smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3ccc(NC(=O)Nc4ccc5ccc(S(=O)(=O)Nc6ccc([N+](=O)[O-])c(C(=O)[O-])c6)cc5c4)cc3c2)ccc1[N+](=O)[O-]	ZINC000095540773	562755970	/nfs/dbraw/zinc/75/59/70/562755970.db2.gz	KGENZBUPAFWAPL-UHFFFAOYSA-N	-3	1	800.740	6.451	1	5		KKBFML
COc1cc2c(c(-c3cc(O)c4c([O-])c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@H](C)OC2=O	ZINC000095576059	562770512	/nfs/dbraw/zinc/77/05/12/562770512.db2.gz	GBFOEXMORHPKOK-LBPRGKRZSA-N	-2	1	572.522	5.008	1	5		KKBFML
COc1cc2c(c(-c3cc(O)c4c([O-])c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@H](C)OC2=O	ZINC000095579464	562771583	/nfs/dbraw/zinc/77/15/83/562771583.db2.gz	LERCZBSIEBJUJE-ZDUSSCGKSA-N	-2	1	586.549	5.311	1	5		KKBFML
O=c1c2c(oc([O-])c1[C@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764561	562807769	/nfs/dbraw/zinc/80/77/69/562807769.db2.gz	IRWZLCPCRDRYIO-DEOSSOPVSA-N	-2	1	524.595	5.255	1	5		KKBFML
O=S(=O)([O-])c1ccc(-c2c3ccc(n3)c(-c3ccc(S(=O)(=O)[O-])cc3)c3ccc([nH]3)c(-c3ccc(F)cc3)c3ccc(s3)c(-c3ccc(F)cc3)c3ccc2n3)cc1	ZINC000150588009	562845961	/nfs/dbraw/zinc/84/59/61/562845961.db2.gz	BZPJRBCLSSGSFD-UHFFFAOYSA-N	-2	1	827.912	11.043	1	5		KKBFML
CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5[C@@H](C)O)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000029127999	562000514	/nfs/dbraw/zinc/00/05/14/562000514.db2.gz	NLIWCEMITITMOJ-HXUWFJFHSA-N	-2	1	582.701	6.754	1	5		KKBFML
CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5[C@@H](C)O)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000029127999	562000516	/nfs/dbraw/zinc/00/05/16/562000516.db2.gz	NLIWCEMITITMOJ-HXUWFJFHSA-N	-2	1	582.701	6.754	1	5		KKBFML
COC(=O)c1c(Sc2c([O-])cc3oc4cc(C)cc(=O)c-4c([O-])c3c2C(=O)OC)c([O-])cc2oc3cc(C)cc(=O)c-3c([O-])c21	ZINC000299833771	562886263	/nfs/dbraw/zinc/88/62/63/562886263.db2.gz	IOGVVQBWHVFMKJ-UHFFFAOYSA-N	-4	1	630.583	5.369	1	5		KKBFML
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C=O)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000004887165	561695567	/nfs/dbraw/zinc/69/55/67/561695567.db2.gz	DPFLYVRCWCMRIH-UFPZPJHESA-N	-2	1	606.679	6.432	1	5		KKBFML
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O	ZINC000038154161	562067818	/nfs/dbraw/zinc/06/78/18/562067818.db2.gz	YFPRKBHRSWJRBU-HXUWFJFHSA-N	-2	1	580.685	6.834	1	5		KKBFML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O	ZINC000038154161	562067819	/nfs/dbraw/zinc/06/78/19/562067819.db2.gz	YFPRKBHRSWJRBU-HXUWFJFHSA-N	-2	1	580.685	6.834	1	5		KKBFML
O=C(Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc2c1	ZINC000049841298	562688239	/nfs/dbraw/zinc/68/82/39/562688239.db2.gz	KAKCFYXVXZIVMB-UHFFFAOYSA-N	-2	1	712.722	7.055	1	5		KKBFML
COc1cc2c(c(-c3cc(O)c4c([O-])c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@@H](C)OC2=O	ZINC000095576060	562770534	/nfs/dbraw/zinc/77/05/34/562770534.db2.gz	GBFOEXMORHPKOK-GFCCVEGCSA-N	-2	1	572.522	5.008	1	5		KKBFML
COc1cc2c(c(-c3cc(O)c4c([O-])c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@@H](C)OC2=O	ZINC000095579465	562771579	/nfs/dbraw/zinc/77/15/79/562771579.db2.gz	LERCZBSIEBJUJE-CYBMUJFWSA-N	-2	1	586.549	5.311	1	5		KKBFML
CCc1c(C)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1[nH]2)n5)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000049757197	562675668	/nfs/dbraw/zinc/67/56/68/562675668.db2.gz	RPGADSJJZKZNRJ-UHFFFAOYSA-N	-2	1	538.648	6.700	1	5		KKBFML
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000038154160	562067811	/nfs/dbraw/zinc/06/78/11/562067811.db2.gz	HBMHROCTIMYSQJ-UHFFFAOYSA-N	-2	1	566.658	6.273	1	5		KKBFML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000038154160	562067813	/nfs/dbraw/zinc/06/78/13/562067813.db2.gz	HBMHROCTIMYSQJ-UHFFFAOYSA-N	-2	1	566.658	6.273	1	5		KKBFML
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032786290	571743893	/nfs/dbraw/zinc/74/38/93/571743893.db2.gz	KECOXFKVIHSIBO-UHFFFAOYSA-N	-3	1	608.695	6.798	1	5	endogenous,in-man	KKBFML
