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)C1=C(Cc2ccccc2)C(=O)O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000005732392 210179877 /nfs/dbraw/zinc/17/98/77/210179877.db2.gz FJCMKDBQNWQPBT-UNOMPAQXSA-N -1 1 354.833 5.139 1 0 FKAFMM CC[C@@H](c1cc(=O)[n-]c(SC(C)C)n1)c1c(Cl)cccc1Cl ZINC000005885154 204229511 /nfs/dbraw/zinc/22/95/11/204229511.db2.gz GSMFVCCZBREOAI-JTQLQIEISA-N -1 1 357.306 5.119 1 0 FKAFMM CC[C@H](c1cc(=O)[n-]c(SC(C)C)n1)c1c(Cl)cccc1Cl ZINC000005885805 204229077 /nfs/dbraw/zinc/22/90/77/204229077.db2.gz GSMFVCCZBREOAI-SNVBAGLBSA-N -1 1 357.306 5.119 1 0 FKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2ccoc21 ZINC000013303769 210180635 /nfs/dbraw/zinc/18/06/35/210180635.db2.gz MXJNLOCPZJNQMY-IBGZPJMESA-N -1 1 364.397 5.059 1 0 in-vivo FKAFMM O=C1[N-]C(=O)C(=Cc2cc(-c3ccccc3)c(O)c(-c3ccccc3)c2)S1 ZINC000013734217 207481558 /nfs/dbraw/zinc/48/15/58/207481558.db2.gz OHUUWMIAGBHVMQ-UYRXBGFRSA-N -1 1 373.433 5.050 1 0 FKAFMM CC(C)C[C@H](SC1CCCCC1)c1c([O-])cc(-c2ccccc2)oc1=O ZINC000013740581 211056062 /nfs/dbraw/zinc/05/60/62/211056062.db2.gz WSMLOMCZUGUJEP-FQEVSTJZSA-N -1 1 372.530 6.166 1 0 FKAFMM CCCCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000014255024 220120844 /nfs/dbraw/zinc/12/08/44/220120844.db2.gz KSYKSTOPPDEULS-UHFFFAOYSA-N -1 1 358.290 5.137 1 0 FKAFMM CC[C@@H](C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1 ZINC000014255030 211089151 /nfs/dbraw/zinc/08/91/51/211089151.db2.gz BEWFEAZQVVASGK-LLVKDONJSA-N -1 1 358.290 5.308 1 0 FKAFMM CC(C)CCCCCCCCCCCCCCCc1c([O-])ccoc1=O ZINC000014490280 571709934 /nfs/dbraw/zinc/70/99/34/571709934.db2.gz XEKYYIHOWASTHE-UHFFFAOYSA-N -1 1 364.570 7.005 1 0 endogenous,in-man FKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])cc(O)c(C(C)=O)c1O ZINC000015214307 220149012 /nfs/dbraw/zinc/14/90/12/220149012.db2.gz NUSMNXVXTBPRRY-JTCWOHKRSA-N -1 1 372.505 5.968 1 0 FKAFMM O=C1[N-]C(=O)C(=Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)S1 ZINC000028703304 220580380 /nfs/dbraw/zinc/58/03/80/220580380.db2.gz JXHJMADCEAOPJG-VGOFMYFVSA-N -1 1 366.225 5.110 1 0 FKAFMM Cc1cccc(C)c1-n1[n-]c(CC(c2ccccc2)c2ccccc2)cc1=O ZINC000040620282 208258431 /nfs/dbraw/zinc/25/84/31/208258431.db2.gz QZTNQHCGTUUGHN-UHFFFAOYSA-N -1 1 368.480 5.618 1 0 FKAFMM COc1cc(/C(F)=C/c2cc3sccc3c([O-])c2)cc(OC)c1OC ZINC000040879191 205083840 /nfs/dbraw/zinc/08/38/40/205083840.db2.gz JUIMHHKELVWZEV-NSIKDUERSA-N -1 1 360.406 5.100 1 0 FKAFMM O=C(Nc1ccccc1)c1cc2cc(-c3cccc(O)c3)ccc2cc1[O-] ZINC000040879320 205083737 /nfs/dbraw/zinc/08/37/37/205083737.db2.gz HEWIHYKATGWOKZ-UHFFFAOYSA-N -1 1 355.393 5.170 1 0 FKAFMM O=C(c1ccc(-c2ccc([O-])c(C(F)(F)F)c2)s1)c1cccc(O)c1 ZINC000064446915 212036458 /nfs/dbraw/zinc/03/64/58/212036458.db2.gz KEJQMTAEAKWJLB-UHFFFAOYSA-N -1 1 364.344 5.076 1 0 FKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc([O-])cc(O)c1C(C)=O ZINC000064516526 212038760 /nfs/dbraw/zinc/03/87/60/212038760.db2.gz XRLZHLYONCGDLT-VZRGJMDUSA-N -1 1 372.505 6.098 1 0 FKAFMM O=C([N-][C@@H](c1ccccc1)[C@H]1CCCC=C1c1ccccc1)C(F)(F)F ZINC000066129638 205363668 /nfs/dbraw/zinc/36/36/68/205363668.db2.gz MIEXQAFUMNDJOH-OALUTQOASA-N -1 1 359.391 5.290 1 0 FKAFMM CCCCCc1cc([O-])c2cc(Cc3cccc(Cl)c3)c(=O)oc2c1 ZINC000095579918 209082218 /nfs/dbraw/zinc/08/22/18/209082218.db2.gz LIKARPKWINWYAG-UHFFFAOYSA-N -1 1 356.849 5.476 1 0 FKAFMM O=c1[nH]c2cc(-c3ccccc3)ccc2c2[n-]c(-c3ccccc3Cl)nc21 ZINC000096270721 222106793 /nfs/dbraw/zinc/10/67/93/222106793.db2.gz SJSIOPWZUMWNBI-UHFFFAOYSA-N -1 1 371.827 5.392 1 0 FKAFMM O=c1[nH]c2cc(-c3ccccc3)ccc2c2nc(-c3ccccc3Cl)[n-]c21 ZINC000096270721 222106792 /nfs/dbraw/zinc/10/67/92/222106792.db2.gz SJSIOPWZUMWNBI-UHFFFAOYSA-N -1 1 371.827 5.392 1 0 FKAFMM CC[C@H]1CCCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712851 209215817 /nfs/dbraw/zinc/21/58/17/209215817.db2.gz WNGUQXPUAIUOMO-JXFKEZNVSA-N -1 1 366.501 5.888 1 0 FKAFMM CC[C@H]1CCCCCCc2c(=O)c([C@@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712851 209215813 /nfs/dbraw/zinc/21/58/13/209215813.db2.gz WNGUQXPUAIUOMO-JXFKEZNVSA-N -1 1 366.501 5.888 1 0 FKAFMM CC[C@H]1CCCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100712858 209216283 /nfs/dbraw/zinc/21/62/83/209216283.db2.gz WNGUQXPUAIUOMO-OXJNMPFZSA-N -1 1 366.501 5.888 1 0 FKAFMM CC[C@H]1CCCCCCc2c(=O)c([C@H](c3ccccc3)C3CC3)c([O-])oc21 ZINC000100712858 209216280 /nfs/dbraw/zinc/21/62/80/209216280.db2.gz WNGUQXPUAIUOMO-OXJNMPFZSA-N -1 1 366.501 5.888 1 0 FKAFMM O=c1oc2c(c([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCCCC2 ZINC000100808305 222254424 /nfs/dbraw/zinc/25/44/24/222254424.db2.gz AMQQAQXRRHSJHR-FQEVSTJZSA-N -1 1 352.474 5.327 1 0 FKAFMM O=c1c2c(oc([O-])c1[C@@H](c1ccccc1)C1CC1)CCCCCCCC2 ZINC000100808305 222254422 /nfs/dbraw/zinc/25/44/22/222254422.db2.gz AMQQAQXRRHSJHR-FQEVSTJZSA-N -1 1 352.474 5.327 