smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2cc3c(c(C(=O)[O-])c2o1)C(=O)c1ccc2ccccc2c1C3 ZINC000001613028 209766070 /nfs/dbraw/zinc/76/60/70/209766070.db2.gz AEDYUAFDFUKASN-UHFFFAOYSA-N -1 0 342.350 4.728 40 0 EJABRM O=C([O-])c1cccc(Nc2ccnc3ccc(C(F)(F)F)cc32)c1 ZINC000040175527 213279818 /nfs/dbraw/zinc/27/98/18/213279818.db2.gz CIZSBDGUSXWXTE-UHFFFAOYSA-N -1 0 332.281 4.695 40 0 EJABRM Cc1cc(N)cc2sc([N-]c3nc4cc(Cl)ccc4o3)nc21 ZINC000057352665 201140496 /nfs/dbraw/zinc/14/04/96/201140496.db2.gz BQHUPCQPBZRUCC-UHFFFAOYSA-N -1 0 330.800 4.725 40 0 EJABRM O=C([O-])c1cc2nc(-c3ccc(Cl)cc3Cl)[nH]c2c(Cl)c1 ZINC000216922827 241223289 /nfs/dbraw/zinc/22/32/89/241223289.db2.gz CSRVLBGQYFHMSR-UHFFFAOYSA-N -1 0 341.581 4.888 40 0 EJABRM Cc1cccc(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)[O-])c1C ZINC000225022623 241788958 /nfs/dbraw/zinc/78/89/58/241788958.db2.gz TWTHZJGFUJIBFV-LJQANCHMSA-N -1 0 326.436 4.676 40 0 EJABRM CC(C)(C)c1ccccc1O[C@@H](Cc1cccc(Cl)c1)C(=O)[O-] ZINC000225058608 241790685 /nfs/dbraw/zinc/79/06/85/241790685.db2.gz AQFJNNQQISHIQF-KRWDZBQOSA-N -1 0 332.827 4.712 40 0 EJABRM O=C([O-])[C@@H](Cc1ccc(Cl)cc1Cl)Oc1ccccc1Cl ZINC000225085011 241794812 /nfs/dbraw/zinc/79/48/12/241794812.db2.gz UTWVBYVIKFHRTN-CQSZACIVSA-N -1 0 345.609 4.722 40 0 EJABRM Cc1cc(C)cc(O[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)[O-])c1 ZINC000225085487 241794874 /nfs/dbraw/zinc/79/48/74/241794874.db2.gz WJRLGBMFANXBMW-INIZCTEOSA-N -1 0 339.218 4.685 40 0 EJABRM Cc1cc(C)c(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)[O-])c(C)c1 ZINC000225136220 241801114 /nfs/dbraw/zinc/80/11/14/241801114.db2.gz SUWSTVRKNBVRLR-HXUWFJFHSA-N -1 0 340.463 4.984 40 0 EJABRM Cc1ccc(O[C@@H](Cc2ccccc2Oc2ccccc2)C(=O)[O-])cc1 ZINC000225138420 241804112 /nfs/dbraw/zinc/80/41/12/241804112.db2.gz VHLYPEKIHLIYRJ-NRFANRHFSA-N -1 0 348.398 4.862 40 0 EJABRM Cc1nc(Nc2cc(C(F)(F)F)ccc2Cl)sc1C(=O)[O-] ZINC000020156549 212107598 /nfs/dbraw/zinc/10/75/98/212107598.db2.gz FYIOXYKHHXVYHC-UHFFFAOYSA-N -1 0 336.722 4.566 40 0 EJABRM COc1cc(/C=C/c2ccccc2)c(C(=O)[O-])c(O)c1CC=C(C)C ZINC000015115243 211804294 /nfs/dbraw/zinc/80/42/94/211804294.db2.gz XPDYDSQPCFQSLH-ZHACJKMWSA-N -1 0 338.403 4.778 40 0 endogenous,in-man EJABRM Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000013169704 211533347 /nfs/dbraw/zinc/53/33/47/211533347.db2.gz HWQCHZPCAPRDEZ-UHFFFAOYSA-N -1 0 331.371 4.613 40 0 EJABRM CCCCCCC(=O)Nc1ccccc1S[C@@H](CCC)C(=O)[O-] ZINC000008732939 210995222 /nfs/dbraw/zinc/99/52/22/210995222.db2.gz QZHLYZSDRZAAQD-INIZCTEOSA-N -1 0 337.485 