smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(-c2ccc(S(=O)(=O)[O-])cc2)c2ccc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(C)nc3c2n1	ZINC000002575436	552130291	/nfs/dbraw/zinc/13/02/91/552130291.db2.gz	FBKZHCDISZZXDK-UHFFFAOYSA-N	-2	0	520.588	5.227	10	5	in-vitro	KKBERL
C[C@@H](O)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc21)[C@H](C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2	ZINC000004102342	560196814	/nfs/dbraw/zinc/19/68/14/560196814.db2.gz	WTSDJSFJEHPIOD-ZIAGYGMSSA-N	-2	0	518.529	6.225	10	5	in-vitro	KKBERL
N=c1ccc(-c2ccc(NC(=S)Nc3ccc(-c4c5ccc([O-])cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)cc2)nn1CCCC(=O)[O-]	ZINC000150347306	571460769	/nfs/dbraw/zinc/46/07/69/571460769.db2.gz	VQGZBFDZKLNWFW-UHFFFAOYSA-N	-3	0	661.696	5.985	10	5	in-vitro	KKBERL
C[C@H](O)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc21)[C@H](C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2	ZINC000004102344	560196821	/nfs/dbraw/zinc/19/68/21/560196821.db2.gz	WTSDJSFJEHPIOD-KGLIPLIRSA-N	-2	0	518.529	6.225	10	5	in-vitro	KKBERL
COc1ccc(/C=C/CCCCOc2ccc3c(=O)c4cc(C(=O)[O-])ccc4oc3c2CCC(=O)[O-])cc1	ZINC000003794275	561682494	/nfs/dbraw/zinc/68/24/94/561682494.db2.gz	MTTBGOLFCYOWSV-GQCTYLIASA-N	-2	0	516.546	5.933	10	5	investigational	KKBERL
CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3CC	ZINC000100277550	571802608	/nfs/dbraw/zinc/80/26/08/571802608.db2.gz	NCAJWYASAWUEBY-UHFFFAOYSA-N	-2	0	566.702	7.263	10	5	endogenous,investigational	KKBERL
CCCOc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1[O-])Cc1cccc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1[O-])C2	ZINC000139645624	571453181	/nfs/dbraw/zinc/45/31/81/571453181.db2.gz	JWEYAVPNARESTR-UHFFFAOYSA-N	-2	0	598.652	7.168	10	5		KKBERL
C[C@@H](O)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc21)[C@@H](C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2	ZINC000004102343	560196795	/nfs/dbraw/zinc/19/67/95/560196795.db2.gz	WTSDJSFJEHPIOD-UONOGXRCSA-N	-2	0	518.529	6.225	10	5	in-vitro	KKBERL
C[C@H](O)c1cccc2nc3c(C(=O)[O-])cc4c(c3nc21)[C@@H](C)c1cccc2c1N4c1cccc(C(=O)[O-])c1N2	ZINC000004102345	560196839	/nfs/dbraw/zinc/19/68/39/560196839.db2.gz	WTSDJSFJEHPIOD-KBPBESRZSA-N	-2	0	518.529	6.225	10	5	in-vitro	KKBERL