smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCC(=O)Oc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43	ZINC000100087036	554209252	/nfs/dbraw/zinc/20/92/52/554209252.db2.gz	RZVJDMGRXDQGLN-UHFFFAOYSA-N	-3	0	528.538	3.030	40	5		KGBBRL
O=C([N-]c1nnc(CCOCCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000195783491	1059554186	/nfs/dbraw/zinc/55/41/86/1059554186.db2.gz	KOBBFKKVXBLMAV-UHFFFAOYSA-N	-2	0	660.563	3.329	40	5		KGBBRL
O=C([N-]c1nnc(CCOCCOCCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000253567678	572300343	/nfs/dbraw/zinc/30/03/43/572300343.db2.gz	KIOHYCUFRZHVGG-UHFFFAOYSA-N	-2	0	704.616	3.345	40	5		KGBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1	ZINC000408605862	572274577	/nfs/dbraw/zinc/27/45/77/572274577.db2.gz	NGCFUCNJGCHWRP-PKNBQFBNSA-N	-2	0	521.530	3.093	40	5		KGBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccccc1N1CCOCC1	ZINC000408605873	572274581	/nfs/dbraw/zinc/27/45/81/572274581.db2.gz	NGUFHMKSZXQTBJ-CSKARUKUSA-N	-2	0	537.529	3.219	40	5		KGBBRL
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)c(Cl)c1	ZINC000408606145	572274722	/nfs/dbraw/zinc/27/47/22/572274722.db2.gz	OTGVCVLRCDZALT-XVNBXDOJSA-N	-2	0	557.947	3.483	40	5		KGBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(C(=O)OC)cc1	ZINC000408607723	572275291	/nfs/dbraw/zinc/27/52/91/572275291.db2.gz	UNHCCQSGJOGUNE-VZUCSPMQSA-N	-2	0	510.459	3.169	40	5		KGBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1	ZINC000408608869	572275619	/nfs/dbraw/zinc/27/56/19/572275619.db2.gz	XCILQHCJAOMDMB-ONNFQVAWSA-N	-2	0	537.529	3.219	40	5		KGBBRL
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000408609011	572275641	/nfs/dbraw/zinc/27/56/41/572275641.db2.gz	YBVFQKDRTMOICJ-XBXARRHUSA-N	-2	0	510.459	3.154	40	5		KGBBRL
COc1cc(C(c2c([O-])[nH]c(=S)[nH]c2=O)c2c([O-])[nH]c(=S)[nH]c2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408735130	1059712852	/nfs/dbraw/zinc/71/28/52/1059712852.db2.gz	JXAWYQLJNXAKLI-UHFFFAOYSA-N	-2	0	588.536	3.464	40	5		KGBBRL