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)CCCC1CCC(C)(C(=O)[O-])CC1 ZINC000000001638 342669381 /nfs/dbraw/zinc/66/93/81/342669381.db2.gz HARNFRANZLWZKO-UHFFFAOYSA-N -1 0 226.360 4.094 10 0 BIAERM [O-]c1c(Cl)cc(Cl)cc1-c1ccccc1 ZINC000001641216 342706856 /nfs/dbraw/zinc/70/68/56/342706856.db2.gz AFXPPGXJWHJULD-UHFFFAOYSA-N -1 0 239.101 4.366 10 0 in-vitro BIAERM CCCCCC(CCCCC)CC(=O)[O-] ZINC000002392141 368811119 /nfs/dbraw/zinc/81/11/19/368811119.db2.gz WWMSFXCFODNXQS-UHFFFAOYSA-N -1 0 214.349 4.238 10 0 BIAERM CCC1CCC(C2CCC(C(=O)[O-])CC2)CC1 ZINC000002559577 371583541 /nfs/dbraw/zinc/58/35/41/371583541.db2.gz OQIHEFMTIUJJET-UHFFFAOYSA-N -1 0 238.371 4.094 10 0 BIAERM Cc1cc(-c2cccc(C(=O)[O-])c2)ccc1Cl ZINC000004204207 177684776 /nfs/dbraw/zinc/68/47/76/177684776.db2.gz COGWSUYBUVRFHV-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM C[C@H](C(=O)[O-])c1ccc([C@H]2CCCC[C@@H]2C)cc1 ZINC000004213855 352600505 /nfs/dbraw/zinc/60/05/05/352600505.db2.gz DXKIKFNSKJTQBC-HUBLWGQQSA-N -1 0 246.350 4.168 10 0 in-man BIAERM Cc1coc2c1c(C)c1c(c2O)CCC[C@@H]1C ZINC000005648065 187392011 /nfs/dbraw/zinc/39/20/11/187392011.db2.gz OUFUBABGIIEJNV-QMMMGPOBSA-N -1 0 230.307 4.195 10 0 BIAERM CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)[O-] ZINC000005758579 187248779 /nfs/dbraw/zinc/24/87/79/187248779.db2.gz QMVSVDPAWIVPNR-DTRHYPCTSA-N -1 0 238.371 4.426 10 0 BIAERM CCCCCCSc1ccc(C(=O)[O-])s1 ZINC000007261165 361574327 /nfs/dbraw/zinc/57/43/27/361574327.db2.gz OFBSPZINNBOJCC-UHFFFAOYSA-N -1 0 244.381 4.119 10 0 BIAERM CC(C)CCC[C@@H](C)CCC[C@@H](C)C(=O)[O-] ZINC000012495649 571694861 /nfs/dbraw/zinc/69/48/61/571694861.db2.gz QFIWFUDXERFOIY-CHWSQXEVSA-N -1 0 228.376 4.340 10 0 endogenous,in-man BIAERM CC(C)CCC[C@H](C)CCC[C@@H](C)C(=O)[O-] ZINC000012495653 571694890 /nfs/dbraw/zinc/69/48/90/571694890.db2.gz QFIWFUDXERFOIY-QWHCGFSZSA-N -1 0 228.376 4.340 10 0 endogenous,in-man BIAERM CC(C)CCC[C@@H](C)CCC[C@H](C)C(=O)[O-] ZINC000012495658 571694847 /nfs/dbraw/zinc/69/48/47/571694847.db2.gz QFIWFUDXERFOIY-OLZOCXBDSA-N -1 0 228.376 4.340 10 0 endogenous,in-man BIAERM CC(C)CCC[C@H](C)CCC[C@H](C)C(=O)[O-] ZINC000012495662 571694849 /nfs/dbraw/zinc/69/48/49/571694849.db2.gz QFIWFUDXERFOIY-STQMWFEESA-N -1 0 228.376 4.340 10 0 endogenous,in-man BIAERM O=C([O-])CCCCCCCC[C@H]1C=CCC1 ZINC000013429782 290798429 /nfs/dbraw/zinc/79/84/29/290798429.db2.gz DTHSUAKYTFUSQU-ZDUSSCGKSA-N -1 0 224.344 4.158 10 