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-])c1cccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1 ZINC000040175527 213279822 /nfs/dbraw/zinc/27/98/22/213279822.db2.gz CIZSBDGUSXWXTE-UHFFFAOYSA-N 0 1 332.281 4.695 40 0 EJABMN Cc1ccc2nc(C3CCN(C(=O)Nc4ccccc4C)CC3)[nH]c2c1 ZINC000035291866 213018314 /nfs/dbraw/zinc/01/83/14/213018314.db2.gz RKNBHDPTQOQPKD-UHFFFAOYSA-N 0 1 348.450 4.591 40 0 EJABMN Fc1ccccc1Cc1cccc([C@H]2CCCN2Cc2cccnc2)n1 ZINC000072357678 216163433 /nfs/dbraw/zinc/16/34/33/216163433.db2.gz ZGFRJZOABJARIB-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1cc2nc(-c3ccc(N(C)C)c(Br)c3)[nH]c2c(C)c1 ZINC000216879888 241217081 /nfs/dbraw/zinc/21/70/81/241217081.db2.gz DLABZFPXLWNLDI-UHFFFAOYSA-N 0 1 344.256 4.675 40 0 EJABMN CCOC(=O)c1cc2[nH]c(-c3ccc(Cl)cc3)nc2c(Cl)c1 ZINC000216922216 241222282 /nfs/dbraw/zinc/22/22/82/241222282.db2.gz NYNXLUOSAKWHQV-UHFFFAOYSA-N 0 1 335.190 4.713 40 0 EJABMN Fc1ccccc1-c1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000216914431 241223768 /nfs/dbraw/zinc/22/37/68/241223768.db2.gz KGOKYOHJNPRYCS-UHFFFAOYSA-N 0 1 325.568 4.785 40 0 EJABMN COc1cc2nc(-c3ccccc3Cl)[nH]c2c(Br)c1 ZINC000216915719 241223781 /nfs/dbraw/zinc/22/37/81/241223781.db2.gz KKMBMLANNQNJRV-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccn[nH]1 ZINC000118917747 221203451 /nfs/dbraw/zinc/20/34/51/221203451.db2.gz XUSSDKMAUSOQSK-WZYQIZRJSA-N 0 1 340.511 4.817 40 0 EJABMN CC[C@@H](C)Nc1cc(N2Cc3ccccc3C[C@H]2C)nc(C(C)C)n1 ZINC000328979564 257908170 /nfs/dbraw/zinc/90/81/70/257908170.db2.gz GGDWQVXOSKPXSW-HZPDHXFCSA-N 0 1 338.499 4.762 40 0 EJABMN CN[C@@H]1C(c2ccc(C)cc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 ZINC000031638242 563912902 /nfs/dbraw/zinc/91/29/02/563912902.db2.gz HDSOFYVWMRYEQH-DHIUTWEWSA-N 0 1 341.458 4.549 40 0 EJABMN CN1CCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215607 563984382 /nfs/dbraw/zinc/98/43/82/563984382.db2.gz BXKINAIMQVLGAJ-KRWDZBQOSA-N 0 1 345.487 4.532 40 0 EJABMN c1ccc(COc2ncccc2[C@H]2CCCN2Cc2ccccc2)cc1 ZINC000072212068 563984437 /nfs/dbraw/zinc/98/44/37/563984437.db2.gz NTGTUBVPDQVGBS-JOCHJYFZSA-N 0 1 344.458 4.998 40 0 EJABMN CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1CC ZINC000072215212 563985128 /nfs/dbraw/zinc/98/51/28/563985128.db2.gz QMLMGOLARUOWJV-RDJZCZTQSA-N 0 1 347.503 4.778 40 0 EJABMN CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C ZINC000072215253 563985178 /nfs/dbraw/zinc/98/51/78/563985178.db2.gz AYUZVIXLECWNNY-WBVHZDCISA-N 0 1 347.503 4.778 40 0 EJABMN Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1 ZINC000020765207 564033469 /nfs/dbraw/zinc/03/34/69/564033469.db2.gz CDVRYMZZFLDUNW-UHFFFAOYSA-N 0 1 333.254 4.926 40 0 EJABMN Cc1ccc2nc(-c3ccc(C(=O)N4CCCCCC4)cc3)[nH]c2c1 ZINC000225263321 564045551 /nfs/dbraw/zinc/04/55/51/564045551.db2.gz CCZYYBJOPMBNHB-UHFFFAOYSA-N 0 1 333.435 4.555 40 0 EJABMN CCCCCNC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225268535 564045614 /nfs/dbraw/zinc/04/56/14/564045614.db2.gz FZFBNVMFAGGSSS-UHFFFAOYSA-N 0 1 341.842 4.803 40 0 EJABMN CCC[C@H](C)NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225268676 564045618 /nfs/dbraw/zinc/04/56/18/564045618.db2.gz PIPIBSDTIVTCFX-LBPRGKRZSA-N 0 1 341.842 4.802 40 0 EJABMN Oc1c(Br)cc(Cc2ccccc2)cc1Br ZINC000034453133 564073619 /nfs/dbraw/zinc/07/36/19/564073619.db2.gz ICUJZFWFILKTGH-UHFFFAOYSA-N 0 1 342.030 4.508 40 0 EJABMN Fc1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)[nH]2)cc1 ZINC000253575231 564124658 /nfs/dbraw/zinc/12/46/58/564124658.db2.gz UIUHBFFZOCZYAI-UHFFFAOYSA-N 0 1 343.471 4.704 40 0 EJABMN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccn[nH]1 ZINC000004715271 210257553 /nfs/dbraw/zinc/25/75/53/210257553.db2.gz XUSSDKMAUSOQSK-SPHVDITISA-N 0 1 340.511 4.817 40 0 in-vitro EJABMN Cc1ccc(C)c(-n2c(CNc3cccc(Cl)c3)n[nH]c2=S)c1 ZINC000004619767 210234256 /nfs/dbraw/zinc/23/42/56/210234256.db2.gz GBMSBZMSLKVDNS-UHFFFAOYSA-N 0 1 344.871 4.812 40 0 EJABMN COc1ccc(CN[C@@H](Cc2cccs2)c2nc(C)cs2)cc1 ZINC000019240085 202000646 /nfs/dbraw/zinc/00/06/46/202000646.db2.gz KXTFFCYTZAVEDK-KRWDZBQOSA-N 0 1 344.505 4.595 40 0 EJABMN Cc1nn(C(C)C)c(C)c1CNC1(c2ccccc2F)CCCC1 ZINC000019577482 212045206 /nfs/dbraw/zinc/04/52/06/212045206.db2.gz SBWXLEYANPVVCX-UHFFFAOYSA-N 0 1 329.463 4.779 40 0 EJABMN Cc1cc([C@H]2CCCCCN2Cc2ccc(OC(C)C)cc2)on1 ZINC000019120273 212000913 /nfs/dbraw/zinc/00/09/13/212000913.db2.gz LXHREPMXNYPQRV-LJQANCHMSA-N 0 1 328.456 4.888 40 0 EJABMN CCOc1cc(CNCc2ccc(F)cc2)cc(Cl)c1OCC ZINC000008253903 563624732 /nfs/dbraw/zinc/62/47/32/563624732.db2.gz CDNRRSIRADXYLV-UHFFFAOYSA-N 0 1 337.822 4.566 40 0 EJABMN Cc1cc(Nc2ccccc2C(=O)[O-])c2c(Cl)ccc(C)c2[nH+]1 ZINC000078401686 563970494 /nfs/dbraw/zinc/97/04/94/563970494.db2.gz DAOCVLFKDQNEKL-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CC(C)(C)OC(=O)n1cc(O)c2cc(Br)c(Cl)cc21 ZINC000080443855 563971278 /nfs/dbraw/zinc/97/12/78/563971278.db2.gz GOCPGHYVOVCIRH-UHFFFAOYSA-N 0 1 346.608 4.546 40 0 EJABMN CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1CC ZINC000072214755 563984891 /nfs/dbraw/zinc/98/48/91/563984891.db2.gz SMSLOWVPRXZMIS-QGZVFWFLSA-N 0 1 347.503 4.780 40 0 EJABMN CCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C(C)C ZINC000072214819 563984989 /nfs/dbraw/zinc/98/49/89/563984989.db2.gz LKNDHZIXVWMKDK-QGZVFWFLSA-N 0 1 347.503 4.778 40 0 EJABMN CCN1CCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 ZINC000072215494 563985259 /nfs/dbraw/zinc/98/52/59/563985259.db2.gz MLEAOHRODXZGBG-KRWDZBQOSA-N 0 1 345.487 4.532 40 0 EJABMN CC[C@@H]1CN(CCc2ccccc2)Cc2cc3cccc(C)c3nc2O1 ZINC000013563869 564020382 /nfs/dbraw/zinc/02/03/82/564020382.db2.gz ROEZGJAWTWQICA-OAQYLSRUSA-N 0 1 346.474 4.759 40 0 EJABMN Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)N1CCCCC1 ZINC000014163196 564021546 /nfs/dbraw/zinc/02/15/46/564021546.db2.gz WPGVZYFVIIEJQI-NRFANRHFSA-N 0 1 332.447 4.886 40 0 EJABMN Cc1ccc2nc(Nc3nc4ccccc4nc3Cl)sc2c1 ZINC000016348731 564024533 /nfs/dbraw/zinc/02/45/33/564024533.db2.gz WAHPXCHZMOMMMR-UHFFFAOYSA-N 0 1 326.812 4.945 40 0 EJABMN Clc1ccc2[nH]c(CCc3nc4ccc(Cl)cc4[nH]3)nc2c1 ZINC000062702340 564066239 /nfs/dbraw/zinc/06/62/39/564066239.db2.gz MUQJZSSEQNSDAA-UHFFFAOYSA-N 0 1 331.206 4.531 40 0 EJABMN