smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O[C@@H](CCCCCc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000001542794 209758936 /nfs/dbraw/zinc/75/89/36/209758936.db2.gz DDDYMWYRGWBBNA-IBGZPJMESA-N -1 0 346.854 5.284 10 0 EKAERM CCCCCOc1cc(CC(=O)[O-])cc(-c2ccc(Cl)cc2)c1 ZINC000002032676 201524360 /nfs/dbraw/zinc/52/43/60/201524360.db2.gz ZBVRSHIQQHJODM-UHFFFAOYSA-N -1 0 332.827 5.203 10 0 EKAERM CC[C@@H](C)c1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1 ZINC000003608174 210064472 /nfs/dbraw/zinc/06/44/72/210064472.db2.gz GXEMWUSHSIBTJU-CYBMUJFWSA-N -1 0 332.827 5.581 10 0 EKAERM CC[C@H](C)c1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1 ZINC000003608175 210064262 /nfs/dbraw/zinc/06/42/62/210064262.db2.gz GXEMWUSHSIBTJU-ZDUSSCGKSA-N -1 0 332.827 5.581 10 0 EKAERM Cc1ccc(-c2cc(C(=O)[O-])c3cc(Cl)cc(Cl)c3n2)s1 ZINC000003756878 210073237 /nfs/dbraw/zinc/07/32/37/210073237.db2.gz QMKJXPFNZZTZTL-UHFFFAOYSA-N -1 0 338.215 5.277 10 0 EKAERM Cc1cccc2c(C(=O)[O-])cc(-c3ccc(Cl)c(Cl)c3)nc12 ZINC000003757829 210073619 /nfs/dbraw/zinc/07/36/19/210073619.db2.gz OMBDUNOHUSNPNN-UHFFFAOYSA-N -1 0 332.186 5.215 10 0 EKAERM CC(/C=C/C1=C(C)CCCC1(C)C)=C\C=C\c1ccc(C(=O)[O-])cc1 ZINC000003785293 210075107 /nfs/dbraw/zinc/07/51/07/210075107.db2.gz YRNAHKPMDMVFMV-GMICYETFSA-N -1 0 336.475 6.427 10 0 in-man EKAERM Cc1cc2c(cc1Cc1ccc(C(=O)[O-])cc1)C(C)(C)CCC2(C)C ZINC000003834069 210078055 /nfs/dbraw/zinc/07/80/55/210078055.db2.gz GGMOAAYTTMGFAE-UHFFFAOYSA-N -1 0 336.475 5.633 10 0 EKAERM CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C(=O)[O-] ZINC000004095797 560193592 /nfs/dbraw/zinc/19/35/92/560193592.db2.gz CQJGVSCAFSXDSB-KURKYZTESA-N -1 0 326.521 5.715 10 0 in-vitro EKAERM CC(C)(C)c1ccc(OCc2ccc(C(=O)[O-])o2)c(C(C)(C)C)c1 ZINC000004227036 210146811 /nfs/dbraw/zinc/14/68/11/210146811.db2.gz UWBQJXNHNQYCQC-UHFFFAOYSA-N -1 0 330.424 5.152 10 0 EKAERM Cc1cccc2c(C(=O)[O-])cc(-c3c(Cl)cccc3Cl)nc12 ZINC000004227625 210148677 /nfs/dbraw/zinc/14/86/77/210148677.db2.gz JNBJSOHVLLAGJJ-UHFFFAOYSA-N -1 0 332.186 5.215 10 0 EKAERM COc1ccc2ccccc2c1-c1cc(C(=O)[O-])c2cccc(C)c2n1 ZINC000004227650 210148298 /nfs/dbraw/zinc/14/82/98/210148298.db2.gz LOBWIQCOYSBTGR-UHFFFAOYSA-N -1 0 343.382 5.070 10 0 EKAERM CCCCCOc1ccc(-c2cc(C(=O)[O-])c3cccc(C)c3n2)cc1 ZINC000004227651 210149168 /nfs/dbraw/zinc/14/91/68/210149168.db2.gz BOATVKHQXYPIQP-UHFFFAOYSA-N -1 0 349.430 5.477 10 0 EKAERM Cc1ccc2nc(-c3c(Cl)cccc3Cl)cc(C(=O)[O-])c2c1 ZINC000004227667 210148872 /nfs/dbraw/zinc/14/88/72/210148872.db2.gz ZJLRHISEKNLUDH-UHFFFAOYSA-N -1 0 332.186 5.215 10 0 EKAERM COc1ccc2ccccc2c1-c1cc(C(=O)[O-])c2cc(C)ccc2n1 ZINC000004227696 210147993 /nfs/dbraw/zinc/14/79/93/210147993.db2.gz RSCPIZCDYYQVMQ-UHFFFAOYSA-N -1 0 343.382 5.070 10 0 EKAERM Cc1ccc(C(C)(C)C)c(Oc2c(C)oc3cc([O-])ccc3c2=O)c1 ZINC000004227913 210149124 /nfs/dbraw/zinc/14/91/24/210149124.db2.gz