0 biogenic,in-vitro BIAERM C/C=C/CCc1c(C)cc2c(C)coc2c1O ZINC000014694235 187242875 /nfs/dbraw/zinc/24/28/75/187242875.db2.gz YUHGYYHCMKCXAZ-SNAWJCMRSA-N -1 0 230.307 4.264 10 0 BIAERM CCCCC/C=C\C/C=C/CCCC(=O)[O-] ZINC000014722251 571722095 /nfs/dbraw/zinc/72/20/95/571722095.db2.gz HXHZGHRLVRFQDR-IXWMQOLASA-N -1 0 224.344 4.324 10 0 endogenous,in-man BIAERM CC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)[O-] ZINC000014764718 384421947 /nfs/dbraw/zinc/42/19/47/384421947.db2.gz PXMIDIKFWCXFNC-FDYHWXHSSA-N -1 0 228.376 4.196 10 0 BIAERM CCCCCC1CCC(CCC(=O)[O-])CC1 ZINC000016638648 187311303 /nfs/dbraw/zinc/31/13/03/187311303.db2.gz CWOFWNKARJIFNI-UHFFFAOYSA-N -1 0 226.360 4.238 10 0 BIAERM Cc1ccc([C@@H](C(=O)[O-])C2CCCCC2)cc1C ZINC000019726606 178832094 /nfs/dbraw/zinc/83/20/94/178832094.db2.gz ZLJXNRKYTDUAOX-HNNXBMFYSA-N -1 0 246.350 4.052 10 0 BIAERM O=C([O-])CC1CCCCCCCCCCC1 ZINC000020564314 182431785 /nfs/dbraw/zinc/43/17/85/182431785.db2.gz YUEJRSXWRDOREP-UHFFFAOYSA-N -1 0 226.360 4.382 10 0 BIAERM CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)[O-] ZINC000029309258 188283803 /nfs/dbraw/zinc/28/38/03/188283803.db2.gz QMVSVDPAWIVPNR-GZNMRBNWSA-N -1 0 238.371 4.426 10 0 BIAERM CCCCC/C=C\C/C=C\CCCC(=O)[O-] ZINC000031439572 571742846 /nfs/dbraw/zinc/74/28/46/571742846.db2.gz HXHZGHRLVRFQDR-HZJYTTRNSA-N -1 0 224.344 4.324 10 0 endogenous,in-man BIAERM Cc1ccc(-c2ccc(Cl)cc2)c(C(=O)[O-])c1 ZINC000032003269 178323939 /nfs/dbraw/zinc/32/39/39/178323939.db2.gz PZWDWLGTMBUNLT-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM CC(C)=CCC/C(C)=C/CC[C@H](C)C(=O)[O-] ZINC000034117155 345816987 /nfs/dbraw/zinc/81/69/87/345816987.db2.gz MDRALFOJDIJCHI-SRXBQZRASA-N -1 0 224.344 4.180 10 0 BIAERM CC(C)=CCC/C(C)=C/CC[C@@H](C)C(=O)[O-] ZINC000034117156 345817222 /nfs/dbraw/zinc/81/72/22/345817222.db2.gz MDRALFOJDIJCHI-CNELAYHGSA-N -1 0 224.344 4.180 10 0 BIAERM CC(C)(C)CCCCCCCCC(=O)[O-] ZINC000034284788 343267576 /nfs/dbraw/zinc/26/75/76/343267576.db2.gz VYDBDDDTZMNNMM-UHFFFAOYSA-N -1 0 214.349 4.238 10 0 BIAERM CC(C)(C)c1ccc(CCCCCC(=O)[O-])cc1 ZINC000034345034 187766752 /nfs/dbraw/zinc/76/67/52/187766752.db2.gz GOZDLMPVHCXTHF-UHFFFAOYSA-N -1 0 248.366 4.172 10 0 BIAERM CCC[C@@H](CC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000036139777 169375187 /nfs/dbraw/zinc/37/51/87/169375187.db2.gz ZLCQFNLFEVZVMS-AWEZNQCLSA-N -1 0 234.339 4.168 10 0 BIAERM