Cc1ccc2[nH]c(C3=CCN(Cc4ccccc4Cl)CC3)nc2c1 ZINC000226250709 564117198 /nfs/dbraw/zinc/11/71/98/564117198.db2.gz JVZRWJKKNFPRLP-UHFFFAOYSA-N 0 1 337.854 4.814 40 0 EJABMN Cc1ccc2nc(C3=CCN(Cc4ccccc4Cl)CC3)[nH]c2c1 ZINC000226250709 564117199 /nfs/dbraw/zinc/11/71/99/564117199.db2.gz JVZRWJKKNFPRLP-UHFFFAOYSA-N 0 1 337.854 4.814 40 0 EJABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1cccc2ccccc21 ZINC000008300095 291012358 /nfs/dbraw/zinc/01/23/58/291012358.db2.gz HGWZSCZNOJQJHI-RYQLBKOJSA-N 0 1 338.451 4.509 40 0 biogenic,in-vitro EJABMN C=Cn1cc(CN(CCc2ccccc2)Cc2cccs2)c(C)n1 ZINC000019584124 202013218 /nfs/dbraw/zinc/01/32/18/202013218.db2.gz IOUCARMIDMEMCP-UHFFFAOYSA-N 0 1 337.492 4.598 40 0 EJABMN Fc1cccc(Cc2cccc([C@H]3CCCN3Cc3ccccn3)n2)c1 ZINC000072357713 216163772 /nfs/dbraw/zinc/16/37/72/216163772.db2.gz GOFVYUKYNZEFJY-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN COc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000216917067 241222296 /nfs/dbraw/zinc/22/22/96/241222296.db2.gz UMZFKYQPYXQEJW-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN COc1cc(C)c(CN2CCCCC[C@@H]2c2cc(C)on2)cc1C ZINC000019567358 212043606 /nfs/dbraw/zinc/04/36/06/212043606.db2.gz FNKLWGBOXHNUFM-LJQANCHMSA-N 0 1 328.456 4.726 40 0 EJABMN COc1ccccc1-n1[nH]c(CSc2ccc(Cl)cc2)cc1=O ZINC000009939759 211135277 /nfs/dbraw/zinc/13/52/77/211135277.db2.gz DFCHSTPGBKJYMV-UHFFFAOYSA-N 0 1 346.839 4.532 40 0 EJABMN CC(C)c1nc(NC2CCCC2)cc(N2CCc3ccccc3C2)n1 ZINC000329070024 257900983 /nfs/dbraw/zinc/90/09/83/257900983.db2.gz ZCXDCEDJBMPAFI-UHFFFAOYSA-N 0 1 336.483 4.517 40 0 EJABMN CCOc1ccccc1-c1n[nH]c(SCc2ccccc2Cl)n1 ZINC000408526769 563412194 /nfs/dbraw/zinc/41/21/94/563412194.db2.gz FYIQAZBFDAWTJZ-UHFFFAOYSA-N 0 1 345.855 4.816 40 0 EJABMN CCN1CCCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C(C)C ZINC000072214935 563985027 /nfs/dbraw/zinc/98/50/27/563985027.db2.gz NMYGGXVYBRDZGX-KRWDZBQOSA-N 0 1 347.503 4.778 40 0 EJABMN CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1CC ZINC000072215030 563985030 /nfs/dbraw/zinc/98/50/30/563985030.db2.gz UKMCBZDDGUOZNB-QGZVFWFLSA-N 0 1 347.503 4.780 40 0 EJABMN CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C ZINC000072215053 563985066 /nfs/dbraw/zinc/98/50/66/563985066.db2.gz NTHLSMBJSWCAGJ-QGZVFWFLSA-N 0 1 347.503 4.780 40 0 EJABMN CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1CC ZINC000072215029 563985080 /nfs/dbraw/zinc/98/50/80/563985080.db2.gz UKMCBZDDGUOZNB-KRWDZBQOSA-N 0 1 347.503 4.780 40 0 EJABMN CC(C)c1nc2ccc(Br)cn2c1NC1CCCCC1 ZINC000000319897 563996846 /nfs/dbraw/zinc/99/68/46/563996846.db2.gz ZKHSCOBAPYADKD-UHFFFAOYSA-N 0 1 336.277 4.965 40 0 EJABMN Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc(Cl)cc1Cl ZINC000100998739 219113564 /nfs/dbraw/zinc/11/35/64/219113564.db2.gz PYEMINPFIWISLB-HNNXBMFYSA-N 0 1 333.218 4.575 40 0 EJABMN CCCC[C@H](CC)CN1C(=O)c2n[nH]c(C)c2[C@@H]1c1ccccc1F ZINC000036617829 213104182 /nfs/dbraw/zinc/10/41/82/213104182.db2.gz HDMLENWBXXIRFQ-LIRRHRJNSA-N 0 1 343.446 4.619 40 0 EJABMN Cc1ccc(NC(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc1 ZINC000035291858 213018413 /nfs/dbraw/zinc/01/84/13/213018413.db2.gz QCRXMWRJJXOUSC-UHFFFAOYSA-N 0 1 348.450 4.591 40 0 EJABMN Fc1ccc(Cc2cccc([C@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357668 216164844 /nfs/dbraw/zinc/16/48/44/216164844.db2.gz IKUXFRYUDGFTKI-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1ccccc1Cc1cccc([C@@H]2CCCN2Cc2ccncc2)n1 ZINC000072357665 216164318 /nfs/dbraw/zinc/16/43/18/216164318.db2.gz DCSCIVLNWKWZFJ-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1 ZINC000216914275 241223110 /nfs/dbraw/zinc/22/31/10/241223110.db2.gz NKFLTESTQNJSKF-UHFFFAOYSA-N 0 1 325.568 4.785 40 0 EJABMN COc1cc2nc(-c3cccc(Br)c3)[nH]c2c(Cl)c1 ZINC000216915418 241223410 /nfs/dbraw/zinc/22/34/10/241223410.db2.gz LHOHEDPBDILNDB-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN COc1cc(C)c(CN2CCCCC[C@H]2c2cc(C)on2)cc1C ZINC000019567361 212043430 /nfs/dbraw/zinc/04/34/30/212043430.db2.gz FNKLWGBOXHNUFM-IBGZPJMESA-N 0 1 328.456 4.726 40 0 EJABMN c1cnc2[nH]c([C@H]3CCCO3)c(CN3CCC[C@@H]4CCCC[C@@H]43)c2c1 ZINC000019345193 212019533 /nfs/dbraw/zinc/01/95/33/212019533.db2.gz KWOGBUGUEBNTRS-ZYSHUDEJSA-N 0 1 339.483 4.569 40 0 EJABMN c1ccc(Cc2nc3cc(-c4nc5ccccc5o4)ccc3[nH]2)cc1 ZINC000006188329 563560613 /nfs/dbraw/zinc/56/06/13/563560613.db2.gz ALEOFPUPSALHIF-UHFFFAOYSA-N 0 1 325.371 4.962 40 0 EJABMN CCOc1ccc(Br)cc1CN[C@H](C)c1ccccc1 ZINC000008324596 563626157 /nfs/dbraw/zinc/62/61/57/563626157.db2.gz PNPBCVGLPMFKTA-CYBMUJFWSA-N 0 1 334.257 4.699 40 0 EJABMN O=C(c1ccccc1)C(Cc1ccc(Cl)nc1)C(=O)c1ccccc1 ZINC000408730097 563630498 /nfs/dbraw/zinc/63/04/98/563630498.db2.gz FIYQZSGUTOGYNY-UHFFFAOYSA-N 0 1 349.817 4.660 40 0 EJABMN CC1(C)c2ccccc2-c2nc3ccccc3cc2[C@@H]1N1CCOCC1 ZINC000013208965 563691978 /nfs/dbraw/zinc/69/19/78/563691978.db2.gz OBPAOOYHSBQACT-QFIPXVFZSA-N 0 1 344.458 4.566 40 0 EJABMN c1ccc(OC2CCCC2)c(CN2[C@@H]3CC[C@H]2Cc2ncccc23)c1 ZINC000013266950 563693492 /nfs/dbraw/zinc/69/34/92/563693492.db2.gz SHMDXZSSOSXTNJ-LAUBAEHRSA-N 0 1 334.463 4.665 40 0 EJABMN Clc1ccc2nc(SCc3nnc(-c4ccccc4)o3)[nH]c2c1 ZINC000017877165 563846236 /nfs/dbraw/zinc/84/62/36/563846236.db2.gz LJZDDVXSINJGQT-UHFFFAOYSA-N 0 1 342.811 4.559 40 0 aggregator EJABMN Cc1cc(Nc2ccccc2C(=O)[O-])c2cc(Cl)cc(C)c2[nH+]1 ZINC000078401677 563970514 /nfs/dbraw/zinc/97/05/14/563970514.db2.gz IHQWJKDCPQXMMX-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCN1CC ZINC000072215211 563985125 /nfs/dbraw/zinc/98/51/25/563985125.db2.gz QMLMGOLARUOWJV-WBVHZDCISA-N 0 1 347.503 4.778 40 0 EJABMN CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C ZINC000072215254 563985197 /nfs/dbraw/zinc/98/51/97/563985197.db2.gz AYUZVIXLECWNNY-RDJZCZTQSA-N 0 1 347.503 4.778 40 0 EJABMN CCc1sc(-c2cc3ccc(O)cc3oc2=O)nc1-c1ccccc1 ZINC000000319112 563996790 /nfs/dbraw/zinc/99/67/90/563996790.db2.gz QIWLCJDOTYZWAH-UHFFFAOYSA-N 0 1 349.411 4.852 40 0 EJABMN COc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)[nH]c2c1 ZINC000247965898 564052868 /nfs/dbraw/zinc/05/28/68/564052868.db2.gz SIKDTVKBBHBDMV-UHFFFAOYSA-N 0 1 348.427 4.700 40 0 EJABMN CC(C)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000005384808 