smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3[O-])C2=O)cc1	ZINC000083261369	558833114	/nfs/dbraw/zinc/83/31/14/558833114.db2.gz	PEYMGHGTSFXQHG-NTEUORMPSA-N	-2	3	417.215	3.670	40	10		HHCBHL
C[C@H](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2cccnc2c1[O-]	ZINC000004627698	557574035	/nfs/dbraw/zinc/57/40/35/557574035.db2.gz	WUMBPDDONXYOSU-AWEZNQCLSA-N	-2	3	421.482	3.704	40	10		HHCBHL
O=S(=O)([N-]c1ccc([O-])c(Br)c1)c1ccc(Br)cc1	ZINC000003074066	568853800	/nfs/dbraw/zinc/85/38/00/568853800.db2.gz	NJGUQVYYJKTSTP-UHFFFAOYSA-N	-2	3	407.083	3.718	40	10		HHCBHL
CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1[O-]	ZINC000016688249	560861251	/nfs/dbraw/zinc/86/12/51/560861251.db2.gz	KGUSRUXHOCDKAG-RIYZIHGNSA-N	-2	3	416.817	3.960	40	10		HHCBHL
O=C1C=CC(=NNc2cccc(Cl)c2)C=C1C=Cc1nc(=O)[n-]c([O-])c1[N+](=O)[O-]	ZINC000105542967	569360923	/nfs/dbraw/zinc/36/09/23/569360923.db2.gz	VSXZFGABHWHEOT-UAOPFNKOSA-N	-2	3	413.777	3.916	40	10		HHCBHL
O=C1C=CC(=NNc2ccccc2Cl)C=C1C=Cc1nc(=O)[n-]c([O-])c1[N+](=O)[O-]	ZINC000107930547	569361098	/nfs/dbraw/zinc/36/10/98/569361098.db2.gz	PPNBEKZJFTWOKV-NEWMYXEMSA-N	-2	3	413.777	3.916	40	10		HHCBHL
O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc([O-])c(Br)c1	ZINC000059135794	568701009	/nfs/dbraw/zinc/70/10/09/568701009.db2.gz	SXZYVIAKMALESO-JXMROGBWSA-N	-2	3	421.247	3.965	40	10		HHCBHL
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(Cl)c1[O-]	ZINC000038173630	558638724	/nfs/dbraw/zinc/63/87/24/558638724.db2.gz	PZQVPAFQTJPUDU-SDQBBNPISA-N	-2	3	406.822	3.865	40	10		HHCBHL
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000016195034	558777897	/nfs/dbraw/zinc/77/78/97/558777897.db2.gz	KNNPIEJBISTWKX-WMZJFQQLSA-N	-2	3	413.644	3.822	40	10		HHCBHL
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Cl)c1[O-]	ZINC000408887807	560650268	/nfs/dbraw/zinc/65/02/68/560650268.db2.gz	RCRHTKLOMANNDY-LFYBBSHMSA-N	-2	3	421.236	3.682	40	10		HHCBHL
COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(Cl)c1[O-]	ZINC000059135862	568701047	/nfs/dbraw/zinc/70/10/47/568701047.db2.gz	SVMFGOXWBUBGEU-UXBLZVDNSA-N	-2	3	406.822	3.865	40	10		HHCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)cc(Cl)c1[O-]	ZINC000408893309	560651042	/nfs/dbraw/zinc/65/10/42/560651042.db2.gz	DRWVBOXZHPXXKY-RIYZIHGNSA-N	-2	3	414.845	3.728	40	10		HHCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-]	ZINC000408773691	560639375	/nfs/dbraw/zinc/63/93/75/560639375.db2.gz	IUBLQLWFYAGQLH-NTUHNPAUSA-N	-2	3	421.236	3.764	40	10		HHCBHL
Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)C(=O)[N-]C2=S)cc1Cl	ZINC000409235731	560701173	/nfs/dbraw/zinc/70/11/73/560701173.db2.gz	DISDZKNKECNGJP-WUXMJOGZSA-N	-2	3	407.278	3.839	40	10		HHCBHL
CC(C)=CCc1c(=O)cc2oc3cc([O-])c(O)c(CCC(C)(C)O)c3c([O-])c-2c1[O-]	ZINC000014727630	558665062	/nfs/dbraw/zinc/66/50/62/558665062.db2.gz	HLOCLVMUASBDDP-UHFFFAOYSA-N	-3	3	414.454	3.981	40	10	endogenous,in-man	HHCBHL
C[C@@H](Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc2cccnc2c1[O-]	ZINC000001611086	557276016	/nfs/dbraw/zinc/27/60/16/557276016.db2.gz	WUMBPDDONXYOSU-CQSZACIVSA-N	-2	3	421.482	3.704	40	10		HHCBHL
CCCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3[O-])C2=O)cc1	ZINC000408896007	560650755	/nfs/dbraw/zinc/65/07/55/560650755.db2.gz	GIYTWFZFOGGEDM-WJDWOHSUSA-N	-2	3	400.818	3.501	40	10		HHCBHL
CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1[O-]	ZINC000408981405	560660991	/nfs/dbraw/zinc/66/09/91/560660991.db2.gz	AWSWJGYJSZCSBF-DHDCSXOGSA-N	-2	3	414.845	3.673	40	10		HHCBHL
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Cl)c1[O-]	ZINC000408983690	560661015	/nfs/dbraw/zinc/66/10/15/560661015.db2.gz	HAIJOGJRZSZPDR-XGICHPGQSA-N	-2	3	421.236	3.682	40	10		HHCBHL
O=C1[N-]C(=O)c2cc(S(=O)(=O)[N-]c3ccc(/N=N/c4ccccc4)cc3)ccc21	ZINC000111213489	568430847	/nfs/dbraw/zinc/43/08/47/568430847.db2.gz	GAVSUJXNQSOFJT-GHVJWSGMSA-N	-2	3	406.423	3.786	40	10		HHCBHL
Cc1c(C)c([N-]S(=O)(=O)c2ccccc2)cc(S(=O)(=O)c2ccccc2)c1[O-]	ZINC000026786884	558665460	/nfs/dbraw/zinc/66/54/60/558665460.db2.gz	ORZSKJBICBVZKJ-UHFFFAOYSA-N	-2	3	417.508	3.643	40	10		HHCBHL
CCCCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3[O-])C2=O)cc1	ZINC000408900085	560651237	/nfs/dbraw/zinc/65/12/37/560651237.db2.gz	RKYFMYMHYAQRKV-ATVHPVEESA-N	-2	3	414.845	3.891	40	10		HHCBHL
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Cl)c1[O-]	ZINC000408892046	560650974	/nfs/dbraw/zinc/65/09/74/560650974.db2.gz	ADJLHSVBQZVOAO-RIYZIHGNSA-N	-2	3	414.845	3.728	40	10		HHCBHL
CCCc1nc(SC(=Cc2ccc(N(C)C)c(Br)c2)C(=O)[O-])n[n-]1	ZINC000213377906	569361768	/nfs/dbraw/zinc/36/17/68/569361768.db2.gz	QSWWMHDDWHMPDG-LCYFTJDESA-N	-2	3	411.325	3.804	40	10		HHCBHL
Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000016160727	558774384	/nfs/dbraw/zinc/77/43/84/558774384.db2.gz	FGXVCOOPQFOUOZ-DHDCSXOGSA-N	-2	3	416.231	3.571	40	10		HHCBHL
CCCc1nc(SC(=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)C(=O)[O-])n[n-]1	ZINC000007342368	569360032	/nfs/dbraw/zinc/36/00/32/569360032.db2.gz	SQQFNXQDLRWJIK-FOWTUZBSSA-N	-2	3	417.491	3.874	40	10		HHCBHL