smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1 ZINC000066103566 215011989 /nfs/dbraw/zinc/01/19/89/215011989.db2.gz YDRSPUMUIIHFDU-UHFFFAOYSA-N -1 0 332.399 4.950 1 0 EJAFRM O=C([O-])/C=C(\CCc1ccc(Br)cc1F)c1ccccc1 ZINC000042988520 213548790 /nfs/dbraw/zinc/54/87/90/213548790.db2.gz TXZZTTXGFQGOTL-GXDHUFHOSA-N -1 0 349.199 4.689 1 0 EJAFRM O=C([O-])c1cc(-c2ccccc2)nc2cc(Nc3nccs3)ccc21 ZINC000103293762 219285327 /nfs/dbraw/zinc/28/53/27/219285327.db2.gz PIWSKUIJNHOQGF-UHFFFAOYSA-N -1 0 347.399 4.800 1 0 EJAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(C4CCCCC4)c3[nH]c21 ZINC000039198784 213231928 /nfs/dbraw/zinc/23/19/28/213231928.db2.gz QVZBOXQHOQAQBD-OAQYLSRUSA-N -1 0 341.451 4.868 1 0 EJAFRM CCc1cccc2c(/C=C/C(=O)[O-])cc(OCc3ccccc3)c(O)c12 ZINC000027523489 202156320 /nfs/dbraw/zinc/15/63/20/202156320.db2.gz ZBCCQKMCPATIEA-VAWYXSNFSA-N -1 0 348.398 4.785 1 0 EJAFRM O=C([O-])c1cc2c(nc(-c3ccccc3)n2C2CCCCC2)s1 ZINC000035899689 213051357 /nfs/dbraw/zinc/05/13/57/213051357.db2.gz AMZYXSDXTBKFSI-UHFFFAOYSA-N -1 0 326.421 4.968 1 0 EJAFRM COc1ccc(C(=O)c2coc3cc(Cl)c([O-])c(Cl)c32)cc1 ZINC000072178249 216066658 /nfs/dbraw/zinc/06/66/58/216066658.db2.gz HHTQNNJUUCJGBH-UHFFFAOYSA-N -1 0 337.158 4.685 1 0 EJAFRM Cc1ccccc1-c1cc(F)c(Nc2ncccc2C(=O)[O-])c(F)c1 ZINC000072284414 216114201 /nfs/dbraw/zinc/11/42/01/216114201.db2.gz KAKCEWONTWMNAW-UHFFFAOYSA-N -1 0 340.329 4.777 1 0 EJAFRM Cc1c(CCCCc2ccccc2)nc2ccc(F)cc2c1C(=O)[O-] ZINC000029330389 212662898 /nfs/dbraw/zinc/66/28/98/212662898.db2.gz SXTJZCJVYYJADE-UHFFFAOYSA-N -1 0 337.394 4.946 1 0 EJAFRM Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)[O-] ZINC000073162760 216359840 /nfs/dbraw/zinc/35/98/40/216359840.db2.gz URTJMIVKGVYGCU-UHFFFAOYSA-N -1 0 349.814 4.978 1 0 EJAFRM CC[C@@]1(CC(=O)[O-])OCCc2c1sc1c2c(Cl)ccc1Cl ZINC000013980190 211661859 /nfs/dbraw/zinc/66/18/59/211661859.db2.gz BQBALBFCEWAXBB-HNNXBMFYSA-N -1 0 345.247 4.861 1 0 EJAFRM C/C(=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1)CCC(=O)[O-] ZINC000085589201 217680495 /nfs/dbraw/zinc/68/04/95/217680495.db2.gz NECINJBBPZOJSN-QARGNGGGSA-N -1 0 332.440 4.684 1 0 endogenous,in-man EJAFRM COc1ccccc1[C@H]1Nc2ccc(C(=O)[O-])cc2[C@@H]2[C@H]1[C@@H]1CC[C@H]2C1 ZINC000006389410 210628150 /nfs/dbraw/zinc/62/81/50/210628150.db2.gz IZWUCCUWLLDQMI-HMLKNOLNSA-N -1 0 349.430 4.690 1 0 EJAFRM CCCCC/C=C\C[C@@H](O)/C=C/C=C/CCC(=O)CCCC(=O)[O-] ZINC000085589183 571784216 /nfs/dbraw/zinc/78/42/16/571784216.db2.gz RUTQOBJLGHUCJC-ATHKOCGESA-N -1 0 336.472 4.591 1 0 endogenous,in-man EJAFRM O=C([O-])Cc1cn(Cc2cccc(Cl)c2)c2cc(Cl)ccc12 ZINC000103264220 219279542 /nfs/dbraw/zinc/27/95/42/219279542.db2.gz IGMNWOCOPOSQLW-UHFFFAOYSA-N -1 0 334.202 4.624 1 0 EJAFRM Nc1ncc(-c2cccc(-c3ccccc3)c2)c2cc(C(=O)[O-])sc21 ZINC000040916296 213399338 /nfs/dbraw/zinc/39/93/38/213399338.db2.gz QLIFJRVNFVGUEN-UHFFFAOYSA-N -1 0 346.411 4.911 1 0 EJAFRM COc1c(C(C)C)ccc2c1CC[C@H]1C(C)=C(C(=O)[O-])CC[C@]21C ZINC000001856370 291012471 /nfs/dbraw/zinc/01/24/71/291012471.db2.gz UAEUNTXALQHLMF-UWJYYQICSA-N -1 0 328.452 4.834 1 0 biogenic,in-vitro EJAFRM O=C([O-])C1=Cc2cc([C@@H](C3CCCCC3)n3ccnc3)sc2CC1 ZINC000028262459 202168140 /nfs/dbraw/zinc/16/81/40/202168140.db2.gz ULIHGEPRSAKTSL-GOSISDBHSA-N -1 0 342.464 4.529 1 0 EJAFRM CC(C)CCCCCCCCOC(=O)CCCCCNC(=O)[O-] ZINC000029041656 202179939 /nfs/dbraw/zinc/17/99/39/202179939.db2.gz OPQKCOSBCMUSHS-UHFFFAOYSA-N -1 0 329.481 4.744 1 0 EJAFRM CC(C)c1cccc(CC[C@@]2(C3CCCC3)CC([O-])=CC(=O)O2)c1 ZINC000036350465 213087463 /nfs/dbraw/zinc/08/74/63/213087463.db2.gz PBCKOBZTPBNOBL-NRFANRHFSA-N -1 0 328.452 4.578 1 0 EJAFRM CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)[O-])cc1 ZINC000071296042 215755799 /nfs/dbraw/zinc/75/57/99/215755799.db2.gz KWFCJFTZAXQGSP-UHFFFAOYSA-N -1 0 347.418 4.846 1 0 EJAFRM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2cc(Cl)ccc21 ZINC000035086918 213008265 /nfs/dbraw/zinc/00/82/65/213008265.db2.gz PLWJHTIMCZWJQA-UHFFFAOYSA-N -1 0 334.158 4.612 1 0 EJAFRM CC(C)c1ccc(CC[C@@]2(C3CCCC3)CC([O-])=CC(=O)O2)cc1 ZINC000035013127 202283278 /nfs/dbraw/zinc/28/32/78/202283278.db2.gz KGJJXYKXFVQFOX-NRFANRHFSA-N -1 0 328.452 4.578 1 0 EJAFRM CCCCCOc1cc(/C=C/C(=O)[O-])c2cccc(CC)c2c1O ZINC000027523216 212560388 /nfs/dbraw/zinc/56/03/88/212560388.db2.gz YURDQCJKPCIDKX-ZHACJKMWSA-N -1 0 328.408 4.775 1 0 EJAFRM COc1ccc2c(cc(CC(=O)[O-])cc2Cc2ccc(Cl)cc2)c1 ZINC000026644959 212528052 /nfs/dbraw/zinc/52/80/52/212528052.db2.gz MEXZUEHOTWFTEA-UHFFFAOYSA-N -1 0 340.806 4.720 1 0 EJAFRM C[C@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 ZINC000072105407 203162873 /nfs/dbraw/zinc/16/28/73/203162873.db2.gz YZWYDYLEKOVQQJ-GUYCJALGSA-N -1 0 340.394 4.593 1 0 EJAFRM COc1ccc(COc2ccc([C@@H](C=C(C)C)CC(=O)[O-])cc2)cc1 ZINC000073195648 203259739 /nfs/dbraw/zinc/25/97/39/203259739.db2.gz SDYLLWIGCOZGQN-SFHVURJKSA-N -1 0 340.419 4.799 1 0 EJAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1 ZINC000045284045 581101625 /nfs/dbraw/zinc/10/16/25/581101625.db2.gz DVAPGBUSTKYDCE-SSSWZJSRSA-N -1 0 344.410 4.932 1 0 EJAFRM O=c1c2c([n-]n1-c1ccc(Cl)cc1)C[C@@H](c1ccccc1)S2 ZINC000100834747 219108589 /nfs/dbraw/zinc/10/85/89/219108589.db2.gz HLRCIDIFYLFJLS-HNNXBMFYSA-N -1 0 328.824 4.621 1 0 EJAFRM O=c1c(-c2ccsc2)cnc2c(-c3ccc4ccccc4c3)c[n-]n21 ZINC000100864287 219110221 /nfs/dbraw/zinc/11/02/21/219110221.db2.gz QJGIRNMPCHIOKI-UHFFFAOYSA-N -1 0 343.411 4.984 1 0 EJAFRM Fc1ccc2nc([N-]c3nnc(-c4ccccc4Cl)o3)sc2c1 ZINC000004137790 210129152 /nfs/dbraw/zinc/12/91/52/210129152.db2.gz GXGININKINCYID-UHFFFAOYSA-N -1 0 346.774 4.882 1 0 EJAFRM COc1ccc([C@H]2c3ccccc3[C@@H](c3ccccc3)[C@@H]2C(=O)[O-])cc1 ZINC000013736718 201913401 /nfs/dbraw/zinc/91/34/01/201913401.db2.gz MGYLWKSNZPWGEK-FSSWDIPSSA-N -1 0 344.410 4.673 1 0 EJAFRM Cc1c(-c2ccnc3c(C)cccc23)c2cc(C)ccc2n1CC(=O)[O-] ZINC000036126911 213071570 /nfs/dbraw/zinc/07/15/70/213071570.db2.gz PYCNZTVHCBCNPY-UHFFFAOYSA-N -1 0 344.414 4.866 1 0 EJAFRM O=C([O-])c1cc2nc(-c3ccccc3)n(C3CCCCC3)c2s1 ZINC000035875925 213050566 /nfs/dbraw/zinc/05/05/66/213050566.db2.gz LQDFCZYHQVUFRD-UHFFFAOYSA-N -1 0 326.421 4.968 1 0 EJAFRM Cc1ccc(-c2cc([C@H](C)C(=O)[O-])ccc2C[C@@H]2CCCC2=O)cc1 ZINC000072105553 216009123 /nfs/dbraw/zinc/00/91/23/216009123.db2.gz KCOVMSMXCYELEV-KXBFYZLASA-N -1 0 336.431 4.762 1 0 EJAFRM Cc1ccc(-c2cc([C@@H](C)C(=O)[O-])ccc2C[C@H]2CCCC2=O)cc1 ZINC000072105552 216009214 /nfs/dbraw/zinc/00/92/14/216009214.db2.gz KCOVMSMXCYELEV-DNVCBOLYSA-N -1 0 336.431 4.762 1 0 EJAFRM CCNC(=O)NC/C=C\CCCCCCCCCCCCC(=O)[O-] ZINC000072110802 216010096 /nfs/dbraw/zinc/01/00/96/216010096.db2.gz ITJRCQACHIWFBE-SQFISAMPSA-N -1 0 340.508 4.628 1 0 EJAFRM CCc1ccc2[nH]c(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1 