smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2ccccc2c1Sc1c(O)ccc2ccccc21 ZINC000000037289 563774980 /nfs/dbraw/zinc/77/49/80/563774980.db2.gz HGYMQZVPTMKXGI-UHFFFAOYSA-N -1 0 318.397 5.555 50 0 DKAARM [O-]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000000075849 563595979 /nfs/dbraw/zinc/59/59/79/563595979.db2.gz PGLALWHQTQDKMG-UHFFFAOYSA-N -1 0 324.383 5.183 50 0 DKAARM CC(C)c1ccc([N-]C(=S)Sc2ccc(F)cc2F)cc1 ZINC000000077193 563213767 /nfs/dbraw/zinc/21/37/67/563213767.db2.gz DWDHKFUNKBPUJS-UHFFFAOYSA-N -1 0 323.433 5.577 50 0 DKAARM CC(C)c1cc(Nc2cccc(C(=O)[O-])c2)cc(C(C)C)c1O ZINC000000090661 563446854 /nfs/dbraw/zinc/44/68/54/563446854.db2.gz AEGOPPRBBARYEO-UHFFFAOYSA-N -1 0 313.397 5.081 50 0 DKAARM CSC(=S)[N-]c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000000106693 563218299 /nfs/dbraw/zinc/21/82/99/563218299.db2.gz HUWTXDRUPOBVOP-UHFFFAOYSA-N -1 0 309.843 5.192 50 0 DKAARM CC[C@@H](C)c1ccc(-c2nc3ccccc3c(C(=O)[O-])c2C)cc1 ZINC000000205226 563230178 /nfs/dbraw/zinc/23/01/78/563230178.db2.gz QQZVTZPTOOQWAJ-CYBMUJFWSA-N -1 0 319.404 5.422 50 0 DKAARM CC[C@H](C)c1ccc(-c2nc3ccccc3c(C(=O)[O-])c2C)cc1 ZINC000000205228 563230491 /nfs/dbraw/zinc/23/04/91/563230491.db2.gz QQZVTZPTOOQWAJ-ZDUSSCGKSA-N -1 0 319.404 5.422 50 0 DKAARM Cc1c(-c2ccc(C(C)C)cc2)nc2ccccc2c1C(=O)[O-] ZINC000000205281 563230275 /nfs/dbraw/zinc/23/02/75/563230275.db2.gz QCYDLUSRDGFADT-UHFFFAOYSA-N -1 0 305.377 5.032 50 0 DKAARM CC(C)c1ccc(Sc2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000000259906 563583002 /nfs/dbraw/zinc/58/30/02/563583002.db2.gz LQCLFMFIXCZYLW-UHFFFAOYSA-N -1 0 323.417 5.208 50 0 DKAARM Cc1ccc(N(c2ccccc2)c2ccccc2C(=O)[O-])cc1 ZINC000000345555 563242765 /nfs/dbraw/zinc/24/27/65/563242765.db2.gz JVGSSCIGLFHDLI-UHFFFAOYSA-N -1 0 303.361 5.163 50 0 DKAARM O=C([O-])c1ccccc1Sc1ccc(Cl)c2ccccc12 ZINC000000346756 563589299 /nfs/dbraw/zinc/58/92/99/563589299.db2.gz RZCXCACSLAXMAZ-UHFFFAOYSA-N -1 0 314.793 5.343 50 0 DKAARM CC(C)c1ccc(Sc2ccc(Cl)cc2CC(=O)[O-])cc1 ZINC000000346830 563589690 /nfs/dbraw/zinc/58/96/90/563589690.db2.gz DTTSZPNVALVVKZ-UHFFFAOYSA-N -1 0 320.841 5.242 50 0 DKAARM Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)[O-])c2c1 ZINC000000373251 180769939 /nfs/dbraw/zinc/76/99/39/180769939.db2.gz DBUNSNOXGOMBNG-UHFFFAOYSA-N -1 0 305.377 5.032 50 0 DKAARM Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)cc(C(=O)[O-])c2c1 ZINC000000373360 563246447 /nfs/dbraw/zinc/24/64/47/563246447.db2.gz ANUPXLTTYYKFCR-UHFFFAOYSA-N -1 0 319.404 5.206 50 0 DKAARM Cc1ccc2nc(-c3ccc(C(C)C)cc3)c(C)c(C(=O)[O-])c2c1 ZINC000000373442 180769975 /nfs/dbraw/zinc/76/99/75/180769975.db2.gz ZIXXVZUANDYCGH-UHFFFAOYSA-N -1 0 319.404 5.340 50 0 DKAARM Cc1cccc2c(C(=O)[O-])cc(-c3ccc(C(C)C)cc3)nc12 ZINC000000375013 563247001 /nfs/dbraw/zinc/24/70/01/563247001.db2.gz HMECLAJBVFWHME-UHFFFAOYSA-N -1 0 305.377 5.032 50 0 DKAARM Clc1cccc2sc([N-]c3nc4ccccc4s3)nc21 ZINC000000382818 563248302 /nfs/dbraw/zinc/24/83/02/563248302.db2.gz HOCMSQBAIMXRPH-UHFFFAOYSA-N -1 0 317.826 5.303 50 0 DKAARM Cc1ccc(OC(=S)[N-]c2ccc(Cl)cc2Cl)cc1 ZINC000000481164 563262730 /nfs/dbraw/zinc/26/27/30/563262730.db2.gz VKFVTZBOPQLBLI-UHFFFAOYSA-N -1 0 312.221 5.078 50 0 DKAARM c1sc([N-]c2nc3ccccc3s2)nc1-c1ccccc1 ZINC000000574044 336220302 /nfs/dbraw/zinc/22/03/02/336220302.db2.gz PTVSMRYKIAGAQK-UHFFFAOYSA-N -1 0 309.419 