H21IN2O5S2	CC(=O)SC(CCCC(=O)O)N1[C@H](CI)[C@H](NC(=O)Cc2cccs2)C1=O
1755422	CHEMBL3277370		0																					C21H33N3O4S2	CCCCCC[NH3+].[O-]C(=O)CCCC1SC[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
1755449	CHEMBL3277397		0	442.51	.71	163.09	8	2	0	7	N	2.84	1.28	.77	-2.36	2	30	.47	8	2	0	442.0769	ACID	C20H18N4O4S2	OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)CSc4ccncc4)C(=O)N13
1755450	CHEMBL3277398		0	535.59	2.87	179.44	8	2	1	9	N	13.09		2.02	2.02	3	37	.18	9	2	0	535.0872	NEUTRAL	C26H21N3O6S2	OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)C(C(=O)Oc4ccccc4)c5cccs5)C(=O)N13
1755451	CHEMBL3277399		0	388.44	-2.68	150.92	7	3	0	6	N	13.17		2.17	2.17	1	27	.45	8	4	0	388.1205	NEUTRAL	C18H20N4O4S	N[C@H](C1CC1)C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)Cc4cccnc4
1755452	CHEMBL3277400		0	442.53	-1.62	150.92	7	3	0	7	N			6.4	6.4	1	31	.34	8	4	0	442.1675	NEUTRAL	C22H26N4O4S	NC(CC(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)C4CCC=CC4
1755453	CHEMBL3277401		0	430.5	-1.96	179.16	7	3	0	6	N	3.86		3.05	1.07	2	29	.45	8	4	0	430.0769	ACID	C19H18N4O4S2	NC(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3cccnc3)c4cccs4
1755454	CHEMBL3277402		0	415.49	1.46	153.13	6	2	0	6	N	3.78	3.95	2.52	.53	2	28	.68	7	2	0	415.066	ACID	C19H17N3O4S2	OC(=O)C1=C(Cc2cccnc2)CS[C@@H]3[C@H](NC(=O)Cc4cccs4)C(=O)N13