4.941 40 0 EJABRM COc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)[O-])cc1Cl ZINC000225123355 536530802 /nfs/dbraw/zinc/53/08/02/536530802.db2.gz KDACFMMXUWPAPM-SFHVURJKSA-N -1 0 348.826 4.547 40 0 EJABRM O=C([O-])COc1ccccc1[C@H]1O[C@H]2CCCC[C@H]2C2=CCCC[C@H]21 ZINC000000526403 563341373 /nfs/dbraw/zinc/34/13/73/563341373.db2.gz IUZPOFVYQIAPHI-MNDZRTMASA-N -1 0 342.435 4.507 40 0 EJABRM O=C([O-])C[C@H](c1c2ccccc2[nH]c1-c1ccccc1)C(F)(F)F ZINC000005490306 563534995 /nfs/dbraw/zinc/53/49/95/563534995.db2.gz CKZCHZAZQRRNQE-CYBMUJFWSA-N -1 0 333.309 4.956 40 0 EJABRM Cc1ccccc1-n1nc(C(=O)[O-])cc1-c1ccc2ccccc2c1 ZINC000408727720 563627512 /nfs/dbraw/zinc/62/75/12/563627512.db2.gz XEOHRTYXPVDRLG-UHFFFAOYSA-N -1 0 328.371 4.699 40 0 EJABRM CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@H]1CCCCCCC(=O)[O-] ZINC000027639697 563897897 /nfs/dbraw/zinc/89/78/97/563897897.db2.gz DPNOTBLPQOITGU-DRSVPBQLSA-N -1 0 338.488 4.504 40 0 in-vitro EJABRM O=C([O-])c1cccc(NCc2ccccc2OCc2ccccc2)c1 ZINC000076275768 563921568 /nfs/dbraw/zinc/92/15/68/563921568.db2.gz QZFORRNYSFPTIW-UHFFFAOYSA-N -1 0 333.387 4.576 40 0 EJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cccc(Cl)c2Cl)c1 ZINC000013167632 564019588 /nfs/dbraw/zinc/01/95/88/564019588.db2.gz URMKZBROFZSNCT-UHFFFAOYSA-N -1 0 344.581 4.597 40 0 EJABRM CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1 ZINC000020137673 564026047 /nfs/dbraw/zinc/02/60/47/564026047.db2.gz OCCORFOYJPGABU-UHFFFAOYSA-N -1 0 331.799 4.588 40 0 EJABRM O=C([O-])c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 ZINC000222088141 564036723 /nfs/dbraw/zinc/03/67/23/564036723.db2.gz XRZXZBRJZSEQSF-HOHJNREFSA-N -1 0 337.394 4.820 40 0 EJABRM Cc1cc(C)cc(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)[O-])c1 ZINC000225036614 564044440 /nfs/dbraw/zinc/04/44/40/564044440.db2.gz CMVSMELKVWXSNN-LJQANCHMSA-N -1 0 326.436 4.676 40 0 EJABRM CC(C)(C)c1ccc(O[C@@H](Cc2cccc(Cl)c2)C(=O)[O-])cc1 ZINC000225058701 564044592 /nfs/dbraw/zinc/04/45/92/564044592.db2.gz CFJLIBARRWTEMX-KRWDZBQOSA-N -1 0 332.827 4.712 40 0 EJABRM O=C([O-])[C@H](Cc1ccccc1Cl)Oc1cccc2ccccc21 ZINC000225057091 564044594 /nfs/dbraw/zinc/04/45/94/564044594.db2.gz RNLWKKDPUIUFOA-SFHVURJKSA-N -1 0 326.779 4.568 40 0 EJABRM O=C([O-])[C@H](Cc1cccc(Cl)c1)Oc1cccc2ccccc21 ZINC000225059747 564044621 /nfs/dbraw/zinc/04/46/21/564044621.db2.gz XVNVUYOAWOCDFZ-SFHVURJKSA-N -1 0 326.779 4.568 40 0 EJABRM Cc1cc(C)c(C)c(O[C@H](Cc2cccc(Cl)c2C)C(=O)[O-])c1 ZINC000225071659 564044687 /nfs/dbraw/zinc/04/46/87/564044687.db2.gz FPKJIGOORHHBLN-GOSISDBHSA-N -1 0 