564066131 /nfs/dbraw/zinc/06/61/31/564066131.db2.gz MOEOFAJKYQRHFE-UHFFFAOYSA-N 0 1 344.263 4.918 40 0 EJABMN Fc1ccc(C[N@H+]2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1 ZINC000035442905 564083532 /nfs/dbraw/zinc/08/35/32/564083532.db2.gz FHERDDJXPCXICG-ZDUSSCGKSA-N 0 1 330.790 4.610 40 0 biogenic,in-vitro EJABMN c1cnc2[nH]c([C@@H]3CCCO3)c(CN3CCC[C@H]4CCCC[C@H]43)c2c1 ZINC000019345171 564127981 /nfs/dbraw/zinc/12/79/81/564127981.db2.gz KWOGBUGUEBNTRS-LZQZEXGQSA-N 0 1 339.483 4.569 40 0 EJABMN O=C(c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1)N1CCCCC1 ZINC000059052453 214613542 /nfs/dbraw/zinc/61/35/42/214613542.db2.gz CZPRBGORIXQADI-UHFFFAOYSA-N 0 1 339.826 4.509 40 0 EJABMN C[C@@H](NCc1cccs1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000035313703 213021187 /nfs/dbraw/zinc/02/11/87/213021187.db2.gz URSLGXXGLWPYRJ-OAHLLOKOSA-N 0 1 336.460 4.532 40 0 EJABMN Fc1ccccc1Cc1cccc([C@H]2CCCN2Cc2ccncc2)n1 ZINC000072357666 216163442 /nfs/dbraw/zinc/16/34/42/216163442.db2.gz DCSCIVLNWKWZFJ-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1ccccc1Cc1cccc([C@@H]2CCCN2Cc2ccccn2)n1 ZINC000072357709 216163838 /nfs/dbraw/zinc/16/38/38/216163838.db2.gz PNMQPANAEKTVKD-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1ccc(Cc2cccc([C@H]3CCCN3Cc3cccnc3)n2)cc1 ZINC000072357680 216164066 /nfs/dbraw/zinc/16/40/66/216164066.db2.gz ZGJIPBREWVECMP-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1cc2nc(-c3ccc(Cl)c(N)c3)[nH]c2c(Br)c1 ZINC000216918322 241222588 /nfs/dbraw/zinc/22/25/88/241222588.db2.gz ILWUXVDDHCDWQD-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2ccc(Cl)c(C)c2[nH+]1 ZINC000078401663 217047529 /nfs/dbraw/zinc/04/75/29/217047529.db2.gz VOAOCFGVSOFEPX-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CCOc1ccc2nc(Cl)c(CNCc3ccc(C)cc3)cc2c1 ZINC000013535374 211574073 /nfs/dbraw/zinc/57/40/73/211574073.db2.gz RANREAFKGJGHMD-UHFFFAOYSA-N 0 1 340.854 4.885 40 0 EJABMN Cc1cc(C)c2nc(Cl)c(CNCc3ccc(F)cc3)cc2c1 ZINC000005007987 210358757 /nfs/dbraw/zinc/35/87/57/210358757.db2.gz SYDSUARNQPXOFB-UHFFFAOYSA-N 0 1 328.818 4.934 40 0 EJABMN O=C(Nc1ccc2nc(Cc3ccccc3)[nH]c2c1)C1CCCCC1 ZINC000005908325 563553965 /nfs/dbraw/zinc/55/39/65/563553965.db2.gz KIAFTGJOEINYRI-UHFFFAOYSA-N 0 1 333.435 4.673 40 0 EJABMN CC(C)(Cc1ccccc1)N1CCO[C@H](c2cccc(Cl)c2)C1 ZINC000014982449 563770468 /nfs/dbraw/zinc/77/04/68/563770468.db2.gz WVZRWNPPXYLQBI-IBGZPJMESA-N 0 1 329.871 4.735 40 0 EJABMN CN[C@H]1C(c2ccc(C)cc2)=NN(c2ccccc2)[C@@H]1c1ccccc1 ZINC000031638238 563912899 /nfs/dbraw/zinc/91/28/99/563912899.db2.gz HDSOFYVWMRYEQH-XZOQPEGZSA-N 0 1 341.458 4.549 40 0 EJABMN Clc1ccccc1CN(CCCn1ccnc1)Cc1cccs1 ZINC000043277779 563925668 /nfs/dbraw/zinc/92/56/68/563925668.db2.gz QWLJKPGASPSKGF-UHFFFAOYSA-N 0 1 345.899 4.691 40 0 EJABMN Cc1cc2nc(-c3ccc(N)cc3Br)[nH]c2cc1Cl ZINC000073639294 563931261 /nfs/dbraw/zinc/93/12/61/563931261.db2.gz YQLUFLRNALIQIV-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN c1ccc(SCc2ccc(CCCCN3CCOCC3)cc2)cc1 ZINC000068606104 563963287 /nfs/dbraw/zinc/96/32/87/563963287.db2.gz HYALAZKVNGORNL-UHFFFAOYSA-N 0 1 341.520 4.634 40 0 EJABMN CCCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C ZINC000072215052 563985089 /nfs/dbraw/zinc/98/50/89/563985089.db2.gz NTHLSMBJSWCAGJ-KRWDZBQOSA-N 0 1 347.503 4.780 40 0 EJABMN CCN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C(C)C ZINC000072214934 563985096 /nfs/dbraw/zinc/98/50/96/563985096.db2.gz NMYGGXVYBRDZGX-QGZVFWFLSA-N 0 1 347.503 4.778 40 0 EJABMN CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1CC ZINC000072215213 563985159 /nfs/dbraw/zinc/98/51/59/563985159.db2.gz QMLMGOLARUOWJV-NVXWUHKLSA-N 0 1 347.503 4.778 40 0 EJABMN CCOC(=O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1 ZINC000007519763 564015571 /nfs/dbraw/zinc/01/55/71/564015571.db2.gz LURVNKLWPQGTRF-MRXNPFEDSA-N 0 1 349.430 4.974 40 0 EJABMN COC(=O)c1ccc(-c2ccc(CN[C@H](C)c3ccccc3)o2)cc1 ZINC000007538810 564015630 /nfs/dbraw/zinc/01/56/30/564015630.db2.gz OPDHHCWBHYXYCA-OAHLLOKOSA-N 0 1 335.403 4.584 40 0 EJABMN Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)[nH]n2)cc1 ZINC000044837763 564061779 /nfs/dbraw/zinc/06/17/79/564061779.db2.gz CZGHNZVVDWUNAO-UHFFFAOYSA-N 0 1 345.324 4.656 40 0 EJABMN CC(C)Nc1cc(N2CCc3cc(Cl)ccc3C2)nc(C(C)C)n1 ZINC000329049012 564071918 /nfs/dbraw/zinc/07/19/18/564071918.db2.gz ULPDIXHGJWJOJA-UHFFFAOYSA-N 0 1 344.890 4.636 40 0 EJABMN Fc1ccc2oc([C@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)nc2c1 ZINC000035446899 564083551 /nfs/dbraw/zinc/08/35/51/564083551.db2.gz PJMKCPOXLPKRES-ZDUSSCGKSA-N 0 1 330.790 4.610 40 0 biogenic,in-vitro EJABMN CC1=NN(c2ccccc2)C(=O)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000102572621 219211431 /nfs/dbraw/zinc/21/14/31/219211431.db2.gz LUTURLOKPRAOAC-NRFANRHFSA-N 0 1 340.426 4.857 40 0 EJABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1ccccc1 ZINC000102572621 219211432 /nfs/dbraw/zinc/21/14/32/219211432.db2.gz LUTURLOKPRAOAC-NRFANRHFSA-N 0 1 340.426 4.857 40 0 EJABMN Fc1cc(Br)ccc1-c1nc2ccc(Cl)cc2[nH]1 ZINC000070238357 202320704 /nfs/dbraw/zinc/32/07/04/202320704.db2.gz VVCXVAIORUGDKV-UHFFFAOYSA-N 0 1 325.568 4.785 40 0 EJABMN Cc1cc2nc(-c3ccc(N)cc3Cl)[nH]c2c(Br)c1 ZINC000216917546 241221860 /nfs/dbraw/zinc/22/18/60/241221860.db2.gz RFXWQJOOGPOWOW-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN CCOC(=O)c1cc2[nH]c(-c3cccc(Cl)c3)nc2c(Cl)c1 ZINC000216921964 241223739 /nfs/dbraw/zinc/22/37/39/241223739.db2.gz RRPRGPYYLJDYIN-UHFFFAOYSA-N 0 1 335.190 4.713 40 0 EJABMN COc1cc2nc(-c3ccccc3Br)[nH]c2c(Cl)c1 ZINC000216915232 241223993 /nfs/dbraw/zinc/22/39/93/241223993.db2.gz FDJOJBDVLIGCSH-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccccc4F)cc3)[nH]c2c1 ZINC000225261520 241816497 /nfs/dbraw/zinc/81/64/97/241816497.db2.gz FOOCCIWZGQCAJB-UHFFFAOYSA-N 0 1 345.377 4.930 40 0 EJABMN O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1ccc(O)c(Cl)c1 ZINC000409096872 257880226 /nfs/dbraw/zinc/88/02/26/257880226.db2.gz MIYPPCTXIHQZDV-WZUFQYTHSA-N 0 1 339.700 4.557 40 0 EJABMN Cc1ccc2nc(SC(=O)c3ccccc3Br)[nH]c2c1 ZINC000408623062 257893788 /nfs/dbraw/zinc/89/37/88/257893788.db2.gz QRAPJTXQZHSCQY-UHFFFAOYSA-N 0 1 347.237 4.566 40 0 EJABMN CC(C)(C)c1nc(Cl)cc(Nc2cc(Cl)c(O)c(Cl)c2)n1 