smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)c2cc([O-])c3ccccc3c2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000003619504	194341760	/nfs/dbraw/zinc/34/17/60/194341760.db2.gz	TYZDOOBREYUUMW-UHFFFAOYSA-N	-2	1	487.986	5.141	50	10		JKCAML
[O-]c1ccc(Br)cc1-c1nc2ccccc2nc1-c1cc(Br)ccc1[O-]	ZINC000025694338	556230494	/nfs/dbraw/zinc/23/04/94/556230494.db2.gz	XHUMHUHQRWBOEY-UHFFFAOYSA-N	-2	1	472.136	5.900	50	10		JKCAML
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000006057128	523843519	/nfs/dbraw/zinc/84/35/19/523843519.db2.gz	BMLYQZRREWZKLB-SWYRRKHMSA-N	-2	1	490.581	5.329	50	10		JKCAML
C[C@@H](Sc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O)C(=O)[O-]	ZINC000008870801	554765575	/nfs/dbraw/zinc/76/55/75/554765575.db2.gz	ZITWNKUNXRCDPW-CQSZACIVSA-N	-2	1	453.541	5.065	50	10		JKCAML
CC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000018246834	556315632	/nfs/dbraw/zinc/31/56/32/556315632.db2.gz	LGAPWJJRDJCOSU-OQLLNIDSSA-N	-2	1	452.845	5.306	50	10		JKCAML
CCC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000100157755	569754170	/nfs/dbraw/zinc/75/41/70/569754170.db2.gz	BSPSRGLHYHDKJO-WJDWOHSUSA-N	-2	1	466.872	5.696	50	10		JKCAML
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1[O-]	ZINC000100505234	569763078	/nfs/dbraw/zinc/76/30/78/569763078.db2.gz	IOFBMOSHDSLDCY-DUPNKOKHSA-N	-2	1	456.325	5.153	50	10		JKCAML
Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1ccccc1[O-]	ZINC000012275776	520896933	/nfs/dbraw/zinc/89/69/33/520896933.db2.gz	IOFBMOSHDSLDCY-AWZKZOKMSA-N	-2	1	456.325	5.153	50	10		JKCAML
C[C@H](Sc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O)C(=O)[O-]	ZINC000008870800	554765612	/nfs/dbraw/zinc/76/56/12/554765612.db2.gz	ZITWNKUNXRCDPW-AWEZNQCLSA-N	-2	1	453.541	5.065	50	10		JKCAML
O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c([O-])c2ccccc12)c1cccs1	ZINC000003259390	194254597	/nfs/dbraw/zinc/25/45/97/194254597.db2.gz	NQECJTBMNZSCAY-UHFFFAOYSA-N	-2	1	470.622	6.169	50	10		JKCAML
O=S(=O)([N-]c1cc(Sc2cccc3cccnc32)c([O-])c2ccccc12)c1cccs1	ZINC000002685421	554282666	/nfs/dbraw/zinc/28/26/66/554282666.db2.gz	RIOZDJKKJVLSOC-UHFFFAOYSA-N	-2	1	464.593	6.107	50	10		JKCAML
O=C([O-])CCSc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O	ZINC000008870799	554765673	/nfs/dbraw/zinc/76/56/73/554765673.db2.gz	CEXOZTDCFRDYOU-UHFFFAOYSA-N	-2	1	453.541	5.066	50	10		JKCAML
COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(C(=O)[O-])cc1)N2	ZINC000014165947	555718333	/nfs/dbraw/zinc/71/83/33/555718333.db2.gz	NURASWRJEGEDBY-RNHFSVANSA-N	-2	1	476.554	5.021	50	10		JKCAML
Cc1ccc(S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3c2[O-])cc1	ZINC000001107113	194025897	/nfs/dbraw/zinc/02/58/97/194025897.db2.gz	ZPNVMQAMJMBIDG-UHFFFAOYSA-N	-2	1	487.986	5.141	50	10		JKCAML
O=C1[N-]C(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)C1=Cc1ccc([O-])c(Cl)c1	ZINC000001138282	194043272	/nfs/dbraw/zinc/04/32/72/194043272.db2.gz	PUSWURZZJPNSSL-YBFXNURJSA-N	-2	1	483.307	5.785	50	10		JKCAML
COc1cc([N+](=O)[O-])ccc1N=Nc1c(Nc2ccccc2)ccc2cc(S(=O)(=O)[O-])cc([O-])c21	ZINC000257347928	570152284	/nfs/dbraw/zinc/15/22/84/570152284.db2.gz	ZKKXWYBZRLNAQS-UHFFFAOYSA-N	-2	1	494.485	5.868	50	10		JKCAML
CCC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000100157756	569754256	/nfs/dbraw/zinc/75/42/56/569754256.db2.gz	BSPSRGLHYHDKJO-LFIBNONCSA-N	-2	1	466.872	5.696	50	10		JKCAML