smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cc(Sc3ncnc4nc[nH]c43)c([O-])c3ccccc23)cc1	ZINC000103267376	562822398	/nfs/dbraw/zinc/82/23/98/562822398.db2.gz	IJDXTLPHQZHCEW-UHFFFAOYSA-N	-2	1	505.625	5.461	1	10		KKCFML
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CNc3ccc(CCNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2	ZINC000026989242	561832231	/nfs/dbraw/zinc/83/22/31/561832231.db2.gz	IUTJWVIQZVFQDK-JKRTZJKASA-N	-2	1	674.791	6.789	1	10		KKCFML
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CNc3ccc(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2	ZINC000026994768	561833140	/nfs/dbraw/zinc/83/31/40/561833140.db2.gz	NFMNMFLGEFCFBJ-AZVHLAMKSA-N	-2	1	646.737	7.069	1	10		KKCFML
Cc1ccccc1NN=C1C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])C(=NNc3ccc5cc(S(=O)(=O)[O-])ccc5c3)C4=O)cc2C=C1S(=O)(=O)[O-]	ZINC000169326246	562857738	/nfs/dbraw/zinc/85/77/38/562857738.db2.gz	MTYFLWBSAJJYJS-CHQNLTHESA-N	-3	1	856.873	9.081	1	10		KKCFML
Cc1cc(O)c2c(=O)c3c([O-])c([C@@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c87)c65	ZINC000085637240	571786441	/nfs/dbraw/zinc/78/64/41/571786441.db2.gz	ROFJUMITFMRBRF-HOTGVXAUSA-N	-2	1	670.718	6.710	1	10	endogenous,in-man	KKCFML
COc1c(O)c(=O)c2c([O-])c3c([O-])cccc3oc-2c1-c1ccc(CC=C(C)C)c2oc3cc4c(cc3c(=O)c12)OC(C)(C)C=C4	ZINC000085802256	565169887	/nfs/dbraw/zinc/16/98/87/565169887.db2.gz	SXUKJQYYMVBYFN-UHFFFAOYSA-N	-2	1	618.638	7.691	1	10	biogenic,in-vitro	KKCFML
[O-]c1c(O)cc(Cc2cc(Br)c([O-])c(Br)c2Br)c(Br)c1Br	ZINC000096270789	562793382	/nfs/dbraw/zinc/79/33/82/562793382.db2.gz	AGJKJTVMEUAIPC-UHFFFAOYSA-N	-2	1	610.716	6.207	1	10		KKCFML
Cc1cc(O)c2c(=O)c3c([O-])c([C@H]4CCCC[NH2+]4)c([O-])c4c5c([O-])c([C@H]6CCCC[NH2+]6)c([O-])c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c87)c65	ZINC000085637247	571786379	/nfs/dbraw/zinc/78/63/79/571786379.db2.gz	ROFJUMITFMRBRF-HZPDHXFCSA-N	-2	1	670.718	6.710	1	10	endogenous,in-man	KKCFML
O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc3cc(S(=O)(=O)[O-])ccc3c1)C2=O	ZINC000169723341	562871322	/nfs/dbraw/zinc/87/13/22/562871322.db2.gz	NWOCDYDZTXIFOD-IZRQRQPJSA-N	-3	1	842.846	8.772	1	10		KKCFML
O=C([O-])CSc1cc([N-]S(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O	ZINC000169348346	562862143	/nfs/dbraw/zinc/86/21/43/562862143.db2.gz	KLSYTKGODWWAFP-UHFFFAOYSA-N	-2	1	501.532	5.468	1	10		KKCFML
CCOc1ccc2nc(Sc3ccc([N-]S(=O)(=O)c4cc(Cl)cc(Cl)c4[O-])cc3)sc2c1	ZINC000026568773	561797671	/nfs/dbraw/zinc/79/76/71/561797671.db2.gz	AKFBQSJHYZJFIG-UHFFFAOYSA-N	-2	1	527.476	6.659	1	10		KKCFML
Cc1cc2nc(-c3cc(Br)ccc3[O-])c(-c3cc(Br)ccc3[O-])nc2cc1C	ZINC000045209973	562659294	/nfs/dbraw/zinc/65/92/94/562659294.db2.gz	WLQMBQKHRGZFRI-UHFFFAOYSA-N	-2	1	500.190	6.517	1	10		KKCFML
Cc1cccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccc6cc(S(=O)(=O)[O-])ccc6c4)C5=O)cc3C=C2S(=O)(=O)[O-])c1	ZINC000169289558	562851740	/nfs/dbraw/zinc/85/17/40/562851740.db2.gz	JHNPNFGCYLLNGG-CHQNLTHESA-N	-3	1	856.873	9.081	1	10		KKCFML
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CNc3ccc(NC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)nc3)c1O2	ZINC000026982943	561831501	/nfs/dbraw/zinc/83/15/01/561831501.db2.gz	FCTMSGFPVQKWCL-YGRUTGNNSA-N	-2	1	647.725	6.464	1	10		KKCFML
CCCN(Cc1ccc(NCc2c([O-])cc(C)c3c2Oc2c(C(=O)[O-])cc(OC)c(C)c2OC3=O)cc1)C(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C	ZINC000027078827	561834660	/nfs/dbraw/zinc/83/46/60/561834660.db2.gz	ITMWQZYMPQUEHR-WCFYSQIESA-N	-2	1	702.845	7.869	1	10		KKCFML
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CNc3ccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)c1O2	ZINC000027078652	561834650	/nfs/dbraw/zinc/83/46/50/561834650.db2.gz	KXFRCZQAHKMJSF-ZIXYTPEYSA-N	-2	1	660.764	6.746	1	10		KKCFML
Nc1ccc2c(c1)cc(O)c(N=Nc1ccc(-c3ccc(N=Nc4c(O)c5c(N)cc(S(=O)(=O)[O-])cc5cc4S(=O)(=O)[O-])cc3)cc1)c2S(=O)(=O)[O-]	ZINC000095535763	562753797	/nfs/dbraw/zinc/75/37/97/562753797.db2.gz	LALBWRUYOHUXSH-ATXIYDNESA-N	-3	1	764.776	6.807	1	10		KKCFML
COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccc(OC)cc4)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1	ZINC000299829715	562884954	/nfs/dbraw/zinc/88/49/54/562884954.db2.gz	HWNXAJFCFCOXRG-VAWYXSNFSA-N	-2	1	562.022	5.452	1	10		KKCFML
COc1cc(C(=O)[O-])c2c(c1C)OC(=O)c1c(C)cc([O-])c(CNc3cccc(CNC(=O)CO[C@@H]4C[C@H](C)CC[C@H]4C(C)C)c3)c1O2	ZINC000027073450	561833831	/nfs/dbraw/zinc/83/38/31/561833831.db2.gz	IHUHDRWAJYRTGK-ZIXYTPEYSA-N	-2	1	660.764	6.746	1	10		KKCFML