332.827 4.648 40 0 EJABRM Cc1cc(C)c(C)c(O[C@@H](Cc2ccc(Cl)cc2C)C(=O)[O-])c1 ZINC000225075021 564044710 /nfs/dbraw/zinc/04/47/10/564044710.db2.gz WIIXLUXPPSKABG-SFHVURJKSA-N -1 0 332.827 4.648 40 0 EJABRM Cc1ccc(Cl)cc1C[C@H](Oc1ccc(Cl)c(C)c1)C(=O)[O-] ZINC000225077318 564044711 /nfs/dbraw/zinc/04/47/11/564044711.db2.gz QHNQWXPVPHAGME-INIZCTEOSA-N -1 0 339.218 4.685 40 0 EJABRM Cc1cc(C)c(C)c(O[C@H](Cc2cc(Cl)ccc2C)C(=O)[O-])c1 ZINC000225077839 564044717 /nfs/dbraw/zinc/04/47/17/564044717.db2.gz CXKVHVKODLMRJT-GOSISDBHSA-N -1 0 332.827 4.648 40 0 EJABRM Cc1ccc(C[C@@H](Oc2ccccc2C(C)C)C(=O)[O-])cc1Cl ZINC000225080192 564044734 /nfs/dbraw/zinc/04/47/34/564044734.db2.gz OZMJPDOPLJRTCX-GOSISDBHSA-N -1 0 332.827 4.847 40 0 EJABRM Cc1ccc(C[C@H](Oc2ccccc2C(C)C)C(=O)[O-])cc1Cl ZINC000225080234 564044747 /nfs/dbraw/zinc/04/47/47/564044747.db2.gz OZMJPDOPLJRTCX-SFHVURJKSA-N -1 0 332.827 4.847 40 0 EJABRM Cc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)[O-])cc1Cl ZINC000225080846 564044762 /nfs/dbraw/zinc/04/47/62/564044762.db2.gz SWNIJMWFLACROM-IBGZPJMESA-N -1 0 340.806 4.876 40 0 EJABRM Cc1ccc(O[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)[O-])cc1C ZINC000225088942 564044821 /nfs/dbraw/zinc/04/48/21/564044821.db2.gz BKJQPJRGIUWHGG-INIZCTEOSA-N -1 0 339.218 4.685 40 0 EJABRM O=C([O-])[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccccc1 ZINC000225108960 564044933 /nfs/dbraw/zinc/04/49/33/564044933.db2.gz NFZMPOQRFJYGPW-FQEVSTJZSA-N -1 0 334.371 4.554 40 0 EJABRM CCCCc1ccc(C[C@H](Oc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000225128111 564045092 /nfs/dbraw/zinc/04/50/92/564045092.db2.gz YJSZYRXFHSDFGC-SFHVURJKSA-N -1 0 332.827 4.757 40 0 EJABRM CCCCOc1c(Br)cc(C(C)(C)C)cc1C(=O)[O-] ZINC000225283827 564045680 /nfs/dbraw/zinc/04/56/80/564045680.db2.gz ZVGBIVKODBGUPG-UHFFFAOYSA-N -1 0 329.234 4.624 40 0 EJABRM [O-]c1c(Br)cc(Cc2ccccc2)cc1Br ZINC000034453133 564073618 /nfs/dbraw/zinc/07/36/18/564073618.db2.gz ICUJZFWFILKTGH-UHFFFAOYSA-N -1 0 342.030 4.508 40 0 EJABRM COc1ccc2oc([N-]c3nc4ccc(Cl)cc4s3)nc2c1 ZINC000057352932 564091617 /nfs/dbraw/zinc/09/16/17/564091617.db2.gz AVNAIUOAIQQHAZ-UHFFFAOYSA-N -1 0 331.784 4.843 40 0 EJABRM COc1ccc2oc([N-]c3nc4c(cccc4Cl)s3)nc2c1 ZINC000057352907 564091622 /nfs/dbraw/zinc/09/16/22/564091622.db2.gz GZKYXPGJTOBRLH-UHFFFAOYSA-N -1 0 331.784 4.843 40 0 EJABRM Cc1ccc(C)c(-n2c(CNc3cccc(Cl)c3)n[n-]c2=S)c1 ZINC000004619767 210234251 /nfs/dbraw/zinc/23/42/51/210234251.db2.gz GBMSBZMSLKVDNS-UHFFFAOYSA-N -1 0 344.871 4.812 40 0 EJABRM CC(=O)c1ccc(/C=C2/c3ccc(F)cc3C(CC(=O)[O-])=C2C)cc1 