ZINC000072142329 216027319 /nfs/dbraw/zinc/02/73/19/216027319.db2.gz KDPHWNKFDVZSPY-AWEZNQCLSA-N -1 0 342.826 4.580 1 0 EJAFRM O=C1Oc2ccc3ccccc3c2CC1=C([O-])c1cc2ccccc2o1 ZINC000072170775 216062839 /nfs/dbraw/zinc/06/28/39/216062839.db2.gz KTYSMRLYDKCRIY-QGZVFWFLSA-N -1 0 342.350 4.547 1 0 EJAFRM COc1ccc(-c2ccc(C(=O)[O-])cc2)cc1O[C@@H]1C[C@@H]2CC[C@H]1C2 ZINC000028244052 212610021 /nfs/dbraw/zinc/61/00/21/212610021.db2.gz WONHLGXBIZZDTI-XVGQJIODSA-N -1 0 338.403 4.628 1 0 EJAFRM CO[C@H]1C[C@H]2C(=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C=C1C(C)C ZINC000049601341 201112202 /nfs/dbraw/zinc/11/22/02/201112202.db2.gz AOYBQYSCAFDMNF-FSAOVCISSA-N -1 0 332.484 4.831 1 0 EJAFRM O=C(Nc1ccc(F)cc1)c1c([O-])c(Cl)cc(Cl)c1Cl ZINC000084375205 201368811 /nfs/dbraw/zinc/36/88/11/201368811.db2.gz HSRJVPPFUDGOIB-UHFFFAOYSA-N -1 0 334.561 4.744 1 0 EJAFRM COc1ccccc1[C@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21 ZINC000006389412 201680625 /nfs/dbraw/zinc/68/06/25/201680625.db2.gz IZWUCCUWLLDQMI-CSVDZTNQSA-N -1 0 349.430 4.690 1 0 EJAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 ZINC000072105408 203162629 /nfs/dbraw/zinc/16/26/29/203162629.db2.gz YZWYDYLEKOVQQJ-DYVFJYSZSA-N -1 0 340.394 4.593 1 0 EJAFRM Cc1cccc(-c2ccc(O[C@@H](Cc3ccccc3)C(=O)[O-])cc2)c1 ZINC000095596051 203765546 /nfs/dbraw/zinc/76/55/46/203765546.db2.gz HAVTVADZZNLNFN-NRFANRHFSA-N -1 0 332.399 4.737 1 0 EJAFRM CCCCCCc1c(C(=O)C[C@H](C)CC(=O)[O-])c2ccccc2n1C ZINC000103270874 204070170 /nfs/dbraw/zinc/07/01/70/204070170.db2.gz OSMLYVRRHMJPHC-HNNXBMFYSA-N -1 0 343.467 4.985 1 0 EJAFRM COc1ccccc1[C@@H]1Nc2ccc(C(=O)[O-])cc2[C@H]2[C@H]3CC[C@H](C3)[C@@H]21 ZINC000006389424 210627915 /nfs/dbraw/zinc/62/79/15/210627915.db2.gz IZWUCCUWLLDQMI-DKPMNZTPSA-N -1 0 349.430 4.690 1 0 EJAFRM CC1(C)CCC(C)(C)c2cc([C@H](O)c3ccc(C(=O)[O-])cc3)ccc21 ZINC000000002392 208548335 /nfs/dbraw/zinc/54/83/35/208548335.db2.gz OEAKCSZJSNLAER-LJQANCHMSA-N -1 0 338.447 4.816 1 0 EJAFRM COc1c(C(C)C)ccc2c1CC[C@@H]1C(C)=C(C(=O)[O-])CC[C@]21C ZINC000001856369 560185155 /nfs/dbraw/zinc/18/51/55/560185155.db2.gz UAEUNTXALQHLMF-UTKZUKDTSA-N -1 0 328.452 4.834 1 0 in-vitro EJAFRM O=c1c(-c2ccsc2)cnc2c(-c3cccc4ccccc43)c[n-]n21 ZINC000100932590 219111700 /nfs/dbraw/zinc/11/17/00/219111700.db2.gz INKQOPXCFMZEMI-UHFFFAOYSA-N -1 0 343.411 4.984 1 0 EJAFRM CC(C)c1ccc2c(c1)CC[C@](Cc1ccc(Cl)cc1)(C(=O)[O-])O2 ZINC000013604941 201902512 /nfs/dbraw/zinc/90/25/12/201902512.db2.gz PBYAZRIAJAWOAQ-FQEVSTJZSA-N -1 0 344.838 4.855 1 0 EJAFRM O=C([O-])c1c2c(sc1NC(=O)Nc1ccccc1)CCCCCC2 ZINC000069058781 215357844 /nfs/dbraw/zinc/35/78/44/215357844.db2.gz ZHJICYZALZNMKV-UHFFFAOYSA-N -1 0 344.436 4.749 1 0 EJAFRM C[C@@H]1CCC2=C(CCC[C@@]2(C)C(=O)[O-])[C@@]1(C)CC(=O)c1ccoc1 ZINC000015164400 291013084 /nfs/dbraw/zinc/01/30/84/291013084.db2.gz UYLPOJLFURHUGB-GBLZOACLSA-N -1 0 330.424 4.860 1 0 biogenic,in-vitro EJAFRM CC[C@@H](c1ccc(Cl)c(Cl)c1)n1c(C(=O)[O-])c[nH]c1=S ZINC000028334258 202168684 /nfs/dbraw/zinc/16/86/84/202168684.db2.gz SAECQLNJVIXKRP-JTQLQIEISA-N -1 0 331.224 4.550 1 0 EJAFRM CC(C)c1ccc(CC[C@]2(C3CCCC3)CC([O-])=CC(=O)O2)cc1 ZINC000035013125 213003357 /nfs/dbraw/zinc/00/33/57/213003357.db2.gz KGJJXYKXFVQFOX-OAQYLSRUSA-N -1 0 328.452 4.578 1 0 EJAFRM O=C([O-])C[C@@H](Cc1nc2cc(Cl)ccc2[nH]1)c1cccc(Cl)c1 ZINC000072118411 216012550 /nfs/dbraw/zinc/01/25/50/216012550.db2.gz KBBXDIYOLYSQHE-LLVKDONJSA-N -1 0 349.217 4.671 1 0 EJAFRM Cn1c(-c2ccccc2)cc2c1ccc1[n-]c(C(F)(F)F)cc(=O)c21 ZINC000000108434 209425624 /nfs/dbraw/zinc/42/56/24/209425624.db2.gz BEGDHWULXQHTDE-UHFFFAOYSA-N -1 0 342.320 4.706 1 0 EJAFRM CC[C@@H](c1ccc(OCC(=O)[O-])cc1)[C@H](CC)c1ccc(O)cc1 ZINC000027518962 212560901 /nfs/dbraw/zinc/56/09/01/212560901.db2.gz HBEAVNCNECSJKN-MOPGFXCFSA-N -1 0 328.408 4.543 1 0 EJAFRM CCc1ccccc1C[C@](C)(Oc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000027546528 212563330 /nfs/dbraw/zinc/56/33/30/212563330.db2.gz KRFZFCMMQQLEPU-NRFANRHFSA-N -1 0 326.436 4.837 1 0 EJAFRM COc1ccc(COc2ccc(C(CC(=O)[O-])=C(C)C)cc2)cc1 ZINC000073195650 216362536 /nfs/dbraw/zinc/36/25/36/216362536.db2.gz ZPQXICKKNJQGBI-UHFFFAOYSA-N -1 0 326.392 4.542 1 0 EJAFRM CCc1ccc(-c2[nH]nc3nc(-c4cccs4)cc(C(=O)[O-])c32)cc1 ZINC000020492377 212139088 /nfs/dbraw/zinc/13/90/88/212139088.db2.gz SPNSFJNRVTZBSS-UHFFFAOYSA-N -1 0 349.415 4.614 1 0 EJAFRM CO[C@H]1C[C@H]2C(=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)C=C1C(C)C ZINC000049601343 214021410 /nfs/dbraw/zinc/02/14/10/214021410.db2.gz AOYBQYSCAFDMNF-DSVUQQCSSA-N -1 0 332.484 4.831 1 0 EJAFRM O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c21)CCCCC3 ZINC000040864445 581102072 /nfs/dbraw/zinc/10/20/72/581102072.db2.gz CBGPKDONPIIEOO-UHFFFAOYSA-N -1 0 337.394 4.796 1 0 EJAFRM CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066166309 215019748 /nfs/dbraw/zinc/01/97/48/215019748.db2.gz XCHKYZONRHDRBY-CQSZACIVSA-N -1 0 348.748 4.720 1 0 EJAFRM O=C([O-])CCCOc1ccc(-c2nc3c(ccc4ccccc34)o2)cc1 ZINC000040846620 213393124 /nfs/dbraw/zinc/39/31/24/213393124.db2.gz HDCZJRSRMYDXHE-UHFFFAOYSA-N -1 0 347.370 4.892 1 0 EJAFRM COc1ccc2c(ccc(CC(=O)[O-])c2Cc2ccc(Cl)cc2)c1 ZINC000026647452 202147123 /nfs/dbraw/zinc/14/71/23/202147123.db2.gz MQSSKUFTXAOSTC-UHFFFAOYSA-N -1 0 340.806 4.720 1 0 EJAFRM CC1(C)[C@@H]2CC[C@@H](Cc3ccccc3C(=O)[O-])C[C@@]2(C)CC[C@@H]1O ZINC000029391922 202185598 /nfs/dbraw/zinc/18/55/98/202185598.db2.gz DSPWFIOTHVWIFJ-CBJWQOIJSA-N -1 0 330.468 4.531 1 0 EJAFRM O=C([O-])c1c(O)c(Cc2ccc(Cl)cc2)nc2c(Cl)cccc21 ZINC000035087141 213007854 /nfs/dbraw/zinc/00/78/54/213007854.db2.gz YTLVTECQFXDGDP-UHFFFAOYSA-N -1 0 348.185 4.536 1 0 EJAFRM Cc1ccc(-c2cc(C[C@@H]3CCCC3=O)ccc2[C@@H](C)C(=O)[O-])cc1 ZINC000072107679 216009803 /nfs/dbraw/zinc/00/98/03/216009803.db2.gz KYQBXJFBRGTRJO-QAPCUYQASA-N -1 0 336.431 4.762 1 0 EJAFRM CC(C)c1cccc(CC[C@]2(C3CCCC3)CC([O-])=CC(=O)O2)c1 ZINC000036350464 202322869 /nfs/dbraw/zinc/32/28/69/202322869.db2.gz PBCKOBZTPBNOBL-OAQYLSRUSA-N -1 0 328.452 4.578 1 0 EJAFRM COc1ccc(COc2ccc([C@H](C=C(C)C)CC(=O)[O-])cc2)cc1 ZINC000073195649 216362066 /nfs/dbraw/zinc/36/20/66/216362066.db2.gz SDYLLWIGCOZGQN-GOSISDBHSA-N -1 0 340.419 4.799 1 0 EJAFRM C/C(=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CCC(=O)[O-] ZINC000085589194 217679492 /nfs/dbraw/zinc/67/94/92/217679492.db2.gz UZOSSXSASNQFOI-FAKWYAOSSA-N -1 0 346.467 4.992 1 0 endogenous,in-man EJAFRM O=C([O-])c1nn(Cc2ccc(Cl)c3ccccc23)c2ccccc21 ZINC000169340510 226548766 /nfs/dbraw/zinc/54/87/66/226548766.db2.gz HPXGMUPIRAFSLO-UHFFFAOYSA-N -1 0 336.778 4.589 1 0 EJAFRM CCCCC/C=C\CC(=O)CC/C=C/C=C\[C@H](O)CCCC(=O)[O-] ZINC000085588750 571783794 /nfs/dbraw/zinc/78/37/94/571783794.db2.gz AHHXLFNPCWCNQF-SOOJVSLFSA-N -1 0 336.472 4.591 1 0 endogenous,in-man EJAFRM CC[C@@]1(CC(=O)[O-])OC[C@@H](Cc2ccccc2)c2c3ccccc3[nH]c21 ZINC000001851372 581094406 /nfs/dbraw/zinc/09/44/06/581094406.db2.gz BUUODSZYUAZDIF-ZHRRBRCNSA-N -1 0 349.430 4.604 1 0 in-man EJAFRM CCCOc1cc(N(CC)c2ccc(C(=O)[O-])cn2)ccc1C(C)C ZINC000066112568 215013997 /nfs/dbraw/zinc/01/39/97/215013997.db2.gz YAOLHBZSNTZZQF-UHFFFAOYSA-N -1 0 342.439 4.850 1 0 EJAFRM CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@@H](C(F)(F)F)O2 ZINC000066259918 215029102 /nfs/dbraw/zinc/02/91/02/215029102.db2.gz XCHKYZONRHDRBY-AWEZNQCLSA-N -1 0 348.748 4.720 1 0 EJAFRM O=C([O-])c1ccccc1NC(=O)CCCCc1ccc2ccccc2c1 ZINC000040938913 213402440 /nfs/dbraw/zinc/40/24/40/213402440.db2.gz UWJFPRXHQTYSII-UHFFFAOYSA-N -1 0 347.414 4.890 1 0 EJAFRM COC[C@H]1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000070457431 291012372 /nfs/dbraw/zinc/01/23/72/291012372.db2.gz ZJWVIZJOTTXJSA-YTBFPPQDSA-N -1 0 334.500 4.747 1 0 biogenic,in-vitro EJAFRM Cc1ccnc2c1nc(C1CC1)n2Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000026257518 202140595 /nfs/dbraw/zinc/14/05/95/202140595.db2.gz LSCNMZACJUCEHC-UHFFFAOYSA-N -1 0 348.233 4.678 1 0 EJAFRM O=[P@@]([O-])(O)[C@@H](Cc1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000029475506 202187960 /nfs/dbraw/zinc/18/79/60/202187960.db2.gz MFRGSBVJDFOSTN-SFHVURJKSA-N -1 0 346.750 4.955 1 0 EJAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)c(-c2ccc(F)cc2)c1 ZINC000072105410 216009691 /nfs/dbraw/zinc/00/96/91/216009691.db2.gz YZWYDYLEKOVQQJ-CXAGYDPISA-N -1 0 340.394 4.593 1 0 EJAFRM O=C([O-])[C@@H](Cc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 ZINC000040827956 202465734 /nfs/dbraw/zinc/46/57/34/202465734.db2.gz RUMGVSAOQDEXFS-CQSZACIVSA-N -1 0 345.609 4.722 1 0 EJAFRM CCCCCOCC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026403319 212519289 /nfs/dbraw/zinc/51/92/89/212519289.db2.gz FPOXAAIVOYSOPE-IBKHCUKWSA-N -1 0 338.488 4.578 1 0 EJAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(/C=C/c2ccccc2)cc1 ZINC000045288188 581101626 /nfs/dbraw/zinc/10/16/26/581101626.db2.gz DVAPGBUSTKYDCE-LEQVUBRHSA-N -1 0 344.410 4.932 1 0 EJAFRM CCCNc1nc2ccc(Nc3ccccc3C(=O)[O-])cc2s1 ZINC000058590706 214597501 /nfs/dbraw/zinc/59/75/01/214597501.db2.gz HUTOTXGECVTWNT-UHFFFAOYSA-N -1 0 327.409 4.560 1 0 EJAFRM C[C@H]1CCCC[C@@H]1n1c2ccc(C(=O)[O-])cc2nc1-c1ccccn1 ZINC000013588413 201903003 /nfs/dbraw/zinc/90/30/03/201903003.db2.gz FAKPTXJWURCYDX-GUYCJALGSA-N -1 0 335.407 4.548 1 0 EJAFRM CCCCCCc1nc2ccccc2cc1C(=O)CCCC(=O)[O-] ZINC000103270818 219280798 /nfs/dbraw/zinc/28/07/98/219280798.db2.gz CNBJHCZSESRTBT-UHFFFAOYSA-N -1 0 327.424 4.795 1 0 EJAFRM O=C([O-])[C@H](Cc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1 ZINC000040827953 213391622 /nfs/dbraw/zinc/39/16/22/213391622.db2.gz RUMGVSAOQDEXFS-AWEZNQCLSA-N -1 0 345.609 4.722 1 0 EJAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1c(Cl)cc(Cl)cc1Cl ZINC000040420681 213301986 /nfs/dbraw/zinc/30/19/86/213301986.db2.gz VCJWLNIIBBHHTJ-ZDUSSCGKSA-N -1 0 345.609 4.722 1 0 EJAFRM COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@]21C(=O)[O-] ZINC000013302398 291013037 /nfs/dbraw/zinc/01/30/37/291013037.db2.gz JIBLKUQZATYEIK-NQIIRXRSSA-N -1 0 330.468 4.914 1 0 biogenic,in-vitro EJAFRM CCCCCCOC[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000026394780 