smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc(NC(=O)c2ccc3ccccc3c2[O-])cc(C(=O)[O-])c1	ZINC000016526027	494393354	/nfs/dbraw/zinc/39/33/54/494393354.db2.gz	VINRLTCCPYQKJA-UHFFFAOYSA-N	-3	1	351.314	3.194	40	0		FGABML
CSc1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000008105998	206245692	/nfs/dbraw/zinc/24/56/92/206245692.db2.gz	JYIIYWHXXOEPMO-UHFFFAOYSA-N	-2	1	351.449	3.227	40	0		FGABML
O=C([O-])c1cccc(COc2ccc(C=C3SC(=O)[N-]C3=O)cc2)c1	ZINC000408791193	499594823	/nfs/dbraw/zinc/59/48/23/499594823.db2.gz	WGYSEUXEXUHFKA-OQLLNIDSSA-N	-2	1	355.371	3.288	40	0		FGABML
O=C([O-])c1ccc(N2CCCCC2)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000217505580	132272075	/nfs/dbraw/zinc/27/20/75/132272075.db2.gz	HNJMFQXEMRNUNS-UHFFFAOYSA-N	-2	1	360.435	3.176	40	0		FGABML
O=c1cc(CC(O)(C(F)(F)Cl)C(F)(F)Cl)[nH]n1-c1ccccc1	ZINC000001639217	493796452	/nfs/dbraw/zinc/79/64/52/493796452.db2.gz	LPCAPWWZVCNFFV-UHFFFAOYSA-N	-2	1	373.133	3.102	40	0		FGABML
O=C([O-])c1ccc(NCc2ccco2)c(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000217505181	526379876	/nfs/dbraw/zinc/37/98/76/526379876.db2.gz	KCAMUIPSXTZBNT-UHFFFAOYSA-N	-2	1	372.402	3.391	40	0		FGABML
CSc1cccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000008104915	494067492	/nfs/dbraw/zinc/06/74/92/494067492.db2.gz	NMWAHBSANNSQKB-UHFFFAOYSA-N	-2	1	351.449	3.227	40	0		FGABML
O=C([O-])C1=C[C@@H](c2ccccc2)c2c(=O)[n-]c(Nc3ccccc3)nc2N1	ZINC000102277106	222292138	/nfs/dbraw/zinc/29/21/38/222292138.db2.gz	DELWSGYYEVMZRD-AWEZNQCLSA-N	-2	1	360.373	3.039	40	0		FGABML
O=C([O-])CCc1ccc(-c2ccccc2)n1NC(=O)c1ccccc1[O-]	ZINC000408561973	499592166	/nfs/dbraw/zinc/59/21/66/499592166.db2.gz	MGLUBYLNUFNQBD-UHFFFAOYSA-N	-2	1	350.374	3.262	40	0		FGABML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)ccc1F	ZINC000003019537	210227312	/nfs/dbraw/zinc/22/73/12/210227312.db2.gz	YDBMQWXHEADKLU-UHFFFAOYSA-N	-2	1	363.288	3.344	40	0		FGABML
O=C([O-])CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccccc1[O-]	ZINC000408562516	263471233	/nfs/dbraw/zinc/47/12/33/263471233.db2.gz	QMQBSYVXZWITGE-UHFFFAOYSA-N	-2	1	368.364	3.401	40	0		FGABML
Cc1nnc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])[nH]1	ZINC000006588308	493969420	/nfs/dbraw/zinc/96/94/20/493969420.db2.gz	ACNNUQGZIKHQNY-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
Cc1nc(SC(=Cc2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)[O-])n[nH]1	ZINC000006588308	493969424	/nfs/dbraw/zinc/96/94/24/493969424.db2.gz	ACNNUQGZIKHQNY-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
O=C([O-])C1=C[C@H](c2ccccc2)c2c(=O)[n-]c(Nc3ccccc3)nc2N1	ZINC000102277109	495127783	/nfs/dbraw/zinc/12/77/83/495127783.db2.gz	DELWSGYYEVMZRD-CQSZACIVSA-N	-2	1	360.373	3.039	40	0		FGABML
CCCCC[C@@H](O)CC=C1C(=O)C=C(O)[C@@H]1CC=CCCCC(=O)[O-]	ZINC000100015787	495062660	/nfs/dbraw/zinc/06/26/60/495062660.db2.gz	LGMXPVXJSFPPTQ-YIAUWEMFSA-N	-2	1	350.455	3.459	40	0	in-vitro	FGABML
O=C([O-])c1ccc(Cn2cc(C=C3SC(=O)[N-]C3=O)c3ccccc32)o1	ZINC000408544480	499591871	/nfs/dbraw/zinc/59/18/71/499591871.db2.gz	UCBWMQYYSNHMND-VIZOYTHASA-N	-2	1	368.370	3.305	40	0		FGABML
COc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1Cl	ZINC000005134950	493915754	/nfs/dbraw/zinc/91/57/54/493915754.db2.gz	FYTTTXMPZPJLSU-UHFFFAOYSA-N	-2	1	369.826	3.167	40	0		FGABML
Cc1nnc(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])[nH]1	ZINC000006588318	493969473	/nfs/dbraw/zinc/96/94/73/493969473.db2.gz	DTYGZKKVFDRUMR-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
Cc1nc(SC(=Cc2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[O-])n[nH]1	ZINC000006588318	493969477	/nfs/dbraw/zinc/96/94/77/493969477.db2.gz	DTYGZKKVFDRUMR-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
Cc1nnc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])[nH]1	ZINC000006588297	493968836	/nfs/dbraw/zinc/96/88/36/493968836.db2.gz	NFPAYMHTJZCVDP-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
Cc1nc(SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)[O-])n[nH]1	ZINC000006588297	493968838	/nfs/dbraw/zinc/96/88/38/493968838.db2.gz	NFPAYMHTJZCVDP-ZSOIEALJSA-N	-2	1	371.374	3.289	40	0		FGABML
O=C([O-])c1ccc(COc2ccccc2C=C2SC(=O)[N-]C2=O)cc1	ZINC000408960299	499595481	/nfs/dbraw/zinc/59/54/81/499595481.db2.gz	KWMWWKHUEVHFAK-OQLLNIDSSA-N	-2	1	355.371	3.288	40	0		FGABML