smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2cc(Br)ccc2[N-]/C1=C1\[N-]c2ccc(Br)cc2C1=O	ZINC000100360021	559134414	/nfs/dbraw/zinc/13/44/14/559134414.db2.gz	YCBBRNFFVPXEGQ-YPKPFQOOSA-N	-2	3	420.060	4.340	50	30		HIEAHL
Cc1cc(N(C)/N=C/c2cc(Br)ccc2[O-])nc(-c2ccccc2[O-])n1	ZINC000004697418	560610879	/nfs/dbraw/zinc/61/08/79/560610879.db2.gz	GGFMMMJNYNLSFB-SRZZPIQSSA-N	-2	3	413.275	4.096	50	30		HIEAHL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1	ZINC000100559693	559136489	/nfs/dbraw/zinc/13/64/89/559136489.db2.gz	UTHLDCICZMTIBC-HAVVHWLPSA-N	-2	3	411.874	4.360	50	30		HIEAHL
CCOc1cc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc(Br)c1[O-]	ZINC000004690368	558899723	/nfs/dbraw/zinc/89/97/23/558899723.db2.gz	CSUPLSJRVOZMDP-UFWORHAWSA-N	-2	3	413.655	4.351	50	30		HIEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1	ZINC000013004947	526026613	/nfs/dbraw/zinc/02/66/13/526026613.db2.gz	SHLJJBWZICOCBX-NRFANRHFSA-N	-2	3	413.429	4.476	50	30		HIEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1	ZINC000013004947	526026621	/nfs/dbraw/zinc/02/66/21/526026621.db2.gz	SHLJJBWZICOCBX-NRFANRHFSA-N	-2	3	413.429	4.476	50	30		HIEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1	ZINC000102857610	560831012	/nfs/dbraw/zinc/83/10/12/560831012.db2.gz	RMXMBBMZVGGVEK-MRJHHRETSA-N	-2	3	413.429	4.320	50	30		HIEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2)cc1	ZINC000102857610	560831015	/nfs/dbraw/zinc/83/10/15/560831015.db2.gz	RMXMBBMZVGGVEK-MRJHHRETSA-N	-2	3	413.429	4.320	50	30		HIEAHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C)cc2)cc(Br)c1[O-]	ZINC000001248858	557251501	/nfs/dbraw/zinc/25/15/01/557251501.db2.gz	NSRVLRWXKLCRSB-DJKKODMXSA-N	-2	3	419.304	4.275	50	30		HIEAHL
O=C1c2ccc(Br)cc2[N-]/C1=C1/[N-]c2cc(Br)ccc2C1=O	ZINC000100031287	569052064	/nfs/dbraw/zinc/05/20/64/569052064.db2.gz	ZVAPIIDBWWULJN-BUHFOSPRSA-N	-2	3	420.060	4.340	50	30	in-vitro	HIEAHL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc([O-])cc1	ZINC000252630046	569311524	/nfs/dbraw/zinc/31/15/24/569311524.db2.gz	UTHLDCICZMTIBC-UHFFFAOYSA-N	-2	3	411.874	4.360	50	30		HIEAHL
CCOc1cc(Br)cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1[O-]	ZINC000000805799	557086520	/nfs/dbraw/zinc/08/65/20/557086520.db2.gz	ZOLKKVSJCDVDFH-VXLYETTFSA-N	-2	3	419.304	4.357	50	30		HIEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1	ZINC000006858594	569156505	/nfs/dbraw/zinc/15/65/05/569156505.db2.gz	DRYNNGBUJCIXDG-OALUTQOASA-N	-2	3	416.499	4.275	50	30		HIEAHL
COc1cc(-c2nc3ccccn3c2/N=C/c2cccc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000038175512	521907471	/nfs/dbraw/zinc/90/74/71/521907471.db2.gz	RDNIMCRFFFXAKI-WSDLNYQXSA-N	-2	3	404.382	4.080	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1	ZINC000102878026	560833328	/nfs/dbraw/zinc/83/33/28/560833328.db2.gz	UBTNXCWBQRHOMO-NHFXJNLRSA-N	-2	3	417.392	4.150	50	30		HIEAHL
