smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2oc(-c3ccc(O)cc3[O-])c(CC=C(C)C)c(=O)c2c([O-])c1C=CC(C)C	ZINC000001763468	555712748	/nfs/dbraw/zinc/71/27/48/555712748.db2.gz	KRGDFVQWQJIMEK-RMKNXTFCSA-N	-2	3	436.504	5.763	40	0	endogenous,in-man	IKABHL
CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(F)cc2)C(=O)[O-])n[n-]1	ZINC000408630561	557072679	/nfs/dbraw/zinc/07/26/79/557072679.db2.gz	BUFXQFNASFTRLG-WQRHYEAKSA-N	-2	3	447.919	5.347	40	0		IKABHL
CCCc1nc(SC(=Cc2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631142	557072894	/nfs/dbraw/zinc/07/28/94/557072894.db2.gz	FFOMYHCRESNLIF-STZFKDTASA-N	-2	3	432.549	5.286	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[O-])n[n-]1	ZINC000408633184	557081772	/nfs/dbraw/zinc/08/17/72/557081772.db2.gz	WWNLEFJSAASUBK-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
CCc1nc(SC(=Cc2ccccc2OCc2cccc3ccccc32)C(=O)[O-])n[n-]1	ZINC000408633255	557081808	/nfs/dbraw/zinc/08/18/08/557081808.db2.gz	XGMYXBGOTVFKDS-STZFKDTASA-N	-2	3	431.517	5.317	40	0		IKABHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1cccc2ccccc21	ZINC000014134617	557422748	/nfs/dbraw/zinc/42/27/48/557422748.db2.gz	RIFKWVDGYVNNGS-UHFFFAOYSA-N	-2	3	440.503	5.073	40	0		IKABHL
CCCCCc1cc2cc([O-])cc(Oc3c([O-])cc(O)cc3CCCCC)c2c(=O)o1	ZINC000031162975	560090336	/nfs/dbraw/zinc/09/03/36/560090336.db2.gz	NXAFAINHPNBMLG-UHFFFAOYSA-N	-2	3	426.509	6.168	40	0	biogenic,in-vitro	IKABHL
CCc1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000035147322	555907187	/nfs/dbraw/zinc/90/71/87/555907187.db2.gz	IDFKSAPYOGZHOE-RUZDIDTESA-N	-2	3	437.499	5.396	40	0		IKABHL
CCc1ccc([C@@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000035147322	555907190	/nfs/dbraw/zinc/90/71/90/555907190.db2.gz	IDFKSAPYOGZHOE-RUZDIDTESA-N	-2	3	437.499	5.396	40	0		IKABHL
COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)cc(Br)c1[O-]	ZINC000408993922	556709505	/nfs/dbraw/zinc/70/95/05/556709505.db2.gz	XOAJOVBFYYUNST-UHFFFAOYSA-N	-2	3	435.343	5.200	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(Sc3nc4ccccc4s3)o2)C(=O)[O-])n[n-]1	ZINC000408631353	557072952	/nfs/dbraw/zinc/07/29/52/557072952.db2.gz	HXWILJGKIAIALM-UVTDQMKNSA-N	-2	3	444.563	5.329	40	0		IKABHL
CCCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])n[n-]1	ZINC000408631674	557073304	/nfs/dbraw/zinc/07/33/04/557073304.db2.gz	LEKSUNCTJQQHQX-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
CCn1c(S/C(=C\c2cc(Cl)ccc2[O-])C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408635158	557076826	/nfs/dbraw/zinc/07/68/26/557076826.db2.gz	XKLHBMJYFNXCBJ-YBEGLDIGSA-N	-2	3	436.320	5.195	40	0		IKABHL