SXUFINRVTDJKEJ-UHFFFAOYSA-N -1 0 338.403 5.205 10 0 EKAERM Cc1ccc(Oc2c(C)oc3cc([O-])ccc3c2=O)c(C(C)(C)C)c1 ZINC000004227915 210148305 /nfs/dbraw/zinc/14/83/05/210148305.db2.gz HJAGARHJJCHDOV-UHFFFAOYSA-N -1 0 338.403 5.205 10 0 EKAERM CCCC(C)(C)c1ccc(Oc2coc3cc([O-])ccc3c2=O)cc1 ZINC000004227916 210149063 /nfs/dbraw/zinc/14/90/63/210149063.db2.gz KHSVTLYYNKXLTK-UHFFFAOYSA-N -1 0 338.403 5.369 10 0 EKAERM Cc1cccc(C(C)(C)C)c1Oc1c(C)oc2cc([O-])ccc2c1=O ZINC000004227920 210148597 /nfs/dbraw/zinc/14/85/97/210148597.db2.gz VSWGHJCHDMUUHL-UHFFFAOYSA-N -1 0 338.403 5.205 10 0 EKAERM CCc1ccc(Oc2coc3cc([O-])ccc3c2=O)c(C(C)(C)C)c1 ZINC000004227923 210148953 /nfs/dbraw/zinc/14/89/53/210148953.db2.gz QQMLHPPQERUSIH-UHFFFAOYSA-N -1 0 338.403 5.151 10 0 EKAERM Cc1ccc(-c2ccc(Oc3coc4cc([O-])ccc4c3=O)cc2)cc1 ZINC000004227925 210148572 /nfs/dbraw/zinc/14/85/72/210148572.db2.gz MNFZVMOCAHGOMA-UHFFFAOYSA-N -1 0 344.366 5.266 10 0 EKAERM [O-]c1c(Cl)cc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000004335958 210174352 /nfs/dbraw/zinc/17/43/52/210174352.db2.gz ZSMNFZDPNSUVRP-UHFFFAOYSA-N -1 0 339.609 5.410 10 0 EKAERM CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)[O-] ZINC000004543779 210219097 /nfs/dbraw/zinc/21/90/97/210219097.db2.gz HVGRZDASOHMCSK-AVQMFFATSA-N -1 0 336.560 7.445 10 0 EKAERM CCCCC/C=C(\C/C=C\CCCCCCCC(=O)[O-])[N+](=O)[O-] ZINC000004654988 210238910 /nfs/dbraw/zinc/23/89/10/210238910.db2.gz ZYFTUIURWQWFKQ-QIAGQCQHSA-N -1 0 325.449 5.489 10 0 in-vivo EKAERM [O-]c1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl ZINC000004655111 560199534 /nfs/dbraw/zinc/19/95/34/560199534.db2.gz AVHHNFHLLZCWFH-UHFFFAOYSA-N -1 0 342.436 6.326 10 0 in-vitro EKAERM [O-]c1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1Cl ZINC000004655392 560199593 /nfs/dbraw/zinc/19/95/93/560199593.db2.gz WSDQWYJHILVUQZ-UHFFFAOYSA-N -1 0 342.436 6.326 10 0 in-vitro EKAERM CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)[O-] ZINC000004825704 210289567 /nfs/dbraw/zinc/28/95/67/210289567.db2.gz JMPZTWDLOGTBPM-OUQSKUGOSA-N -1 0 340.507 6.272 10 0 investigational EKAERM C/C(=C\c1ccc(C(=O)[O-])cc1)c1ccc2c(c1)SCCC2(C)C ZINC000004862632 210304464 /nfs/dbraw/zinc/30/44/64/210304464.db2.gz JGLODORGZKJZIF-WYMLVPIESA-N -1 0 338.472 5.719 10 0 EKAERM COC(=O)CCCCCCCCCCCCCCCCC(=O)[O-] ZINC000005440356 564032247 /nfs/dbraw/zinc/03/22/47/564032247.db2.gz RHRXFESGFLYUHB-UHFFFAOYSA-N -1 0 328.493 5.486 10 0 EKAERM CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)[C@H](O)C(=O)[O-] ZINC000005758925 560202950 /nfs/dbraw/zinc/20/29/50/560202950.db2.gz CGKMKXBKVBXUGK-MANSERQUSA-N -1 0 328.537 5.507 10 0 in-vitro EKAERM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)[C@H](O)C(=O)[O-] ZINC000005758967 560202927 /nfs/dbraw/zinc/20/29/27/560202927.db2.gz CGKMKXBKVBXUGK-OKYOBFRVSA-N -1 0 328.537 5.507 10 0 in-vitro EKAERM