202143279 /nfs/dbraw/zinc/14/32/79/202143279.db2.gz LFIVXSJETLCCML-OZNOAJPFSA-N -1 0 338.488 4.578 1 0 EJAFRM O=C1OC(=CC2CCCCC2)C([O-])=C1c1cccc(C(F)(F)F)c1 ZINC000028565679 202173021 /nfs/dbraw/zinc/17/30/21/202173021.db2.gz RHUFELMCBIPHNT-ZROIWOOFSA-N -1 0 338.325 4.996 1 0 EJAFRM COc1c2c(ccc1C(=O)[O-])c(C1CCCC1)c(-c1ccoc1)n2C ZINC000036350456 213087366 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CCCCCCc1c(C(=O)CCCC(=O)[O-])c2ccccc2n1C ZINC000103270868 204070223 /nfs/dbraw/zinc/07/02/23/204070223.db2.gz DTTKEYULZWZNSU-UHFFFAOYSA-N -1 0 329.440 4.739 1 0 EJAFRM CCc1ccc(C[C@](C)(Oc2ccc(C(C)C)cc2)C(=O)[O-])cc1 ZINC000013604791 211590022 /nfs/dbraw/zinc/59/00/22/211590022.db2.gz NBHYMCIYZNFQCB-NRFANRHFSA-N -1 0 326.436 4.837 1 0 EJAFRM Cc1oc(-c2ccccc2)nc1CCCCCCOC(C)(C)C(=O)[O-] ZINC000029126100 581094432 /nfs/dbraw/zinc/09/44/32/581094432.db2.gz VHJXSWUPBIHUER-UHFFFAOYSA-N -1 0 345.439 4.633 1 0 EJAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(Oc2ccccc2)cc1 ZINC000045302230 581101655 /nfs/dbraw/zinc/10/16/55/581101655.db2.gz IEXBOJGUGHJECN-FQEVSTJZSA-N -1 0 334.371 4.554 1 0 EJAFRM O=C(c1cccc(Cc2ccccc2)c1)c1ccc2cccnc2c1[O-] ZINC000005934295 581101817 /nfs/dbraw/zinc/10/18/17/581101817.db2.gz HISIYDZZYZHWFN-UHFFFAOYSA-N -1 0 339.394 4.762 1 0 EJAFRM COc1ccc(CCc2ccc(Nc3ccccc3C(=O)[O-])cc2)cc1 ZINC000040896032 213398497 /nfs/dbraw/zinc/39/84/97/213398497.db2.gz RLQUBHLJGDRZEH-UHFFFAOYSA-N -1 0 347.414 4.922 1 0 EJAFRM COc1cc2c(c(O)c1C(C)C)CC[C@@H]1C(C)=C(C(=O)[O-])CC[C@@]21C ZINC000005766415 291013028 /nfs/dbraw/zinc/01/30/28/291013028.db2.gz GEFDLNPXEXVTCP-QVKFZJNVSA-N -1 0 344.451 4.539 1 0 biogenic,in-vitro EJAFRM CC12CCC(C)(CC1)c1cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc12 ZINC000026282716 202141868 /nfs/dbraw/zinc/14/18/68/202141868.db2.gz DTXJZEKYGVUMPN-UHFFFAOYSA-N -1 0 349.430 4.740 1 0 EJAFRM CC[C@@H](c1ccc(O)cc1)[C@H](CCCC(=O)[O-])c1ccc(O)cc1 ZINC000029325472 212662104 /nfs/dbraw/zinc/66/21/04/212662104.db2.gz KFBCYJMCNBSTQT-RBUKOAKNSA-N -1 0 328.408 4.630 1 0 EJAFRM Cc1cccc(-c2nc3cc(C(=O)[O-])ccc3n2C2CCCCC2)n1 ZINC000028100764 212600010 /nfs/dbraw/zinc/60/00/10/212600010.db2.gz RJDGXOOOFPOIAC-UHFFFAOYSA-N -1 0 335.407 4.610 1 0 EJAFRM CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)[O-] ZINC000066075162 202877469 /nfs/dbraw/zinc/87/74/69/202877469.db2.gz QYPLHBZIMGVCOV-PDBXOOCHSA-N -1 0 335.488 4.777 1 0 EJAFRM CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(F)cc2C(=O)[O-])cc1 ZINC000066139668 202880820 /nfs/dbraw/zinc/88/08/20/202880820.db2.gz JFGVNOBSICTXJA-UHFFFAOYSA-N -1 0 349.789 4.727 3 0 EJAFRM CCc1ccc2[nH]c(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)nc2c1 ZINC000072142330 203167691 /nfs/dbraw/zinc/16/76/91/203167691.db2.gz KDPHWNKFDVZSPY-CQSZACIVSA-N -1 0 342.826 4.580 1 0 EJAFRM Cc1c(-c2ccccc2)nn(-c2ccc(C(=O)[O-])o2)c1-c1ccccc1 ZINC000103249866 204069653 /nfs/dbraw/zinc/06/96/53/204069653.db2.gz SWAAIQJKXHXCBL-UHFFFAOYSA-N -1 0 344.370 4.806 1 0 EJAFRM CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc(C(=O)[O-])cc3)ccc21 ZINC000013743070 211628705 /nfs/dbraw/zinc/62/87/05/211628705.db2.gz OEAKCSZJSNLAER-IBGZPJMESA-N -1 0 338.447 4.816 1 0 EJAFRM COC(C)(C)/C1=C/C=C(/C)CC[C@@H]2O[C@@]2(C)CC/C=C(/C(=O)[O-])CC1 ZINC000169339437 534418288 /nfs/dbraw/zinc/41/82/88/534418288.db2.gz