5.163 50 0 DKAARM CSc1ccccc1[N-]C(=S)Nc1cccc(Cl)c1C ZINC000000610411 563268912 /nfs/dbraw/zinc/26/89/12/563268912.db2.gz PVCNIAUFALOGLQ-UHFFFAOYSA-N -1 0 322.886 5.179 50 0 DKAARM CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@@H]2CC1 ZINC000000968227 563415733 /nfs/dbraw/zinc/41/57/33/563415733.db2.gz RSWGJHLUYNHPMX-LFGUQSLTSA-N -1 0 302.458 5.206 50 0 in-vitro DKAARM Cc1ccc2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)[O-])c2c1 ZINC000001009204 563274275 /nfs/dbraw/zinc/27/42/75/563274275.db2.gz AVOIZRYKJIMNGR-UHFFFAOYSA-N -1 0 319.404 5.107 50 0 DKAARM O=C([O-])c1sccc1SCc1ccc(Cl)cc1Cl ZINC000001393212 563282285 /nfs/dbraw/zinc/28/22/85/563282285.db2.gz WEBPCISMVICZCI-UHFFFAOYSA-N -1 0 319.234 5.045 50 0 DKAARM O=C([O-])/C(=C/c1ccc2ccccc2c1)c1cccc2ccccc21 ZINC000002023172 563297896 /nfs/dbraw/zinc/29/78/96/563297896.db2.gz JFTISQCMXAFSJS-PXLXIMEGSA-N -1 0 324.379 5.618 50 0 DKAARM O=C([O-])/C(=C\c1ccc2ccccc2c1)c1cccc2ccccc21 ZINC000002023177 563297408 /nfs/dbraw/zinc/29/74/08/563297408.db2.gz JFTISQCMXAFSJS-JCMHNJIXSA-N -1 0 324.379 5.618 50 0 DKAARM CC(C)(C)c1sc(C(C)(C)C)c(-c2ccccc2)c1C(=O)[O-] ZINC000002172977 563301067 /nfs/dbraw/zinc/30/10/67/563301067.db2.gz UVCMETSOMOHZPG-UHFFFAOYSA-N -1 0 316.466 5.708 50 0 DKAARM CC(C)c1ccc(C2CC2)c(-c2ccc(C3CC3)cc2C(=O)[O-])c1 ZINC000002250649 563920817 /nfs/dbraw/zinc/92/08/17/563920817.db2.gz VKMQKFXXXFHGPN-UHFFFAOYSA-N -1 0 320.432 5.930 50 0 DKAARM CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 ZINC000002267806 180917083 /nfs/dbraw/zinc/91/70/83/180917083.db2.gz RSWGJHLUYNHPMX-ONCXSQPRSA-N -1 0 302.458 5.206 50 0 biogenic,in-vivo DKAARM CCC(C)(C)c1ccc(OCCCC(=O)[O-])c(C(C)(C)CC)c1 ZINC000002270742 563302434 /nfs/dbraw/zinc/30/24/34/563302434.db2.gz LZSDVFDKDUZVFK-UHFFFAOYSA-N -1 0 320.473 5.305 50 0 DKAARM CC(C)(C)c1ccc2c(c1)C(C(=O)[O-])c1cc(C(C)(C)C)ccc1-2 ZINC000002506833 180928392 /nfs/dbraw/zinc/92/83/92/180928392.db2.gz URUVGZSOUVLVLT-UHFFFAOYSA-N -1 0 322.448 5.479 50 0 DKAARM CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)[O-] ZINC000002507919 563305052 /nfs/dbraw/zinc/30/50/52/563305052.db2.gz PHCYXPLSQNMCRY-MRXNPFEDSA-N -1 0 320.473 5.304 50 0 DKAARM Cc1ccc2nc(-c3ccc4ccccc4c3)cc(C(=O)[O-])c2c1 ZINC000002525913 180931919 /nfs/dbraw/zinc/93/19/19/180931919.db2.gz SACXUMSCTPGSIZ-UHFFFAOYSA-N -1 0 313.356 5.062 50 0 DKAARM CCCCCCN(CCCCCC)c1ccc(C(=O)[O-])cc1 ZINC000002555794 563309136 /nfs/dbraw/zinc/30/91/36/563309136.db2.gz HFSILWPEYUZTCM-UHFFFAOYSA-N -1 0 305.462 5.352 50 0 DKAARM CCCCCc1ccc(C(=O)CCCCCCC(=O)[O-])cc1 ZINC000002579962 563309781 /nfs/dbraw/zinc/30/97/81/563309781.db2.gz LQQCCDGLVVIQDL-UHFFFAOYSA-N -1 0 304.430 5.027 50 0 DKAARM CCCCCCc1ccc(C(=O)CCCCCC(=O)[O-])cc1 ZINC000002579965 180937028 /nfs/dbraw/zinc/93/70/28/180937028.db2.gz NHUDEAWYSONOST-UHFFFAOYSA-N -1 0 304.430 5.027 50 0 DKAARM Cc1c(-c2ccc(C(C)(C)C)cc2)nc2ccccc2c1C(=O)[O-] ZINC000002775532 180955215 /nfs/dbraw/zinc/95/52/15/180955215.db2.gz GCCINCGANSWCRY-UHFFFAOYSA-N -1 0 319.404 5.206 50 0 DKAARM CCCCCCOc1ccc2cc(CCCC(=O)[O-])ccc2c1 ZINC000003106192 180982364 /nfs/dbraw/zinc/98/23/64/180982364.db2.gz QGVHEERJPLLAOH-UHFFFAOYSA-N -1 0 314.425 5.206 50 0 DKAARM Cc1cccc(-c2cccc(-c3cccc(C)c3)c2C(=O)[O-])c1 ZINC000003121933 563915816 /nfs/dbraw/zinc/91/58/16/563915816.db2.gz CXRBTVICLMOOCO-UHFFFAOYSA-N -1 0 302.373 5.336 50 0 