CC/C=C/C[C@H](O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000005761913 210531931 /nfs/dbraw/zinc/53/19/31/210531931.db2.gz SWTYBBUBEPPYCX-JSCAHPGKSA-N -1 0 344.495 5.520 10 0 EKAERM CCCC[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000005822005 201664049 /nfs/dbraw/zinc/66/40/49/201664049.db2.gz DRGCHZYNFDICTL-INIZCTEOSA-N -1 0 326.436 5.218 10 0 EKAERM Cc1ccc(O[C@H](CCCCCc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000006070963 210584628 /nfs/dbraw/zinc/58/46/28/210584628.db2.gz DDDYMWYRGWBBNA-LJQANCHMSA-N -1 0 346.854 5.284 10 0 EKAERM O=C([O-])c1ccc(/C=C/c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000006118716 210592655 /nfs/dbraw/zinc/59/26/55/210592655.db2.gz LKYXNMIEWBYPGZ-AATRIKPKSA-N -1 0 341.366 5.363 10 0 EKAERM CCN(CC)c1c(-c2ccc(C)cc2)nc2ccc(C)cc2c1C(=O)[O-] ZINC000011850112 211257482 /nfs/dbraw/zinc/25/74/82/211257482.db2.gz FWTBLHUSHLSPNR-UHFFFAOYSA-N -1 0 348.446 5.063 10 0 EKAERM CCN(CC)c1c(-c2ccc(C)cc2)nc2c(C)cccc2c1C(=O)[O-] ZINC000011850121 211258254 /nfs/dbraw/zinc/25/82/54/211258254.db2.gz YTPVVEZWTOSWQN-UHFFFAOYSA-N -1 0 348.446 5.063 10 0 EKAERM CCN(CC)c1c(-c2ccc(C)cc2C)nc2ccccc2c1C(=O)[O-] ZINC000011850157 211257376 /nfs/dbraw/zinc/25/73/76/211257376.db2.gz WZVMXEXUIWVGIZ-UHFFFAOYSA-N -1 0 348.446 5.063 10 0 EKAERM CCN(CC)c1c(-c2ccc(C)c(C)c2)nc2ccccc2c1C(=O)[O-] ZINC000011850166 211257726 /nfs/dbraw/zinc/25/77/26/211257726.db2.gz HFMMOKRKNDIHQT-UHFFFAOYSA-N -1 0 348.446 5.063 10 0 EKAERM CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC(=O)[O-] ZINC000012495854 211393314 /nfs/dbraw/zinc/39/33/14/211393314.db2.gz ORMFWDWAJNERRN-XUVXKRRUSA-N -1 0 326.565 6.926 10 0 endogenous,in-man EKAERM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCC(=O)[O-] ZINC000012495863 211393656 /nfs/dbraw/zinc/39/36/56/211393656.db2.gz ORMFWDWAJNERRN-SLFFLAALSA-N -1 0 326.565 6.926 10 0 endogenous,in-man EKAERM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)[C@@H](O)C(=O)[O-] ZINC000013508187 560217727 /nfs/dbraw/zinc/21/77/27/560217727.db2.gz CGKMKXBKVBXUGK-INDMIFKZSA-N -1 0 328.537 5.507 10 0 in-vitro EKAERM CCCCCC[C@@H](O)C/C=C\CCCCCCCCCC(=O)[O-] ZINC000013513310 560218061 /nfs/dbraw/zinc/21/80/61/560218061.db2.gz OONXYOAWMIVMCI-KWRJMZDGSA-N -1 0 326.521 5.860 10 0 in-vitro EKAERM CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)C(=O)C(=O)[O-] ZINC000013540451 560219130 /nfs/dbraw/zinc/21/91/30/560219130.db2.gz CQJGVSCAFSXDSB-RCCFBDPRSA-N -1 0 326.521 5.715 10 0 in-vitro EKAERM CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)C(=O)C(=O)[O-] ZINC000013540453 560219132 /nfs/dbraw/zinc/21/91/32/560219132.db2.gz CQJGVSCAFSXDSB-OKZBNKHCSA-N -1 0 326.521 5.715 10 0 in-vitro EKAERM CC1(C)CCC(C)(C)c2cc(Sc3ccc(C(=O)[O-])cc3)ccc21 ZINC000013758053 211633448 /nfs/dbraw/zinc/63/34/48/211633448.db2.gz VQSWHITYDQDEMN-UHFFFAOYSA-N -1 0 340.488 5.885 10 0 EKAERM