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)=CCOc1ccc(-c2coc3cc4c(c([O-])c3c2=O)C=CC(C)(C)O4)cc1	ZINC000005601502	560202533	/nfs/dbraw/zinc/20/25/33/560202533.db2.gz	OHVOXMFXCZKNPR-UHFFFAOYSA-N	-1	3	404.462	5.695	1	0	biogenic,in-vitro	HKAFHM
CC[C@@H](C)C(=O)c1c([O-])c(C)c(OC/C=C(\C)CCC=C(C)C)c(C(C)=O)c1O	ZINC000013307226	291292473	/nfs/dbraw/zinc/29/24/73/291292473.db2.gz	SLMXSSJVARUOAM-ASNKMWSDSA-N	-1	3	402.531	5.909	1	0	biogenic,in-vitro	HKAFHM
COc1cccc2cc(C)c(-c3c(OC)cc(OC)c4c3C[C@H](C)N=C4C)c([O-])c21	ZINC000013359329	560214955	/nfs/dbraw/zinc/21/49/55/560214955.db2.gz	QGIHYQPVZRSTNP-AWEZNQCLSA-N	-1	3	405.494	5.300	1	0	in-vitro	HKAFHM
COc1cccc2cc(C)c(-c3c(OC)cc(OC)c4c3C[C@@H](C)N=C4C)c([O-])c21	ZINC000013359332	291294363	/nfs/dbraw/zinc/29/43/63/291294363.db2.gz	QGIHYQPVZRSTNP-CQSZACIVSA-N	-1	3	405.494	5.300	1	0	biogenic,in-vitro	HKAFHM
COc1cccc2cc(C)c(-c3c(OC)cc4c(c3OC)C(C)=N[C@@H](C)C4)c([O-])c21	ZINC000013359350	291294804	/nfs/dbraw/zinc/29/48/04/291294804.db2.gz	CESMSNGGFQBVOV-AWEZNQCLSA-N	-1	3	405.494	5.300	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1c([O-])c2c(c3c1OC(C)(C)C=C3)O[C@H](c1ccc(O)cc1)CC2=O	ZINC000013382489	560104460	/nfs/dbraw/zinc/10/44/60/560104460.db2.gz	TXWYWZHIUMRYOS-FQEVSTJZSA-N	-1	3	406.478	5.497	1	0	endogenous,in-man	HKAFHM
CC(C)=CCc1cc(-c2coc3cc4c(c([O-])c3c2=O)C=CC(C)(C)O4)ccc1O	ZINC000013385406	291287133	/nfs/dbraw/zinc/28/71/33/291287133.db2.gz	MSKODIWLGXEVTN-UHFFFAOYSA-N	-1	3	404.462	5.564	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1cc(-c2coc3cc4c(c(=O)c-3c2[O-])C=CC(C)(C)O4)ccc1O	ZINC000013385406	291287136	/nfs/dbraw/zinc/28/71/36/291287136.db2.gz	MSKODIWLGXEVTN-UHFFFAOYSA-N	-1	3	404.462	5.564	1	0	biogenic,in-vitro	HKAFHM
COc1c([O-])cc2oc(-c3cc(O)cc(O)c3)cc2c1C/C=C(\C)CCC=C(C)C	ZINC000014610512	291293627	/nfs/dbraw/zinc/29/36/27/291293627.db2.gz	WLJKBVCQTOXSPP-LZYBPNLTSA-N	-1	3	408.494	6.460	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1c2c(c([O-])c3c1O[C@H](c1c(O)cccc1O)CC3=O)C=CC(C)(C)O2	ZINC000014618619	291286746	/nfs/dbraw/zinc/28/67/46/291286746.db2.gz	WHHZACYYTYNGSW-IBGZPJMESA-N	-1	3	422.477	5.203	1	0	biogenic,in-vitro	HKAFHM
COc1c(CC=C(C)C)c2c(c3occ(-c4ccc([O-])cc4)c(=O)c13)C=CC(C)(C)O2	ZINC000014618654	291293634	/nfs/dbraw/zinc/29/36/34/291293634.db2.gz	OUZCFMSJGDEXRT-UHFFFAOYSA-N	-1	3	418.489	5.867	1	0	biogenic,in-vitro	HKAFHM