ZINC000328986131 257907840 /nfs/dbraw/zinc/90/78/40/257907840.db2.gz HWPLLSRQPPZMPQ-UHFFFAOYSA-N 0 1 346.645 4.605 40 0 EJABMN O=C(Nc1ccc2nc(C3CCCCC3)[nH]c2c1)c1cccs1 ZINC000006554048 563571916 /nfs/dbraw/zinc/57/19/16/563571916.db2.gz CTNZFIPDIHUSJX-UHFFFAOYSA-N 0 1 325.437 4.924 40 0 EJABMN Brc1ccc(CSc2nc(-c3ccccc3)n[nH]2)cc1 ZINC000007472453 563602851 /nfs/dbraw/zinc/60/28/51/563602851.db2.gz XLTGJSXURXXELA-UHFFFAOYSA-N 0 1 346.253 4.527 40 0 EJABMN Brc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1 ZINC000007524876 563604305 /nfs/dbraw/zinc/60/43/05/563604305.db2.gz SMCMDCBYSNGJOQ-UHFFFAOYSA-N 0 1 342.236 4.999 40 0 EJABMN Fc1ccc(CNCc2ccccc2OCc2ccccc2F)cc1 ZINC000016449740 563811737 /nfs/dbraw/zinc/81/17/37/563811737.db2.gz NBRIRSCKFMXNCY-UHFFFAOYSA-N 0 1 339.385 4.834 40 0 EJABMN Cc1ccc([C@H](Cc2ccsc2)NCc2ccc(F)c(F)c2)nc1 ZINC000019215470 563854797 /nfs/dbraw/zinc/85/47/97/563854797.db2.gz ALNRCXVLPUNXRI-IBGZPJMESA-N 0 1 344.430 4.803 40 0 EJABMN CCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1C(C)C ZINC000072214818 563984964 /nfs/dbraw/zinc/98/49/64/563984964.db2.gz LKNDHZIXVWMKDK-KRWDZBQOSA-N 0 1 347.503 4.778 40 0 EJABMN CN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 ZINC000072215517 563985282 /nfs/dbraw/zinc/98/52/82/563985282.db2.gz LRRWUBQCVGOCJK-QGZVFWFLSA-N 0 1 345.487 4.532 40 0 EJABMN CCOC(=O)c1ccc(-c2ccc(CNCc3ccc(C)cc3)o2)cc1 ZINC000007538201 564015600 /nfs/dbraw/zinc/01/56/00/564015600.db2.gz OBFJBPORPLRVRF-UHFFFAOYSA-N 0 1 349.430 4.722 40 0 EJABMN Fc1ccc(C[N@@H+]2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1 ZINC000138165387 564067369 /nfs/dbraw/zinc/06/73/69/564067369.db2.gz IJOBYVQRNGEHJQ-UHFFFAOYSA-N 0 1 342.801 4.910 40 0 EJABMN Fc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1 ZINC000138165387 564067370 /nfs/dbraw/zinc/06/73/70/564067370.db2.gz IJOBYVQRNGEHJQ-UHFFFAOYSA-N 0 1 342.801 4.910 40 0 EJABMN COc1ccc(CNCc2cc3cc(C)c(C)cc3nc2Cl)cc1 ZINC000013535423 564074273 /nfs/dbraw/zinc/07/42/73/564074273.db2.gz UIPJVMKBWUGQDE-UHFFFAOYSA-N 0 1 340.854 4.803 40 0 EJABMN Cc1c(C)c([O-])c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1C=O ZINC000017146169 564116523 /nfs/dbraw/zinc/11/65/23/564116523.db2.gz PDIQUVDUDKEUMK-UHFFFAOYSA-O 0 1 334.439 4.541 40 0 EJABMN Cc1ccc2nc(C3CCN(C(=O)Nc4cccc(C)c4)CC3)[nH]c2c1 ZINC000035291860 213017855 /nfs/dbraw/zinc/01/78/55/213017855.db2.gz JAWVTWMAKSBRRY-UHFFFAOYSA-N 0 1 348.450 4.591 40 0 EJABMN Fc1ccc(Cc2cccc([C@@H]3CCCN3Cc3cccnc3)n2)cc1 ZINC000072357679 216164799 /nfs/dbraw/zinc/16/47/99/216164799.db2.gz ZGJIPBREWVECMP-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1ccc(Cc2cccc([C@H]3CCCN3Cc3cccnc3)n2)cc1 ZINC000072357676 216165033 /nfs/dbraw/zinc/16/50/33/216165033.db2.gz UPVLEXGNBMIXTI-HSZRJFAPSA-N 0 1 343.474 4.713 40 0 EJABMN COc1cc2nc(-c3cccc(Cl)c3)[nH]c2c(Br)c1 ZINC000216915610 241224008 /nfs/dbraw/zinc/22/40/08/241224008.db2.gz ZHIIZWDDEVOHQA-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN Cc1ccc(Cc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357663 203204161 /nfs/dbraw/zinc/20/41/61/203204161.db2.gz ZGTMWPAFCHLTNS-QHCPKHFHSA-N 0 1 343.474 4.713 40 0 EJABMN Fc1cccc(Cc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)c1 ZINC000072357669 203205585 /nfs/dbraw/zinc/20/55/85/203205585.db2.gz QSVDZCPLUKSPIP-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccn[nH]1 ZINC000118917745 221203092 /nfs/dbraw/zinc/20/30/92/221203092.db2.gz XUSSDKMAUSOQSK-UMWWKMARSA-N 0 1 340.511 4.817 40 0 EJABMN O=C(Nc1ccccc1)c1cc(Br)c2ccccc2c1O ZINC000016489722 563813309 /nfs/dbraw/zinc/81/33/09/563813309.db2.gz WQWSWYAOPRFGKS-UHFFFAOYSA-N 0 1 342.192 4.560 40 0 EJABMN Cc1[nH]n(-c2ccccc2)c(=O)c1Cc1ccc(Cl)cc1Cl ZINC000016607839 563817840 /nfs/dbraw/zinc/81/78/40/563817840.db2.gz PYEMINPFIWISLB-OAHLLOKOSA-N 0 1 333.218 4.575 40 0 EJABMN CCN1CCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 ZINC000072215493 563985289 /nfs/dbraw/zinc/98/52/89/563985289.db2.gz MLEAOHRODXZGBG-QGZVFWFLSA-N 0 1 345.487 4.532 40 0 EJABMN CCOc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1OCC ZINC000085385099 563986237 /nfs/dbraw/zinc/98/62/37/563986237.db2.gz QKLLDXJGWNOYLE-UHFFFAOYSA-N 0 1 343.814 4.590 40 0 EJABMN CCOc1ccc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1OCC ZINC000085385099 563986238 /nfs/dbraw/zinc/98/62/38/563986238.db2.gz QKLLDXJGWNOYLE-UHFFFAOYSA-N 0 1 343.814 4.590 40 0 EJABMN O=S(=O)(Nc1ccccc1Sc1ccccc1)c1ccccc1 ZINC000000562717 564012765 /nfs/dbraw/zinc/01/27/65/564012765.db2.gz OIZFQBGEUJZVCU-UHFFFAOYSA-N 0 1 341.457 4.639 40 0 EJABMN CC[C@H]1CN(CCc2ccccc2)Cc2cc3cccc(C)c3nc2O1 ZINC000013563870 564020363 /nfs/dbraw/zinc/02/03/63/564020363.db2.gz ROEZGJAWTWQICA-NRFANRHFSA-N 0 1 346.474 4.759 40 0 EJABMN FC(F)(F)c1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297159 564125856 /nfs/dbraw/zinc/12/58/56/564125856.db2.gz PHKLHQMYCWQAJK-QPJQQBGISA-N 0 1 333.235 4.565 40 0 EJABMN Fc1ccc(Cc2cccc([C@H]3CCCN3Cc3ccccn3)n2)cc1 ZINC000072357711 216164556 /nfs/dbraw/zinc/16/45/56/216164556.db2.gz RQGQKYUMPYOPLS-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN CCc1ccc(-c2nc3cc(OC)cc(Br)c3[nH]2)cc1 ZINC000216912881 241220208 /nfs/dbraw/zinc/22/02/08/241220208.db2.gz FTZORGRXWRPMIO-UHFFFAOYSA-N 0 1 331.213 4.563 40 0 EJABMN Fc1ccc(Cc2cccc([C@@H]3CCCN3Cc3ccccn3)n2)cc1 ZINC000072357712 203204568 /nfs/dbraw/zinc/20/45/68/203204568.db2.gz RQGQKYUMPYOPLS-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1ccc([C@H](Cc2ccsc2)NCc2ccc(F)cc2)nc1 ZINC000019215489 212006032 /nfs/dbraw/zinc/00/60/32/212006032.db2.gz UODDAVXCZRSZFP-IBGZPJMESA-N 0 1 326.440 4.664 40 0 EJABMN CCn1c(CNC2(c3ccc(OC)cc3)CCCC2)nc2ccccc21 ZINC000012147581 211308327 /nfs/dbraw/zinc/30/83/27/211308327.db2.gz FLOUTSTUYQEERO-UHFFFAOYSA-N 0 1 349.478 4.624 40 0 EJABMN Cc1ccc2nc(-c3ccc(SCc4ccccn4)nc3)[nH]c2c1 ZINC000004903485 210318196 /nfs/dbraw/zinc/31/81/96/210318196.db2.gz PYSQBOYQRDTTCW-UHFFFAOYSA-N 0 1 332.432 4.621 40 0 EJABMN COc1ccc(-c2nc3cc(C)cc(C)c3[nH]2)cc1Br ZINC000070462786 564063667 /nfs/dbraw/zinc/06/36/67/564063667.db2.gz WCRJKRPFXZLDCI-UHFFFAOYSA-N 0 1 331.213 4.618 40 0 EJABMN CN1CCCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCC1 ZINC000072215516 563985301 /nfs/dbraw/zinc/98/53/01/563985301.db2.gz