smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)CC2	ZINC001159076842	1067293838	/nfs/dbraw/zinc/29/38/38/1067293838.db2.gz	YSRPPXHUWMSWGZ-HIFRSBDPSA-N	2	2	454.553	-1.601	20	30		JAEDLP
Cn1cnc2c1[C@H](COCC[NH+]1CCOCC1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)C2	ZINC001159530237	1067303332	/nfs/dbraw/zinc/30/33/32/1067303332.db2.gz	SXMQDYIDECFEIS-BBWFWOEESA-N	2	2	471.580	-1.099	20	30		JAEDLP
Cn1cnc2c1[C@@H](COCC[NH+]1CCOCC1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)C[NH2+]1)C2	ZINC001159530238	1067303816	/nfs/dbraw/zinc/30/38/16/1067303816.db2.gz	SXMQDYIDECFEIS-ZACQAIPSSA-N	2	2	471.580	-1.099	20	30		JAEDLP
C=C[C@@H]1C[C@]1([NH3+])C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H]([NH3+])C(C)C)c(=O)nc1N	ZINC001220122202	1067350377	/nfs/dbraw/zinc/35/03/77/1067350377.db2.gz	DIRNIUROSTWPGI-TXTZDMIGSA-N	2	2	463.495	-1.420	20	30		JAEDLP
C=C[C@@H]1C[C@]1([NH3+])C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H]([NH3+])C(C)C)c(=O)nc1N	ZINC001220122203	1067350742	/nfs/dbraw/zinc/35/07/42/1067350742.db2.gz	DIRNIUROSTWPGI-UOZDFWDJSA-N	2	2	463.495	-1.420	20	30		JAEDLP
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@H]1CCOC2(C[NH2+]C2)C1)C(=O)OCC	ZINC001246446869	1067372578	/nfs/dbraw/zinc/37/25/78/1067372578.db2.gz	FUTIKKPQYFPUGJ-JYJNAYRXSA-N	2	2	488.607	-1.097	20	30		JAEDLP
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][C@@H]1CCOC2(C[NH2+]C2)C1)C(=O)OCC	ZINC001246446870	1067372551	/nfs/dbraw/zinc/37/25/51/1067372551.db2.gz	FUTIKKPQYFPUGJ-PMPSAXMXSA-N	2	2	488.607	-1.097	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+](C)CCOC)CC1	ZINC001286481792	1067390617	/nfs/dbraw/zinc/39/06/17/1067390617.db2.gz	XODUKXIOUFBIEW-GOSISDBHSA-N	2	2	469.612	-1.056	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+](C)CCOC)CC1	ZINC001286481792	1067390610	/nfs/dbraw/zinc/39/06/10/1067390610.db2.gz	XODUKXIOUFBIEW-GOSISDBHSA-N	2	2	469.612	-1.056	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@H+](C)CCOC)CC1	ZINC001286481795	1067390555	/nfs/dbraw/zinc/39/05/55/1067390555.db2.gz	XODUKXIOUFBIEW-SFHVURJKSA-N	2	2	469.612	-1.056	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC[N@@H+](C)CCOC)CC1	ZINC001286481795	1067390545	/nfs/dbraw/zinc/39/05/45/1067390545.db2.gz	XODUKXIOUFBIEW-SFHVURJKSA-N	2	2	469.612	-1.056	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOCC[NH+](C)C)CC1	ZINC001359035686	1067441086	/nfs/dbraw/zinc/44/10/86/1067441086.db2.gz	BHCNAODOWDWJQR-GOSISDBHSA-N	2	2	469.612	-1.056	20	30		JAEDLP
C#CC[NH+]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCC[NH+](C)C)CC1	ZINC001359035687	1067441301	/nfs/dbraw/zinc/44/13/01/1067441301.db2.gz	BHCNAODOWDWJQR-SFHVURJKSA-N	2	2	469.612	-1.056	20	30		JAEDLP