O=S1(=O)OC(c2ccc([O-])c(Cl)c2)(c2ccc([O-])c(Cl)c2)c2ccccc21	ZINC000003861447	557501432	/nfs/dbraw/zinc/50/14/32/557501432.db2.gz	WWAABJGNHFGXSJ-UHFFFAOYSA-N	-2	3	423.273	4.415	50	30	endogenous,in-man	HIEAHL
CN(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1	ZINC000001479076	557270071	/nfs/dbraw/zinc/27/00/71/557270071.db2.gz	RZTMCUZEFDYVQG-VXLYETTFSA-N	-2	3	418.320	4.024	50	30		HIEAHL
Cc1cccc([O-])c1/N=C/c1cc(Br)c([O-])c(Br)c1[O-]	ZINC000001445066	568982193	/nfs/dbraw/zinc/98/21/93/568982193.db2.gz	LGVRDQQMUNBVPH-UBKPWBPPSA-N	-3	3	401.054	4.387	50	30		HIEAHL
CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])cc1	ZINC000002223210	569313262	/nfs/dbraw/zinc/31/32/62/569313262.db2.gz	KFLKTVNJBFCCJQ-VXLYETTFSA-N	-2	3	419.304	4.357	50	30		HIEAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=[NH+][N-]c1ccccc1C(=O)[O-])c1ccccc1	ZINC000018191903	560782062	/nfs/dbraw/zinc/78/20/62/560782062.db2.gz	YOFWUODBCOCRPQ-XTCLZLMSSA-N	-2	3	412.449	4.449	50	30		HIEAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)cc1	ZINC000006858593	569156482	/nfs/dbraw/zinc/15/64/82/569156482.db2.gz	DRYNNGBUJCIXDG-MOPGFXCFSA-N	-2	3	416.499	4.275	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)c1	ZINC000102878027	560833346	/nfs/dbraw/zinc/83/33/46/560833346.db2.gz	UBTNXCWBQRHOMO-YDJIHCHBSA-N	-2	3	417.392	4.150	50	30		HIEAHL
COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc(Br)c1[O-]	ZINC000001282666	522009422	/nfs/dbraw/zinc/00/94/22/522009422.db2.gz	UTOLQRVJNWFUSN-NVMNQCDNSA-N	-2	3	411.325	4.347	50	30		HIEAHL
CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)ccc2[O-])c1	ZINC000001246122	569282375	/nfs/dbraw/zinc/28/23/75/569282375.db2.gz	ABSGYRXSWQWTDZ-VXLYETTFSA-N	-2	3	419.304	4.357	50	30		HIEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1	ZINC000006813084	557724457	/nfs/dbraw/zinc/72/44/57/557724457.db2.gz	SHLJJBWZICOCBX-OAQYLSRUSA-N	-2	3	413.429	4.476	50	30		HIEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1	ZINC000006813084	557724458	/nfs/dbraw/zinc/72/44/58/557724458.db2.gz	SHLJJBWZICOCBX-OAQYLSRUSA-N	-2	3	413.429	4.476	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)c1	ZINC000008922946	558363221	/nfs/dbraw/zinc/36/32/21/558363221.db2.gz	WSAXDFDXEWEERN-HXUWFJFHSA-N	-2	3	417.392	4.307	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@@H]2c2ccc3ccccc3c2)c1	ZINC000013275986	558528394	/nfs/dbraw/zinc/52/83/94/558528394.db2.gz	VRVCILYMDDKZBE-NRFANRHFSA-N	-2	3	413.429	4.417	50	30		HIEAHL
