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)=CCc1cc(C(=O)[C@H](O)Cc2ccc(O)c(CC=C(C)C)c2)c(O)cc1[O-] ZINC000059774507 571771448 /nfs/dbraw/zinc/77/14/48/571771448.db2.gz DKIYWPRXYDNQFG-XMMPIXPASA-N -1 1 410.510 4.607 1 0 endogenous,in-man HJAFMM COc1c([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2cc1OCCc1ccccc1 ZINC000085633035 291276262 /nfs/dbraw/zinc/27/62/62/291276262.db2.gz SGPVQYUINVJRIQ-UHFFFAOYSA-N -1 1 404.418 4.501 1 0 biogenic,in-vitro HJAFMM CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc([O-])cc6O5)cc4[C@@H]1[C@@H]23 ZINC000256070131 574422058 /nfs/dbraw/zinc/42/20/58/574422058.db2.gz IJVOVAHXZFALHZ-TTZITFOFSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC(C)=CCc1c2c(c(=O)c3c([O-])c(-c4ccc(O)cc4)coc1-3)C=C[C@](C)(CO)O2 ZINC000014692090 291273419 /nfs/dbraw/zinc/27/34/19/291273419.db2.gz HXAFJEIIUGRXPL-RUZDIDTESA-N -1 1 420.461 4.537 1 0 biogenic,in-vitro HJAFMM CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc([O-])cc6O5)cc4[C@@H]1[C@@H]23 ZINC000100774257 574418636 /nfs/dbraw/zinc/41/86/36/574418636.db2.gz IJVOVAHXZFALHZ-LNYYNOLJSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC[C@@H]1CCN(C)[C@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[n-]2)C1 ZINC000040953101 581099168 /nfs/dbraw/zinc/09/91/68/581099168.db2.gz TVMVUMUJXVSING-QRWLVFNGSA-N -1 1 401.514 4.561 1 0 HJAFMM CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc([O-])cc6O5)cc4[C@H]1[C@@H]23 ZINC000256070129 574422060 /nfs/dbraw/zinc/42/20/60/574422060.db2.gz IJVOVAHXZFALHZ-MPHHSTPYSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC(C)=CCc1cc([C@@H]2Oc3c(ccc([O-])c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O ZINC000013485405 571702250 /nfs/dbraw/zinc/70/22/50/571702250.db2.gz LAQLCZKPJGMFRM-ZEQRLZLVSA-N -1 1 408.494 4.793 1 0 endogenous,in-man HJAFMM CC[C@@H]1CCN(C)[C@@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[n-]2)C1 ZINC000052783841 581099220 /nfs/dbraw/zinc/09/92/20/581099220.db2.gz TVMVUMUJXVSING-FOIQADDNSA-N -1 1 401.514 4.561 1 0 HJAFMM CC(C)=CCc1cc([C@H]2Oc3c(ccc([O-])c3CC=C(C)C)C(=O)[C@H]2O)ccc1O ZINC000013485403 571702297 /nfs/dbraw/zinc/70/22/97/571702297.db2.gz LAQLCZKPJGMFRM-DNQXCXABSA-N -1 1 408.494 4.793 1 0 endogenous,in-man HJAFMM CC1(C)[C@@H]2CC[C@]3(C)Oc4cc(O)c([C@H]5CC(=O)c6c(O)cc([O-])cc6O5)cc4[C@H]1[C@@H]23 ZINC000256070132 571856375 /nfs/dbraw/zinc/85/63/75/571856375.db2.gz IJVOVAHXZFALHZ-VJBVEVSNSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC(C)=C[C@@H](C)C/C=C/Cc1c([O-])cc2c(c1O)C(=O)[C@@H](c1ccc(O)cc1O)CO2 