COc1ccc(-c2cc(-c3cc(C)cc(Cl)c3[O-])nc3[n-]c(=S)[nH]c(=S)c32)cc1	ZINC000001644476	555708284	/nfs/dbraw/zinc/70/82/84/555708284.db2.gz	AWGUWGKIKFSCIV-UHFFFAOYSA-N	-2	3	441.965	6.360	40	0		IKABHL
CCc1nc(SC(=Cc2cn(Cc3cccc(Cl)c3)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631906	556003637	/nfs/dbraw/zinc/00/36/37/556003637.db2.gz	NDOHNXPSJXQQTF-ODLFYWEKSA-N	-2	3	438.940	5.241	40	0		IKABHL
CCCc1nc(SC(=Cc2c3cc(OC)ccc3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000408633082	556007272	/nfs/dbraw/zinc/00/72/72/556007272.db2.gz	VUKYBROFYOSVBR-UYRXBGFRSA-N	-2	3	434.521	5.132	40	0		IKABHL
CCCc1nc(SC(=Cc2ccccc2OCc2cccc3ccccc32)C(=O)[O-])n[n-]1	ZINC000408631443	557073279	/nfs/dbraw/zinc/07/32/79/557073279.db2.gz	JDTGTAREBGACIS-JCMHNJIXSA-N	-2	3	445.544	5.707	40	0		IKABHL
CCCc1nc(SC(=Cc2c3cccc(OC)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000408631588	557073331	/nfs/dbraw/zinc/07/33/31/557073331.db2.gz	KMLGAESAMTYYDE-AQTBWJFISA-N	-2	3	434.521	5.132	40	0		IKABHL
Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[n-]2)cc1C(=O)[O-]	ZINC000095921139	563195045	/nfs/dbraw/zinc/19/50/45/563195045.db2.gz	FHWSAZXFPUMKFL-UHFFFAOYSA-N	-2	3	431.879	6.174	40	0	in-vitro	IKABHL
Cc1ccc(Oc2nc3cc(Cl)c(-c4ccc5c(ccn5C)c4)cc3[n-]2)cc1C(=O)[O-]	ZINC000095921139	563195046	/nfs/dbraw/zinc/19/50/46/563195046.db2.gz	FHWSAZXFPUMKFL-UHFFFAOYSA-N	-2	3	431.879	6.174	40	0	in-vitro	IKABHL
C/C=C(/C)c1c(Cl)c([O-])c(C)c2c1Oc1c(Cl)c([O-])c(Cl)c(C)c1C(=O)O2	ZINC000031164252	291393753	/nfs/dbraw/zinc/39/37/53/291393753.db2.gz	XEQDVQKKHOQZEP-WAYWQWQTSA-N	-2	3	429.683	6.423	40	0	biogenic,in-vitro	IKABHL
CCc1nc(SC(=Cc2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])n[n-]1	ZINC000408631432	556002914	/nfs/dbraw/zinc/00/29/14/556002914.db2.gz	IUBRTCAWVKLOJV-STZFKDTASA-N	-2	3	431.517	5.317	40	0		IKABHL
CCc1nc(SC(=Cc2c(C)n(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408632429	557073669	/nfs/dbraw/zinc/07/36/69/557073669.db2.gz	PUTBUZHGDUYWRO-NDENLUEZSA-N	-2	3	436.512	5.035	40	0		IKABHL
COc1cc2oc(-c3ccc(O)cc3[O-])c(CC=C(C)C)c(=O)c2c([O-])c1C=CC(C)C	ZINC000005353616	556047308	/nfs/dbraw/zinc/04/73/08/556047308.db2.gz	KRGDFVQWQJIMEK-TWGQIWQCSA-N	-2	3	436.504	5.763	40	0		IKABHL
CCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c12	ZINC000014718753	556435516	/nfs/dbraw/zinc/43/55/16/556435516.db2.gz	HTVCZGDEKPMUHH-VJSYINPZSA-N	-2	3	440.580	6.621	40	0	biogenic,in-vitro	IKABHL
Cc1ccc(S(=O)(=O)C(Cc2cc(Cl)cc(Cl)c2[O-])=C([O-])c2ccccc2)cc1	ZINC000016940400	556649260	/nfs/dbraw/zinc/64/92/60/556649260.db2.gz	BGCMQBUGXHYPCK-HXUWFJFHSA-N	-2	3	449.355	5.275	40	0		IKABHL