LRRWUBQCVGOCJK-KRWDZBQOSA-N 0 1 345.487 4.532 40 0 EJABMN Clc1ccc(CSc2nc(-c3ccco3)n[nH]2)c(Cl)c1 ZINC000409269819 564011440 /nfs/dbraw/zinc/01/14/40/564011440.db2.gz FECNEEGSBHWBDE-UHFFFAOYSA-N 0 1 326.208 4.664 40 0 EJABMN CCOc1ccc2nc(Cl)c(CNCc3cccs3)cc2c1 ZINC000013534804 564022930 /nfs/dbraw/zinc/02/29/30/564022930.db2.gz YZILLIJKFLKJRH-UHFFFAOYSA-N 0 1 332.856 4.638 40 0 EJABMN Fc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1 ZINC000020765369 564033450 /nfs/dbraw/zinc/03/34/50/564033450.db2.gz KYKWRTRRACRRGS-UHFFFAOYSA-N 0 1 337.217 4.757 40 0 EJABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccc(F)cc4)cc3)[nH]c2c1 ZINC000225261537 564045559 /nfs/dbraw/zinc/04/55/59/564045559.db2.gz DGBOPRFBQWOMRN-UHFFFAOYSA-N 0 1 345.377 4.930 40 0 EJABMN CCOc1ccc2nc(Cl)c(CNCc3ccccc3)cc2c1 ZINC000057577641 564155053 /nfs/dbraw/zinc/15/50/53/564155053.db2.gz CPUVBVXAGSOOOK-UHFFFAOYSA-N 0 1 326.827 4.577 40 0 EJABMN C[C@H](NCc1cccs1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000035313702 213020997 /nfs/dbraw/zinc/02/09/97/213020997.db2.gz URSLGXXGLWPYRJ-HNNXBMFYSA-N 0 1 336.460 4.532 40 0 EJABMN Fc1cccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)c1 ZINC000216785139 241210145 /nfs/dbraw/zinc/21/01/45/241210145.db2.gz PPTQTSFBIVSOQQ-UHFFFAOYSA-N 0 1 342.801 4.910 40 0 EJABMN COc1cc2nc(-c3ccc(Br)cc3)[nH]c2c(Cl)c1 ZINC000216915456 241221875 /nfs/dbraw/zinc/22/18/75/241221875.db2.gz KKZYAQSPBHPNHQ-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN Fc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 ZINC000216914395 241223198 /nfs/dbraw/zinc/22/31/98/241223198.db2.gz DJHBXSLRJLPJMW-UHFFFAOYSA-N 0 1 325.568 4.785 40 0 EJABMN C=Cn1ncc(CN(CCc2ccccc2)Cc2cccs2)c1C ZINC000019554302 212041023 /nfs/dbraw/zinc/04/10/23/212041023.db2.gz PUIGCUVWIQBRJB-UHFFFAOYSA-N 0 1 337.492 4.598 40 0 EJABMN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2ccc(Cl)c(C)c2[nH+]1 ZINC000078401660 217048221 /nfs/dbraw/zinc/04/82/21/217048221.db2.gz JQPLLZKBUWBCDT-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CC[C@H](C)Nc1cc(N2Cc3ccccc3C[C@H]2C)nc(C(C)C)n1 ZINC000328979565 257908506 /nfs/dbraw/zinc/90/85/06/257908506.db2.gz GGDWQVXOSKPXSW-JKSUJKDBSA-N 0 1 338.499 4.762 40 0 EJABMN COc1cccc(CN[C@@H](Cc2ccsc2)c2ncccc2C)c1 ZINC000019237645 563855545 /nfs/dbraw/zinc/85/55/45/563855545.db2.gz PSTDWLGTFFAUSK-IBGZPJMESA-N 0 1 338.476 4.534 40 0 EJABMN Cc1cc2nc(Cc3ccc(Br)cc3)[nH]c2cc1Cl ZINC000073638839 563931170 /nfs/dbraw/zinc/93/11/70/563931170.db2.gz PAORVLUKXMXDRW-UHFFFAOYSA-N 0 1 335.632 4.878 40 0 EJABMN CN1CCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CCCC1 ZINC000072215608 563984364 /nfs/dbraw/zinc/98/43/64/563984364.db2.gz BXKINAIMQVLGAJ-QGZVFWFLSA-N 0 1 345.487 4.532 40 0 EJABMN CCN1CCCC[C@@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CC1 ZINC000072215398 563985184 /nfs/dbraw/zinc/98/51/84/563985184.db2.gz NKWNZQUYHVLBLQ-QGZVFWFLSA-N 0 1 345.487 4.532 40 0 EJABMN O=C1Nc2ccccc2S/C1=C\c1cc(Cl)cc(Cl)c1O ZINC000409104989 564010085 /nfs/dbraw/zinc/01/00/85/564010085.db2.gz LTDKDSIUCJSLFO-MLPAPPSSSA-N 0 1 338.215 4.784 40 0 EJABMN Oc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1Cl ZINC000409231822 564011282 /nfs/dbraw/zinc/01/12/82/564011282.db2.gz MPULAPGEKMAKBS-UHFFFAOYSA-N 0 1 345.895 4.676 40 0 EJABMN CCc1ccc(CN(Cc2ccc(OC)cc2)Cc2cccnc2)cc1 ZINC000013569085 564020128 /nfs/dbraw/zinc/02/01/28/564020128.db2.gz VJCBTUTVDPCIKV-UHFFFAOYSA-N 0 1 346.474 4.855 40 0 EJABMN COc1ccccc1-c1n[nH]c(SCc2cccc3ccccc32)n1 ZINC000010475491 564127853 /nfs/dbraw/zinc/12/78/53/564127853.db2.gz WOGAMXLERUUKLU-UHFFFAOYSA-N 0 1 347.443 4.926 40 0 EJABMN O=C([O-])c1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)cc1 ZINC000040175524 213279586 /nfs/dbraw/zinc/27/95/86/213279586.db2.gz ICTOGRLJUFHTBE-UHFFFAOYSA-N 0 1 332.281 4.695 40 0 EJABMN Cc1cc([C@@H]2CCCCCN2Cc2ccc(OC(C)C)cc2)on1 ZINC000019120276 212000928 /nfs/dbraw/zinc/00/09/28/212000928.db2.gz LXHREPMXNYPQRV-IBGZPJMESA-N 0 1 328.456 4.888 40 0 EJABMN Cc1ccc([C@@H](Cc2ccsc2)NCc2ccc(F)c(F)c2)nc1 ZINC000019215468 212006133 /nfs/dbraw/zinc/00/61/33/212006133.db2.gz ALNRCXVLPUNXRI-LJQANCHMSA-N 0 1 344.430 4.803 40 0 EJABMN Cc1ccc([C@@H](Cc2ccsc2)NCc2ccc(F)cc2)nc1 ZINC000019215487 212005962 /nfs/dbraw/zinc/00/59/62/212005962.db2.gz UODDAVXCZRSZFP-LJQANCHMSA-N 0 1 326.440 4.664 40 0 EJABMN CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000008300091 560108118 /nfs/dbraw/zinc/10/81/18/560108118.db2.gz QSUFNGZTOSFOJE-TXPKVOOTSA-N 0 1 344.499 4.653 40 0 biogenic,in-vitro EJABMN CC1=NN(c2ccccc2)C(=O)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000016607748 563817744 /nfs/dbraw/zinc/81/77/44/563817744.db2.gz LUTURLOKPRAOAC-OAQYLSRUSA-N 0 1 340.426 4.857 40 0 EJABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1)c1ccccc1 ZINC000016607748 563817745 /nfs/dbraw/zinc/81/77/45/563817745.db2.gz LUTURLOKPRAOAC-OAQYLSRUSA-N 0 1 340.426 4.857 40 0 EJABMN CN[C@@H]1C(c2ccc(C)cc2)=NN(c2ccccc2)[C@H]1c1ccccc1 ZINC000031638250 563912882 /nfs/dbraw/zinc/91/28/82/563912882.db2.gz HDSOFYVWMRYEQH-PKTZIBPZSA-N 0 1 341.458 4.549 40 0 EJABMN CCOc1ccc(-c2n[nH]c(-c3cccc(Cl)c3)n2)cc1OCC ZINC000085385089 563986244 /nfs/dbraw/zinc/98/62/44/563986244.db2.gz PYKJAEKYWASUJI-UHFFFAOYSA-N 0 1 343.814 4.590 40 0 EJABMN CCOc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1OCC ZINC000085385089 563986245 /nfs/dbraw/zinc/98/62/45/563986245.db2.gz PYKJAEKYWASUJI-UHFFFAOYSA-N 0 1 343.814 4.590 40 0 EJABMN COC(=O)c1ccc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)cc1 ZINC000007538804 564015627 /nfs/dbraw/zinc/01/56/27/564015627.db2.gz OPDHHCWBHYXYCA-HNNXBMFYSA-N 0 1 335.403 4.584 40 0 EJABMN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000257308548 564055194 /nfs/dbraw/zinc/05/51/94/564055194.db2.gz TXDXZXOMLPNOBB-UHFFFAOYSA-N 0 1 343.426 4.610 40 0 EJABMN Cc1nc2cccc(-c3cc(-c4cc(Cl)ccc4O)n[nH]3)c2o1 ZINC000004576399 210224388 /nfs/dbraw/zinc/22/43/88/210224388.db2.gz NNQHYFMBHDKSQV-UHFFFAOYSA-N 0 1 325.755 4.552 40 0 EJABMN COc1cc2nc(-c3ccc(Cl)cc3)[nH]c2c(Br)c1 ZINC000216915566 241224090 /nfs/dbraw/zinc/22/40/90/241224090.db2.gz FNWAMICBYHWAIE-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN COc1ccc2nc(SCc3ncc(C)c(Cl)c3C)[nH]c2c1 ZINC000022056162 