Cc1cc(C)c(C)c2cc(-c3ccc(-c4ccc(C(=O)[O-])cc4)[nH]3)oc21 ZINC000013809532 201366786 /nfs/dbraw/zinc/36/67/86/201366786.db2.gz AQLDIMXEYKJMHT-UHFFFAOYSA-N -1 0 345.398 5.718 10 0 EKAERM C/C(=C\c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(C(=O)[O-])cc1 ZINC000013832718 211648541 /nfs/dbraw/zinc/64/85/41/211648541.db2.gz NUSIBKZXKHKYDB-JQIJEIRASA-N -1 0 348.486 6.294 10 0 EKAERM CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000014449061 560221623 /nfs/dbraw/zinc/22/16/23/560221623.db2.gz ZNEBXONKCYFJAF-MBRSJONVSA-N -1 0 344.495 5.520 10 0 in-vitro EKAERM CCCCCc1cc(C)c(CCCCCCCCCCC(=O)[O-])o1 ZINC000014592866 574413560 /nfs/dbraw/zinc/41/35/60/574413560.db2.gz QDTBMEGPXZUECM-UHFFFAOYSA-N -1 0 336.516 6.459 10 0 endogenous,in-man EKAERM Cc1cc(O)c(Cl)c(Oc2c(Cl)c(C)cc([O-])c2Cl)c1 ZINC000014722076 211755235 /nfs/dbraw/zinc/75/52/35/211755235.db2.gz QPVDWOREWKDUHK-UHFFFAOYSA-N -1 0 333.598 5.467 10 0 EKAERM CCc1ccc(-c2csc(NC(=O)C(CC)CC)c2C(=O)[O-])cc1 ZINC000020334212 202039137 /nfs/dbraw/zinc/03/91/37/202039137.db2.gz JCZPUEITIGYHDI-UHFFFAOYSA-N -1 0 345.464 5.050 10 0 EKAERM CCCCC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)[O-] ZINC000020334305 212120540 /nfs/dbraw/zinc/12/05/40/212120540.db2.gz MKUUMVZLZQAXHQ-UHFFFAOYSA-N -1 0 345.464 5.365 10 0 EKAERM CC(C)c1ccc(-c2csc(NC(=O)C(C)(C)C)c2C(=O)[O-])cc1 ZINC000020334310 212120485 /nfs/dbraw/zinc/12/04/85/212120485.db2.gz GNECSAPIASBTCT-UHFFFAOYSA-N -1 0 345.464 5.221 10 0 EKAERM CC(C)CC(=O)Nc1scc(-c2ccc(C(C)C)cc2)c1C(=O)[O-] ZINC000020334318 212120680 /nfs/dbraw/zinc/12/06/80/212120680.db2.gz XRBTXZYOMHEDQA-UHFFFAOYSA-N -1 0 345.464 5.221 10 0 EKAERM CCC(CC)C(=O)Nc1sc(C)c(-c2ccc(C)cc2)c1C(=O)[O-] ZINC000020334519 212120623 /nfs/dbraw/zinc/12/06/23/212120623.db2.gz RUDQJFJIPQNDTJ-UHFFFAOYSA-N -1 0 345.464 5.105 10 0 EKAERM O=C(CCC1CCCCC1)Nc1sc2c(c1C(=O)[O-])CCCCC2 ZINC000020334952 212120583 /nfs/dbraw/zinc/12/05/83/212120583.db2.gz HQYBYJPVYZKHEO-UHFFFAOYSA-N -1 0 349.496 5.014 10 0 EKAERM COc1cc(C)c(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])c(C)c1C ZINC000022047718 212272043 /nfs/dbraw/zinc/27/20/43/212272043.db2.gz IHUNBGSDBOWDMA-CJJRUFRZSA-N -1 0 326.436 5.167 10 0 in-vitro EKAERM CCC(/C=C/c1cc(C(=O)[O-])c2cc(Br)ccc2n1)CC ZINC000022144760 212279230 /nfs/dbraw/zinc/27/92/30/212279230.db2.gz LGEPLLORHCONBS-FNORWQNLSA-N -1 0 348.240 5.145 10 0 EKAERM CCCCC[C@@H](O)CC/C=C\CCCCCCCCCC(=O)[O-] ZINC000026577381 212526104 /nfs/dbraw/zinc/52/61/04/212526104.db2.gz PSCHFNUUMNHLGK-ZMOVQZPESA-N -1 0 326.521 5.860 10 0 EKAERM C/C(=C\c1ccccc1C(=O)[O-])c1ccc2c(c1)C(C)(C)CCC2(C)C ZINC000026641408 212527984 /nfs/dbraw/zinc/52/79/84/212527984.db2.gz NKHXGKGXOLIAEA-JQIJEIRASA-N -1 0 348.486 6.294 10 0 EKAERM CC(C)c1ccc(O[C@](C)(C(=O)[O-])[C@@H](C)c2ccc(Cl)cc2)cc1 ZINC000027525369 212561557 /nfs/dbraw/zinc/56/15/57/212561557.db2.gz XNPGIRCXGHDZNF-XOBRGWDASA-N -1 0 346.854 5.489 