CC(C)C[C@H](CC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000036139784 188112973 /nfs/dbraw/zinc/11/29/73/188112973.db2.gz DWIHQBWATSZZMJ-OAHLLOKOSA-N -1 0 248.366 4.414 10 0 BIAERM CCC[C@@H](CC(=O)[O-])c1ccc(C(C)(C)C)cc1 ZINC000036139795 169375018 /nfs/dbraw/zinc/37/50/18/169375018.db2.gz LHCPKPPQROACLK-ZDUSSCGKSA-N -1 0 248.366 4.343 10 0 BIAERM CCC(CC)[C@H](CC(=O)[O-])c1ccc(C)c(C)c1 ZINC000036139824 168405487 /nfs/dbraw/zinc/40/54/87/168405487.db2.gz ADAKTQQPLQAPGQ-HNNXBMFYSA-N -1 0 248.366 4.298 10 0 BIAERM CCC(CC)[C@H](CC(=O)[O-])c1cc(C)ccc1C ZINC000036139844 168405133 /nfs/dbraw/zinc/40/51/33/168405133.db2.gz RAKYWKCEVUOWDV-HNNXBMFYSA-N -1 0 248.366 4.298 10 0 BIAERM CCC(CC)[C@H](CC(=O)[O-])c1ccc(C)cc1C ZINC000036140272 168405857 /nfs/dbraw/zinc/40/58/57/168405857.db2.gz MIZRTIQAQSGQHH-HNNXBMFYSA-N -1 0 248.366 4.298 10 0 BIAERM CC[C@@H](C)c1ccc([C@@H](CC)CC(=O)[O-])cc1 ZINC000036140412 170814546 /nfs/dbraw/zinc/81/45/46/170814546.db2.gz LMKRBYJEGOTWSH-NEPJUHHUSA-N -1 0 234.339 4.168 10 0 BIAERM CC[C@@H](C)c1ccc([C@H](CC)CC(=O)[O-])cc1 ZINC000036140415 170805199 /nfs/dbraw/zinc/80/51/99/170805199.db2.gz LMKRBYJEGOTWSH-VXGBXAGGSA-N -1 0 234.339 4.168 10 0 BIAERM CC[C@@H](C)c1ccc([C@H](CC(=O)[O-])C(C)C)cc1 ZINC000036140423 170805330 /nfs/dbraw/zinc/80/53/30/170805330.db2.gz PHHKFTWVHKYXFM-IUODEOHRSA-N -1 0 248.366 4.414 10 0 BIAERM CC[C@H](C)c1ccc([C@@H](CC(=O)[O-])C2CC2)cc1 ZINC000036140429 171411550 /nfs/dbraw/zinc/41/15/50/171411550.db2.gz NZBRLYYMCWQTBW-XHDPSFHLSA-N -1 0 246.350 4.168 10 0 BIAERM CCCC[C@@H](CC(=O)[O-])c1ccc(C)cc1C ZINC000036163216 168950502 /nfs/dbraw/zinc/95/05/02/168950502.db2.gz SNUOAROFVDHIOL-ZDUSSCGKSA-N -1 0 234.339 4.052 10 0 BIAERM CCCC[C@H](CC(=O)[O-])c1ccc(C)cc1C ZINC000036163218 168993228 /nfs/dbraw/zinc/99/32/28/168993228.db2.gz SNUOAROFVDHIOL-CYBMUJFWSA-N -1 0 234.339 4.052 10 0 BIAERM CCCCc1ccc(/C(=C/C(=O)[O-])C(C)C)cc1 ZINC000036171497 169019313 /nfs/dbraw/zinc/01/93/13/169019313.db2.gz MRQDZQHPHGLOKH-RVDMUPIBSA-N -1 0 246.350 4.153 10 0 BIAERM CCC/C(=C\C(=O)[O-])c1ccc(CC(C)C)cc1 ZINC000036171506 168426533 /nfs/dbraw/zinc/42/65/33/168426533.db2.gz HJCWEJMQMLJSPS-RVDMUPIBSA-N -1 0 246.350 4.153 10 0 BIAERM CCCCCC[C@H](C)Nc1ccccc1C(=O)[O-] ZINC000036891429 168678516 /nfs/dbraw/zinc/67/85/16/168678516.db2.gz WYBDYKSPCCJMGZ-LBPRGKRZSA-N -1 0 249.354 4.156 10 0 BIAERM Cc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000038068272 178324173 /nfs/dbraw/zinc/32/41/73/178324173.db2.gz