212274088 /nfs/dbraw/zinc/27/40/88/212274088.db2.gz UPVARCHBWKDWRW-UHFFFAOYSA-N 0 1 333.844 4.529 40 0 in-vitro EJABMN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2cc(Cl)cc(C)c2[nH+]1 ZINC000078401668 217048191 /nfs/dbraw/zinc/04/81/91/217048191.db2.gz NYNTWJUEQHDUNX-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CC[C@@H]1CCCCN1CC(=O)Nc1ccccc1Oc1ccccc1 ZINC000000036361 563212116 /nfs/dbraw/zinc/21/21/16/563212116.db2.gz ZJHLPDLPHAUBCH-QGZVFWFLSA-N 0 1 338.451 4.682 40 0 EJABMN COc1cccc(CN[C@H](Cc2ccsc2)c2ncccc2C)c1 ZINC000019237646 563855443 /nfs/dbraw/zinc/85/54/43/563855443.db2.gz PSTDWLGTFFAUSK-LJQANCHMSA-N 0 1 338.476 4.534 40 0 EJABMN C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccn[nH]1 ZINC000118917746 563992495 /nfs/dbraw/zinc/99/24/95/563992495.db2.gz XUSSDKMAUSOQSK-GIPCDWCDSA-N 0 1 340.511 4.817 40 0 EJABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000223435021 564040009 /nfs/dbraw/zinc/04/00/09/564040009.db2.gz ULGFWIFIGSEQJA-UHFFFAOYSA-N 0 1 348.276 4.516 40 0 EJABMN CC[C@H](C)Nc1cc(N2Cc3ccccc3C[C@@H]2C)nc(C(C)C)n1 ZINC000328979563 564071185 /nfs/dbraw/zinc/07/11/85/564071185.db2.gz GGDWQVXOSKPXSW-HOTGVXAUSA-N 0 1 338.499 4.762 40 0 EJABMN Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]c2c1 ZINC000005357612 564125663 /nfs/dbraw/zinc/12/56/63/564125663.db2.gz KNWUIZQGRKWDBK-UHFFFAOYSA-N 0 1 345.855 4.564 40 0 EJABMN O=C(CNCc1cccs1)Nc1ccc(C2CCCCC2)cc1 ZINC000004647610 210236856 /nfs/dbraw/zinc/23/68/56/210236856.db2.gz MMGZRDYXIKZGKE-UHFFFAOYSA-N 0 1 328.481 4.524 40 0 EJABMN c1cnc2[nH]c([C@H]3CCCO3)c(CN3CCC[C@H]4CCCC[C@@H]43)c2c1 ZINC000019345197 202005370 /nfs/dbraw/zinc/00/53/70/202005370.db2.gz KWOGBUGUEBNTRS-AYOQOUSVSA-N 0 1 339.483 4.569 40 0 EJABMN Fc1cccc(Cc2cccc([C@@H]3CCCN3Cc3ccccn3)n2)c1 ZINC000072357714 216163546 /nfs/dbraw/zinc/16/35/46/216163546.db2.gz GOFVYUKYNZEFJY-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2c(Cl)ccc(C)c2[nH+]1 ZINC000078401680 217048257 /nfs/dbraw/zinc/04/82/57/217048257.db2.gz VZNOAXWVVSCGIS-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN COc1ccc(-n2[nH]c(CSc3ccc(Cl)cc3)cc2=O)cc1 ZINC000009939651 211134926 /nfs/dbraw/zinc/13/49/26/211134926.db2.gz UAIVSBYLKFENSO-UHFFFAOYSA-N 0 1 346.839 4.532 40 0 EJABMN Cc1sc(-c2cc3ccc(O)cc3oc2=O)nc1-c1ccccc1 ZINC000004996465 210353771 /nfs/dbraw/zinc/35/37/71/210353771.db2.gz VUPIWDVJBIMJRH-UHFFFAOYSA-N 0 1 335.384 4.598 40 0 EJABMN CCCCN(CCCC)CC(=O)c1ccc(Br)cc1 ZINC000001598630 563395741 /nfs/dbraw/zinc/39/57/41/563395741.db2.gz AFZZPOJYXXVIIF-UHFFFAOYSA-N 0 1 326.278 4.534 40 0 EJABMN Oc1ccc(-c2nc(-c3cccnc3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000001649547 563399247 /nfs/dbraw/zinc/39/92/47/563399247.db2.gz BXBBQCDMNMVTBC-UHFFFAOYSA-N 0 1 331.350 4.650 40 0 EJABMN O=C(Nc1ccc2nc(-c3ccccc3)[nH]c2c1)c1ccccc1F ZINC000006694703 563578230 /nfs/dbraw/zinc/57/82/30/563578230.db2.gz UWZFONWNTVGERC-UHFFFAOYSA-N 0 1 331.350 4.621 40 0 EJABMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1 ZINC000408700630 563584573 /nfs/dbraw/zinc/58/45/73/563584573.db2.gz JDIWEAIDXMXWFJ-UHFFFAOYSA-N 0 1 347.480 4.743 40 0 EJABMN Cc1ccc(Cn2c3ccccc3nc2[C@H](C)N2CCCCC2)cc1 ZINC000007343624 563600005 /nfs/dbraw/zinc/60/00/05/563600005.db2.gz ZYXOUXHVJHAXIM-SFHVURJKSA-N 0 1 333.479 4.940 40 0 EJABMN CCOc1cccc(CNCc2ccccc2)c1OCc1ccccc1 ZINC000007539369 563605610 /nfs/dbraw/zinc/60/56/10/563605610.db2.gz ALWROFLDIMJRSR-UHFFFAOYSA-N 0 1 347.458 4.954 40 0 EJABMN CC(C)[NH+](CC[C@@H](c1ccccc1)c1cc(C=O)ccc1[O-])C(C)C ZINC000087493272 563643760 /nfs/dbraw/zinc/64/37/60/563643760.db2.gz DHTHWYZNJZNTIT-FQEVSTJZSA-N 0 1 339.479 4.846 40 0 EJABMN CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(C=O)ccc1[O-])C(C)C ZINC000087493273 563643781 /nfs/dbraw/zinc/64/37/81/563643781.db2.gz DHTHWYZNJZNTIT-HXUWFJFHSA-N 0 1 339.479 4.846 40 0 EJABMN CC(C)(Cc1ccccc1)N1CCO[C@@H](c2cccc(Cl)c2)C1 ZINC000014982447 563770450 /nfs/dbraw/zinc/77/04/50/563770450.db2.gz WVZRWNPPXYLQBI-LJQANCHMSA-N 0 1 329.871 4.735 40 0 EJABMN CCCN(C(=O)OC(C)(C)C)c1ncccc1[C@@H]1CCCCN1CC ZINC000072214754 563984903 /nfs/dbraw/zinc/98/49/03/563984903.db2.gz SMSLOWVPRXZMIS-KRWDZBQOSA-N 0 1 347.503 4.780 40 0 EJABMN CCN1CCCC[C@H]1c1cccnc1N(C(=O)OC(C)(C)C)C1CC1 ZINC000072215399 563985232 /nfs/dbraw/zinc/98/52/32/563985232.db2.gz NKWNZQUYHVLBLQ-KRWDZBQOSA-N 0 1 345.487 4.532 40 0 EJABMN CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C ZINC000072215256 563985248 /nfs/dbraw/zinc/98/52/48/563985248.db2.gz AYUZVIXLECWNNY-DOTOQJQBSA-N 0 1 347.503 4.778 40 0 EJABMN CCOc1cc(-c2n[nH]c(-c3ccc(C(C)(C)C)cc3)n2)ccc1O ZINC000085384704 563986262 /nfs/dbraw/zinc/98/62/62/563986262.db2.gz DYDWKAAUDMOPCP-UHFFFAOYSA-N 0 1 337.423 4.541 40 0 EJABMN CCOc1cc(-c2nnc(-c3ccc(C(C)(C)C)cc3)[nH]2)ccc1O ZINC000085384704 563986263 /nfs/dbraw/zinc/98/62/63/563986263.db2.gz DYDWKAAUDMOPCP-UHFFFAOYSA-N 0 1 337.423 4.541 40 0 EJABMN CSc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000223435104 564039994 /nfs/dbraw/zinc/03/99/94/564039994.db2.gz CFKLVSSNCSMDQU-UHFFFAOYSA-N 0 1 348.276 4.516 40 0 EJABMN CC(C)Nc1cc(N2Cc3ccccc3CC2(C)C)nc(C(C)C)n1 ZINC000328965262 564071007 /nfs/dbraw/zinc/07/10/07/564071007.db2.gz CCBGOCHOKOSSQL-UHFFFAOYSA-N 0 1 338.499 4.762 40 0 EJABMN c1cnc2[nH]c([C@@H]3CCCO3)c(CN3CCC[C@@H]4CCCC[C@H]43)c2c1 ZINC000019345167 564127947 /nfs/dbraw/zinc/12/79/47/564127947.db2.gz KWOGBUGUEBNTRS-IPELMVKDSA-N 0 1 339.483 4.569 40 0 EJABMN CC1(C)c2ccccc2-c2nc3ccccc3cc2[C@H]1N1CCOCC1 ZINC000031623531 202207505 /nfs/dbraw/zinc/20/75/05/202207505.db2.gz OBPAOOYHSBQACT-JOCHJYFZSA-N 0 1 344.458 4.566 40 0 EJABMN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1 ZINC000072414234 216205228 /nfs/dbraw/zinc/20/52/28/216205228.db2.gz GAZVMOLRAPYPMX-CQSZACIVSA-N 0 1 340.448 4.549 40 0 EJABMN Cc1c(N)cccc1-c1nc2cc(Cl)cc(Br)c2[nH]1 ZINC000216919608 241223622 /nfs/dbraw/zinc/22/36/22/241223622.db2.gz SLFSJMHNRURILD-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN CC(C)CCNC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225268590 241817148 /nfs/dbraw/zinc/81/71/48/241817148.db2.gz YVOHKLPFFJABPC-UHFFFAOYSA-N 0 1 341.842 4.659 40 0 EJABMN Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1 ZINC000008833465 211009139 /nfs/dbraw/zinc/00/91/39/211009139.db2.gz KCALIQOEAOMMLX-UHFFFAOYSA-N 0 1 327.387 4.791 40 0 EJABMN CCOc1ccc(Br)cc1CN[C@@H](C)c1ccccc1 ZINC000008324592 210934558 /nfs/dbraw/zinc/93/45/58/210934558.db2.gz PNPBCVGLPMFKTA-ZDUSSCGKSA-N 0 1 334.257 4.699 40 0 EJABMN CC(C)CN1C(=O)/C(=C\c2ccc(O)c(Cl)c2)c2ccccc21 ZINC000409113269 257878527 /nfs/dbraw/zinc/87/85/27/257878527.db2.gz FDDUAXONHRLIBJ-DHDCSXOGSA-N 0 1 327.811 4.589 40 0 EJABMN CCOc1c(Cl)cc(CNCc2ccccc2Cl)cc1OC ZINC000008253396 563624652 /nfs/dbraw/zinc/62/46/52/563624652.db2.gz DTLCAECNUFNLOR-UHFFFAOYSA-N 0 1 340.250 4.691 40 0 EJABMN CC[C@H]1CCCCN1CC(=O)Nc1ccccc1Oc1ccccc1 ZINC000000036360 563212064 /nfs/dbraw/zinc/21/20/64/563212064.db2.gz ZJHLPDLPHAUBCH-KRWDZBQOSA-N 0 1 338.451 4.682 40 0 EJABMN CC(C)c1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2[nH]1 ZINC000013139516 563690927 /nfs/dbraw/zinc/69/09/27/563690927.db2.gz QJUCHTYUZIBBCA-UHFFFAOYSA-N 0 1 337.467 4.841 40 0 EJABMN CCSc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000044838912 563926782 /nfs/dbraw/zinc/92/67/82/563926782.db2.gz IQTWMGWTOTYOTB-UHFFFAOYSA-N 0 1 343.473 4.753 40 0 EJABMN O=C(CC(C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 ZINC000104939294 563983701 /nfs/dbraw/zinc/98/37/01/563983701.db2.gz NMLIJDSVLDFESZ-UHFFFAOYSA-N 0 1 342.394 4.641 40 0 EJABMN CC[C@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCN1CC ZINC000072215214 563985121 /nfs/dbraw/zinc/98/51/21/563985121.db2.gz QMLMGOLARUOWJV-DOTOQJQBSA-N 0 1 347.503 4.778 40 0 EJABMN Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1 ZINC000006533859 564006589 /nfs/dbraw/zinc/00/65/89/564006589.db2.gz SPISIFIMZSHMPS-UHFFFAOYSA-N 0 1 344.871 4.812 40 0 EJABMN Cc1ccccc1CSc1nc2ccc(Br)cc2[nH]1 ZINC000020765203 564033466 /nfs/dbraw/zinc/03/34/66/564033466.db2.gz OJCDFFSWYLSDJV-UHFFFAOYSA-N 0 1 333.254 4.926 40 0 EJABMN Cc1ccc2nc(-c3ccc(C(=O)Nc4ccccc4)cc3)[nH]c2c1 ZINC000225260875 564045586 /nfs/dbraw/zinc/04/55/86/564045586.db2.gz UDBANBNOKLNFIU-UHFFFAOYSA-N 0 1 327.387 4.791 40 0 EJABMN c1cnc2[nH]c([C@H]3CCCO3)c(CN3CCC[C@@H]4CCCC[C@H]43)c2c1 ZINC000019345191 564127958 /nfs/dbraw/zinc/12/79/58/564127958.db2.gz KWOGBUGUEBNTRS-KFKAGJAMSA-N 0 1 339.483 4.569 40 0 EJABMN COc1ccc(CN[C@H](Cc2cccs2)c2nc(C)cs2)cc1 ZINC000019240086 202001075 /nfs/dbraw/zinc/00/10/75/202001075.db2.gz KXTFFCYTZAVEDK-QGZVFWFLSA-N 0 1 344.505 4.595 40 0 EJABMN CCCC[C@@H](CC)CN1C(=O)c2n[nH]c(C)c2[C@@H]1c1ccccc1F ZINC000036617828 213103671 /nfs/dbraw/zinc/10/36/71/213103671.db2.gz HDMLENWBXXIRFQ-KUHUBIRLSA-N 0 1 343.446 4.619 40 0 EJABMN Fc1ccccc1Cc1cccc([C@H]2CCCN2Cc2ccccn2)n1 ZINC000072357710 216164720 /nfs/dbraw/zinc/16/47/20/216164720.db2.gz PNMQPANAEKTVKD-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN Cc1ccc(Cc2cccc([C@@H]3CCCN3Cc3cccnc3)n2)cc1 ZINC000072357675 216164912 /nfs/dbraw/zinc/16/49/12/216164912.db2.gz UPVLEXGNBMIXTI-QHCPKHFHSA-N 0 1 343.474 4.713 40 0 EJABMN CC[C@H](C)c1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1 ZINC000072414235 216204989 /nfs/dbraw/zinc/20/49/89/216204989.db2.gz GAZVMOLRAPYPMX-AWEZNQCLSA-N 0 1 340.448 4.549 40 0 EJABMN Nc1ccc2nc(-c3cccc4c(Br)cccc34)[nH]c2c1 ZINC000022124693 212278096 /nfs/dbraw/zinc/27/80/96/212278096.db2.gz PGQLNXZZERWFMH-UHFFFAOYSA-N 0 1 338.208 4.728 40 0 EJABMN COC(=O)c1cc2[nH]c(-c3ccc(C(C)(C)C)cc3)nc2c(Cl)c1 ZINC000216922858 241222564 /nfs/dbraw/zinc/22/25/64/241222564.db2.gz CYEKTVHJKLASED-UHFFFAOYSA-N 0 1 342.826 4.967 40 0 EJABMN Cc1cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)ccc1N ZINC000216917283 241223802 /nfs/dbraw/zinc/22/38/02/241223802.db2.gz FUCYTZNDRSZILB-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN Cc1cc2nc(-c3cc(N)ccc3Cl)[nH]c2c(Br)c1 ZINC000216918406 241224137 /nfs/dbraw/zinc/22/41/37/241224137.db2.gz XHDIPMUYMVGXIO-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN CCC[C@@H](C)NC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225268646 241816988 /nfs/dbraw/zinc/81/69/88/241816988.db2.gz PIPIBSDTIVTCFX-GFCCVEGCSA-N 0 1 341.842 4.802 40 0 EJABMN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cc(Cl)cc(C)c2[nH+]1 ZINC000078401671 217048023 /nfs/dbraw/zinc/04/80/23/217048023.db2.gz TWHXNBWZDZFZIX-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2c(Cl)ccc(C)c2[nH+]1 ZINC000078401684 217048287 /nfs/dbraw/zinc/04/82/87/217048287.db2.gz AOIHTJRYYKJBCG-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN CCCSc1ncc(CNC2(c3ccccc3F)CCCC2)cn1 ZINC000012344490 211351956 /nfs/dbraw/zinc/35/19/56/211351956.db2.gz QKEDQXOKJOYODN-UHFFFAOYSA-N 0 1 345.487 4.677 40 0 EJABMN COc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 ZINC000216917100 537069207 /nfs/dbraw/zinc/06/92/07/537069207.db2.gz SUGADCMSQXAMOF-UHFFFAOYSA-N 0 1 337.604 4.654 40 0 EJABMN CCOc1c(Cl)cc(Cl)cc1CNCc1ccc(F)cc1 ZINC000008253434 563624659 /nfs/dbraw/zinc/62/46/59/563624659.db2.gz MFNFYFXHHFJJBT-UHFFFAOYSA-N 0 1 328.214 4.821 40 0 EJABMN CCOC(=O)c1c(C)oc2c1c(Br)c(O)c1ccccc21 ZINC000000564656 563347574 /nfs/dbraw/zinc/34/75/74/563347574.db2.gz ZGEKAEAMGOPPNL-UHFFFAOYSA-N 0 1 349.180 4.539 40 0 EJABMN Cc1ccc2nc(SC(=O)c3ccc(Br)cc3)[nH]c2c1 ZINC000408620551 563501125 /nfs/dbraw/zinc/50/11/25/563501125.db2.gz JZKLIKRULWNCLO-UHFFFAOYSA-N 0 1 347.237 4.566 40 0 EJABMN COc1ccc2nc(-c3ccc(NC(=O)C4CCCCC4)cc3)[nH]c2c1 ZINC000005880380 563552832 /nfs/dbraw/zinc/55/28/32/563552832.db2.gz WZSRZDCGXBMCFO-UHFFFAOYSA-N 0 1 349.434 4.757 40 0 EJABMN CCOc1cc(CNCc2ccccc2Cl)cc(Cl)c1OC ZINC000008253688 563624709 /nfs/dbraw/zinc/62/47/09/563624709.db2.gz WGBPVADIFUNPEM-UHFFFAOYSA-N 0 1 340.250 4.691 40 0 EJABMN CCCC[C@@H](CC)CN1C(=O)c2n[nH]c(C)c2[C@H]1c1ccccc1F ZINC000036617826 563783201 /nfs/dbraw/zinc/78/32/01/563783201.db2.gz HDMLENWBXXIRFQ-AUUYWEPGSA-N 0 1 343.446 4.619 40 0 EJABMN CN[C@H]1C(c2ccc(C)cc2)=NN(c2ccccc2)[C@H]1c1ccccc1 ZINC000031638246 563912891 /nfs/dbraw/zinc/91/28/91/563912891.db2.gz HDSOFYVWMRYEQH-GOTSBHOMSA-N 0 1 341.458 4.549 40 0 EJABMN Cc1cc2nc(-c3cc(Br)ccc3N)[nH]c2cc1Cl ZINC000073634816 563921279 /nfs/dbraw/zinc/92/12/79/563921279.db2.gz AMSGQBPWOLRFPX-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN CCOc1ccc(-c2n[nH]c(-c3ccccc3Cl)n2)cc1OCC ZINC000085385140 563986225 /nfs/dbraw/zinc/98/62/25/563986225.db2.gz DTJYAOBOQXGAOT-UHFFFAOYSA-N 0 1 343.814 4.590 