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-])CCc1cnc(NS(=O)(=O)c2ccc(Br)cc2)[n-]c1=O	ZINC000223447942	568549161	/nfs/dbraw/zinc/54/91/61/568549161.db2.gz	WPDQRGQFBRNNMT-UHFFFAOYSA-N	-2	1	402.226	1.350	40	0		HDABML
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc(C(=O)OC)c1	ZINC000013362420	558530554	/nfs/dbraw/zinc/53/05/54/558530554.db2.gz	CSTJJALTYUDHSA-UHFFFAOYSA-N	-2	1	411.363	1.898	40	0		HDABML
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)c(Cl)c1[O-]	ZINC000408589150	557497141	/nfs/dbraw/zinc/49/71/41/557497141.db2.gz	DCVQHCSVIOTKFP-QHHAFSJGSA-N	-2	1	405.588	1.794	40	0		HDABML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc3cccc4c3c(c2)C(=O)NC4=O)cc1O	ZINC000008835908	571123007	/nfs/dbraw/zinc/12/30/07/571123007.db2.gz	FDOAVISLBSJFNY-UHFFFAOYSA-N	-2	1	412.379	1.928	40	0		HDABML
Cc1nc(NS(=O)(=O)c2ccc(Br)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000217394925	568472002	/nfs/dbraw/zinc/47/20/02/568472002.db2.gz	YHWVVCQMYAEEGT-UHFFFAOYSA-N	-2	1	402.226	1.269	40	0		HDABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000004773024	557596659	/nfs/dbraw/zinc/59/66/59/557596659.db2.gz	QYXYTBSEQCMBDW-MRXNPFEDSA-N	-3	1	420.443	1.844	40	0		HDABML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)cc1	ZINC000006023268	557684282	/nfs/dbraw/zinc/68/42/82/557684282.db2.gz	QYXYTBSEQCMBDW-INIZCTEOSA-N	-3	1	420.443	1.844	40	0		HDABML
O=C([O-])CN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2[O-])C1=O	ZINC000408598303	557508584	/nfs/dbraw/zinc/50/85/84/557508584.db2.gz	YXXBKSNQNIYCAF-KRXBUXKQSA-N	-2	1	422.562	1.628	40	0		HDABML
O=C1[N-]C(=O)/C(=C\c2cc(Br)c([O-])c(I)c2)N1	ZINC000009263284	557833691	/nfs/dbraw/zinc/83/36/91/557833691.db2.gz	QUCRFQNACJCMPC-XVNBXDOJSA-N	-2	1	408.977	1.940	40	0		HDABML