smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@@H]1C[C@@](NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439693916 939186378 /nfs/dbraw/zinc/18/63/78/939186378.db2.gz MGMQSURLHAGNTD-VGOFRKELSA-N -1 0 445.516 3.923 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)(C(=O)[O-])C1(C)C ZINC000439708954 939195008 /nfs/dbraw/zinc/19/50/08/939195008.db2.gz PNRKODJHSSZSBP-NTKDMRAZSA-N -1 0 436.512 3.506 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)(C(=O)[O-])C1(C)C ZINC000439714339 939198315 /nfs/dbraw/zinc/19/83/15/939198315.db2.gz YDNGEHBDUHVNSB-GAJHUEQPSA-N -1 0 429.517 3.567 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)(C(=O)[O-])C1(C)C ZINC000439715844 939199482 /nfs/dbraw/zinc/19/94/82/939199482.db2.gz QDWHHSRZTBPTTE-DNVCBOLYSA-N -1 0 426.300 3.567 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439720154 939200890 /nfs/dbraw/zinc/20/08/90/939200890.db2.gz PAJUBZGQYPBXHW-JPYJTQIMSA-N -1 0 441.553 3.843 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)NCc2cc(-c3ccc(OC)cc3)cs2)(C(=O)[O-])C1(C)C ZINC000573400338 939407334 /nfs/dbraw/zinc/40/73/34/939407334.db2.gz IRJZNIRORWMFNU-GCJKJVERSA-N -1 0 432.542 3.881 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2ccc(Oc3ccccc3OC)cc2)(C(=O)[O-])C1(C)C ZINC000573522933 939408912 /nfs/dbraw/zinc/40/89/12/939408912.db2.gz ZSGUBYZWRLOWPC-HYBUGGRVSA-N -1 0 442.512 3.945 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4C)CC3)n2)cc1 ZINC000073709614 523114478 /nfs/dbraw/zinc/11/44/78/523114478.db2.gz WMMYGFVKBSKFFA-UHFFFAOYSA-N -1 0 448.523 3.559 10 0 IHAERM Cc1ccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4cccc(C)c4)n3)C[C@@H]2C)cc1 ZINC000073709914 524966474 /nfs/dbraw/zinc/96/64/74/524966474.db2.gz AACLVMJCDDFBTM-IBGZPJMESA-N -1 0 432.524 3.939 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4)[C@H](C)C3)n2)cc1 ZINC000073710030 525736031 /nfs/dbraw/zinc/73/60/31/525736031.db2.gz OIOXYOOCRCNURQ-LJQANCHMSA-N -1 0 432.524 3.939 10 0 IHAERM O=C([O-])Cn1c(=O)c2sccc2nc1SCc1ccc(Br)cc1F ZINC000073661496 527640854 /nfs/dbraw/zinc/64/08/54/527640854.db2.gz ZXDAHHIJBJVDJQ-UHFFFAOYSA-N -1 0 429.292 3.737 10 0 IHAERM Cn1cc([C@H]2C[C@@H](C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cn1 ZINC000725241005 557133047 /nfs/dbraw/zinc/13/30/47/557133047.db2.gz RMXQDBSDCGMHSY-DLBZAZTESA-N -1 0 431.492 3.859 10 0 IHAERM Cc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000045913561 568783457 /nfs/dbraw/zinc/78/34/57/568783457.db2.gz BGOFEMATLVNQQI-UHFFFAOYSA-N -1 0 435.343 3.857 10 0 IHAERM COc1ccccc1N1CCN(c2ncc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000064978583 569077956 /nfs/dbraw/zinc/07/79/56/569077956.db2.gz VQXUKWPIMZUDKY-UHFFFAOYSA-N -1 0 446.507 3.676 10 0 IHAERM CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3cccs3)cc2C(=O)[O-])c1C