ZINC000100993804 219112815 /nfs/dbraw/zinc/11/28/15/219112815.db2.gz GZJIDHVXNIESLM-GIJQJNRQSA-N -1 0 336.362 4.831 40 0 EJABRM C[C@@H]1CC[C@](C)(C(=O)CCOC(=S)[N-]c2ccccc2)C1(C)C ZINC000004235367 210148222 /nfs/dbraw/zinc/14/82/22/210148222.db2.gz DAMDHESDQQVJRM-AUUYWEPGSA-N -1 0 333.497 4.822 40 0 EJABRM Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)[O-])cc1 ZINC000000563355 209666152 /nfs/dbraw/zinc/66/61/52/209666152.db2.gz XXJFRMNDHWGRLM-UHFFFAOYSA-N -1 0 338.432 4.798 40 0 EJABRM O=C([O-])[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000040443196 202440338 /nfs/dbraw/zinc/44/03/38/202440338.db2.gz HMACGKZYWDFEKR-AWEZNQCLSA-N -1 0 339.616 4.513 40 0 EJABRM O=C([O-])c1ccc(-c2cc(Cl)c(Br)cc2Cl)o1 ZINC000226244335 201037109 /nfs/dbraw/zinc/03/71/09/201037109.db2.gz YPIFOGZSLASHQM-UHFFFAOYSA-N -1 0 335.968 4.714 40 0 EJABRM O=C([O-])c1cn(C(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12 ZINC000216950765 241227686 /nfs/dbraw/zinc/22/76/86/241227686.db2.gz IJAVCRWYVUVRNF-UHFFFAOYSA-N -1 0 341.366 4.695 40 0 EJABRM Cc1ccc(C[C@H](Oc2ccccc2C(C)(C)C)C(=O)[O-])c(C)c1 ZINC000225025463 241788360 /nfs/dbraw/zinc/78/83/60/241788360.db2.gz YGNRPDWWNOBLEA-IBGZPJMESA-N -1 0 326.436 4.676 40 0 EJABRM Cc1cc(O[C@H](Cc2cccc3ccccc32)C(=O)[O-])ccc1Cl ZINC000225048547 241789824 /nfs/dbraw/zinc/78/98/24/241789824.db2.gz USQPFBNDQBYJLI-LJQANCHMSA-N -1 0 340.806 4.876 40 0 EJABRM Cc1ccc(Cl)cc1C[C@@H](Oc1ccccc1C(C)C)C(=O)[O-] ZINC000225077457 241793293 /nfs/dbraw/zinc/79/32/93/241793293.db2.gz TWJLQYDICVJRMK-GOSISDBHSA-N -1 0 332.827 4.847 40 0 EJABRM Cc1ccc(O[C@@H](Cc2cccc(Cl)c2Cl)C(=O)[O-])cc1C ZINC000225083480 241793903 /nfs/dbraw/zinc/79/39/03/241793903.db2.gz KAWRVKHLHRMEJX-HNNXBMFYSA-N -1 0 339.218 4.685 40 0 EJABRM CC(C)CO[C@@H](Cc1cc(Cl)ccc1Oc1ccccc1)C(=O)[O-] ZINC000225135391 241800136 /nfs/dbraw/zinc/80/01/36/241800136.db2.gz JOJPAFPYGZXRCN-SFHVURJKSA-N -1 0 348.826 4.801 40 0 EJABRM C[C@H]1CCc2c(sc3[n-]c(=S)n(Cc4ccccc4)c(=O)c23)C1 ZINC000253498588 244005705 /nfs/dbraw/zinc/00/57/05/244005705.db2.gz SNCHNTXRXNBRFQ-NSHDSACASA-N -1 0 342.489 4.706 40 0 EJABRM COc1ccc(-c2c([O-])c3cccc(-c4ccccc4)c3oc2=O)cc1 ZINC000104187390 204099715 /nfs/dbraw/zinc/09/97/15/204099715.db2.gz UMNCFXLCHWCZPI-UHFFFAOYSA-N -1 0 344.366 4.841 40 0 EJABRM O=C([O-])c1ccccc1Nc1ccnc2c(Cl)c(Cl)ccc12 ZINC000078401478 217047805 /nfs/dbraw/zinc/04/78/05/217047805.db2.gz RZDUHUAYWBBIMN-UHFFFAOYSA-N -1 0 333.174 4.983 40 0 EJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 ZINC000013168092 211533259 /nfs/dbraw/zinc/53/32/59/211533259.db2.gz