smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1	ZINC000013835664	563012169	/nfs/dbraw/zinc/01/21/69/563012169.db2.gz	ZDBVGUINZAENHX-ZDUSSCGKSA-N	0	2	440.507	-0.454	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1	ZINC000013835664	563012168	/nfs/dbraw/zinc/01/21/68/563012168.db2.gz	ZDBVGUINZAENHX-ZDUSSCGKSA-N	0	2	440.507	-0.454	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCC(=O)[O-])cc1	ZINC000013835665	563012187	/nfs/dbraw/zinc/01/21/87/563012187.db2.gz	NMAZHZSPSGSCEM-LBPRGKRZSA-N	0	2	426.480	-0.844	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCC(=O)[O-])cc1	ZINC000013835665	563012185	/nfs/dbraw/zinc/01/21/85/563012185.db2.gz	NMAZHZSPSGSCEM-LBPRGKRZSA-N	0	2	426.480	-0.844	1	0		IBAFLN
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])[NH+](C(C)C)C(C)C	ZINC000019332740	571740800	/nfs/dbraw/zinc/74/08/00/571740800.db2.gz	RVSTWRHIGKXTLG-QBPKDAKJSA-N	0	2	436.546	-0.379	1	0	endogenous,in-man	IBAFLN
CC(C)N(C(C)C)C(C(=O)OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])[NH+](C(C)C)C(C)C	ZINC000019332744	571740676	/nfs/dbraw/zinc/74/06/76/571740676.db2.gz	RVSTWRHIGKXTLG-YLFCFFPRSA-N	0	2	436.546	-0.379	1	0	endogenous,in-man	IBAFLN
CC(C)N(C(C)C)C(C(=O)OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-])[NH+](C(C)C)C(C)C	ZINC000019332748	571740321	/nfs/dbraw/zinc/74/03/21/571740321.db2.gz	RVSTWRHIGKXTLG-YYIAUSFCSA-N	0	2	436.546	-0.379	1	0	endogenous,in-man	IBAFLN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3cccc4c3OCO4)[C@@H]2SC1	ZINC000027329395	563041667	/nfs/dbraw/zinc/04/16/67/563041667.db2.gz	IPJKQKOZROQMQB-LXIYXOSZSA-N	0	2	449.441	-0.283	1	0		IBAFLN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H]([NH3+])c3cccc4c3OCO4)[C@H]2SC1	ZINC000027329397	563041721	/nfs/dbraw/zinc/04/17/21/563041721.db2.gz	IPJKQKOZROQMQB-ZJNRKIDTSA-N	0	2	449.441	-0.283	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1	ZINC000027549964	563043450	/nfs/dbraw/zinc/04/34/50/563043450.db2.gz	ZDBVGUINZAENHX-CYBMUJFWSA-N	0	2	440.507	-0.454	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)NCCC(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])cc1	ZINC000027549964	563043449	/nfs/dbraw/zinc/04/34/49/563043449.db2.gz	ZDBVGUINZAENHX-CYBMUJFWSA-N	0	2	440.507	-0.454	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH]c[nH+]2)C(=O)NCC(=O)[O-])cc1	ZINC000027554414	563043663	/nfs/dbraw/zinc/04/36/63/563043663.db2.gz	NMAZHZSPSGSCEM-GFCCVEGCSA-N	0	2	426.480	-0.844	1	0		IBAFLN
NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH+]c[nH]2)C(=O)NCC(=O)[O-])cc1	ZINC000027554414	563043661	/nfs/dbraw/zinc/04/36/61/563043661.db2.gz	NMAZHZSPSGSCEM-GFCCVEGCSA-N	0	2	426.480	-0.844	1	0		IBAFLN
NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)NCC(=O)[O-])ccc1Cl	ZINC000029479913	563080999	/nfs/dbraw/zinc/08/09/99/563080999.db2.gz	LBJJOMPPSOOUCI-NSHDSACASA-N	0	2	429.842	-0.748	1	0		IBAFLN
NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)NCC(=O)[O-])ccc1Cl	ZINC000029479913	563080997	/nfs/dbraw/zinc/08/09/97/563080997.db2.gz	LBJJOMPPSOOUCI-NSHDSACASA-N	0	2	429.842	-0.748	1	0		IBAFLN
CC(=O)OCCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090843	563085579	/nfs/dbraw/zinc/08/55/79/563085579.db2.gz	ODURABIAEVLJGA-UHFFFAOYSA-N	0	2	439.428	-0.094	1	0		IBAFLN
COC(=O)Cc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	ZINC000034090853	563085576	/nfs/dbraw/zinc/08/55/76/563085576.db2.gz	AUUZUBSZKARCHX-UHFFFAOYSA-N	0	2	425.401	-0.484	1	0		IBAFLN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3cccc4c3OCO4)[C@H]2SC1	ZINC000040488912	563104044	/nfs/dbraw/zinc/10/40/44/563104044.db2.gz	IPJKQKOZROQMQB-FHSNZYRGSA-N	0	2	449.441	-0.283	1	0		IBAFLN
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H]([NH3+])c3cccc4c3OCO4)[C@@H]2SC1	ZINC000040488914	563104088	/nfs/dbraw/zinc/10/40/88/563104088.db2.gz	IPJKQKOZROQMQB-VBHSOAQHSA-N	0	2	449.441	-0.283	1	0		IBAFLN