CC1(C)CCc2cc([C@H]3CC(=O)c4c([O-])c5c(cc4O3)OC(C)(C)CC5)ccc2O1	ZINC000014637370	291289465	/nfs/dbraw/zinc/28/94/65/291289465.db2.gz	QSAGUVMYNHRPAW-LJQANCHMSA-N	-1	3	408.494	5.306	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1cc(-c2coc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)ccc1O	ZINC000014692098	291287089	/nfs/dbraw/zinc/28/70/89/291287089.db2.gz	ICIKOMSKEPJTII-UHFFFAOYSA-N	-1	3	404.462	5.564	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1cc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(C)(C)C=C4)ccc1O	ZINC000014692098	291287091	/nfs/dbraw/zinc/28/70/91/291287091.db2.gz	ICIKOMSKEPJTII-UHFFFAOYSA-N	-1	3	404.462	5.564	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCOc1cc([O-])c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1O)CC2=O	ZINC000014762620	560225793	/nfs/dbraw/zinc/22/57/93/560225793.db2.gz	SXRPAWKWQUYIOI-QHCPKHFHSA-N	-1	3	424.493	5.364	1	0	in-vitro	HKAFHM
CC(C)=CCOc1cc([O-])c2c(c1CC=C(C)C)O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000014762622	560225788	/nfs/dbraw/zinc/22/57/88/560225788.db2.gz	SXRPAWKWQUYIOI-HSZRJFAPSA-N	-1	3	424.493	5.364	1	0	in-vitro	HKAFHM
COc1c(CC=C(C)C)c(O)cc2c1-c1oc3cc([O-])c(CC=C(C)C)cc3c1CO2	ZINC000014781059	291293594	/nfs/dbraw/zinc/29/35/94/291293594.db2.gz	CBPFOSMNDISZLV-UHFFFAOYSA-N	-1	3	420.505	6.429	1	0	biogenic,in-vitro	HKAFHM
CC1(C)C=Cc2cc(-c3coc4cc5c(c([O-])c4c3=O)C=CC(C)(C)O5)ccc2O1	ZINC000014825188	291288700	/nfs/dbraw/zinc/28/87/00/291288700.db2.gz	IDCBSMFPUHMLOY-UHFFFAOYSA-N	-1	3	402.446	5.534	1	0	biogenic,in-vitro	HKAFHM
O=C(CCCCCCCCCCc1c(O)cccc1O)c1c(O)cc([O-])cc1O	ZINC000015113879	291298378	/nfs/dbraw/zinc/29/83/78/291298378.db2.gz	FYQJQTJFCKNRBH-UHFFFAOYSA-N	-1	3	402.487	5.151	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCc1c2c(c([O-])c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2	ZINC000034165799	291286735	/nfs/dbraw/zinc/28/67/35/291286735.db2.gz	PDTJZCUQXSFLDW-FQEVSTJZSA-N	-1	3	406.478	5.497	1	0	biogenic,in-vitro	HKAFHM
O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2-c2ccccc2)[nH]c2ccc(O)cc21	ZINC000034804021	581098114	/nfs/dbraw/zinc/09/81/14/581098114.db2.gz	ZGZKTZCGFRZSSF-UHFFFAOYSA-N	-1	3	404.425	5.244	1	0		HKAFHM
[O-]c1cccc2c1Oc1cccc(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CC2	ZINC000040393727	291299295	/nfs/dbraw/zinc/29/92/95/291299295.db2.gz	NTXTVDLVUWOMKO-UHFFFAOYSA-N	-1	3	424.496	6.566	1	0	biogenic,in-vitro	HKAFHM
