smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(=O)[n-]c(SC/C(=N\[O-])c2ccc(O)cc2O)n1	ZINC000100111713	407307021	/nfs/dbraw/zinc/30/70/21/407307021.db2.gz	JVBFNEPOFNGKFS-MHWRWJLKSA-N	-2	1	307.331	1.460	40	30		DDEBML
CC(=O)C(N=Nc1ccccc1C(=O)[O-])=C([O-])C(F)(F)F	ZINC000005377901	181236569	/nfs/dbraw/zinc/23/65/69/181236569.db2.gz	QKPBQGKQDMFUMN-RQZCQDPDSA-N	-2	1	302.208	1.873	40	30		DDEBML
CC([O-])=C(N=Nc1ccccc1C(=O)[O-])C(=O)C(F)(F)F	ZINC000005377901	181236576	/nfs/dbraw/zinc/23/65/76/181236576.db2.gz	QKPBQGKQDMFUMN-RQZCQDPDSA-N	-2	1	302.208	1.873	40	30		DDEBML
O=C([O-])[C@H](Cc1cnc[nH]1)N=Cc1cccc([N+](=O)[O-])c1[O-]	ZINC000019118063	182105416	/nfs/dbraw/zinc/10/54/16/182105416.db2.gz	KXJXGVOFINYICF-XSFFOXFNSA-N	-2	1	304.262	1.138	40	30		DDEBML
O=C([O-])[C@H](Cc1cnc[nH]1)N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000035183118	526304809	/nfs/dbraw/zinc/30/48/09/526304809.db2.gz	VZWACGKPJOYQRU-QZSDQICDSA-N	-2	1	304.262	1.138	40	30		DDEBML
COc1cc(C=Nn2c(C)n[n-]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000020164006	333308779	/nfs/dbraw/zinc/30/87/79/333308779.db2.gz	LXIVBMVSIZCTQW-LFYBBSHMSA-N	-2	1	309.307	1.754	40	30		DDEBML
O=C([O-])[C@@H](Cc1cnc[nH]1)N=Cc1cccc([N+](=O)[O-])c1[O-]	ZINC000019118061	182105446	/nfs/dbraw/zinc/10/54/46/182105446.db2.gz	KXJXGVOFINYICF-WEAXSSFESA-N	-2	1	304.262	1.138	40	30		DDEBML
Cc1cc(=O)[n-]c(NN=Cc2ccccc2OCC(=O)[O-])n1	ZINC000006300218	181327941	/nfs/dbraw/zinc/32/79/41/181327941.db2.gz	PYCAYBBLXJEQFR-VIZOYTHASA-N	-2	1	302.290	1.400	40	30		DDEBML
O=C([O-])CCC(=NNc1cc(Cl)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000016385165	406882363	/nfs/dbraw/zinc/88/23/63/406882363.db2.gz	ZVEIPQJMMWHBQQ-NTUHNPAUSA-N	-2	1	315.669	1.966	40	30		DDEBML
O=C([O-])c1cc(=O)[n-]c(NC2=CC(=O)C(=O)c3ccccc32)n1	ZINC000008681657	406793539	/nfs/dbraw/zinc/79/35/39/406793539.db2.gz	BCRIVNNGVIEOOU-UHFFFAOYSA-N	-2	1	311.253	1.099	40	30	in-vitro	DDEBML
N#CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000409349549	418813126	/nfs/dbraw/zinc/81/31/26/418813126.db2.gz	UGMVFEIJUSAOGM-ZZXKWVIFSA-N	-2	1	314.257	1.869	40	30		DDEBML
O=C([O-])[C@@H](Cc1cnc[nH]1)N=Cc1cc([N+](=O)[O-])ccc1[O-]	ZINC000035183119	527647892	/nfs/dbraw/zinc/64/78/92/527647892.db2.gz	VZWACGKPJOYQRU-WFWRNDJQSA-N	-2	1	304.262	1.138	40	30		DDEBML
C=CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)[N-]C1=S	ZINC000408902348	418811604	/nfs/dbraw/zinc/81/16/04/418811604.db2.gz	HTZNALDFFZQDIB-DHZHZOJOSA-N	-2	1	316.338	1.198	40	30		DDEBML
C=CCc1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000217385532	407500800	/nfs/dbraw/zinc/50/08/00/407500800.db2.gz	OXQAAMRPVGADCO-UHFFFAOYSA-N	-2	1	300.314	1.705	40	30		DDEBML