DKAARM CC(C)(C)Cc1ccc(CC(C)(C)C)c(OCCCC(=O)[O-])c1 ZINC000003124340 180983292 /nfs/dbraw/zinc/98/32/92/180983292.db2.gz NDDYRRJKWPDKLW-UHFFFAOYSA-N -1 0 320.473 5.107 50 0 DKAARM Cc1ccc(SCCCCCCCCCCC(=O)[O-])cc1 ZINC000003130415 180984068 /nfs/dbraw/zinc/98/40/68/180984068.db2.gz BKWIHFYZIYMQHS-UHFFFAOYSA-N -1 0 308.487 5.683 50 0 DKAARM Cc1cc(C)cc(CCCCCCCCCCCC(=O)[O-])c1 ZINC000003191741 180990048 /nfs/dbraw/zinc/99/00/48/180990048.db2.gz GRDWEVIBBHKSMK-UHFFFAOYSA-N -1 0 304.474 5.832 50 0 biogenic DKAARM Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)cc(C(=O)[O-])c2c1 ZINC000003756467 181045124 /nfs/dbraw/zinc/04/51/24/181045124.db2.gz NITKJVQCWWGTJH-UHFFFAOYSA-N -1 0 319.404 5.340 50 0 DKAARM Cc1cccc2c(C(=O)[O-])cc(-c3ccc(C(C)(C)C)cc3)nc12 ZINC000003757822 181045265 /nfs/dbraw/zinc/04/52/65/181045265.db2.gz SBTBJAYREODURC-UHFFFAOYSA-N -1 0 319.404 5.206 50 0 DKAARM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C/C(=O)[O-] ZINC000003792789 181046242 /nfs/dbraw/zinc/04/62/42/181046242.db2.gz SHGAZHPCJJPHSC-XFYACQKRSA-N -1 0 300.442 5.603 50 0 endogenous,fda DKAARM CCCCCC[C@H](O)CCCCCCCCCCC(=O)[O-] ZINC000003861566 181049918 /nfs/dbraw/zinc/04/99/18/181049918.db2.gz ULQISTXYYBZJSJ-KRWDZBQOSA-N -1 0 300.483 5.303 50 0 in-vitro DKAARM CCCCCC[C@@H](O)CCCCCCCCCCC(=O)[O-] ZINC000003861567 181050299 /nfs/dbraw/zinc/05/02/99/181050299.db2.gz ULQISTXYYBZJSJ-QGZVFWFLSA-N -1 0 300.483 5.303 50 0 in-vitro DKAARM CCCC[C@H](CC)COP(=O)([O-])OC[C@@H](CC)CCCC ZINC000003876026 181051891 /nfs/dbraw/zinc/05/18/91/181051891.db2.gz SEGLCEQVOFDUPX-HOTGVXAUSA-N -1 0 322.426 5.553 50 0 DKAARM CCCC[C@@H](CC)COP(=O)([O-])OC[C@H](CC)CCCC ZINC000003876027 181051510 /nfs/dbraw/zinc/05/15/10/181051510.db2.gz SEGLCEQVOFDUPX-HZPDHXFCSA-N -1 0 322.426 5.553 50 0 DKAARM O=C([O-])c1sccc1SCc1ccc(Cl)c(Cl)c1 ZINC000003883136 181052082 /nfs/dbraw/zinc/05/20/82/181052082.db2.gz UCHDVTOVFHVWOS-UHFFFAOYSA-N -1 0 319.234 5.045 50 0 in-vitro DKAARM CC[C@@H](C)c1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000003886283 181052815 /nfs/dbraw/zinc/05/28/15/181052815.db2.gz LSQWMFKYQCRUMZ-CYBMUJFWSA-N -1 0 305.377 5.114 50 0 DKAARM CC[C@H](C)c1ccc(-c2cc(C(=O)[O-])c3ccccc3n2)cc1 ZINC000003886284 181053063 /nfs/dbraw/zinc/05/30/63/181053063.db2.gz LSQWMFKYQCRUMZ-ZDUSSCGKSA-N -1 0 305.377 5.114 50 0 DKAARM CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2CC1 ZINC000003947441 181058757 /nfs/dbraw/zinc/05/87/57/181058757.db2.gz RSWGJHLUYNHPMX-PIKOESSRSA-N -1 0 302.458 5.206 50 0 biogenic,in-vitro DKAARM CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2CC1 ZINC000003947443 181058477 /nfs/dbraw/zinc/05/84/77/181058477.db2.gz RSWGJHLUYNHPMX-LCLWPZTBSA-N -1 0 302.458 5.206 50 0 biogenic,in-vitro DKAARM CC(C)C1=CC2=CC[C@H]3[C@](C)(CCC[C@]3(C)C(=O)[O-])[C@@H]2CC1 ZINC000003978741 181059788 /nfs/dbraw/zinc/05/97/88/181059788.db2.gz RSWGJHLUYNHPMX-BWPNAZKDSA-N -1 0 302.458 5.206 50 0 in-vitro DKAARM O=C([O-])c1sccc1SCc1c(Cl)cccc1Cl ZINC000004002021 181061383 /nfs/dbraw/zinc/06/13/83/181061383.db2.gz GNWGISFNPSRWGO-UHFFFAOYSA-N -1 0 319.234 5.045 50 0 DKAARM CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000004027028 181063416 /nfs/dbraw/zinc/06/34/16/181063416.db2.gz RWWVEQKPFPXLGL-PIKOESSRSA-N -1 0 302.458 5.206 50 0 biogenic DKAARM CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(=O)[O-] ZINC000004095677 