IQCYJOGXBWEOOH-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM Cc1cccc(-c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000038068291 178993682 /nfs/dbraw/zinc/99/36/82/178993682.db2.gz BLHDWWDRVRKYPE-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM CC1(C)CCC(C)(C)c2cc([S-])ccc21 ZINC000038417419 358151376 /nfs/dbraw/zinc/15/13/76/358151376.db2.gz FXMPZALQWZSCOT-UHFFFAOYSA-N -1 0 220.381 4.324 10 0 BIAERM C[C@@H](C(=O)[O-])c1ccc([C@H]2CCCC[C@@H]2C)cc1 ZINC000038418475 177084478 /nfs/dbraw/zinc/08/44/78/177084478.db2.gz DXKIKFNSKJTQBC-ZOWXZIJZSA-N -1 0 246.350 4.168 10 0 in-man BIAERM Cc1ccc(-c2ccccc2C(=O)[O-])cc1Cl ZINC000038632905 178327025 /nfs/dbraw/zinc/32/70/25/178327025.db2.gz DZPMRDTXTPOSDG-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM CCCC[C@H](C(=O)[O-])c1cccc2ccccc21 ZINC000038891182 372809181 /nfs/dbraw/zinc/80/91/81/372809181.db2.gz CVKXUDIVLOHSMO-HNNXBMFYSA-N -1 0 242.318 4.198 10 0 BIAERM CCCC[C@@H](C(=O)[O-])c1cccc2ccccc21 ZINC000038891184 372809000 /nfs/dbraw/zinc/80/90/00/372809000.db2.gz CVKXUDIVLOHSMO-OAHLLOKOSA-N -1 0 242.318 4.198 10 0 BIAERM O=C([O-])CC(C1CCCCC1)C1CCCCC1 ZINC000039284764 182431539 /nfs/dbraw/zinc/43/15/39/182431539.db2.gz IMZMXWWLOFHXGA-UHFFFAOYSA-N -1 0 238.371 4.238 10 0 BIAERM CC[C@@H](C)c1ccc(/C=C/CCC(=O)[O-])cc1 ZINC000041259182 170803630 /nfs/dbraw/zinc/80/36/30/170803630.db2.gz XPSSPXCGTDONOC-FVOPLDGLSA-N -1 0 232.323 4.078 10 0 BIAERM CCC[C@@H](C(=O)[O-])c1ccc([C@@H](C)CC)cc1 ZINC000041263666 169346255 /nfs/dbraw/zinc/34/62/55/169346255.db2.gz UNKWFZZXCBHVCO-SMDDNHRTSA-N -1 0 234.339 4.168 10 0 BIAERM CCC[C@@H](C(=O)[O-])c1ccc([C@H](C)CC)cc1 ZINC000041263672 169346740 /nfs/dbraw/zinc/34/67/40/169346740.db2.gz UNKWFZZXCBHVCO-BXUZGUMPSA-N -1 0 234.339 4.168 10 0 BIAERM CC[C@@H](C)c1ccc(/C(C)=C/CCC(=O)[O-])cc1 ZINC000041297803 170803663 /nfs/dbraw/zinc/80/36/63/170803663.db2.gz HAODEACTVVGMKA-FIKOHSHLSA-N -1 0 246.350 4.468 10 0 BIAERM CC[C@H](C)c1ccc(/C(C)=C/CCC(=O)[O-])cc1 ZINC000041297805 171409140 /nfs/dbraw/zinc/40/91/40/171409140.db2.gz HAODEACTVVGMKA-DTCSVVGVSA-N -1 0 246.350 4.468 10 0 BIAERM Cc1cc(C)cc([C@H](C(=O)[O-])C2CCCCC2)c1 ZINC000041297836 177916901 /nfs/dbraw/zinc/91/69/01/177916901.db2.gz WMJXHYPDQMAWKM-OAHLLOKOSA-N -1 0 246.350 4.052 10 0 BIAERM CC(C)Cc1ccc(C(C)(C)CCC(=O)[O-])cc1 ZINC000041301667 187265172 /nfs/dbraw/zinc/26/51/72/187265172.db2.gz QHSBFDGPWTUVLZ-UHFFFAOYSA-N -1 0 