smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C=C/C(=C(/c2ccc(O)c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br	ZINC000029492233	553845705	/nfs/dbraw/zinc/84/57/05/553845705.db2.gz	CEXGBCMYGDPODC-XDHOZWIPSA-N	-1	0	512.175	4.621	10	30		KJEERM
CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@H]1/C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)=N/[O-]	ZINC000077302902	553661698	/nfs/dbraw/zinc/66/16/98/553661698.db2.gz	XRWJHVRFVRCGRF-QYVIESKUSA-N	-1	0	517.578	4.633	10	30	in-vitro	KJEERM
CCOc1ccc(Oc2cc(NC(=O)CSc3nc(-c4ccco4)c(C#N)c(=O)[n-]3)cc([N+](=O)[O-])c2)cc1	ZINC000103534336	555434415	/nfs/dbraw/zinc/43/44/15/555434415.db2.gz	UOYVTZIBVJCDEZ-UHFFFAOYSA-N	-1	0	533.522	4.732	10	30		KJEERM
Cc1nc(SCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)c(C#N)c(C)c1CC(=O)c1ccc(Br)cc1	ZINC000103614017	555455901	/nfs/dbraw/zinc/45/59/01/555455901.db2.gz	DCSCKDDSMGRSEZ-UHFFFAOYSA-N	-1	0	554.422	4.893	10	30		KJEERM
O=C([N-][C@@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106886514	571418393	/nfs/dbraw/zinc/41/83/93/571418393.db2.gz	KZACXGCKOJZKMS-RITPCOANSA-N	-1	0	511.225	4.780	10	30		KJEERM
O=C([N-][C@@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106886518	571418390	/nfs/dbraw/zinc/41/83/90/571418390.db2.gz	KZACXGCKOJZKMS-PHDIDXHHSA-N	-1	0	511.225	4.780	10	30		KJEERM
O=C([N-][C@H]1CCCC[C@@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106886521	571418496	/nfs/dbraw/zinc/41/84/96/571418496.db2.gz	KZACXGCKOJZKMS-WDSKDSINSA-N	-1	0	511.225	4.780	10	30		KJEERM
O=C([N-][C@H]1CCCC[C@H]1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000106886524	571418516	/nfs/dbraw/zinc/41/85/16/571418516.db2.gz	KZACXGCKOJZKMS-NTSWFWBYSA-N	-1	0	511.225	4.780	10	30		KJEERM
O=C(Nc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\[O-]	ZINC000108487805	571425956	/nfs/dbraw/zinc/42/59/56/571425956.db2.gz	AGJXXQNFXFUWPF-XHPQRKPJSA-N	-1	0	517.332	4.889	10	30		KJEERM
CC(C)(C)COS(=O)(=O)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1	ZINC000301320102	572143597	/nfs/dbraw/zinc/14/35/97/572143597.db2.gz	NEDCKHYXODZAAR-SANMLTNESA-N	-1	0	553.633	4.907	10	30		KJEERM