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc([O-])c-4c(=O)c3c1OC)c([O-])c1c(=O)cc(C)oc12	ZINC000044306194	562653660	/nfs/dbraw/zinc/65/36/60/562653660.db2.gz	YVLPJBAIVAPEFU-UHFFFAOYSA-N	-2	1	570.550	5.935	1	5	in-vitro	KKBFML
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4[C@@H](C)SCC(=O)[O-])c(C)c3[C@@H](C)SCC(=O)[O-]	ZINC000095610818	562784630	/nfs/dbraw/zinc/78/46/30/562784630.db2.gz	MYBAHHUMANJQEZ-FGZHOGPDSA-N	-4	1	746.908	7.896	1	5		KKBFML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@@](C)(O)C5=CCO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000096929395	562803047	/nfs/dbraw/zinc/80/30/47/562803047.db2.gz	PEXQSWAYFRZJIX-TUMGIGBTSA-N	-2	1	596.684	5.478	1	5		KKBFML
O=C([O-])COc1c2cccc1sc1cccc(sc3cccc(sc4cccc(s2)c4[O-])c3OCC(=O)[O-])c1O	ZINC000049762056	562676330	/nfs/dbraw/zinc/67/63/30/562676330.db2.gz	ATDSIBVCKLAGIJ-UHFFFAOYSA-N	-3	1	612.728	7.694	1	5		KKBFML
O=[N+]([O-])c1cc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc([O-])c([N+](=O)[O-])c4)c4ccc(cc5ccc2[nH]5)n4)n3)ccc1[O-]	ZINC000027519646	561863116	/nfs/dbraw/zinc/86/31/16/561863116.db2.gz	VVKOFDMIVDHWDC-UHFFFAOYSA-N	-2	1	584.548	7.432	1	5		KKBFML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@](C)(O)C5=CCO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000299845696	562889536	/nfs/dbraw/zinc/88/95/36/562889536.db2.gz	PEXQSWAYFRZJIX-HPGWPXPTSA-N	-2	1	596.684	5.478	1	5		KKBFML
O=c1c2c(oc([O-])c1[C@@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764562	562807785	/nfs/dbraw/zinc/80/77/85/562807785.db2.gz	IRWZLCPCRDRYIO-XMMPIXPASA-N	-2	1	524.595	5.255	1	5		KKBFML
CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032786298	571743693	/nfs/dbraw/zinc/74/36/93/571743693.db2.gz	UHKZSWAPQUEURH-UHFFFAOYSA-N	-4	1	654.720	6.036	1	5	endogenous,in-man	KKBFML
Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5CC(=O)[O-])c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C	ZINC000032786335	574048823	/nfs/dbraw/zinc/04/88/23/574048823.db2.gz	YDYIPLSPVWGSRD-UHFFFAOYSA-N	-5	1	698.729	5.491	1	5	endogenous,in-man	KKBFML
Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032786335	574048824	/nfs/dbraw/zinc/04/88/24/574048824.db2.gz	YDYIPLSPVWGSRD-UHFFFAOYSA-N	-5	1	698.729	5.491	1	5	endogenous,in-man	KKBFML
O=P([O-])([O-])COc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000026945857	561828467	/nfs/dbraw/zinc/82/84/67/561828467.db2.gz	GDRABJKREORCGG-UHFFFAOYSA-N	-2	1	657.114	8.676	1	5		KKBFML
Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032786236	574048820	/nfs/dbraw/zinc/04/88/20/574048820.db2.gz	WBRBPZMVKKDPIT-UHFFFAOYSA-N	-4	1	654.720	6.172	1	5	endogenous,in-man	KKBFML
Cc1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032786236	574048821	/nfs/dbraw/zinc/04/88/21/574048821.db2.gz	WBRBPZMVKKDPIT-UHFFFAOYSA-N	-4	1	654.720	6.172	1	5	endogenous,in-man	KKBFML
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CC(=O)[O-])c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000032787489	571744251	/nfs/dbraw/zinc/74/42/51/571744251.db2.gz	JDRJCEDEXKHHDY-UHFFFAOYSA-N	-4	1	652.704	6.117	1	5	endogenous,in-man	KKBFML
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(CCC(=O)[O-])c4C)c(C)c3CCC(=O)[O-]	ZINC000032786264	571743915	/nfs/dbraw/zinc/74/39/15/571743915.db2.gz	WEUFSMQSXVJGBC-UHFFFAOYSA-N	-4	1	654.720	6.172	1	5	endogenous,in-man	KKBFML
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(CCC(=O)[O-])c3C	ZINC000032786264	571743917	/nfs/dbraw/zinc/74/39/17/571743917.db2.gz	WEUFSMQSXVJGBC-UHFFFAOYSA-N	-4	1	654.720	6.172	1	5	endogenous,in-man	KKBFML
CN(C)c1ccc2cc(S(=O)(=O)[N-]c3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)[O-])cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1	ZINC000084740121	562752049	/nfs/dbraw/zinc/75/20/49/562752049.db2.gz	KUAFJFYLMCTXAK-UHFFFAOYSA-N	-2	1	648.701	6.287	1	5		KKBFML
CC(C)(C)c1ccc2c(c1)-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccc(S(=O)(=O)[O-])cc15)-c1ccc(S(=O)(=O)[O-])cc1-4)c1ccc(S(=O)(=O)[O-])cc13	ZINC000096905098	562798488	/nfs/dbraw/zinc/79/84/88/562798488.db2.gz	YSOXYEQJRLACHO-UHFFFAOYSA-N	-3	1	810.852	5.907	1	5		KKBFML