VVPIAIUCTVJAQN-UHFFFAOYSA-N -1 0 344.581 4.597 40 0 EJABRM CC(C)[C@@H]1C[C@@H]2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2C[C@@H]1CO ZINC000005022266 210365232 /nfs/dbraw/zinc/36/52/32/210365232.db2.gz KZSCUPZZIHOXHT-YLWQIKDNSA-N -1 0 336.516 4.584 40 0 EJABRM CC(C)[C@H]1C[C@H]2CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2C[C@@H]1CO ZINC000005022270 210365409 /nfs/dbraw/zinc/36/54/09/210365409.db2.gz KZSCUPZZIHOXHT-KWVZFDLSSA-N -1 0 336.516 4.584 40 0 EJABRM O=C([O-])c1cc2sccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000000024091 208550861 /nfs/dbraw/zinc/55/08/61/208550861.db2.gz DPHWBTRBOKNJEB-UHFFFAOYSA-N -1 0 326.204 4.756 40 0 EJABRM CCc1ccc(C(=O)Nc2cccc(-c3ccc(C(=O)[O-])o3)c2C)cc1 ZINC000226355844 257899516 /nfs/dbraw/zinc/89/95/16/257899516.db2.gz USMCMYYENJBSKL-UHFFFAOYSA-N -1 0 349.386 4.768 40 0 EJABRM COc1ccccc1[C@@H]1Nc2c(C(=O)[O-])cccc2[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]21 ZINC000169702386 226556623 /nfs/dbraw/zinc/55/66/23/226556623.db2.gz CNVSMRIFPOSVDX-JTYKBVBASA-N -1 0 349.430 4.690 40 0 EJABRM COc1ccc([C@@H](c2ccccc2OC)c2ccccc2C(=O)[O-])cc1 ZINC000004692316 563508126 /nfs/dbraw/zinc/50/81/26/563508126.db2.gz ZWGVQLGYUMKFFA-OAQYLSRUSA-N -1 0 348.398 4.582 40 0 EJABRM O=C([O-])C[C@@H](c1c2ccccc2[nH]c1-c1ccccc1)C(F)(F)F ZINC000005490309 563534978 /nfs/dbraw/zinc/53/49/78/563534978.db2.gz CKZCHZAZQRRNQE-ZDUSSCGKSA-N -1 0 333.309 4.956 40 0 EJABRM CCCC[C@H](CC)C(=O)Oc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000005554250 563539668 /nfs/dbraw/zinc/53/96/68/563539668.db2.gz ZCVNWLRGTCLNIG-HNNXBMFYSA-N -1 0 340.419 4.745 40 0 EJABRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000006882438 563590661 /nfs/dbraw/zinc/59/06/61/563590661.db2.gz ICYAGMYGTJHZCU-UHFFFAOYSA-N -1 0 341.750 4.551 40 0 EJABRM Cc1cc(Nc2ccccc2C(=O)[O-])c2c(Cl)ccc(C)c2n1 ZINC000078401686 563970493 /nfs/dbraw/zinc/97/04/93/563970493.db2.gz DAOCVLFKDQNEKL-UHFFFAOYSA-N -1 0 326.783 4.947 40 0 EJABRM CCOc1cc(Cl)ccc1-c1ccc(C(=O)[O-])c(CC(C)C)n1 ZINC000585265969 563981101 /nfs/dbraw/zinc/98/11/01/563981101.db2.gz WENASADQXVMXOB-UHFFFAOYSA-N -1 0 333.815 4.697 40 0 EJABRM Cc1nc(-c2ccc(OCc3ccccc3F)c(C(=O)[O-])c2)cs1 ZINC000085397498 563986321 /nfs/dbraw/zinc/98/63/21/563986321.db2.gz OXWXXFINIURAFF-UHFFFAOYSA-N -1 0 343.379 4.535 40 0 EJABRM CC1(C)[C@@H]2C[C@H]1C=C(CCOC([O-])=NC(=O)c1ccc(Cl)cc1)C2 ZINC000000103624 563996613 /nfs/dbraw/zinc/99/66/13/563996613.db2.gz ACUJRDRFVKBRIY-CABCVRRESA-N -1 0 347.842 4.589 40 0 EJABRM O=C([O-])c1cccc2c1N[C@H](c1ccccc1)[C@@H]1Cc3ccccc3[C@@H]21 