ZINC000064978951 569078069 /nfs/dbraw/zinc/07/80/69/569078069.db2.gz CXTLJGTZFYGZEP-UHFFFAOYSA-N -1 0 427.530 3.606 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)(C(=O)[O-])C1(C)C ZINC000439694861 939186548 /nfs/dbraw/zinc/18/65/48/939186548.db2.gz JFBXGEFBTHSREA-JXFKEZNVSA-N -1 0 439.434 3.588 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)(C(=O)[O-])C1(C)C ZINC000439696155 939186956 /nfs/dbraw/zinc/18/69/56/939186956.db2.gz MWCAELRZDWGPAM-KKSFZXQISA-N -1 0 427.925 3.772 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)Cc2c(C)[nH]c3ccc(Br)cc32)(C(=O)[O-])C1(C)C ZINC000439698188 939188240 /nfs/dbraw/zinc/18/82/40/939188240.db2.gz RLSYDMMLABSXBL-OXQOHEQNSA-N -1 0 437.334 3.556 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@@H](C)Cc2ccc(F)c(Br)c2)(C(=O)[O-])C1(C)C ZINC000439699336 939188632 /nfs/dbraw/zinc/18/86/32/939188632.db2.gz XSQCWMZTJOYJHJ-SVBQJQNYSA-N -1 0 430.314 3.541 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cccc(-n3nccc3-c3ccccc3)c2)(C(=O)[O-])C1(C)C ZINC000439709801 939195544 /nfs/dbraw/zinc/19/55/44/939195544.db2.gz OXVPMQDLJLPJDW-PXDATVDWSA-N -1 0 433.508 3.928 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439720156 939201115 /nfs/dbraw/zinc/20/11/15/939201115.db2.gz PAJUBZGQYPBXHW-MBSDFSHPSA-N -1 0 441.553 3.843 10 0 IHAERM CCOc1cc(CNc2cc(C(=O)[O-])ccc2OC)ccc1OCC(=O)NC(C)(C)C ZINC000020879517 520732843 /nfs/dbraw/zinc/73/28/43/520732843.db2.gz QMZVACKZFXJHJV-UHFFFAOYSA-N -1 0 430.501 3.698 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(C)cc4C)CC3)n2)cc1 ZINC000073709739 525737526 /nfs/dbraw/zinc/73/75/26/525737526.db2.gz AMKUUIURKDKDJL-UHFFFAOYSA-N -1 0 432.524 3.859 10 0 IHAERM O=C([O-])COc1nc(Nc2ccc(F)c(F)c2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073702105 527619727 /nfs/dbraw/zinc/61/97/27/527619727.db2.gz FYFTZAHEJNIQAN-UHFFFAOYSA-N -1 0 426.423 3.520 10 0 IHAERM Cn1cc([C@@H]2C[C@@H](C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cn1 ZINC000725241006 557133139 /nfs/dbraw/zinc/13/31/39/557133139.db2.gz RMXQDBSDCGMHSY-IAGOWNOFSA-N -1 0 431.492 3.859 10 0 IHAERM O=C([O-])c1cn([C@@H]2CCCC[C@@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)nn1 ZINC000725268729 557367070 /nfs/dbraw/zinc/36/70/70/557367070.db2.gz FCUVKIHEEHXVRR-RBBKRZOGSA-N -1 0 432.480 3.999 10 0 IHAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(c4ccccc4F)CC3)c(C(=O)[O-])c2)cc1 ZINC000064978724 569077976 /nfs/dbraw/zinc/07/79/76/569077976.db2.gz QBAUCPNJLSXKPD-UHFFFAOYSA-N -1 0 434.471 3.806 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)(C(=O)[O-])C1(C)C ZINC000439693017 939186009 /nfs/dbraw/zinc/18/60/09/939186009.db2.gz FRGGXYAZAGFLCG-WMZHIEFXSA-N -1 0 447.963 3.768 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439692470 939186011 /nfs/dbraw/zinc/18/60/11/939186011.db2.gz