10 0 EKAERM CC(C)c1ccc(C[C@@](C)(Cc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000027526883 202155729 /nfs/dbraw/zinc/15/57/29/202155729.db2.gz ZEMPFWJPDQMVKE-FQEVSTJZSA-N -1 0 330.855 5.340 10 0 EKAERM CC(C)c1ccc(C[C@](C)(Cc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000027526885 212561808 /nfs/dbraw/zinc/56/18/08/212561808.db2.gz ZEMPFWJPDQMVKE-HXUWFJFHSA-N -1 0 330.855 5.340 10 0 EKAERM CCCCCc1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1 ZINC000028765496 212634874 /nfs/dbraw/zinc/63/48/74/212634874.db2.gz SMTNMRSOIFRCHY-UHFFFAOYSA-N -1 0 346.854 5.801 10 0 EKAERM Cc1ccc(Oc2ccc(C(C)(C)C)cc2Cl)c(CC(=O)[O-])c1 ZINC000028765498 212635353 /nfs/dbraw/zinc/63/53/53/212635353.db2.gz APVZNDLVGBWEDI-UHFFFAOYSA-N -1 0 332.827 5.365 10 0 EKAERM CCCCc1ccc(Oc2ccc(C)cc2CC(=O)[O-])c(Cl)c1 ZINC000028765615 202176706 /nfs/dbraw/zinc/17/67/06/202176706.db2.gz OVXMDIKAIMZBBC-UHFFFAOYSA-N -1 0 332.827 5.410 10 0 EKAERM CCCCc1ccc(Oc2ccc(C)cc2Cl)c(CC(=O)[O-])c1 ZINC000028765783 212634933 /nfs/dbraw/zinc/63/49/33/212634933.db2.gz PZBJHBOHVZZPIL-UHFFFAOYSA-N -1 0 332.827 5.410 10 0 EKAERM Cc1ccc(Oc2ccc(C(F)(F)F)cc2CC(=O)[O-])c(Cl)c1 ZINC000028766972 202176177 /nfs/dbraw/zinc/17/61/77/202176177.db2.gz AIKODNVNFCNSKF-UHFFFAOYSA-N -1 0 344.716 5.087 10 0 EKAERM Cc1ccc(Oc2cc(C)c(Cl)cc2Cl)c(CC(=O)[O-])c1 ZINC000028766991 202176608 /nfs/dbraw/zinc/17/66/08/202176608.db2.gz CBGGCCOJDILQAQ-UHFFFAOYSA-N -1 0 325.191 5.030 10 0 EKAERM Cc1ccc(Oc2cc(C)c(Cl)cc2CC(=O)[O-])c(Cl)c1 ZINC000028767346 202177023 /nfs/dbraw/zinc/17/70/23/202177023.db2.gz DWYYEDWDKZJBTK-UHFFFAOYSA-N -1 0 325.191 5.030 10 0 EKAERM O=C([O-])Cc1ccccc1Oc1c(Cl)ccc(Cl)c1Cl ZINC000028768774 212636170 /nfs/dbraw/zinc/63/61/70/212636170.db2.gz SMEBQKOEZJSVSV-UHFFFAOYSA-N -1 0 331.582 5.066 10 0 EKAERM Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc2c1C(=O)[O-] ZINC000029327729 581092313 /nfs/dbraw/zinc/09/23/13/581092313.db2.gz LORDHVAFEHVZBC-UHFFFAOYSA-N -1 0 339.394 5.575 10 0 EKAERM CCC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000031166410 564176404 /nfs/dbraw/zinc/17/64/04/564176404.db2.gz KAOMOVYHGLSFHQ-UTOQUPLUSA-N -1 0 344.495 6.276 10 0 endogenous,in-man EKAERM Cc1cc2c(cc1Cl)nc(-c1ccc(Cl)cc1)cc2C(=O)[O-] ZINC000032286833 212795127 /nfs/dbraw/zinc/79/51/27/212795127.db2.gz KERDUWJAFCRAFR-UHFFFAOYSA-N -1 0 332.186 5.215 10 0 EKAERM CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)[O-] ZINC000033820324 201075560 /nfs/dbraw/zinc/07/55/60/201075560.db2.gz AVKOENOBFIYBSA-GUTOPQIJSA-N -1 0 330.512 6.773 10 0 EKAERM Cc1ccc([C@@H](CCC(c2ccccc2)c2ccccc2)C(=O)[O-])cc1 ZINC000033868829 212966090 /nfs/dbraw/zinc/96/60/90/212966090.db2.gz NIEQSZBDVRCUPF-HSZRJFAPSA-N -1 0 344.454 5.776 10 0 EKAERM 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ZINC000039219154 213232802 /nfs/dbraw/zinc/23/28/02/213232802.db2.gz GSYVFTFCSHPWKC-NSHDSACASA-N -1 0 329.610 5.058 10 0 EKAERM Cc1cc(C)c2nc(SCc3ccccc3C(=O)[O-])cc(C)c2c1 ZINC000040167318 213278373 /nfs/dbraw/zinc/27/83/73/213278373.db2.gz JCMNKZIZHRTEQK-UHFFFAOYSA-N -1 0 337.444 5.151 10 0 EKAERM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCC(=O)[O-])NO ZINC000040504907 213325797 /nfs/dbraw/zinc/32/57/97/213325797.db2.gz RIBICZLEFQTZEU-CABOLEKPSA-N -1 0 335.488 5.174 10 0 EKAERM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)[O-])NO ZINC000040504911 213326208 /nfs/dbraw/zinc/32/62/08/213326208.db2.gz RIBICZLEFQTZEU-JGKLHWIESA-N -1 0 335.488 5.174 10 0 EKAERM Cc1cc(Nc2ccccc2C(=O)[O-])c2ccc(C(F)(F)F)cc2n1 ZINC000040570846 213352319 /nfs/dbraw/zinc/35/23/19/213352319.db2.gz WLNZCAXXQXFQBE-UHFFFAOYSA-N -1 0 346.308 5.004 10 0 EKAERM O=C([O-])c1cc2c(cncc2Nc2ccc(-c3ccccc3)cc2)s1 ZINC000040834464 213391559 /nfs/dbraw/zinc/39/15/59/213391559.db2.gz PJMDRNYVBADPKZ-UHFFFAOYSA-N -1 0 346.411 5.405 10 0 EKAERM O=C([O-])c1cc2c(cncc2Oc2ccc(-c3ccccc3)cc2)s1 ZINC000040916910 213399391 /nfs/dbraw/zinc/39/93/91/213399391.db2.gz ZKPZZOFVDONWEO-UHFFFAOYSA-N -1 0 347.395 5.454 10 0 EKAERM Cc1ccc2c(c1)[nH]c(C(=O)[O-])c2Sc1ccc(C(C)C)cc1 ZINC000049453365 214008035 /nfs/dbraw/zinc/00/80/35/214008035.db2.gz RXAXGMBIMVMWDS-UHFFFAOYSA-N -1 0 325.433 5.449 10 0 EKAERM CC(C)c1ccc(-c2cn3c(n2)sc2cc(C(=O)[O-])ccc23)cc1 ZINC000049453649 214008964 /nfs/dbraw/zinc/00/89/64/214008964.db2.gz QWXXKLIYPXGRMH-UHFFFAOYSA-N -1 0 336.416 5.038 10 0 EKAERM Cc1nc(Oc2cc(C)c(Cl)cc2C(C)C)sc1C(=O)[O-] ZINC000049470385 214010348 /nfs/dbraw/zinc/01/03/48/214010348.db2.gz QRNPRGJJUBDLHX-UHFFFAOYSA-N -1 0 325.817 5.027 10 0 EKAERM Cc1ccc(Cn2c(C(=O)[O-])cc3oc(-c4ccc(F)cc4)cc32)cc1 ZINC000053994389 214210028 /nfs/dbraw/zinc/21/00/28/214210028.db2.gz JAILCXDYIUHNFV-UHFFFAOYSA-N -1 0 349.361 5.095 10 0 EKAERM CCCCC[C@@H](O)CCC[C@H](CCCCCCC(=O)[O-])C(=O)CC ZINC000059903138 214625443 /nfs/dbraw/zinc/62/54/43/214625443.db2.gz FHERSMHWJQVOBK-ZWKOTPCHSA-N -1 0 342.520 5.118 10 0 EKAERM CCCCC[C@@](C)(O)CCC[C@H](CCCCCCC(=O)[O-])C(C)=O ZINC000059903441 214625946 /nfs/dbraw/zinc/62/59/46/214625946.db2.gz BMOURHSOVAKOBH-AZUAARDMSA-N -1 0 342.520 5.118 10 0 EKAERM CC1=C(CC(=O)[O-])c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1 ZINC000064633831 214796428 /nfs/dbraw/zinc/79/64/28/214796428.db2.gz QCXBVGNDRYQVJO-GRSHGNNSSA-N -1 0 336.406 5.752 10 0 in-vitro EKAERM O=C([O-])c1cc(-c2ccccc2C(F)(F)F)cc(C(F)(F)F)c1 ZINC000065354213 214873309 /nfs/dbraw/zinc/87/33/09/214873309.db2.gz YZCUSXWZQMADKV-UHFFFAOYSA-N -1 0 334.215 5.089 10 0 EKAERM O=C([O-])c1ccc(Cl)cc1-c1ccccc1OCc1ccccc1 ZINC000065355178 214873286 /nfs/dbraw/zinc/87/32/86/214873286.db2.gz TYOLLSUSMNZVNB-UHFFFAOYSA-N -1 0 338.790 5.284 10 0 EKAERM O=C([O-])c1ccc(Cl)cc1-c1cccc(OCc2ccccc2)c1 ZINC000065355206 214874055 /nfs/dbraw/zinc/87/40/55/214874055.db2.gz AOHNKSYNYSUJRA-UHFFFAOYSA-N -1 0 338.790 5.284 10 