CCCc1nc(SC(=Cc2c3cc(C)cc(C)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1	ZINC000408631444	557073269	/nfs/dbraw/zinc/07/32/69/557073269.db2.gz	JEKNYMLOKRECHD-UYRXBGFRSA-N	-2	3	432.549	5.740	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])n[n-]1	ZINC000408631937	557073289	/nfs/dbraw/zinc/07/32/89/557073289.db2.gz	NKLZMTICERCWPD-JCMHNJIXSA-N	-2	3	445.544	5.707	40	0		IKABHL
CCc1nc(SC(=Cc2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])n[n-]1	ZINC000408631490	557073319	/nfs/dbraw/zinc/07/33/19/557073319.db2.gz	JONGSKJCQXEVPX-STZFKDTASA-N	-2	3	431.517	5.317	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)[O-])n[n-]1	ZINC000408633478	557082162	/nfs/dbraw/zinc/08/21/62/557082162.db2.gz	YWMYMHYFDSZJSP-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
COc1c2c(c(CC=C(C)C)c3oc(=O)c(-c4ccc([O-])cc4)c([O-])c13)OC(C)(C)C=C2	ZINC000004175461	562942550	/nfs/dbraw/zinc/94/25/50/562942550.db2.gz	QKTFIWUHGFCLHF-UHFFFAOYSA-N	-2	3	434.488	5.573	40	0		IKABHL
C/C=C(\C)c1cc(OC(=O)c2c(O)c(C)c([O-])cc2/C(C)=C\C)c(C)c(O)c1C(=O)[O-]	ZINC000039559955	291393749	/nfs/dbraw/zinc/39/37/49/291393749.db2.gz	LFTHRDXERPBJOF-NTLHZVPKSA-N	-2	3	426.465	5.184	40	0	biogenic,in-vitro	IKABHL
CCCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)[O-])n[n-]1	ZINC000408630746	556001753	/nfs/dbraw/zinc/00/17/53/556001753.db2.gz	CKACAFOSEIGATB-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
CCc1nc(SC(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408630947	556002094	/nfs/dbraw/zinc/00/20/94/556002094.db2.gz	DXJAWUFLWXBCTD-ODLFYWEKSA-N	-2	3	438.940	5.241	40	0		IKABHL
CCCc1nc(SC(=Cc2c(OCc3ccccc3)ccc3ccccc32)C(=O)[O-])n[n-]1	ZINC000408631139	556002577	/nfs/dbraw/zinc/00/25/77/556002577.db2.gz	FDTPRHGOUVEIGL-JCMHNJIXSA-N	-2	3	445.544	5.707	40	0		IKABHL
O=C([O-])C(=Cc1cc(Cl)cc(Cl)c1[O-])Sc1nc(-c2ccc(Cl)cc2)n[nH]1	ZINC000408632039	556003935	/nfs/dbraw/zinc/00/39/35/556003935.db2.gz	CTJQHXLIWHQKBR-MLPAPPSSSA-N	-2	3	442.711	5.355	40	0		IKABHL
CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c(C/C=C(\C)CCC=C(C)C)c([O-])c12	ZINC000014718751	556435540	/nfs/dbraw/zinc/43/55/40/556435540.db2.gz	HTVCZGDEKPMUHH-KJCUYJGMSA-N	-2	3	440.580	6.621	40	0	biogenic,in-vitro	IKABHL
CCc1nc(SC(=Cc2c(C)n(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631437	557073202	/nfs/dbraw/zinc/07/32/02/557073202.db2.gz	IZWWNTLKBNDUGI-NDENLUEZSA-N	-2	3	436.512	5.035	40	0		IKABHL
CCc1nc(SC(=Cc2ccc(OCc3cccc4ccccc43)cc2)C(=O)[O-])n[n-]1	ZINC000408633205	557081791	/nfs/dbraw/zinc/08/17/91/557081791.db2.gz	XBPZEQBFBDDZIM-STZFKDTASA-N	-2	3	431.517	5.317	40	0		IKABHL
CCCc1nc(SC(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])n[n-]1	ZINC000408633358	557082187	/nfs/dbraw/zinc/08/21/87/557082187.db2.gz	XXTTXRIXSLJMJA-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
