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(CSc1nc2ccccc2c2ccccc21)N1CC[NH+](Cc2ccccc2)CC1	ZINC000019690904	556846910	/nfs/dbraw/zinc/84/69/10/556846910.db2.gz	JTTRIRFTRNXYQL-UHFFFAOYSA-N	1	2	427.573	4.825	40	5		IJBBLO
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3[nH+]c2N1	ZINC000020797273	520811219	/nfs/dbraw/zinc/81/12/19/520811219.db2.gz	YKDRBTWZZOLKFR-QFIPXVFZSA-N	1	2	425.448	4.872	40	5		IJBBLO
O=C(Nc1ccc2sc3nc4ccccc4nc3c2c1)N1CCN(c2cccc[nH+]2)CC1	ZINC000409001493	556914621	/nfs/dbraw/zinc/91/46/21/556914621.db2.gz	WGRXHEAEGIWUFR-UHFFFAOYSA-N	1	2	440.532	4.747	40	5		IJBBLO
O=C(O[C@@H](c1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000031715987	569457043	/nfs/dbraw/zinc/45/70/43/569457043.db2.gz	XNGAEWBIGCGDAO-ZEQRLZLVSA-N	1	2	432.476	4.566	40	5		IJBBLO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccccc3NS(C)(=O)=O)c2n1	ZINC000005881949	556068495	/nfs/dbraw/zinc/06/84/95/556068495.db2.gz	JUTJGSUWQBHGEO-UHFFFAOYSA-N	1	2	428.901	4.560	40	5		IJBBLO
O=[N+]([O-])c1cc(Cl)c(CC[NH+]2CCN(c3nsc4ccccc43)CC2)cc1Cl	ZINC000022008785	527331106	/nfs/dbraw/zinc/33/11/06/527331106.db2.gz	LDGIOUORLDAFOV-UHFFFAOYSA-N	1	2	437.352	4.876	40	5		IJBBLO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cccc(NS(C)(=O)=O)c3)c2n1	ZINC000005987758	556071483	/nfs/dbraw/zinc/07/14/83/556071483.db2.gz	ADHCGMCPJLWBMU-UHFFFAOYSA-N	1	2	428.901	4.560	40	5		IJBBLO
O=C(O[C@H](c1ccccc1)[C@H](c1ccccc1)[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000031715984	569457072	/nfs/dbraw/zinc/45/70/72/569457072.db2.gz	XNGAEWBIGCGDAO-BJKOFHAPSA-N	1	2	432.476	4.566	40	5		IJBBLO
CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1	ZINC000019640670	569324923	/nfs/dbraw/zinc/32/49/23/569324923.db2.gz	UDBVXOGKNHAIDL-UHFFFAOYSA-N	1	2	444.495	4.736	40	5		IJBBLO
C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000408962244	556626845	/nfs/dbraw/zinc/62/68/45/556626845.db2.gz	XOTZDDHFAOZEEU-STZFKDTASA-N	1	2	448.504	4.688	40	5		IJBBLO
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c3ccccc3[nH+]c2N1	ZINC000020797269	520809554	/nfs/dbraw/zinc/80/95/54/520809554.db2.gz	YKDRBTWZZOLKFR-JOCHJYFZSA-N	1	2	425.448	4.872	40	5		IJBBLO
O=C(O[C@H](c1ccccc1)[C@@H](c1ccccc1)[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000031715990	569457050	/nfs/dbraw/zinc/45/70/50/569457050.db2.gz	XNGAEWBIGCGDAO-DNQXCXABSA-N	1	2	432.476	4.566	40	5		IJBBLO
C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1	ZINC000101428521	557284895	/nfs/dbraw/zinc/28/48/95/557284895.db2.gz	IFQNBHBBOAETHC-STZFKDTASA-N	1	2	448.504	4.688	40	5		IJBBLO
COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2n1	ZINC000005881948	556068391	/nfs/dbraw/zinc/06/83/91/556068391.db2.gz	GBMSCNJGXUBIFL-UHFFFAOYSA-N	1	2	428.901	4.560	40	5		IJBBLO
O=C(O[C@@H](c1ccccc1)[C@@H](c1ccccc1)[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000031715993	569457029	/nfs/dbraw/zinc/45/70/29/569457029.db2.gz	XNGAEWBIGCGDAO-RPWUZVMVSA-N	1	2	432.476	4.566	40	5		IJBBLO