IOXSSIAKSZOVIW-HTAPYJJXSA-N -1 0 427.526 3.784 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439692472 939186074 /nfs/dbraw/zinc/18/60/74/939186074.db2.gz IOXSSIAKSZOVIW-VGOFRKELSA-N -1 0 427.526 3.784 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2nnn(-c3ccc(-c4ccccc4)cc3)c2C)(C(=O)[O-])C1(C)C ZINC000439696145 939186971 /nfs/dbraw/zinc/18/69/71/939186971.db2.gz MVCCIVWJFKHUBI-CJFMBICVSA-N -1 0 448.523 3.631 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2ccc(-c3noc(CC(C)(C)C)n3)cc2)(C(=O)[O-])C1(C)C ZINC000439707622 939193808 /nfs/dbraw/zinc/19/38/08/939193808.db2.gz KRNJCQSFBKTGPQ-QMHKHESXSA-N -1 0 429.517 3.713 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@H](CC)Cc2cccc(Br)c2)(C(=O)[O-])C1(C)C ZINC000507330832 939236345 /nfs/dbraw/zinc/23/63/45/939236345.db2.gz RKDUEZCSCYXJCU-AKCHCHLHSA-N -1 0 426.351 3.792 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)(C(=O)[O-])C1(C)C ZINC000559575351 939315192 /nfs/dbraw/zinc/31/51/92/939315192.db2.gz ZDABQFKHKWZEST-BTYIYWSLSA-N -1 0 435.908 3.761 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2ccc(OCc3ccccc3)cc2)(C(=O)[O-])C1(C)C ZINC000569420515 939374892 /nfs/dbraw/zinc/37/48/92/939374892.db2.gz IYAPHIOQZXEJBD-HYBUGGRVSA-N -1 0 426.513 3.723 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)NCc2cc(-c3ccc(OC)cc3)cs2)(C(=O)[O-])C1(C)C ZINC000573400339 939407355 /nfs/dbraw/zinc/40/73/55/939407355.db2.gz IRJZNIRORWMFNU-PGRDOPGGSA-N -1 0 432.542 3.881 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)NCc2ccc(Oc3ccccc3OC)cc2)(C(=O)[O-])C1(C)C ZINC000573522936 939408917 /nfs/dbraw/zinc/40/89/17/939408917.db2.gz ZSGUBYZWRLOWPC-YKSBVNFPSA-N -1 0 442.512 3.945 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)NCc2ccc(-c3ccc(OC)cc3)cc2)(C(=O)[O-])C1(C)C ZINC000584150920 939795667 /nfs/dbraw/zinc/79/56/67/939795667.db2.gz ZFGNXSFFCVQSGP-YKSBVNFPSA-N -1 0 426.513 3.820 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3cccc(Br)c3)n2)cc1 ZINC000073706759 523113027 /nfs/dbraw/zinc/11/30/27/523113027.db2.gz KDVFAQXFEKDMER-UHFFFAOYSA-N -1 0 444.285 3.990 10 0 IHAERM O=C([O-])[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2cccc(C(F)(F)F)c2)C1 ZINC000057344395 526273672 /nfs/dbraw/zinc/27/36/72/526273672.db2.gz BNEIKYGUCXJTMD-CYBMUJFWSA-N -1 0 437.443 3.826 10 0 IHAERM COc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C5CC5)ccc4n3)CC2)c1 ZINC000033260827 556897545 /nfs/dbraw/zinc/89/75/45/556897545.db2.gz YTYSMDIIQZOYCI-UHFFFAOYSA-N -1 0 446.507 3.617 10 0 IHAERM O=C([O-])c1cn([C@H]2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)nn1 ZINC000725241142 557133690 /nfs/dbraw/zinc/13/36/90/557133690.db2.gz ZHDUHQUZONESPU-INIZCTEOSA-N -1 0 432.480 3.952 10 0 IHAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cccc(F)c3)c21 ZINC000002459247 557225500 /nfs/dbraw/zinc/22/55/00/557225500.db2.gz