smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)c2c1c1c3cc(O)ccc3n(CCn3ccnc3)c1cc2-c1ccccc1	ZINC000045497876	581098160	/nfs/dbraw/zinc/09/81/60/581098160.db2.gz	ARBSTLGRZNKZRL-UHFFFAOYSA-N	-1	3	422.444	3.947	1	0		HHAFHM
CC(C)(C)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nnn[n-]2)cc1	ZINC000040918434	581095093	/nfs/dbraw/zinc/09/50/93/581095093.db2.gz	SDLDBOWHHGVIPE-UHFFFAOYSA-N	-1	3	401.478	3.705	1	0		HHAFHM
CC(C)(C)c1ccc(Nc2nc(NCc3cccnc3)ncc2-c2nn[n-]n2)cc1	ZINC000040918434	581095094	/nfs/dbraw/zinc/09/50/94/581095094.db2.gz	SDLDBOWHHGVIPE-UHFFFAOYSA-N	-1	3	401.478	3.705	1	0		HHAFHM
CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)c1cc2ccccc2o1)C(C)(C)C	ZINC000013588282	581092773	/nfs/dbraw/zinc/09/27/73/581092773.db2.gz	KUVBYZUUYDILIE-OXQOHEQNSA-N	-1	3	402.491	3.800	1	0		HHAFHM
O=C(Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000012360851	581101397	/nfs/dbraw/zinc/10/13/97/581101397.db2.gz	NJMROBZSRXDBRH-RUZDIDTESA-N	-1	3	424.456	3.931	1	0		HHAFHM
COc1cc2c(cc1OC)[C@H]1C(=O)c3c([O-])c4c(cc3O[C@@H]1CO2)OC(C)(C)C=C4	ZINC000003197725	291253794	/nfs/dbraw/zinc/25/37/94/291253794.db2.gz	MTTUVGLGBORPBI-RTBURBONSA-N	-1	3	410.422	3.714	3	0	biogenic,in-vitro	HHAFHM
CCCOc1ccc(NC(=O)c2cccs2)cc1-c1nc2c(c(C)nn2C)c(=O)[n-]1	ZINC000012360834	581097828	/nfs/dbraw/zinc/09/78/28/581097828.db2.gz	QESAZZJJPJGKDO-UHFFFAOYSA-N	-1	3	423.498	3.735	1	0		HHAFHM
O=C(Cc1ccccc1)N1Cc2c([n-]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000012360850	581101401	/nfs/dbraw/zinc/10/14/01/581101401.db2.gz	NJMROBZSRXDBRH-VWLOTQADSA-N	-1	3	424.456	3.931	1	0		HHAFHM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@@H](c4ccccc4)C3)cc21	ZINC000005834197	534953578	/nfs/dbraw/zinc/95/35/78/534953578.db2.gz	HBHYKGASTKIKEH-LJQANCHMSA-N	-1	3	423.488	3.745	1	0		HHAFHM
CCCc1c(OCCCCOc2ccc(-c3nnn[n-]3)cc2)ccc(C(C)=O)c1O	ZINC000003962982	560191889	/nfs/dbraw/zinc/19/18/89/560191889.db2.gz	FEEONEKLFGDWHR-UHFFFAOYSA-N	-1	3	410.474	3.965	1	0	in-vitro	HHAFHM
CCCc1c(OCCCCOc2ccc(-c3nn[n-]n3)cc2)ccc(C(C)=O)c1O	ZINC000003962982	560191891	/nfs/dbraw/zinc/19/18/91/560191891.db2.gz	FEEONEKLFGDWHR-UHFFFAOYSA-N	-1	3	410.474	3.965	1	0	in-vitro	HHAFHM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN[C@H](c4ccccc4)C3)cc21	ZINC000005834186	534953995	/nfs/dbraw/zinc/95/39/95/534953995.db2.gz	HBHYKGASTKIKEH-IBGZPJMESA-N	-1	3	423.488	3.745	1	0		HHAFHM
COc1cc(OC)c([C@@H]2COc3cc4c(c([O-])c3C2=O)C=CC(C)(C)O4)cc1OC	ZINC000015150827	291253153	/nfs/dbraw/zinc/25/31/53/291253153.db2.gz	IFQCOXCDQXGBFK-AWEZNQCLSA-N	-1	3	412.438	3.961	1	0	biogenic,in-vitro	HHAFHM
COc1cc2c(cc1OC)[C@@H]1C(=O)c3c([O-])c4c(cc3O[C@@H]1CO2)OC(C)(C)C=C4	ZINC000003197722	560188791	/nfs/dbraw/zinc/18/87/91/560188791.db2.gz	MTTUVGLGBORPBI-MOPGFXCFSA-N	-1	3	410.422	3.714	3	0	in-vitro	HHAFHM
COc1cc2c(-c3ccc4c(c3)OCO4)c3c(c(OC)c2c([O-])c1OC)COC3=O	ZINC000014435101	291253183	/nfs/dbraw/zinc/25/31/83/291253183.db2.gz	DAJCPKBGJAUYSO-UHFFFAOYSA-N	-1	3	410.378	3.637	1	0	biogenic,in-vitro	HHAFHM
COc1cc2c(cc1OC)[C@@H]1C(=O)c3c([O-])c4c(cc3O[C@H]1CO2)OC(C)(C)C=C4	ZINC000003197723	560188808	/nfs/dbraw/zinc/18/88/08/560188808.db2.gz	MTTUVGLGBORPBI-OALUTQOASA-N	-1	3	410.422	3.714	3	0	in-vitro	HHAFHM
COc1cc2c(cc1OC)[C@H]1C(=O)c3c([O-])c4c(cc3O[C@H]1CO2)OC(C)(C)C=C4	ZINC000003197727	560188802	/nfs/dbraw/zinc/18/88/02/560188802.db2.gz	MTTUVGLGBORPBI-RBUKOAKNSA-N	-1	3	410.422	3.714	3	0	in-vitro	HHAFHM
CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN([O-])C=O)C(=O)c1ccc(F)cc1	ZINC000013588292	581092762	/nfs/dbraw/zinc/09/27/62/581092762.db2.gz	OIYNYPJATHVIMQ-YLJYHZDGSA-N	-1	3	406.498	3.583	1	0		HHAFHM
C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc([O-])cc([O-])c4c(=O)c3O)ccc2O)c1	ZINC000085569484	291250705	/nfs/dbraw/zinc/25/07/05/291250705.db2.gz	DMLMFMZCERSGCE-UHFFFAOYSA-N	-1	3	419.433	3.593	1	0	biogenic,in-vitro	HHAFHM