0 EKAERM O=C([O-])c1ccc(Cl)cc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355234 214874295 /nfs/dbraw/zinc/87/42/95/214874295.db2.gz BTLJTICUBSIMOK-UHFFFAOYSA-N -1 0 338.790 5.284 10 0 EKAERM O=C([O-])c1c(Cl)cccc1-c1ccc(OCc2ccccc2)cc1 ZINC000065355235 202836273 /nfs/dbraw/zinc/83/62/73/202836273.db2.gz AFSMNJXFHLPDEN-UHFFFAOYSA-N -1 0 338.790 5.284 10 0 EKAERM CC(C)(C)OC(=O)Nc1ccc(-c2cc(Cl)cc(C(=O)[O-])c2)cc1 ZINC000065355401 214874204 /nfs/dbraw/zinc/87/42/04/214874204.db2.gz DYHOOLGZANTFJX-UHFFFAOYSA-N -1 0 347.798 5.052 10 0 EKAERM CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)[O-] ZINC000068735430 215330207 /nfs/dbraw/zinc/33/02/07/215330207.db2.gz MBMBGCFOFBJSGT-SPLYAIOESA-N -1 0 328.496 6.549 10 0 EKAERM Cc1ccc(-c2nc(Nc3ccc(C(=O)[O-])cc3)cc(C(C)C)n2)cc1 ZINC000070452761 215693781 /nfs/dbraw/zinc/69/37/81/215693781.db2.gz ONWQTTNGLOTFDE-UHFFFAOYSA-N -1 0 347.418 5.017 10 0 EKAERM CCOc1ccc(-c2c3cnc4ccccc4c3sc2C(=O)[O-])cc1 ZINC000085346422 217660141 /nfs/dbraw/zinc/66/01/41/217660141.db2.gz VXARBNVOOBRTLS-UHFFFAOYSA-N -1 0 349.411 5.213 10 0 EKAERM Cc1ccc(-c2c3cnc4cc(F)ccc4c3sc2C(=O)[O-])cc1 ZINC000085346636 217660028 /nfs/dbraw/zinc/66/00/28/217660028.db2.gz SMWLLJCEIWAXFX-UHFFFAOYSA-N -1 0 337.375 5.262 10 0 EKAERM O=C([O-])/C(=C\c1ccc(Sc2ccccc2)cc1)c1ccccc1 ZINC000085347734 563973756 /nfs/dbraw/zinc/97/37/56/563973756.db2.gz SFLGVQAYEJUEIN-HKWRFOASSA-N -1 0 332.424 5.463 10 0 EKAERM O=C([O-])c1cc(Cl)ccc1Sc1ccc(Cl)c(Cl)c1 ZINC000088303562 217744752 /nfs/dbraw/zinc/74/47/52/217744752.db2.gz SLWYSGBFXJWSGG-UHFFFAOYSA-N -1 0 333.623 5.496 10 0 EKAERM O=C([O-])CCCCCCCCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000090443405 217929979 /nfs/dbraw/zinc/92/99/79/217929979.db2.gz QTUMMVSFJPZDHT-UHFFFAOYSA-N -1 0 338.447 5.742 10 0 EKAERM CC(=O)CCCCCCCCCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000095933391 203769400 /nfs/dbraw/zinc/76/94/00/203769400.db2.gz PIWUQUHPGAGSRC-LJQANCHMSA-N -1 0 340.548 6.538 10 0 EKAERM Cc1c(-c2ccc(C3CCCC3)cc2)nc2ccccc2c1C(=O)[O-] ZINC000098180505 219086850 /nfs/dbraw/zinc/08/68/50/219086850.db2.gz IEWKLGNDKNTSTL-UHFFFAOYSA-N -1 0 331.415 5.566 10 0 EKAERM Cc1cccc2c1nc(-c1ccccc1)c(-c1ccccc1)c2C(=O)[O-] ZINC000098180506 219086356 /nfs/dbraw/zinc/08/63/56/219086356.db2.gz CKULUZPDTKXKET-UHFFFAOYSA-N -1 0 339.394 5.575 10 0 EKAERM CCC[C@H](C(=O)[O-])c1cnc2sc(C)cc2c1-c1ccc(C)cc1 ZINC000103300973 219286882 /nfs/dbraw/zinc/28/68/82/219286882.db2.gz NLQXMRBZYMCREK-HNNXBMFYSA-N -1 0 339.460 5.548 10 0 EKAERM CCC[C@@H](C(=O)[O-])c1cnc2sc(C)cc2c1-c1ccc(C)cc1 ZINC000103300975 219287320 /nfs/dbraw/zinc/28/73/20/219287320.db2.gz NLQXMRBZYMCREK-OAHLLOKOSA-N -1 0 339.460 5.548 10 0 EKAERM CC1=C(CC(=O)[O-])c2cc(F)ccc2C1C(=S)c1ccc(C)cc1 ZINC000103639180 219318651 /nfs/dbraw/zinc/31/86/51/219318651.db2.gz GYLTWYKQKDILGG-FMQUCBEESA-N -1 0 340.419 5.194 10 0 EKAERM