Cc1ccc(S(=O)(=O)C(Cc2cc(Cl)cc(Cl)c2[O-])=C([O-])c2ccccc2)cc1	ZINC000001582528	555704282	/nfs/dbraw/zinc/70/42/82/555704282.db2.gz	BGCMQBUGXHYPCK-FQEVSTJZSA-N	-2	3	449.355	5.275	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(-c3ccc(C)cc3Br)o2)C(=O)[O-])n[n-]1	ZINC000408630786	556001718	/nfs/dbraw/zinc/00/17/18/556001718.db2.gz	CPCRIHUJXWKZSS-YBEGLDIGSA-N	-2	3	448.342	5.306	40	0		IKABHL
CCc1nc(SC(=Cc2c(OCc3ccccc3F)ccc3ccccc32)C(=O)[O-])n[n-]1	ZINC000408630932	556002005	/nfs/dbraw/zinc/00/20/05/556002005.db2.gz	DSPASOPTMDTXTJ-BKUYFWCQSA-N	-2	3	449.507	5.456	40	0		IKABHL
CCc1nc(SC(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631525	556003285	/nfs/dbraw/zinc/00/32/85/556003285.db2.gz	JZGFKGSHZRBTJW-ODLFYWEKSA-N	-2	3	438.940	5.241	40	0		IKABHL
O=C(Nc1ccc(NC(=O)c2ccc3ccccc3c2[O-])cc1)c1ccc2ccccc2c1[O-]	ZINC000016526029	556614381	/nfs/dbraw/zinc/61/43/81/556614381.db2.gz	HVNDDKMMPYPWHS-UHFFFAOYSA-N	-2	3	448.478	5.909	40	0		IKABHL
CCCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)[O-])n[n-]1	ZINC000408630742	557072566	/nfs/dbraw/zinc/07/25/66/557072566.db2.gz	CHOKNENQNSVLHI-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
CCCc1nc(SC(=Cc2cccc(OCc3cccc4ccccc43)c2)C(=O)[O-])n[n-]1	ZINC000408631322	557072929	/nfs/dbraw/zinc/07/29/29/557072929.db2.gz	HMIRBHPRVRZTFQ-JCMHNJIXSA-N	-2	3	445.544	5.707	40	0		IKABHL
CCCc1nc(SC(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[n-]1	ZINC000408631427	557072979	/nfs/dbraw/zinc/07/29/79/557072979.db2.gz	ISUZHDIWMLMVJU-NDENLUEZSA-N	-2	3	436.512	5.117	40	0		IKABHL
CCc1ccc([C@H]2c3c(-c4ccc(C)cc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000035147324	555907471	/nfs/dbraw/zinc/90/74/71/555907471.db2.gz	IDFKSAPYOGZHOE-VWLOTQADSA-N	-2	3	437.499	5.396	40	0		IKABHL
CCc1ccc([C@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000035147324	555907476	/nfs/dbraw/zinc/90/74/76/555907476.db2.gz	IDFKSAPYOGZHOE-VWLOTQADSA-N	-2	3	437.499	5.396	40	0		IKABHL
O=C([O-])c1ccc(-c2ccc(/C=C3/[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)cc1Cl	ZINC000409231131	557057254	/nfs/dbraw/zinc/05/72/54/557057254.db2.gz	HTZYESFLAVDHNR-LICLKQGHSA-N	-2	3	443.242	5.049	40	0		IKABHL
CCCc1nc(SC(=Cc2ccccc2OCc2ccccc2Cl)C(=O)[O-])n[n-]1	ZINC000408631303	557072971	/nfs/dbraw/zinc/07/29/71/557072971.db2.gz	HFNYPWZPSFROPE-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL
CCCc1nc(SC(=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])n[n-]1	ZINC000408632893	557081395	/nfs/dbraw/zinc/08/13/95/557081395.db2.gz	UTXIBXDRQZROHK-PDGQHHTCSA-N	-2	3	429.929	5.207	40	0		IKABHL