ZINC000095912799 291273769 /nfs/dbraw/zinc/27/37/69/291273769.db2.gz ZXALVCPICGWIFY-IHMJFIQFSA-N -1 1 424.493 4.959 1 0 biogenic,in-vitro HJAFMM CC(C)=CCC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)[C@@H](O)[C@H](c1ccc(O)cc1)O2 ZINC000013378640 291273073 /nfs/dbraw/zinc/27/30/73/291273073.db2.gz WCWOWFQELCQQCI-ZAZHNGRFSA-N -1 1 424.493 4.716 1 0 biogenic,in-vitro HJAFMM CC(C)=CCc1c(O)ccc([C@H]2COc3c(CC=C(C)C)c([O-])cc(O)c3C2=O)c1O ZINC000005854553 574412591 /nfs/dbraw/zinc/41/25/91/574412591.db2.gz FSHPJPOJLGCQOJ-GOSISDBHSA-N -1 1 424.493 4.885 3 0 endogenous,in-man HJAFMM CC1(C)[C@@H]2CC[C@@]3(C)Oc4cc(O)c([C@@H]5CC(=O)c6c(O)cc([O-])cc6O5)cc4[C@@H]1[C@@H]23 ZINC000100774253 574418630 /nfs/dbraw/zinc/41/86/30/574418630.db2.gz IJVOVAHXZFALHZ-YJVIZRIWSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC(C)=CCc1cc(C(=O)[C@@H](O)Cc2ccc(O)c(CC=C(C)C)c2)c(O)cc1[O-] ZINC000085956029 571792496 /nfs/dbraw/zinc/79/24/96/571792496.db2.gz DKIYWPRXYDNQFG-DEOSSOPVSA-N -1 1 410.510 4.607 1 0 endogenous,in-man HJAFMM CC(C)=CCc1cc([C@@H]2Oc3c(ccc([O-])c3CC=C(C)C)C(=O)[C@H]2O)ccc1O ZINC000013485404 571702180 /nfs/dbraw/zinc/70/21/80/571702180.db2.gz LAQLCZKPJGMFRM-RPWUZVMVSA-N -1 1 408.494 4.793 1 0 endogenous,in-man HJAFMM CC1(C)[C@@H]2c3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)c(O)cc3O[C@]3(C)CC[C@H]1[C@H]23 ZINC000100774255 574418638 /nfs/dbraw/zinc/41/86/38/574418638.db2.gz IJVOVAHXZFALHZ-YCLYLIBOSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC1(C)[C@@H]2c3cc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)c(O)cc3O[C@@]3(C)CC[C@H]1[C@H]23 ZINC000100774260 571819293 /nfs/dbraw/zinc/81/92/93/571819293.db2.gz IJVOVAHXZFALHZ-WWBIQKNXSA-N -1 1 422.477 4.811 1 0 endogenous,in-man HJAFMM CC(C)=CCc1c(O)ccc([C@@H]2COc3c(CC=C(C)C)c([O-])cc(O)c3C2=O)c1O ZINC000005854545 574412608 /nfs/dbraw/zinc/41/26/08/574412608.db2.gz FSHPJPOJLGCQOJ-SFHVURJKSA-N -1 1 424.493 4.885 3 0 endogenous,in-man HJAFMM CC[C@H]1CCN(C)[C@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[n-]2)C1 ZINC000040953103 581099071 /nfs/dbraw/zinc/09/90/71/581099071.db2.gz TVMVUMUJXVSING-YWZLYKJASA-N -1 1 401.514 4.561 1 0 HJAFMM CC(C)=CCc1cc([C@H]2Oc3c(ccc([O-])c3CC=C(C)C)C(=O)[C@@H]2O)ccc1O ZINC000005854702 571690248 /nfs/dbraw/zinc/69/02/48/571690248.db2.gz LAQLCZKPJGMFRM-BJKOFHAPSA-N -1 1 408.494 4.793 1 0 endogenous,in-man HJAFMM CC[C@H]1CCN(C)[C@@H](Nc2c3ccccc3[nH]c(=O)c2-c2nc3ccccc3[n-]2)C1 ZINC000169291273 581099188 /nfs/dbraw/zinc/09/91/88/581099188.db2.gz TVMVUMUJXVSING-MGPUTAFESA-N -1 1 401.514 4.561 1 0 HJAFMM