BNCFPAONXILOEN-ZZIONDIBSA-N -1 0 348.483 4.807 1 0 EJAFRM O=C([O-])c1cc2cc(F)ccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000013588881 201902795 /nfs/dbraw/zinc/90/27/95/201902795.db2.gz NRACHHMSSIVAQZ-UHFFFAOYSA-N -1 0 338.165 4.834 1 0 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/nfs/dbraw/zinc/16/34/59/203163459.db2.gz MOXSMEYUODNXTB-LLVKDONJSA-N -1 0 349.217 4.671 1 0 EJAFRM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=C1C=Nc2ccccc21 ZINC000102572217 204041337 /nfs/dbraw/zinc/04/13/37/204041337.db2.gz IUADYGKGLBCALL-WJDWOHSUSA-N -1 0 329.403 4.760 1 0 EJAFRM COc1c(C(C)C)ccc2c1CC[C@@H]1C(C)=C(C(=O)[O-])CC[C@@]21C ZINC000001856366 560185157 /nfs/dbraw/zinc/18/51/57/560185157.db2.gz UAEUNTXALQHLMF-DYESRHJHSA-N -1 0 328.452 4.834 1 0 in-vitro EJAFRM CO[C@]1(C)C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000100779920 571832104 /nfs/dbraw/zinc/83/21/04/571832104.db2.gz VYVVNCBNYVCVGC-YRIJDMTNSA-N -1 0 334.500 4.889 1 0 endogenous,in-man EJAFRM O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c21)CCCCC3 ZINC000040864948 213394559 /nfs/dbraw/zinc/39/45/59/213394559.db2.gz RUJFFIVSARSIQZ-UHFFFAOYSA-N -1 0 337.394 4.796 1 0 EJAFRM O=C([O-])c1cnc2sccc2c1Nc1cccc(Br)c1 ZINC000040845541 213393103 /nfs/dbraw/zinc/39/31/03/213393103.db2.gz XBAMXEVEWINKPP-UHFFFAOYSA-N -1 0 349.209 4.501 1 0 EJAFRM CC(C)=CCC/C(C)=C/Cc1c([O-])c2c(C=O)cccc2oc1=O ZINC000014656330 291010711 /nfs/dbraw/zinc/01/07/11/291010711.db2.gz ASBKVAWLDVJWDU-GXDHUFHOSA-N -1 0 326.392 4.546 1 0 biogenic,in-vitro EJAFRM COc1c(C(C)C)ccc2c1CC[C@H]1C(C)=C(C(=O)[O-])CC[C@@]21C ZINC000001856367 291012475 /nfs/dbraw/zinc/01/24/75/291012475.db2.gz UAEUNTXALQHLMF-LAUBAEHRSA-N -1 0 328.452 4.834 1 0 biogenic,in-vitro EJAFRM C[C@@H](CCC(=O)[O-])Cc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000026675531 202146193 /nfs/dbraw/zinc/14/61/93/202146193.db2.gz SKSJZDXAOCSVRB-INIZCTEOSA-N -1 0 349.430 4.857 1 0 EJAFRM O=C([O-])c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1 ZINC000028121923 202166031 /nfs/dbraw/zinc/16/60/31/202166031.db2.gz RQCAGAAORMOANZ-UHFFFAOYSA-N -1 0 336.391 4.612 1 0 EJAFRM Cc1ccc(-c2cc(C[C@H]3CCCC3=O)ccc2[C@@H](C)C(=O)[O-])cc1 ZINC000072107681 216009543 /nfs/dbraw/zinc/00/95/43/216009543.db2.gz KYQBXJFBRGTRJO-CRAIPNDOSA-N -1 0 336.431 4.762 1 0 EJAFRM O=C([O-])c1c(O)c(-c2ccc(Cl)cc2)nc2c(Cl)cccc21 ZINC000035086991 202286299 /nfs/dbraw/zinc/28/62/99/202286299.db2.gz CXLWGHIVYZAREC-UHFFFAOYSA-N -1 0 334.158 4.612 1 0 EJAFRM O=C([O-])CCc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1 ZINC000027075864 212544859 /nfs/dbraw/zinc/54/48/59/212544859.db2.gz BFKWYOQLLUOKRA-UHFFFAOYSA-N -1 0 333.796 4.741 1 0 EJAFRM CCCCCOCC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026403315 212518549 /nfs/dbraw/zinc/51/85/49/212518549.db2.gz FPOXAAIVOYSOPE-PWTZEBEDSA-N -1 0 338.488 4.578 1 0 EJAFRM CCCCCCOC[C@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000026394777 212518087 /nfs/dbraw/zinc/51/80/87/212518087.db2.gz LFIVXSJETLCCML-YXEGLXKCSA-N -1 0 338.488 4.578 1 0 EJAFRM O=C([O-])c1cc(-c2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1 ZINC000011801565 211248855 /nfs/dbraw/zinc/24/88/55/211248855.db2.gz GILBQWMEYXLHKI-UHFFFAOYSA-N -1 0 333.174 4.544 1 0 EJAFRM O=C([O-])c1cc2ccccc2n1CCCOc1cccc2ccccc21 ZINC000095593774 218443761 /nfs/dbraw/zinc/44/37/61/218443761.db2.gz