181072405 /nfs/dbraw/zinc/07/24/05/181072405.db2.gz RLCKHJSFHOZMDR-IPMKNSEASA-N -1 0 312.538 6.536 50 0 endogenous,in-man DKAARM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CC(=O)[O-] ZINC000004095679 181072688 /nfs/dbraw/zinc/07/26/88/181072688.db2.gz RLCKHJSFHOZMDR-GBESFXJTSA-N -1 0 312.538 6.536 50 0 endogenous,in-man DKAARM CC(C)=C1C=C2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 ZINC000004102265 181073388 /nfs/dbraw/zinc/07/33/88/181073388.db2.gz KGMSWPSAVZAMKR-ONCXSQPRSA-N -1 0 302.458 5.350 50 0 biogenic,in-vitro DKAARM CC(C)=C1C=C2CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 ZINC000004404486 181107309 /nfs/dbraw/zinc/10/73/09/181107309.db2.gz KGMSWPSAVZAMKR-RAUXBKROSA-N -1 0 302.458 5.350 50 0 in-vitro DKAARM CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004474603 181111471 /nfs/dbraw/zinc/11/14/71/181111471.db2.gz JAZBEHYOTPTENJ-JLNKQSITSA-N -1 0 302.458 5.993 50 0 endogenous,fda DKAARM CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004474696 181111600 /nfs/dbraw/zinc/11/16/00/181111600.db2.gz YZXBAPSDXZZRGB-DOFZRALJSA-N -1 0 304.474 6.217 50 0 endogenous,in-man DKAARM O=C([O-])/C(=C/c1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 ZINC000004482457 181113030 /nfs/dbraw/zinc/11/30/30/181113030.db2.gz KUFJROMPJGMKQX-XSFVSMFZSA-N -1 0 318.347 5.118 50 0 DKAARM CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@H]2CC1 ZINC000004521083 181119634 /nfs/dbraw/zinc/11/96/34/181119634.db2.gz RSWGJHLUYNHPMX-RAUXBKROSA-N -1 0 302.458 5.206 50 0 biogenic,in-vitro DKAARM CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)[O-] ZINC000004521470 181119439 /nfs/dbraw/zinc/11/94/39/181119439.db2.gz HOBAELRKJCKHQD-QNEBEIHSSA-N -1 0 306.490 6.441 50 0 endogenous,world DKAARM CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)[O-] ZINC000004544257 181122639 /nfs/dbraw/zinc/12/26/39/181122639.db2.gz AHANXAKGNAKFSK-PDBXOOCHSA-N -1 0 306.490 6.441 50 0 in-man DKAARM CCCCC/C=C/C[C@H]1O[C@H]1C/C=C/C/C=C/CCCC(=O)[O-] ZINC000004544315 181122611 /nfs/dbraw/zinc/12/26/11/181122611.db2.gz DXOYQVHGIODESM-BRJJOQCFSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC/C=C/C[C@@H]1O[C@H]1C/C=C/C/C=C/CCCC(=O)[O-] ZINC000004544317 181122443 /nfs/dbraw/zinc/12/24/43/181122443.db2.gz DXOYQVHGIODESM-QEJFABTCSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC/C=C/C[C@H]1O[C@@H]1C/C=C/C/C=C/CCCC(=O)[O-] ZINC000004544319 181122495 /nfs/dbraw/zinc/12/24/95/181122495.db2.gz DXOYQVHGIODESM-TUJVUJAKSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC/C=C/C[C@@H]1O[C@@H]1C/C=C/C/C=C/CCCC(=O)[O-] ZINC000004544321 181122535 /nfs/dbraw/zinc/12/25/35/181122535.db2.gz DXOYQVHGIODESM-PEXLBLHQSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004544323 181122598 /nfs/dbraw/zinc/12/25/98/181122598.db2.gz JBSCUHKPLGKXKH-LLZJRKGESA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004546433 181123306 /nfs/dbraw/zinc/12/33/06/181123306.db2.gz GCZRCCHPLVMMJE-WXMXURGXSA-N -1 0 320.473 5.188 50 0 in-vitro DKAARM CCCCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCC(=O)[O-] ZINC000004546585 574412369 /nfs/dbraw/zinc/41/23/69/574412369.db2.gz NLUNAYAEIJYXRB-VYOQERLCSA-N -1 0 320.473 5.188 50 0 endogenous,in-man DKAARM CCCCC/C=C\C/C=C\C=C\[C@H](O)C/C=C\CCCC(=O)[O-] ZINC000004546658 181123094 /nfs/dbraw/zinc/12/30/94/181123094.db2.gz NLUNAYAEIJYXRB-GTYUHVKWSA-N -1 0 320.473 5.188 50 0 in-vitro DKAARM CCCCC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCC(=O)[O-] ZINC000004546682 181123287 /nfs/dbraw/zinc/12/32/87/181123287.db2.gz KATOYYZUTNAWSA-VBLHFSPLSA-N -1 0 320.473 5.188 50 0 in-vitro DKAARM CCCCC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\CCCC(=O)[O-] ZINC000004546684 181123363 /nfs/dbraw/zinc/12/33/63/181123363.db2.gz KATOYYZUTNAWSA-AZFZJQGOSA-N -1 0 320.473 5.188 50 0 in-vitro DKAARM CC(C)CCCCCCCCCCCCCCCCC(=O)[O-] ZINC000004557048 181124837 /nfs/dbraw/zinc/12/48/37/181124837.db2.gz UCDAVJCKGYOYNI-UHFFFAOYSA-N -1 0 312.538 6.969 50 0 in-vitro DKAARM CCCCCc1ccc(OCCCC(=O)[O-])c(CCCCC)c1 ZINC000004566441 181125494 /nfs/dbraw/zinc/12/54/94/181125494.db2.gz RWRUKTWOERXGIE-UHFFFAOYSA-N -1 0 320.473 5.396 50 0 DKAARM O=C([O-])CCCCCCCCCCCCSc1ccccc1 ZINC000004566900 181125530 /nfs/dbraw/zinc/12/55/30/181125530.db2.gz UKWPHHUDOBNVCS-UHFFFAOYSA-N -1 0 322.514 6.154 50 0 DKAARM CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)[O-] ZINC000004575867 181125864 /nfs/dbraw/zinc/12/58/64/181125864.db2.gz PHCYXPLSQNMCRY-INIZCTEOSA-N -1 0 320.473 5.304 50 0 DKAARM CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004629861 574412363 /nfs/dbraw/zinc/41/23/63/574412363.db2.gz JSFATNQSLKRBCI-VAEKSGALSA-N -1 0 320.473 5.188 50 0 endogenous,in-man DKAARM CCCc1ccc(-c2nc3ccc(C)cc3c(C(=O)[O-])c2C)cc1 ZINC000004651900 181132267 /nfs/dbraw/zinc/13/22/67/181132267.db2.gz HZGTZCVVECSFEY-UHFFFAOYSA-N -1 0 319.404 5.169 50 0 DKAARM Cc1cccc2c(C(=O)[O-])cc(-c3ccc(CC(C)C)cc3)nc12 ZINC000004652209 181132085 /nfs/dbraw/zinc/13/20/85/181132085.db2.gz RBIUCRDEACBVGY-UHFFFAOYSA-N -1 0 319.404 5.107 50 0 DKAARM O=C([O-])CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO ZINC000004655386 181132909 /nfs/dbraw/zinc/13/29/09/181132909.db2.gz NNDIXBJHNLFJJP-DTLRTWKJSA-N -1 0 320.473 5.189 50 0 endogenous,in-man DKAARM CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004655428 181132892 /nfs/dbraw/zinc/13/28/92/181132892.db2.gz ZNHVWPKMFKADKW-LQWMCKPYSA-N -1 0 320.473 5.188 50 0 in-man DKAARM CCCCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCC(=O)[O-] ZINC000004655431 181132603 /nfs/dbraw/zinc/13/26/03/181132603.db2.gz GCZRCCHPLVMMJE-YZGNWCGPSA-N -1 0 320.473 5.188 50 0 in-vitro DKAARM Cc1ccccc1/C=C(\CCC(=O)[O-])c1nc2ccccc2s1 ZINC000005131385 181208042 /nfs/dbraw/zinc/20/80/42/181208042.db2.gz LFCZWDANJGULBY-NTCAYCPXSA-N -1 0 323.417 5.010 50 0 DKAARM CC[C@@H](C)c1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000005673985 181270944 /nfs/dbraw/zinc/27/09/44/181270944.db2.gz DUROZFAZGZTCTO-CQSZACIVSA-N -1 0 319.404 5.422 50 0 DKAARM CC[C@H](C)c1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000005674157 181270812 /nfs/dbraw/zinc/27/08/12/181270812.db2.gz DUROZFAZGZTCTO-AWEZNQCLSA-N -1 0 319.404 5.422 50 0 DKAARM O=C([O-])CCCCCCCCCCCSc1ccccc1 ZINC000005737898 181279173 /nfs/dbraw/zinc/27/91/73/181279173.db2.gz PNDNBWKFJSDPJJ-UHFFFAOYSA-N -1 0 308.487 5.764 50 0 DKAARM CCCCc1ccc(-c2cc(C(=O)[O-])c3cc(C)ccc3n2)cc1 ZINC000006043178 563330829 /nfs/dbraw/zinc/33/08/29/563330829.db2.gz OBBSXNIQMWIQIP-UHFFFAOYSA-N -1 0 319.404 5.251 50 0 DKAARM CCCc1ccc(-c2cc(C(=O)[O-])c3cc(C)cc(C)c3n2)cc1 ZINC000006046155 181307967 /nfs/dbraw/zinc/30/79/67/181307967.db2.gz AIQCBINKOKQECU-UHFFFAOYSA-N -1 0 319.404 5.169 50 0 DKAARM