O=C([O-])c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1	ZINC000040934196	581099799	/nfs/dbraw/zinc/09/97/99/581099799.db2.gz	ICSHSIDUJOXXOT-UHFFFAOYSA-N	-1	3	402.494	5.254	1	0		HKAFHM
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(cc2O1)OC[C@@H](c1ccc(O)cc1O)C3=O	ZINC000059729244	291285244	/nfs/dbraw/zinc/28/52/44/291285244.db2.gz	CSZKAJDXUNNJKV-AVRWGWEMSA-N	-1	3	422.477	5.073	1	0	biogenic,in-vitro	HKAFHM
[O-]c1ccc2cc1Oc1ccc(cc1)CCc1ccc(c(O)c1)-c1c(O)cccc1CC2	ZINC000085948775	291298829	/nfs/dbraw/zinc/29/88/29/291298829.db2.gz	ZKRAPLUKBRYFFL-UHFFFAOYSA-N	-1	3	424.496	6.147	1	0	biogenic,in-vitro	HKAFHM
COc1cccc2cc(C)c([C@H]3C(OC)=CC4=C(C(C)=N[C@@H](C)C4)[C@@H]3OC)c([O-])c21	ZINC000095486021	291293072	/nfs/dbraw/zinc/29/30/72/291293072.db2.gz	DKQZXYATHVVDTH-NRSLUSSRSA-N	-1	3	407.510	5.055	1	0	biogenic,in-vitro	HKAFHM
COc1cccc2cc(C)c(-c3c(OC)cc4cc(C)nc(C)c4c3OC)c([O-])c21	ZINC000095486218	291294783	/nfs/dbraw/zinc/29/47/83/291294783.db2.gz	JHNOOQUNOVQXIS-UHFFFAOYSA-N	-1	3	403.478	5.712	1	0	biogenic,in-vitro	HKAFHM
COc1cccc2c1c(OC)cc([O-])c2-c1c(OC)cc2c(c1OC)C(C)=N[C@@H](C)C2	ZINC000095909460	291294793	/nfs/dbraw/zinc/29/47/93/291294793.db2.gz	CLRLXEFRRVACNF-ZDUSSCGKSA-N	-1	3	421.493	5.000	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCCCc1c([O-])ccc2c1O[C@@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O	ZINC000095911417	291285003	/nfs/dbraw/zinc/28/50/03/291285003.db2.gz	GMOCXMGQQZXIKU-RUZDIDTESA-N	-1	3	418.533	6.572	1	0	biogenic,in-vitro	HKAFHM
CC(C)=CCC[C@]1(C)C=Cc2cc3oc4c(c3c([O-])c2O1)COc1cc(O)ccc1-4	ZINC000095912798	291285257	/nfs/dbraw/zinc/28/52/57/291285257.db2.gz	QATWTDFKCQHTAE-RUZDIDTESA-N	-1	3	404.462	6.314	1	0	biogenic,in-vitro	HKAFHM
[O-]c1ccc2cc1Oc1cccc(c1)CCc1cc(O)ccc1-c1ccc(cc1O)CC2	ZINC000095914856	291298875	/nfs/dbraw/zinc/29/88/75/291298875.db2.gz	HZJISEAKFQACIJ-UHFFFAOYSA-N	-1	3	424.496	6.147	1	0	biogenic,in-vitro	HKAFHM
COc1ccc(-c2coc3c4c(c(CC=C(C)C)c([O-])c3c2=O)OC(C)(C)C=C4)cc1	ZINC000002554939	560187724	/nfs/dbraw/zinc/18/77/24/560187724.db2.gz	LDARSRVDRQBFHA-UHFFFAOYSA-N	-1	3	418.489	5.867	3	0	in-vitro	HKAFHM
COc1ccc(-c2coc3c4c(c(CC=C(C)C)c(=O)c-3c2[O-])OC(C)(C)C=C4)cc1	ZINC000002554939	560187725	/nfs/dbraw/zinc/18/77/25/560187725.db2.gz	LDARSRVDRQBFHA-UHFFFAOYSA-N	-1	3	418.489	5.867	3	0	in-vitro	HKAFHM