O=C([O-])c1cccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1 ZINC000104046057 219342362 /nfs/dbraw/zinc/34/23/62/219342362.db2.gz LFCMISILEALGTM-UHFFFAOYSA-N -1 0 336.001 5.665 10 0 EKAERM O=C([O-])c1ccc(Cl)cc1Sc1cc(Cl)ccc1Cl ZINC000104181215 219355545 /nfs/dbraw/zinc/35/55/45/219355545.db2.gz NPHIUFBKYMTXPW-UHFFFAOYSA-N -1 0 333.623 5.496 10 0 EKAERM O=C([O-])c1cc(Cl)ccc1Sc1cc(Cl)ccc1Cl ZINC000110449973 220037255 /nfs/dbraw/zinc/03/72/55/220037255.db2.gz JFZFZBYYTHGHIG-UHFFFAOYSA-N -1 0 333.623 5.496 10 0 EKAERM CCC[C@](C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)[O-] ZINC000167549730 528484263 /nfs/dbraw/zinc/48/42/63/528484263.db2.gz AMCZUFIBNJETQH-FQEVSTJZSA-N -1 0 336.541 6.017 10 0 EKAERM CCC[C@@](C)(Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)[O-] ZINC000167549832 527915656 /nfs/dbraw/zinc/91/56/56/527915656.db2.gz AMCZUFIBNJETQH-HXUWFJFHSA-N -1 0 336.541 6.017 10 0 EKAERM CCCC[C@H](Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)[O-] ZINC000167550907 528999259 /nfs/dbraw/zinc/99/92/59/528999259.db2.gz VWKMZKHUIBFVKB-KRWDZBQOSA-N -1 0 336.541 6.017 10 0 EKAERM CCCC[C@@H](Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(=O)[O-] ZINC000167551027 528863094 /nfs/dbraw/zinc/86/30/94/528863094.db2.gz VWKMZKHUIBFVKB-QGZVFWFLSA-N -1 0 336.541 6.017 10 0 EKAERM CC/C=C/C/C=C/C/C=C\C/C=C/C/C=C\C/C=C\CCC(=O)[O-] ZINC000169290016 528768422 /nfs/dbraw/zinc/76/84/22/528768422.db2.gz MBMBGCFOFBJSGT-ZGUGRGLUSA-N -1 0 328.496 6.549 10 0 EKAERM Cc1cc(NC(=O)c2cc(Cl)ccc2[O-])c2ccccc2c1N=O ZINC000211833271 241085881 /nfs/dbraw/zinc/08/58/81/241085881.db2.gz XBOJGFUKPJXEBO-UHFFFAOYSA-N -1 0 340.766 5.157 10 0 EKAERM O=C([O-])c1cc2ccnc(Nc3ccc(-c4ccccc4)cc3)c2s1 ZINC000211866336 241085766 /nfs/dbraw/zinc/08/57/66/241085766.db2.gz MDBGHAOGNLCQAB-UHFFFAOYSA-N -1 0 346.411 5.405 10 0 EKAERM CC(C)(C)c1ccc(Nc2cncc3sc(C(=O)[O-])cc32)cc1 ZINC000211866425 241085585 /nfs/dbraw/zinc/08/55/85/241085585.db2.gz NSZPNEVQFLCGRX-UHFFFAOYSA-N -1 0 326.421 5.036 10 0 EKAERM CCCCC/C=C/C/C=C/C/C=C/CCCC/C=C/CCC(=O)[O-] ZINC000256086518 534958768 /nfs/dbraw/zinc/95/87/68/534958768.db2.gz DFNQVYRKLOONGO-QBDLOWDWSA-N -1 0 332.528 6.997 10 0 EKAERM CCCCC/C=C/C/C=C/C/C=C\CCCC/C=C/CCC(=O)[O-] ZINC000256086519 534958911 /nfs/dbraw/zinc/95/89/11/534958911.db2.gz DFNQVYRKLOONGO-WXLUBOCISA-N -1 0 332.528 6.997 10 0 EKAERM CC/C=C/C[C@H](O)/C=C/C=C/C/C=C/C/C=C\C/C=C/CCC(=O)[O-] ZINC000306147101 257926439 /nfs/dbraw/zinc/92/64/39/257926439.db2.gz SWTYBBUBEPPYCX-CQBYODGHSA-N -1 0 344.495 5.520 10 0 EKAERM O=C([O-])CCc1c2cccc(Cl)c2[nH]c1-c1ccc(Cl)cc1 ZINC000616573261 564177368 /nfs/dbraw/zinc/17/73/68/564177368.db2.gz ZLZPQTQVRUDVIQ-UHFFFAOYSA-N -1 0 334.202 5.159 10 0 EKAERM CC(C)CCc1occ(-c2ccc(C(F)(F)F)cc2)c1C(=O)[O-] ZINC000725245798 563976103 /nfs/dbraw/zinc/97/61/03/563976103.db2.gz HPWAFHAONABZQA-UHFFFAOYSA-N -1 0 326.314 5.252 10 0 EKAERM