CUHPLCWBMDMTPV-UHFFFAOYSA-N -1 0 345.398 4.962 1 0 EJAFRM CCCCC[C@H](O)CC[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000005551039 210486999 /nfs/dbraw/zinc/48/69/99/210486999.db2.gz POFQOMOFTOFTNO-OKZBNKHCSA-N -1 0 340.504 4.728 1 0 EJAFRM O=C([O-])[C@H]1[C@H]2CCCCC2=C2CCCC[C@@H]2[C@H]1C(=O)c1ccccc1 ZINC000004006001 210098224 /nfs/dbraw/zinc/09/82/24/210098224.db2.gz DKWBQLNOCXTUPX-HAGHYFMRSA-N -1 0 338.447 4.877 1 0 EJAFRM Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2[O-])ccc1Cl ZINC000040411812 213300107 /nfs/dbraw/zinc/30/01/07/213300107.db2.gz GORMSCLYUMINIP-UHFFFAOYSA-N -1 0 330.598 4.913 1 0 EJAFRM O=C([O-])c1cc(-n2c(-c3ccccc3)cc3ccccc32)ccc1O ZINC000039194411 213231933 /nfs/dbraw/zinc/23/19/33/213231933.db2.gz BBRUCTQNZICRDT-UHFFFAOYSA-N -1 0 329.355 4.701 1 0 EJAFRM CSc1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1 ZINC000038248277 213206762 /nfs/dbraw/zinc/20/67/62/213206762.db2.gz NEQPIGQSLNSVDO-MDWZMJQESA-N -1 0 326.392 4.960 1 0 EJAFRM O=C([O-])Cc1cc(F)ccc1Nc1c(Cl)cc(F)cc1Cl ZINC000026395238 202143304 /nfs/dbraw/zinc/14/33/04/202143304.db2.gz MMKRVVLSMWJNKO-UHFFFAOYSA-N -1 0 332.133 4.642 1 0 EJAFRM CN1c2ccccc2N=C(c2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000027420494 202155425 /nfs/dbraw/zinc/15/54/25/202155425.db2.gz BFIMHINGNOSPRA-UHFFFAOYSA-N -1 0 328.371 4.635 1 0 EJAFRM CCCC[C@]1(C(=O)[O-])CCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000036350380 213087725 /nfs/dbraw/zinc/08/77/25/213087725.db2.gz NDKUXQXILLYKKZ-INIZCTEOSA-N -1 0 326.223 4.934 1 0 EJAFRM Cc1c(-c2cc(C)nc3ccccc32)c2cc(C)ccc2n1CC(=O)[O-] ZINC000036127007 213071741 /nfs/dbraw/zinc/07/17/41/213071741.db2.gz KVCYQUSTHLAQDN-UHFFFAOYSA-N -1 0 344.414 4.866 1 0 EJAFRM CCCC[C@@]1(C(=O)[O-])CCc2c1[nH]c1c2c(Cl)ccc1Cl ZINC000036350381 202322792 /nfs/dbraw/zinc/32/27/92/202322792.db2.gz NDKUXQXILLYKKZ-MRXNPFEDSA-N -1 0 326.223 4.934 1 0 EJAFRM CC(C)Cc1cn(-c2ncc(C(=O)[O-])s2)c2cc(Cl)ccc12 ZINC000029045022 212649509 /nfs/dbraw/zinc/64/95/09/212649509.db2.gz HWGCVXAQIKZTTR-UHFFFAOYSA-N -1 0 334.828 4.637 1 0 EJAFRM O=C([O-])c1cc2cc(-c3ccccc3)c(-c3ccccc3)cc2n1O ZINC000073163315 216359146 /nfs/dbraw/zinc/35/91/46/216359146.db2.gz RABDZGXLKUNVIO-UHFFFAOYSA-N -1 0 329.355 4.911 1 0 EJAFRM Cc1ccc(C(=O)Nc2cc(-c3ccccc3)sc2C(=O)[O-])cc1 ZINC000003648505 201580396 /nfs/dbraw/zinc/58/03/96/201580396.db2.gz UOPWSCWEIVISCZ-UHFFFAOYSA-N -1 0 337.400 4.674 1 0 EJAFRM O=C([O-])C[C@H](Cc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)cc1 ZINC000072118566 203163604 /nfs/dbraw/zinc/16/36/04/203163604.db2.gz MOXSMEYUODNXTB-NSHDSACASA-N -1 0 349.217 4.671 1 0 in-vitro EJAFRM O=C([O-])C[C@H](Cc1nc2cc(Cl)ccc2[nH]1)c1cccc(Cl)c1 ZINC000072118410 203163994 /nfs/dbraw/zinc/16/39/94/203163994.db2.gz KBBXDIYOLYSQHE-NSHDSACASA-N -1 0 349.217 4.671 1 0 EJAFRM CSc1cc(-c2ccc(Br)cc2)c(C(=O)[O-])s1 ZINC000006485402 210639243 /nfs/dbraw/zinc/63/92/43/210639243.db2.gz SRSUXACQNABUKH-UHFFFAOYSA-N -1 0 329.240 4.598 1 0 EJAFRM CC1(C)OC(=S)[N-]c2ccc(-c3cncc(Br)c3)cc21 ZINC000013488864 581093675 /nfs/dbraw/zinc/09/36/75/581093675.db2.gz GHELUGIZMVFOKT-UHFFFAOYSA-N -1 0 349.253 4.694 1 0 EJAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(/C=C\c2ccccc2)cc1 ZINC000045284043 581101703 /nfs/dbraw/zinc/10/17/03/581101703.db2.gz DVAPGBUSTKYDCE-GJCOWUBNSA-N -1 0 344.410 4.932 1 0 EJAFRM