CCC(=N[N-]S(=O)(=O)Cc1ccc(F)cc1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000252474752	569287999	/nfs/dbraw/zinc/28/79/99/569287999.db2.gz	LNNTZJWJSQBIGU-UHFFFAOYSA-N	-2	3	405.278	4.072	50	30		HIEAHL
Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Cc3cc(Cl)ccc3[O-])cc2)n1	ZINC000252635926	569317291	/nfs/dbraw/zinc/31/72/91/569317291.db2.gz	XCCUSEOASDERON-UHFFFAOYSA-N	-2	3	416.890	4.004	50	30		HIEAHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2C)cc(Br)c1[O-]	ZINC000001240654	557250672	/nfs/dbraw/zinc/25/06/72/557250672.db2.gz	SZATXNSPDNFDEZ-DJKKODMXSA-N	-2	3	419.304	4.275	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1	ZINC000008922941	558363121	/nfs/dbraw/zinc/36/31/21/558363121.db2.gz	WSAXDFDXEWEERN-FQEVSTJZSA-N	-2	3	417.392	4.307	50	30		HIEAHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@H]2c2ccc3ccccc3c2)c1	ZINC000013275987	558528649	/nfs/dbraw/zinc/52/86/49/558528649.db2.gz	VRVCILYMDDKZBE-OAQYLSRUSA-N	-2	3	413.429	4.417	50	30		HIEAHL
CC1(C)SC(=S)N(/N=C/c2ccccc2[O-])[C@H]1N([O-])C(=O)Nc1ccccc1	ZINC000013638819	558555305	/nfs/dbraw/zinc/55/53/05/558555305.db2.gz	KFLUGPSBBUTIJA-DORSJAEJSA-N	-2	3	416.528	4.088	50	30		HIEAHL
COc1cc(C=Nn2c(-c3ccccc3F)n[n-]c2=S)cc(Br)c1[O-]	ZINC000009463449	559075775	/nfs/dbraw/zinc/07/57/75/559075775.db2.gz	DDHSMYXINOFXSY-UFWORHAWSA-N	-2	3	423.267	4.106	50	30		HIEAHL
COc1cc(C=Nn2c(=S)[n-]nc2-c2cccc(C)c2)cc(Br)c1[O-]	ZINC000001478880	569282359	/nfs/dbraw/zinc/28/23/59/569282359.db2.gz	DYERTNZATLEXPF-DJKKODMXSA-N	-2	3	419.304	4.275	50	30		HIEAHL
CC1(C)SC(=S)N(/N=C/c2ccccc2[O-])[C@@H]1N([O-])C(=O)Nc1ccccc1	ZINC000013638817	558555301	/nfs/dbraw/zinc/55/53/01/558555301.db2.gz	KFLUGPSBBUTIJA-DDLUMYACSA-N	-2	3	416.528	4.088	50	30		HIEAHL
COc1cc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc(Br)c1[O-]	ZINC000001282667	557253554	/nfs/dbraw/zinc/25/35/54/557253554.db2.gz	UTOLQRVJNWFUSN-GIJQJNRQSA-N	-2	3	411.325	4.347	50	30		HIEAHL
Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1	ZINC000102857613	560831075	/nfs/dbraw/zinc/83/10/75/560831075.db2.gz	RMXMBBMZVGGVEK-JBCNATCCSA-N	-2	3	413.429	4.320	50	30		HIEAHL
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2)cc1	ZINC000102857613	560831076	/nfs/dbraw/zinc/83/10/76/560831076.db2.gz	RMXMBBMZVGGVEK-JBCNATCCSA-N	-2	3	413.429	4.320	50	30		HIEAHL
COc1cc(-c2nc3ccccn3c2N=Cc2cccc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000252626683	569310602	/nfs/dbraw/zinc/31/06/02/569310602.db2.gz	RDNIMCRFFFXAKI-UHFFFAOYSA-N	-2	3	404.382	4.080	50	30		HIEAHL
CCOc1cc(-c2nc3ccccn3c2/N=C/c2cc([N+](=O)[O-])ccc2[O-])ccc1[O-]	ZINC000005801167	557800152	/nfs/dbraw/zinc/80/01/52/557800152.db2.gz	NFEVHCPQFZFGEF-YDZHTSKRSA-N	-2	3	418.409	4.470	50	30		HIEAHL