40 0 EJABMN Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)N1CCCCC1 ZINC000014163201 564021553 /nfs/dbraw/zinc/02/15/53/564021553.db2.gz WPGVZYFVIIEJQI-OAQYLSRUSA-N 0 1 332.447 4.886 40 0 EJABMN c1cnc2[nH]c([C@H]3CCCO3)c(CN3CCC[C@H]4CCCC[C@H]43)c2c1 ZINC000019345195 564023531 /nfs/dbraw/zinc/02/35/31/564023531.db2.gz KWOGBUGUEBNTRS-ATZDWAIDSA-N 0 1 339.483 4.569 40 0 EJABMN CC(C)Nc1cc(N2Cc3ccccc3C(C)(C)C2)nc(C(C)C)n1 ZINC000328957300 564070923 /nfs/dbraw/zinc/07/09/23/564070923.db2.gz AJXWZUNLGGARPM-UHFFFAOYSA-N 0 1 338.499 4.718 40 0 EJABMN CC[C@@H](C)Nc1cc(N2Cc3ccccc3C[C@@H]2C)nc(C(C)C)n1 ZINC000328979562 564071180 /nfs/dbraw/zinc/07/11/80/564071180.db2.gz GGDWQVXOSKPXSW-CVEARBPZSA-N 0 1 338.499 4.762 40 0 EJABMN CC(C)c1nc(NC2CC2)cc(N2Cc3ccccc3CC2(C)C)n1 ZINC000329063794 564072057 /nfs/dbraw/zinc/07/20/57/564072057.db2.gz XFDQDDBAODAMFW-UHFFFAOYSA-N 0 1 336.483 4.516 40 0 EJABMN COc1ccc(CNCc2cc3c(C)cc(C)cc3nc2Cl)cc1 ZINC000013535366 564074278 /nfs/dbraw/zinc/07/42/78/564074278.db2.gz MTTVCSBVOSWCKV-UHFFFAOYSA-N 0 1 340.854 4.803 40 0 EJABMN O=Cc1cc(Cc2cccc3ccccc32)cc(Br)c1O ZINC000000570150 564116776 /nfs/dbraw/zinc/11/67/76/564116776.db2.gz KGVJLOJXJAGEIR-UHFFFAOYSA-N 0 1 341.204 4.711 40 0 EJABMN c1cnc2[nH]c([C@@H]3CCCO3)c(CN3CCC[C@H]4CCCC[C@@H]43)c2c1 ZINC000019345173 202006407 /nfs/dbraw/zinc/00/64/07/202006407.db2.gz KWOGBUGUEBNTRS-MNEFBYGVSA-N 0 1 339.483 4.569 40 0 EJABMN Fc1ccccc1Cc1cccc([C@@H]2CCCN2Cc2cccnc2)n1 ZINC000072357677 216164837 /nfs/dbraw/zinc/16/48/37/216164837.db2.gz ZGFRJZOABJARIB-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1ccc(Cc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357667 216163487 /nfs/dbraw/zinc/16/34/87/216163487.db2.gz IKUXFRYUDGFTKI-QFIPXVFZSA-N 0 1 347.437 4.544 40 0 EJABMN Fc1cccc(Cc2cccc([C@H]3CCCN3Cc3ccncc3)n2)c1 ZINC000072357670 216163577 /nfs/dbraw/zinc/16/35/77/216163577.db2.gz QSVDZCPLUKSPIP-JOCHJYFZSA-N 0 1 347.437 4.544 40 0 EJABMN CCOC(=O)c1cc2[nH]c(-c3ccccc3Cl)nc2c(Cl)c1 ZINC000216921424 241223706 /nfs/dbraw/zinc/22/37/06/241223706.db2.gz UHCBVEHWLVJHBQ-UHFFFAOYSA-N 0 1 335.190 4.713 40 0 EJABMN CN(C)Cc1ccccc1C(=O)C(c1ccccc1)c1ccccc1 ZINC000001677215 563402438 /nfs/dbraw/zinc/40/24/38/563402438.db2.gz GPMLXMNBPTVPMR-UHFFFAOYSA-N 0 1 329.443 4.763 40 0 EJABMN COc1cccc(CNCc2ccccc2)c1OCc1ccccc1 ZINC000008495528 563631132 /nfs/dbraw/zinc/63/11/32/563631132.db2.gz FTKXFFSISLDQRE-UHFFFAOYSA-N 0 1 333.431 4.564 40 0 EJABMN c1ccc2c(c1)nc(CN1CCCC1)n2Cc1ccc2ccccc2c1 ZINC000027789156 563899514 /nfs/dbraw/zinc/89/95/14/563899514.db2.gz WBQUFIHPABPVJH-UHFFFAOYSA-N 0 1 341.458 4.834 40 0 EJABMN CC[C@@H](C)N(C(=O)OC(C)(C)C)c1ncccc1[C@H]1CCCCN1C ZINC000072215255 563985251 /nfs/dbraw/zinc/98/52/51/563985251.db2.gz AYUZVIXLECWNNY-NVXWUHKLSA-N 0 1 347.503 4.778 40 0 EJABMN c1ccc(Cc2n[nH]c(SCc3cccc4ccccc43)n2)cc1 ZINC000409384697 564011949 /nfs/dbraw/zinc/01/19/49/564011949.db2.gz CTDXEXHWQTUQIB-UHFFFAOYSA-N 0 1 331.444 4.841 40 0 EJABMN CCOC(=O)c1ccc(-c2ccc(CN[C@@H](C)c3ccccc3)o2)cc1 ZINC000007519748 564015567 /nfs/dbraw/zinc/01/55/67/564015567.db2.gz LURVNKLWPQGTRF-INIZCTEOSA-N 0 1 349.430 4.974 40 0 EJABMN CCn1cc(CN(CCc2ccccc2)Cc2cccs2)c(C)n1 ZINC000013997255 564020876 /nfs/dbraw/zinc/02/08/76/564020876.db2.gz NAOZJODITHVIHF-UHFFFAOYSA-N 0 1 339.508 4.518 40 0 EJABMN Cc1ccc2nc(-c3ccc(C(=O)NC4CCCCC4)cc3)[nH]c2c1 ZINC000225260235 564045543 /nfs/dbraw/zinc/04/55/43/564045543.db2.gz RSKJTTVDEKETNC-UHFFFAOYSA-N 0 1 333.435 4.601 40 0 EJABMN Cc1cc(C)c2c(n[nH]c2N[C@@H](C)Cc2cccc(C(F)(F)F)c2)n1 ZINC000257287531 564054804 /nfs/dbraw/zinc/05/48/04/564054804.db2.gz PQJIEKRCJXPKNO-LBPRGKRZSA-N 0 1 348.372 4.637 40 0 EJABMN Cc1cc(C)c2c(n[nH]c2N[C@H](C)Cc2cccc(C(F)(F)F)c2)n1 ZINC000257287530 564054836 /nfs/dbraw/zinc/05/48/36/564054836.db2.gz PQJIEKRCJXPKNO-GFCCVEGCSA-N 0 1 348.372 4.637 40 0 EJABMN CCc1c(=O)c2cc(OCc3ccccc3)ccc2[nH]c1C(F)F ZINC000685938075 564133332 /nfs/dbraw/zinc/13/33/32/564133332.db2.gz JBPRKPAHEGQTFG-UHFFFAOYSA-N 0 1 329.346 4.607 40 0 EJABMN CCCC[C@H](CC)CN1C(=O)c2n[nH]c(C)c2[C@H]1c1ccccc1F ZINC000036617827 213103783 /nfs/dbraw/zinc/10/37/83/213103783.db2.gz HDMLENWBXXIRFQ-IFXJQAMLSA-N 0 1 343.446 4.619 40 0 EJABMN Cc1ccc(Cc2cccc([C@H]3CCCN3Cc3ccncc3)n2)cc1 ZINC000072357664 216163710 /nfs/dbraw/zinc/16/37/10/216163710.db2.gz ZGTMWPAFCHLTNS-HSZRJFAPSA-N 0 1 343.474 4.713 40 0 EJABMN Clc1ccc2[nH]c(CCCc3nc4ccc(Cl)cc4[nH]3)nc2c1 ZINC000197072020 241035767 /nfs/dbraw/zinc/03/57/67/241035767.db2.gz WZDXIXZIRZXQKK-UHFFFAOYSA-N 0 1 345.233 4.921 40 0 EJABMN Cc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1N ZINC000216919642 241223526 /nfs/dbraw/zinc/22/35/26/241223526.db2.gz IVXXADGSBWTQOW-UHFFFAOYSA-N 0 1 336.620 4.536 40 0 EJABMN Brc1cc(C23CC4CC(CC(C4)C2)C3)cc2nc[nH]c21 ZINC000226305356 242096826 /nfs/dbraw/zinc/09/68/26/242096826.db2.gz TXJSGNZXKRTXGT-UHFFFAOYSA-N 0 1 331.257 4.793 40 0 EJABMN c1cnc2[nH]c([C@@H]3CCCO3)c(CN3CCC[C@@H]4CCCC[C@@H]43)c2c1 ZINC000019345169 212019667 /nfs/dbraw/zinc/01/96/67/212019667.db2.gz KWOGBUGUEBNTRS-SNRMKQJTSA-N 0 1 339.483 4.569 40 0 EJABMN Cc1cc(Nc2ccccc2C(=O)[O-])c2ccc(Cl)c(C)c2[nH+]1 ZINC000078401665 217047482 /nfs/dbraw/zinc/04/74/82/217047482.db2.gz DXGDPRPWHATINV-UHFFFAOYSA-N 0 1 326.783 4.947 40 0 EJABMN COc1ccccc1-n1c(Cc2cccc3ccccc32)n[nH]c1=S ZINC000006625305 563575168 /nfs/dbraw/zinc/57/51/68/563575168.db2.gz VVCAREDRQIXYSU-UHFFFAOYSA-N 0 1 347.443 4.682 40 0 EJABMN Cc1ccc(Cn2c3ccccc3nc2[C@@H](C)N2CCCCC2)cc1 ZINC000007343623 563600109 /nfs/dbraw/zinc/60/01/09/563600109.db2.gz ZYXOUXHVJHAXIM-GOSISDBHSA-N 0 1 333.479 4.940 40 0 EJABMN c1ccc(COc2ncccc2[C@@H]2CCCN2Cc2ccccc2)cc1 ZINC000072212069 563984442 /nfs/dbraw/zinc/98/44/42/563984442.db2.gz NTGTUBVPDQVGBS-QFIPXVFZSA-N 0 1 344.458 4.998 40 0 EJABMN Cc1ccc(C2=Nc3ccc(C)cc3C(c3ccccc3)=NN2)cc1 ZINC000006076799 564006229 /nfs/dbraw/zinc/00/62/29/564006229.db2.gz ZWIATUBHPUTPPL-UHFFFAOYSA-N 0 1 325.415 4.928 40 0 EJABMN Cc1ccc(-n2c(CNc3cccc(Cl)c3)n[nH]c2=S)cc1 ZINC000006533863 564006599 /nfs/dbraw/zinc/00/65/99/564006599.db2.gz BYLYFTZBGWQRML-UHFFFAOYSA-N 0 1 330.844 4.504 40 0 EJABMN COc1ccc(CN(Cc2ccc(C)s2)Cc2ccncc2)cc1 ZINC000013570244 564020187 /nfs/dbraw/zinc/02/01/87/564020187.db2.gz HRBSWIGUVGAOKF-UHFFFAOYSA-N 0 1 338.476 4.663 40 0 EJABMN