CC[C@@H](C)c1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1 ZINC000006117286 181313960 /nfs/dbraw/zinc/31/39/60/181313960.db2.gz YMYZEQZDAISYRL-CYBMUJFWSA-N -1 0 319.404 5.422 50 0 DKAARM CC[C@H](C)c1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1 ZINC000006121258 181314096 /nfs/dbraw/zinc/31/40/96/181314096.db2.gz YMYZEQZDAISYRL-ZDUSSCGKSA-N -1 0 319.404 5.422 50 0 DKAARM [O-]c1c(Cl)cc(Cl)c2ccc(/C=C/c3cccs3)nc12 ZINC000006338966 181331685 /nfs/dbraw/zinc/33/16/85/181331685.db2.gz CFILFDYOGDFECF-HWKANZROSA-N -1 0 322.216 5.479 50 0 DKAARM Cc1cccc(/C=C(\CCC(=O)[O-])c2nc3ccccc3s2)c1 ZINC000006790536 181389645 /nfs/dbraw/zinc/38/96/45/181389645.db2.gz VWJGOXKVHGFKKY-NTCAYCPXSA-N -1 0 323.417 5.010 50 0 DKAARM CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@H]2CC1 ZINC000008603302 563949435 /nfs/dbraw/zinc/94/94/35/563949435.db2.gz RSWGJHLUYNHPMX-QGZVKYPTSA-N -1 0 302.458 5.206 50 0 biogenic,in-vitro DKAARM CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)[O-] ZINC000008860490 563350872 /nfs/dbraw/zinc/35/08/72/563350872.db2.gz XSXIVVZCUAHUJO-HZJYTTRNSA-N -1 0 308.506 6.665 50 0 endogenous,in-man DKAARM CCCC[C@@H](CC)CO[P@](=O)([O-])OC[C@@H](CC)CCCC ZINC000012358608 563367139 /nfs/dbraw/zinc/36/71/39/563367139.db2.gz SEGLCEQVOFDUPX-IYBDPMFKSA-N -1 0 322.426 5.553 50 0 DKAARM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)[O-] ZINC000012358651 574412993 /nfs/dbraw/zinc/41/29/93/574412993.db2.gz SHGAZHPCJJPHSC-YCNIQYBTSA-N -1 0 300.442 5.603 50 0 aggregator,endogenous,world DKAARM CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496290 563370560 /nfs/dbraw/zinc/37/05/60/563370560.db2.gz JBSCUHKPLGKXKH-JHIAIUNDSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496295 181767799 /nfs/dbraw/zinc/76/77/99/181767799.db2.gz JBSCUHKPLGKXKH-UMIKWQAVSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] ZINC000012496298 563370442 /nfs/dbraw/zinc/37/04/42/563370442.db2.gz JBSCUHKPLGKXKH-KZTFMOQPSA-N -1 0 320.473 5.428 50 0 endogenous,in-man DKAARM CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)[O-] ZINC000012504416 563370690 /nfs/dbraw/zinc/37/06/90/563370690.db2.gz YZXBAPSDXZZRGB-CGRWFSSPSA-N -1 0 304.474 6.217 50 0 biogenic,in-vivo DKAARM CCCC[C@@H](CC)Cn1c(=S)[nH]nc1-c1ccc(Cl)cc1 ZINC000012505088 563370662 /nfs/dbraw/zinc/37/06/62/563370662.db2.gz GKJZTGBIBUSJOH-GFCCVEGCSA-N -1 0 323.893 5.477 50 0 DKAARM CC(/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\C(=O)[O-] ZINC000012661824 563372234 /nfs/dbraw/zinc/37/22/34/563372234.db2.gz SHGAZHPCJJPHSC-ZVCIMWCZSA-N -1 0 300.442 5.603 50 0 endogenous,fda DKAARM CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CS2)=C\C(=O)[O-] ZINC000013652278 563384397 /nfs/dbraw/zinc/38/43/97/563384397.db2.gz LWOPJLGICWVJGG-SEBRYRKESA-N -1 0 314.450 5.060 50 0 DKAARM CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@@H]1CCCCCCCC(=O)[O-] ZINC000013972452 331546335 /nfs/dbraw/zinc/54/63/35/331546335.db2.gz CONYTTFKIUJZOF-HCXYKTFWSA-N -1 0 308.506 6.044 50 0 in-vitro DKAARM O=C([O-])CCCCCCCCCCCCCCc1ccccc1 ZINC000014652078 563877733 /nfs/dbraw/zinc/87/77/33/563877733.db2.gz BKXIGVQZLPZYLM-UHFFFAOYSA-N -1 0 318.501 6.385 50 0 DKAARM CCCCC/C=C\CCCCCCCCCCCCC(=O)[O-] ZINC000015149683 181990980 /nfs/dbraw/zinc/99/09/80/181990980.db2.gz RMUJWENALAQPCS-SREVYHEPSA-N -1 0 310.522 6.889 50 0 in-vitro DKAARM