ZINC000408994949 564008777 /nfs/dbraw/zinc/00/87/77/564008777.db2.gz JWZCKVRWTZDHHF-QHAWAJNXSA-N -1 0 341.410 4.856 40 0 EJABRM O=C([O-])c1ccc2c(c1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1F)N2 ZINC000169702400 564017185 /nfs/dbraw/zinc/01/71/85/564017185.db2.gz YEKIJPBPCQBBIK-AFVSYHSFSA-N -1 0 337.394 4.820 40 0 EJABRM CCOc1cc(/C=C/C(=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000011801748 564017976 /nfs/dbraw/zinc/01/79/76/564017976.db2.gz WOHRLGFQUDKWQD-ACCUITESSA-N -1 0 348.398 4.915 40 0 EJABRM Cc1ccc2nc([N-]c3nc4ccccc4nc3Cl)sc2c1 ZINC000016348731 564024532 /nfs/dbraw/zinc/02/45/32/564024532.db2.gz WAHPXCHZMOMMMR-UHFFFAOYSA-N -1 0 326.812 4.945 40 0 EJABRM O=C([O-])c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1Cl ZINC000020138607 564025739 /nfs/dbraw/zinc/02/57/39/564025739.db2.gz CFFMQMUQMIQABP-UHFFFAOYSA-N -1 0 344.581 4.597 40 0 EJABRM O=C([O-])c1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1Cl ZINC000020138664 564025749 /nfs/dbraw/zinc/02/57/49/564025749.db2.gz SSPSZTCQFVQVFU-UHFFFAOYSA-N -1 0 344.581 4.597 40 0 EJABRM Cc1cccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)[O-])c1C ZINC000225022660 564044411 /nfs/dbraw/zinc/04/44/11/564044411.db2.gz TWTHZJGFUJIBFV-IBGZPJMESA-N -1 0 326.436 4.676 40 0 EJABRM O=C([O-])[C@H](Cc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 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4.690 40 0 EJABRM O=C([O-])c1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 ZINC000003818789 210076467 /nfs/dbraw/zinc/07/64/67/210076467.db2.gz RUPFVFWJAHIALT-UHFFFAOYSA-N -1 0 341.750 4.551 40 0 EJABRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1ccccc1 ZINC000102572621 219211428 /nfs/dbraw/zinc/21/14/28/219211428.db2.gz LUTURLOKPRAOAC-NRFANRHFSA-N -1 0 340.426 4.857 40 0 EJABRM COc1cccc(COCc2cc(C(C)(C)C)ccc2C)c1C(=O)[O-] ZINC000035973495 202311610 /nfs/dbraw/zinc/31/16/10/202311610.db2.gz BPNZJQSHOKSHEU-UHFFFAOYSA-N -1 0 342.435 4.716 40 0 EJABRM O=C([O-])c1cc(OCc2ccc(Cl)cc2Cl)cc(Cl)c1O ZINC000216752849 241208111 /nfs/dbraw/zinc/20/81/11/241208111.db2.gz SMDHRAGNHWWXKZ-UHFFFAOYSA-N -1 0 347.581 4.630 40 0 EJABRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)c1cc(Cl)ccc1Cl ZINC000216954533 241227746 /nfs/dbraw/zinc/22/77/46/241227746.db2.gz WRORMYLZQYDHBA-UHFFFAOYSA-N -1 0 348.185 4.643 40 0 EJABRM O=C([O-])[C@H](Cc1ccc(Cl)cc1)Oc1cccc2ccccc21 ZINC000225061772 241789907 /nfs/dbraw/zinc/78/99/07/241789907.db2.gz 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/nfs/dbraw/zinc/53/31/44/206533144.db2.gz DAYLWMHUOGIXSG-INIZCTEOSA-N -1 0 335.469 4.551 40 0 EJABRM CC1=C[C@H]2c3c(O)cc(CCCCC(=O)[O-])cc3OC(C)(C)[C@@H]2CC1 ZINC000095864994 218449225 /nfs/dbraw/zinc/44/92/25/218449225.db2.gz CWNRMLSJCWFXPH-HZPDHXFCSA-N -1 0 344.451 4.801 40 0 EJABRM C[C@@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004921433 210324528 /nfs/dbraw/zinc/32/45/28/210324528.db2.gz NPBNRBWMDNZEBN-HVPHXRIJSA-N -1 0 346.511 4.647 40 0 in-vitro EJABRM CCCCC[C@H](O)/C=C\[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)[O-] ZINC000097528770 219033298 /nfs/dbraw/zinc/03/32/98/219033298.db2.gz DPNOTBLPQOITGU-FNQWWAFDSA-N -1 0 338.488 4.504 40 0 EJABRM O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc([O-])c(Cl)c1 ZINC000409096872 257880224 /nfs/dbraw/zinc/88/02/24/257880224.db2.gz MIYPPCTXIHQZDV-WZUFQYTHSA-N -1 0 339.700 4.557 40 0 EJABRM CC(C)(C)c1nc(Cl)cc(Nc2cc(Cl)c([O-])c(Cl)c2)n1 ZINC000328986131 257907839 /nfs/dbraw/zinc/90/78/39/257907839.db2.gz 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/nfs/dbraw/zinc/04/44/82/564044482.db2.gz MPKWHDKSQRQFRS-JOCHJYFZSA-N -1 0 346.426 4.991 40 0 EJABRM O=C([O-])[C@H](Cc1cccc2ccccc21)Oc1ccccc1Cl ZINC000225047985 564044516 /nfs/dbraw/zinc/04/45/16/564044516.db2.gz XIVLYGPGDSWXRB-SFHVURJKSA-N -1 0 326.779 4.568 40 0 EJABRM Cc1cc(C)c(C)c(O[C@@H](Cc2cccc3ccccc32)C(=O)[O-])c1 ZINC000225049088 564044524 /nfs/dbraw/zinc/04/45/24/564044524.db2.gz ZPLZUHSKZWNXDA-NRFANRHFSA-N -1 0 334.415 4.840 40 0 EJABRM Cc1c(Cl)cccc1C[C@@H](Oc1ccc2ccccc2c1)C(=O)[O-] ZINC000225071923 564044681 /nfs/dbraw/zinc/04/46/81/564044681.db2.gz RWEOOWUEBKEXTD-LJQANCHMSA-N -1 0 340.806 4.876 40 0 EJABRM Cc1ccc(O[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)[O-])cc1C ZINC000225086272 564044784 /nfs/dbraw/zinc/04/47/84/564044784.db2.gz OPFYURMURCAUHO-INIZCTEOSA-N -1 0 339.218 4.685 40 0 EJABRM Cc1cccc(O[C@@H](Cc2ccc(Oc3ccccc3)cc2)C(=O)[O-])c1 ZINC000225109109 564044919 /nfs/dbraw/zinc/04/49/19/564044919.db2.gz NHZLFGFFARXHEC-NRFANRHFSA-N -1 0 348.398 4.862 40 0 EJABRM CCCCc1ccc(C[C@H](Oc2ccccc2Cl)C(=O)[O-])cc1 ZINC000225127926 564045070 /nfs/dbraw/zinc/04/50/70/564045070.db2.gz VAUZODUFPCTPQL-SFHVURJKSA-N -1 0 332.827 4.757 40 0 EJABRM CCCCO[C@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-] ZINC000225132698 564045106 /nfs/dbraw/zinc/04/51/06/564045106.db2.gz NWDYKRNYDCGFMV-QGZVFWFLSA-N -1 0 330.449 4.650 40 0 EJABRM Cc1cc(C)c(C[C@H](Oc2cc(C)cc(C)c2C)C(=O)[O-])c(C)c1 ZINC000225136975 564045150 /nfs/dbraw/zinc/04/51/50/564045150.db2.gz ZMRDDOHYXCHPKR-FQEVSTJZSA-N -1 0 326.436 4.612 40 0 EJABRM CCCN(c1ccccc1Sc1ccccc1)[C@H](CC)C(=O)[O-] ZINC000260677452 