248.366 4.028 10 0 BIAERM CC[C@H](C)c1ccc([C@@H](CC(C)C)C(=O)[O-])cc1 ZINC000041301718 171411384 /nfs/dbraw/zinc/41/13/84/171411384.db2.gz CQDRLFNOEXFENJ-SWLSCSKDSA-N -1 0 248.366 4.414 10 0 BIAERM CC[C@@H](C)c1ccc([C@H](CC(C)C)C(=O)[O-])cc1 ZINC000041301720 170805490 /nfs/dbraw/zinc/80/54/90/170805490.db2.gz CQDRLFNOEXFENJ-DOMZBBRYSA-N -1 0 248.366 4.414 10 0 BIAERM CCC(CC)(Cc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000049804318 168329252 /nfs/dbraw/zinc/32/92/52/168329252.db2.gz MZKONSLKAGSUAM-UHFFFAOYSA-N -1 0 248.366 4.244 10 0 BIAERM CCC(CC)(Cc1c(C)cc(C)cc1C)C(=O)[O-] ZINC000049804334 168330514 /nfs/dbraw/zinc/33/05/14/168330514.db2.gz IQUODCXMEDVTHV-UHFFFAOYSA-N -1 0 248.366 4.045 10 0 BIAERM Cc1ccc(-c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000049834801 178318856 /nfs/dbraw/zinc/31/88/56/178318856.db2.gz CMOLNGIQOGSKDI-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM Cc1ccc(C(=O)[O-])cc1-c1ccccc1Cl ZINC000049834804 178441452 /nfs/dbraw/zinc/44/14/52/178441452.db2.gz AEKBPHXHGZXHDE-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM CC(C)(C)c1ccc(CC(C)(C)CC(=O)[O-])cc1 ZINC000049836524 187952599 /nfs/dbraw/zinc/95/25/99/187952599.db2.gz UIQPPMYCYKUAFH-UHFFFAOYSA-N -1 0 248.366 4.028 10 0 BIAERM CCCC[C@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000059097846 352933059 /nfs/dbraw/zinc/93/30/59/352933059.db2.gz NQBMIWIWNIPWOU-HNNXBMFYSA-N -1 0 242.318 4.198 10 0 BIAERM CCCC[C@@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000059097849 352933173 /nfs/dbraw/zinc/93/31/73/352933173.db2.gz NQBMIWIWNIPWOU-OAHLLOKOSA-N -1 0 242.318 4.198 10 0 BIAERM O=C([O-])c1ccc(C2CCCCC2)c(Cl)c1 ZINC000059822957 182565403 /nfs/dbraw/zinc/56/54/03/182565403.db2.gz WGHBJANAAQKWTJ-UHFFFAOYSA-N -1 0 238.714 4.086 10 0 BIAERM Cc1ccc(-c2ccccc2C(=O)[O-])c(Cl)c1 ZINC000065339765 178326701 /nfs/dbraw/zinc/32/67/01/178326701.db2.gz XGIJJTNHYROPJE-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM Cc1ccc(-c2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000065339766 178322582 /nfs/dbraw/zinc/32/25/82/178322582.db2.gz PZJQKDATDRPIFT-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM Cc1cc(Cl)cc(-c2ccccc2C(=O)[O-])c1 ZINC000065339767 178063305 /nfs/dbraw/zinc/06/33/05/178063305.db2.gz POUVHDJDDCJNJK-UHFFFAOYSA-N -1 0 246.693 4.014 10 0 BIAERM Cc1cc(Cl)cc(-c2cccc(C(=O)[O-])c2)c1 ZINC000065339768 178063684 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