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-])Cc1cn(C(=O)c2ccccc2)c2ccc(O)c(C(F)(F)F)c12	ZINC000138998241	206136030	/nfs/dbraw/zinc/13/60/30/206136030.db2.gz	OJGCYPMJJLQULI-UHFFFAOYSA-N	-2	0	363.291	3.681	10	0		FHAERL
Cc1ccc(-c2ccc(C(=O)[O-])o2)c([N-]S(=O)(=O)c2ccccc2)c1	ZINC000226353576	206121386	/nfs/dbraw/zinc/12/13/86/206121386.db2.gz	IAMHXXRFRYYOHE-UHFFFAOYSA-N	-2	0	357.387	3.754	10	0		FHAERL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=C[C@H](O)C[C@H]12)CC(=O)[O-]	ZINC000253389952	524226403	/nfs/dbraw/zinc/22/64/03/524226403.db2.gz	WKLBQXBQKCRIRS-KNQUZGJASA-N	-2	0	352.471	3.712	10	0		FHAERL
CCCC1(CCC)Oc2cc3c(cc2O1)[C@@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H](C)C3	ZINC000098090270	209206144	/nfs/dbraw/zinc/20/61/44/209206144.db2.gz	GWKSEAMNIZBAAS-SSKCKEOISA-N	-2	0	362.422	3.816	10	0		FHAERL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=C[C@H](O)C[C@@H]12)CC(=O)[O-]	ZINC000253389951	524226585	/nfs/dbraw/zinc/22/65/85/524226585.db2.gz	WKLBQXBQKCRIRS-HKTRYCSPSA-N	-2	0	352.471	3.712	10	0		FHAERL
COc1ccccc1-c1noc(-c2c([O-])[n-]c3c(Cl)cccc3c2=O)n1	ZINC000096398065	209153395	/nfs/dbraw/zinc/15/33/95/209153395.db2.gz	SQXOYSRWLRPUMD-UHFFFAOYSA-N	-2	0	369.764	3.613	10	0		FHAERL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=C[C@@H](O)C[C@@H]12)CC(=O)[O-]	ZINC000253389949	524226032	/nfs/dbraw/zinc/22/60/32/524226032.db2.gz	WKLBQXBQKCRIRS-CKJIIZMISA-N	-2	0	352.471	3.712	10	0		FHAERL
Cc1cccc2oc(=O)c(Cc3c([O-])c4c(C)cccc4oc3=O)c([O-])c12	ZINC000015254000	560096968	/nfs/dbraw/zinc/09/69/68/560096968.db2.gz	JUCUEMBIORWHSB-UHFFFAOYSA-N	-2	0	364.353	3.518	10	0	endogenous,in-man	FHAERL
Cc1sc2nc(C)nc(Nc3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2c1C	ZINC000020326670	207730576	/nfs/dbraw/zinc/73/05/76/207730576.db2.gz	FHICEWQPKHODPX-UHFFFAOYSA-N	-2	0	357.391	3.757	10	0		FHAERL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=C[C@@H](O)C[C@H]12)CC(=O)[O-]	ZINC000253389950	524225880	/nfs/dbraw/zinc/22/58/80/524225880.db2.gz	WKLBQXBQKCRIRS-GBBCETDASA-N	-2	0	352.471	3.712	10	0		FHAERL
Cc1cc(C)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c(C)c1	ZINC000226860825	209369166	/nfs/dbraw/zinc/36/91/66/209369166.db2.gz	CNQVODXGPHGDKD-UHFFFAOYSA-N	-2	0	353.827	3.764	10	0		FHAERL
O=C([O-])c1cccc2c(C(=O)c3cccc4cccc(C(=O)[O-])c43)c[nH]c21	ZINC000141883020	209379196	/nfs/dbraw/zinc/37/91/96/209379196.db2.gz	MROGFWIBFQZKGL-UHFFFAOYSA-N	-2	0	359.337	3.949	10	0		FHAERL
CC(C)(C)[C@@]1(C(=O)[O-])C=C2S[C@@](C)(C(=O)[O-])C=C2C(Br)=C1	ZINC000095080407	209018452	/nfs/dbraw/zinc/01/84/52/209018452.db2.gz	DDMHWYRYBXHQAA-HUUCEWRRSA-N	-2	0	373.268	3.796	10	0		FHAERL
CC(C)(C)[C@]1(C(=O)[O-])C=C2S[C@](C)(C(=O)[O-])C=C2C(Br)=C1	ZINC000095080406	209018235	/nfs/dbraw/zinc/01/82/35/209018235.db2.gz	DDMHWYRYBXHQAA-GJZGRUSLSA-N	-2	0	373.268	3.796	10	0		FHAERL
CCCC1(CCC)Oc2cc3c(cc2O1)[C@H](C(=O)[O-])[C@H](C(=O)[O-])[C@H](C)C3	ZINC000098090269	222228930	/nfs/dbraw/zinc/22/89/30/222228930.db2.gz	GWKSEAMNIZBAAS-LQAWEQHXSA-N	-2	0	362.422	3.816	10	0		FHAERL
CCCC1(CCC)Oc2cc3c(cc2O1)[C@@H](C(=O)[O-])[C@@H](C(=O)[O-])[C@H](C)C3	ZINC000098090272	222229611	/nfs/dbraw/zinc/22/96/11/222229611.db2.gz	GWKSEAMNIZBAAS-ZTFRIQLXSA-N	-2	0	362.422	3.816	10	0		FHAERL
O=C([O-])CCCCCCCCCOc1cc(C(=O)[O-])nc2ncsc21	ZINC000089229710	527577416	/nfs/dbraw/zinc/57/74/16/527577416.db2.gz	HGRNUJZDWPWTDD-UHFFFAOYSA-N	-2	0	366.439	3.974	10	0		FHAERL
O=S(=O)([O-])/C=C\CCCCCCCCCCCCS(=O)(=O)[O-]	ZINC000098090736	222229540	/nfs/dbraw/zinc/22/95/40/222229540.db2.gz	WSGAFJAIEIECAK-QBFSEMIESA-N	-2	0	356.506	3.567	10	0		FHAERL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1	ZINC000003881297	560191248	/nfs/dbraw/zinc/19/12/48/560191248.db2.gz	RJHNBUSUTIBPME-UHFFFAOYSA-N	-2	0	352.220	3.554	10	0	in-vitro	FHAERL
CC(C)(C)[C@]1(C(=O)[O-])C=C2S[C@@](C)(C(=O)[O-])C=C2C(Br)=C1	ZINC000095080405	221844907	/nfs/dbraw/zinc/84/49/07/221844907.db2.gz	DDMHWYRYBXHQAA-CABCVRRESA-N	-2	0	373.268	3.796	10	0		FHAERL
CC(C)(C)[C@@]1(C(=O)[O-])C=C2S[C@](C)(C(=O)[O-])C=C2C(Br)=C1	ZINC000095080408	517389938	/nfs/dbraw/zinc/38/99/38/517389938.db2.gz	DDMHWYRYBXHQAA-LSDHHAIUSA-N	-2	0	373.268	3.796	10	0		FHAERL