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@@H](CC1CC1)SC1CCCC1 ZINC000100987787 581101464 /nfs/dbraw/zinc/10/14/64/581101464.db2.gz QEXGTYFMYOSCBX-LJQANCHMSA-N -1 1 356.487 5.529 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@H](CC1CC1)SC1CCCC1 ZINC000100987790 581101505 /nfs/dbraw/zinc/10/15/05/581101505.db2.gz QEXGTYFMYOSCBX-IBGZPJMESA-N -1 1 356.487 5.529 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@@H](CC1CC1)SC1CCCCC1 ZINC000100997194 581099037 /nfs/dbraw/zinc/09/90/37/581099037.db2.gz JBSXNEBMJZBGCO-HXUWFJFHSA-N -1 1 370.514 5.920 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@H](CC1CC1)SC1CCCCC1 ZINC000100997199 581098922 /nfs/dbraw/zinc/09/89/22/581098922.db2.gz JBSXNEBMJZBGCO-FQEVSTJZSA-N -1 1 370.514 5.920 1 0 FKAFMM O=c1oc2c(c([O-])c1C(c1ccccc1)c1ccccc1)CCCCCC2 ZINC000101210513 222264932 /nfs/dbraw/zinc/26/49/32/222264932.db2.gz CBSGETPIAPUNRD-UHFFFAOYSA-N -1 1 360.453 5.185 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@H](SC1CCCC1)C1CCCC1 ZINC000101348311 209224301 /nfs/dbraw/zinc/22/43/01/209224301.db2.gz RPLIDZHZRNKTNS-OAQYLSRUSA-N -1 1 370.514 5.920 1 0 FKAFMM O=c1oc(-c2ccccc2)cc([O-])c1[C@@H](SC1CCCC1)C1CCCC1 ZINC000101348314 209224039 /nfs/dbraw/zinc/22/40/39/209224039.db2.gz RPLIDZHZRNKTNS-NRFANRHFSA-N -1 1 370.514 5.920 1 0 FKAFMM S=c1[n-]nc(Cc2ccc(Cl)cc2Oc2ccccc2Cl)[nH]1 ZINC000103263249 222329420 /nfs/dbraw/zinc/32/94/20/222329420.db2.gz QCGMRGYWHAXENF-UHFFFAOYSA-N -1 1 352.246 5.157 1 0 FKAFMM Nc1nc(=S)[n-]c2c1[C@H](c1ccccc1)c1ccc3ccccc3c1O2 ZINC000103289558 209251891 /nfs/dbraw/zinc/25/18/91/209251891.db2.gz PTRHMMXJGVYASQ-MRXNPFEDSA-N -1 1 357.438 5.160 1 0 FKAFMM Nc1nc(=S)[n-]c2c1[C@@H](c1ccccc1)c1ccc3ccccc3c1O2 ZINC000103289560 222331965 /nfs/dbraw/zinc/33/19/65/222331965.db2.gz PTRHMMXJGVYASQ-INIZCTEOSA-N -1 1 357.438 5.160 1 0 FKAFMM O=S(=O)([N-]c1ccc(-c2ccco2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000103290238 209251844 /nfs/dbraw/zinc/25/18/44/209251844.db2.gz OGQIHASBDUUYTP-UHFFFAOYSA-N -1 1 368.241 5.054 1 0 FKAFMM C[C@@H](CCCc1ccc(F)cc1)c1cc([O-])c2c3c(c(=O)oc2c1)CCC3 ZINC000147656256 206141713 /nfs/dbraw/zinc/14/17/13/206141713.db2.gz VQKMAQSUYKTDSL-AWEZNQCLSA-N -1 1 366.432 5.253 1 0 FKAFMM CC(C)=CCC[C@H](C)C[C@@H]1Cc2[n-][nH]c(=O)c2[C@@H](c2ccc(F)cc2)O1 ZINC000095567834 209081112 /nfs/dbraw/zinc/08/11/12/209081112.db2.gz CYNXFOPQKSKYSU-JNAXZKDPSA-N -1 1 358.457 5.058 3 0 FKAFMM