Cc1ccc2ncc3c(sc(C(=O)[O-])c3-c3ccccc3)c2c1 ZINC000015828943 182019299 /nfs/dbraw/zinc/01/92/99/182019299.db2.gz KFDQFGGVAMSJSK-UHFFFAOYSA-N -1 0 319.385 5.123 50 0 DKAARM O=C([O-])c1c2ccccc2nc2c1CCCCCCCCCC2 ZINC000019735265 182140010 /nfs/dbraw/zinc/14/00/10/182140010.db2.gz SYYRWJCJTOMUDF-UHFFFAOYSA-N -1 0 311.425 5.152 50 0 DKAARM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C/C(C)=C/C(=O)[O-] ZINC000022066351 182307550 /nfs/dbraw/zinc/30/75/50/182307550.db2.gz SHGAZHPCJJPHSC-JPXMXQIXSA-N -1 0 300.442 5.603 50 0 in-vitro DKAARM CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C(=O)[O-] ZINC000030691356 563914788 /nfs/dbraw/zinc/91/47/88/563914788.db2.gz UUBHZHZSIKRVIV-KCXSXWJSSA-N -1 0 302.458 5.993 50 0 in-man DKAARM Cc1ccccc1/C=C(/CCC(=O)[O-])c1nc2ccccc2s1 ZINC000033775882 182721965 /nfs/dbraw/zinc/72/19/65/182721965.db2.gz LFCZWDANJGULBY-QINSGFPZSA-N -1 0 323.417 5.010 50 0 DKAARM CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)[O-] ZINC000033820311 563878305 /nfs/dbraw/zinc/87/83/05/563878305.db2.gz HOBAELRKJCKHQD-YHTMAJSVSA-N -1 0 306.490 6.441 50 0 in-vitro DKAARM CCCCC/C=C\C=C\CC/C=C\CCCCCCC(=O)[O-] ZINC000033822158 182723362 /nfs/dbraw/zinc/72/33/62/182723362.db2.gz ZSWYXLJIFJJAFJ-FQMWOSCKSA-N -1 0 306.490 6.441 50 0 DKAARM CC(/C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\C(=O)[O-] ZINC000033943508 571747594 /nfs/dbraw/zinc/74/75/94/571747594.db2.gz SHGAZHPCJJPHSC-CDMOMSTLSA-N -1 0 300.442 5.603 50 0 endogenous,fda DKAARM Cc1cc(C(=O)[O-])ccc1N[C@@H](C)c1cc(Cl)ccc1Cl ZINC000037120640 563457703 /nfs/dbraw/zinc/45/77/03/563457703.db2.gz CRXPUBPTCBZHOB-JTQLQIEISA-N -1 0 324.207 5.173 50 0 DKAARM Cc1cc(C(=O)[O-])ccc1N[C@H](C)c1cc(Cl)ccc1Cl ZINC000037120641 563458313 /nfs/dbraw/zinc/45/83/13/563458313.db2.gz CRXPUBPTCBZHOB-SNVBAGLBSA-N -1 0 324.207 5.173 50 0 DKAARM S=C([N-]c1ccccc1)Oc1ccc(-c2ccccc2)cc1 ZINC000043191205 183343450 /nfs/dbraw/zinc/34/34/50/183343450.db2.gz YXQZYTJSPHXOHR-UHFFFAOYSA-N -1 0 305.402 5.129 50 0 DKAARM CCCCCCc1ccc(C(=O)CCCCCCC(=O)[O-])cc1 ZINC000043214138 183345306 /nfs/dbraw/zinc/34/53/06/183345306.db2.gz DAHQMJPHPSNGJN-UHFFFAOYSA-N -1 0 318.457 5.417 50 0 DKAARM O=C([O-])/C=C/c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1 ZINC000044201344 183398930 /nfs/dbraw/zinc/39/89/30/183398930.db2.gz BVSRGPYASWRSFF-DUXPYHPUSA-N -1 0 317.555 5.005 50 0 DKAARM O=C([O-])c1ccc2ccccc2c1Cc1ccc2ccccc2c1 ZINC000045027570 563848132 /nfs/dbraw/zinc/84/81/32/563848132.db2.gz XOSKWXBPZRDJQQ-UHFFFAOYSA-N -1 0 312.368 5.282 50 0 DKAARM O=C([O-])c1ccccc1Nc1ccc2c(c1)oc1ccccc12 ZINC000055104265 563961687 /nfs/dbraw/zinc/96/16/87/563961687.db2.gz NRKLRXFLKMZQCY-UHFFFAOYSA-N -1 0 303.317 5.028 50 0 DKAARM Cc1cccc2sc([N-]c3nc4cc(Cl)ccc4o3)nc21 ZINC000057352852 184034970 /nfs/dbraw/zinc/03/49/70/184034970.db2.gz XDYXMYOYPXIJMF-UHFFFAOYSA-N -1 0 315.785 5.143 50 0 DKAARM Cc1ccc2nc([N-]c3nc4ccc(Cl)cc4s3)oc2c1 ZINC000057352943 184035495 /nfs/dbraw/zinc/03/54/95/184035495.db2.gz ONGQORQLSPSDKG-UHFFFAOYSA-N -1 0 315.785 5.143 50 0 DKAARM CCCCC[C@@H]1C[C@@H]1C[C@H]1C[C@H]1CCCCCCCC(=O)[O-] ZINC000058482294 563479318 /nfs/dbraw/zinc/47/93/18/563479318.db2.gz CONYTTFKIUJZOF-NCXUSEDFSA-N -1 0 308.506 6.044 50 0 in-vitro DKAARM CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@@](C)(C(=O)[O-])CCC[C@@]21C ZINC000058582386 184123499 /nfs/dbraw/zinc/12/34/99/184123499.db2.gz