564051471 /nfs/dbraw/zinc/05/14/71/564051471.db2.gz FPHXHAMLCIPETH-MRXNPFEDSA-N -1 0 329.465 4.917 40 0 EJABRM COc1ccc2nc([N-]c3nc4cc(C)cc(C)c4o3)sc2c1 ZINC000057352987 564091600 /nfs/dbraw/zinc/09/16/00/564091600.db2.gz VKPXRUVJEGVVNO-UHFFFAOYSA-N -1 0 325.393 4.807 40 0 EJABRM Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000006962276 564126413 /nfs/dbraw/zinc/12/64/13/564126413.db2.gz 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214421850 /nfs/dbraw/zinc/42/18/50/214421850.db2.gz UHQJYQSHVKQIPT-UHFFFAOYSA-N -1 0 341.392 4.588 40 0 EJABRM COc1cccc([C@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3[C@H]2[C@@H]2CC[C@H]3C2)c1 ZINC000004622521 210233626 /nfs/dbraw/zinc/23/36/26/210233626.db2.gz GAHFOJIJYCNZSE-HMLKNOLNSA-N -1 0 349.430 4.690 40 0 EJABRM O=C([O-])c1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl ZINC000020138216 202033708 /nfs/dbraw/zinc/03/37/08/202033708.db2.gz SUUYPWLUAGJELR-UHFFFAOYSA-N -1 0 344.581 4.597 40 0 EJABRM COc1c(O)c2c(cc1C(C)C)CC[C@@H]1C(C)(C)CCC[C@]21C(=O)[O-] ZINC000035455416 213030143 /nfs/dbraw/zinc/03/01/43/213030143.db2.gz QQNSARJGBPMQDI-QVKFZJNVSA-N -1 0 346.467 4.619 40 0 biogenic,in-vitro EJABRM O=C([O-])c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)cc1O ZINC000216933969 241225198 /nfs/dbraw/zinc/22/51/98/241225198.db2.gz WYYSVPWQGBRBIU-UHFFFAOYSA-N -1 0 347.581 4.630 40 0 EJABRM O=C([O-])c1cc(Cl)ccc1NC(=S)Nc1cccc(Cl)c1 ZINC000216931001 241226213 /nfs/dbraw/zinc/22/62/13/241226213.db2.gz QSOMAWGAGARBSM-UHFFFAOYSA-N -1 0 341.219 4.501 40 0 EJABRM O=C([O-])c1cccc2c1N[C@H](c1ccc(F)cc1)[C@H]1[C@@H]3CC[C@@H](C3)[C@@H]21 ZINC000222088252 241493677 /nfs/dbraw/zinc/49/36/77/241493677.db2.gz XRZXZBRJZSEQSF-LOJOQKOYSA-N -1 0 337.394 4.820 40 0 EJABRM O=C([O-])[C@H](Cc1cccc2ccccc21)Oc1ccc(Cl)cc1 ZINC000225048169 241790483 /nfs/dbraw/zinc/79/04/83/241790483.db2.gz ZUWJPUNSTHVTSV-SFHVURJKSA-N -1 0 326.779 4.568 40 0 EJABRM O=C([O-])[C@@H](Cc1ccc(F)cc1)Oc1ccc(-c2ccccc2)cc1 ZINC000225054067 241790523 /nfs/dbraw/zinc/79/05/23/241790523.db2.gz QJJXQSNJTLEQDP-HXUWFJFHSA-N -1 0 336.362 4.567 40 0 EJABRM O=C([O-])[C@H](Cc1ccc(Cl)c(Cl)c1)Sc1ccccc1 ZINC000225089247 241793917 /nfs/dbraw/zinc/79/39/17/241793917.db2.gz RXECGUFKCGSPBW-AWEZNQCLSA-N -1 0 327.232 4.781 40 0 EJABRM O=C([O-])[C@H](Cc1cccc(Cl)c1Cl)Sc1ccccc1 ZINC000225083808 241794698 /nfs/dbraw/zinc/79/46/98/241794698.db2.gz ISQMAOGRNZIBQY-ZDUSSCGKSA-N -1 0 327.232 4.781 40 0 EJABRM O=C([O-])[C@@H](Cc1ccc(Cl)cc1Cl)Sc1ccccc1 ZINC000225086561 241795087 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