RWWVEQKPFPXLGL-UMGGQSCQSA-N -1 0 302.458 5.206 50 0 DKAARM CC(C)[C@@H]1CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1 ZINC000059713780 184139985 /nfs/dbraw/zinc/13/99/85/184139985.db2.gz ZJHGZCRUIYHIHW-NZODBCNPSA-N -1 0 304.474 5.286 50 0 DKAARM CC(C)[C@H]1CC[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C1 ZINC000059713781 184140227 /nfs/dbraw/zinc/14/02/27/184140227.db2.gz ZJHGZCRUIYHIHW-TWRRNRRFSA-N -1 0 304.474 5.286 50 0 DKAARM CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000064219883 184293179 /nfs/dbraw/zinc/29/31/79/184293179.db2.gz OQOCQFSPEWCSDO-JLNKQSITSA-N -1 0 316.485 6.383 50 0 in-vitro DKAARM O=C([O-])c1cc(Cl)cc(-c2cccc(Cl)c2Cl)c1 ZINC000065354267 184327157 /nfs/dbraw/zinc/32/71/57/184327157.db2.gz POZZPJZAKKECIV-UHFFFAOYSA-N -1 0 301.556 5.012 50 0 DKAARM O=C([O-])c1cc(Cl)cc(-c2ccc(Cl)cc2Cl)c1 ZINC000065354288 184326983 /nfs/dbraw/zinc/32/69/83/184326983.db2.gz BTQGANSTEJPECJ-UHFFFAOYSA-N -1 0 301.556 5.012 50 0 DKAARM O=C([O-])c1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1 ZINC000065354307 184327032 /nfs/dbraw/zinc/32/70/32/184327032.db2.gz ASEFQNSGEQMJPV-UHFFFAOYSA-N -1 0 301.556 5.012 50 0 DKAARM O=C([O-])c1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2)c1 ZINC000065354325 184326993 /nfs/dbraw/zinc/32/69/93/184326993.db2.gz RFBSGPNHCLXNKQ-UHFFFAOYSA-N -1 0 301.556 5.012 50 0 DKAARM O=C([O-])c1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1 ZINC000065354352 184327013 /nfs/dbraw/zinc/32/70/13/184327013.db2.gz WGBZTDFGSQRMFV-UHFFFAOYSA-N -1 0 301.556 5.012 50 0 DKAARM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC(=O)[O-] ZINC000071404881 574416575 /nfs/dbraw/zinc/41/65/75/574416575.db2.gz RLCKHJSFHOZMDR-FHWLQOOXSA-N -1 0 312.538 6.536 50 0 endogenous,in-man DKAARM CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)[O-] ZINC000071404883 574416582 /nfs/dbraw/zinc/41/65/82/574416582.db2.gz RLCKHJSFHOZMDR-OTWHNJEPSA-N -1 0 312.538 6.536 50 0 endogenous,in-man DKAARM O=C([O-])Cc1cccc2c(Cl)c(Cl)c(Cl)c(Cl)c12 ZINC000075261054 563862266 /nfs/dbraw/zinc/86/22/66/563862266.db2.gz NPCKDAGGPMSXBT-UHFFFAOYSA-N -1 0 323.990 5.081 50 0 DKAARM CC(C)(C)OC(=O)CCCCCCCCCCCCC(=O)[O-] ZINC000091294585 193032687 /nfs/dbraw/zinc/03/26/87/193032687.db2.gz MNMGREKTJAQGNV-UHFFFAOYSA-N -1 0 314.466 5.094 50 0 DKAARM [O-]c1c(Cl)cc(Cl)c2ccc(/C=C\c3cccs3)nc12 ZINC000096766409 185386730 /nfs/dbraw/zinc/38/67/30/185386730.db2.gz CFILFDYOGDFECF-HYXAFXHYSA-N -1 0 322.216 5.479 50 0 DKAARM O=C([O-])c1ccc(Oc2cccc(Cl)c2Cl)c(Cl)c1 ZINC000098210221 193792088 /nfs/dbraw/zinc/79/20/88/193792088.db2.gz NAFBPXSORBZBRV-UHFFFAOYSA-N -1 0 317.555 5.137 50 0 DKAARM CCCCCCCCOc1ccc(C(=O)[O-])cc1C(F)(F)F ZINC000115388503 563615826 /nfs/dbraw/zinc/61/58/26/563615826.db2.gz CAZVJSKHSOCIBU-UHFFFAOYSA-N -1 0 318.335 5.143 50 0 DKAARM CCCCC[C@@H]1C[C@@H]1C[C@@H]1C[C@H]1CCCCCCCC(=O)[O-] ZINC000144564657 563924277 /nfs/dbraw/zinc/92/42/77/563924277.db2.gz CONYTTFKIUJZOF-MKXGPGLRSA-N -1 0 308.506 6.044 50 0 in-vitro DKAARM Cc1ccc(-c2cc(C(=O)[O-])cc(-c3ccc(Cl)cc3)n2)cc1 ZINC000328579127 534181835 /nfs/dbraw/zinc/18/18/35/534181835.db2.gz SVUNRGQVGPUSLU-UHFFFAOYSA-N -1 0 323.779 5.076 50 0 DKAARM O=C([O-])c1c(-c2ccc(C(F)(F)F)cc2)coc1C1CCCC1 ZINC000725246420 563526075 /nfs/dbraw/zinc/52/60/75/563526075.db2.gz MMUIWCAYHZFOIU-UHFFFAOYSA-N -1 0 324.298 5.321 50 0 DKAARM