JWHCQZFPFOCEHK-UHFFFAOYSA-N -1 0 427.295 3.688 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439688815 939184708 /nfs/dbraw/zinc/18/47/08/939184708.db2.gz AHKLOFMMUVGHFD-ZHRRBRCNSA-N -1 0 448.541 3.524 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)(C(=O)[O-])C1(C)C ZINC000439690890 939185329 /nfs/dbraw/zinc/18/53/29/939185329.db2.gz DXIKFJOWROPIRN-KXBFYZLASA-N -1 0 426.300 3.567 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc(Br)cc(OC(C)C)c2)(C(=O)[O-])C1(C)C ZINC000439694593 939186364 /nfs/dbraw/zinc/18/63/64/939186364.db2.gz OPJYZZWDZGHRPB-HNAYVOBHSA-N -1 0 428.323 3.625 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CN(Cc2ccco2)c2cccc(Cl)c2)(C(=O)[O-])C1(C)C ZINC000439697180 939187688 /nfs/dbraw/zinc/18/76/88/939187688.db2.gz KAEKBFVFXLJCPU-XMSQKQJNSA-N -1 0 434.920 3.714 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@H](C)Cc2ccc(F)c(Br)c2)(C(=O)[O-])C1(C)C ZINC000439699335 939188771 /nfs/dbraw/zinc/18/87/71/939188771.db2.gz XSQCWMZTJOYJHJ-PRIMNGNOSA-N -1 0 430.314 3.541 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)(C(=O)[O-])C1(C)C ZINC000439704091 939191546 /nfs/dbraw/zinc/19/15/46/939191546.db2.gz RKZUZWQMYCZPAR-VFNWGFHPSA-N -1 0 431.514 3.780 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCc2nc3ccccc3n2-c2ccccc2)(C(=O)[O-])C1(C)C ZINC000439706403 939192444 /nfs/dbraw/zinc/19/24/44/939192444.db2.gz JQWMOIRTWXKFJT-NBGIEHNGSA-N -1 0 435.524 3.733 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCSc2ccccc2Br)(C(=O)[O-])C1(C)C ZINC000439709056 939194850 /nfs/dbraw/zinc/19/48/50/939194850.db2.gz NHFPSSNBURKYAV-KDOFPFPSSA-N -1 0 430.364 3.706 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)(C(=O)[O-])C1(C)C ZINC000439714564 939198429 /nfs/dbraw/zinc/19/84/29/939198429.db2.gz MBODRIQXLWMGEG-BXKMTCNYSA-N -1 0 442.560 3.760 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)(C(=O)[O-])C1(C)C ZINC000439715845 939199265 /nfs/dbraw/zinc/19/92/65/939199265.db2.gz QDWHHSRZTBPTTE-HNAYVOBHSA-N -1 0 426.300 3.567 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)NCC(C)(C)c2ccccc2Br)(C(=O)[O-])C1(C)C ZINC000562432042 939327897 /nfs/dbraw/zinc/32/78/97/939327897.db2.gz ZJIOTCDNUZOXGK-MGPUTAFESA-N -1 0 441.366 3.684 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)(C(=O)[O-])C1(C)C ZINC000573639938 939719947 /nfs/dbraw/zinc/71/99/47/939719947.db2.gz ITZLZXLWCGDGAF-YADARESESA-N -1 0 446.544 3.575 10 0 IHAERM COc1ccc([C@H](NC(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)C(=O)[O-])cc1 ZINC000579988203 939766955 /nfs/dbraw/zinc/76/69/55/939766955.db2.gz ZEMBAXSKLMIZRL-QFIPXVFZSA-N -1 0 441.915 3.944 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Nc2cccc(CSC3CCOCC3)c2)(C(=O)[O-])C1(C)C ZINC000582763294 939786618 /nfs/dbraw/zinc/78/66/18/939786618.db2.gz LUDKRGRXOSPJRZ-GCJKJVERSA-N -1 0 436.574 3.879 10 0 IHAERM CC(C)(C)OC(=O)N1CCC[C@](Cc2ccccc2I)(C(=O)[O-])C1 ZINC000035571489 518809249 /nfs/dbraw/zinc/80/92/49/518809249.db2.gz BUNBQVYKGZFTTE-GOSISDBHSA-N -1 0 445.297 3.936 10 0 IHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N[C@H](C)c3ccc(OC)c(OC)c3)n2)c1 ZINC000073708464 525708240 /nfs/dbraw/zinc/70/82/40/525708240.db2.gz MDVQBSUYPOIKCL-CQSZACIVSA-N -1 0 439.468 3.806 10 0 IHAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(Cc4ccccc4F)CC3)c(C(=O)[O-])c2)cc1 ZINC000064979047 569078044 /nfs/dbraw/zinc/07/80/44/569078044.db2.gz YBPNKWDIRHINGM-UHFFFAOYSA-N -1 0 448.498 3.802 10 0 IHAERM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000064978884 569078087 /nfs/dbraw/zinc/07/80/87/569078087.db2.gz QEFSHXHQYOLARV-UHFFFAOYSA-N -1 0 435.528 3.760 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439693912 939186489 /nfs/dbraw/zinc/18/64/89/939186489.db2.gz MGMQSURLHAGNTD-HTAPYJJXSA-N -1 0 445.516 3.923 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCCCc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439699172 939188613 /nfs/dbraw/zinc/18/86/13/939188613.db2.gz OZBGXHUMTSQNNG-UZLBHIALSA-N -1 0 426.351 3.937 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)(C(=O)[O-])C1(C)C ZINC000439707574 939193806 /nfs/dbraw/zinc/19/38/06/939193806.db2.gz KISTZIRRSZLPLA-BTYIYWSLSA-N -1 0 439.940 3.648 10 0 IHAERM COc1ccc([C@@H](NC(=O)NCCOCc2ccc(Cl)cc2)C(=O)[O-])cc1Cl ZINC000569188924 939373535 /nfs/dbraw/zinc/37/35/35/939373535.db2.gz KYFMUAZAYMDRLB-QGZVFWFLSA-N -1 0 427.284 3.644 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)NCc2ccc(Oc3ccccc3OC)cc2)(C(=O)[O-])C1(C)C ZINC000573522923 939408778 /nfs/dbraw/zinc/40/87/78/939408778.db2.gz ZSGUBYZWRLOWPC-GBXCKJPGSA-N -1 0 442.512 3.945 10 0 IHAERM C[C@@](NC(=O)NCc1ccccc1-n1cccn1)(C(=O)[O-])c1ccc(Cl)c(Cl)c1 ZINC000573760359 939720783 /nfs/dbraw/zinc/72/07/83/939720783.db2.gz QCTXGSHFEKAZRZ-FQEVSTJZSA-N -1 0 433.295 3.978 10 0 IHAERM CCOc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)c(=O)[n-]1 ZINC000022854393 521533693 /nfs/dbraw/zinc/53/36/93/521533693.db2.gz UZDYJEZUYAIXJZ-UHFFFAOYSA-N -1 0 430.917 3.951 10 0 IHAERM O=C([O-])[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2cccc(Br)c2)C1 ZINC000057344262 526323691 /nfs/dbraw/zinc/32/36/91/526323691.db2.gz JRGURTLDYYVNOJ-ZDUSSCGKSA-N -1 0 448.342 3.570 10 0 IHAERM O=C([O-])C1CCN(c2nc3ccsc3c(=O)n2Cc2cccc(Br)c2)CC1 ZINC000057344273 527565323 /nfs/dbraw/zinc/56/53/23/527565323.db2.gz IRFKYGCQBGPSMO-UHFFFAOYSA-N -1 0 448.342 3.570 10 0 IHAERM Nc1cc(Cl)c(CCN2CCN(c3nsc4ccccc43)CC2)cc1CC(=O)[O-] ZINC000044136669 557220949 /nfs/dbraw/zinc/22/09/49/557220949.db2.gz VMQKWKNTSXIWGW-UHFFFAOYSA-N -1 0 430.961 3.524 10 0 in-vitro IHAERM COc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732352 568790392 /nfs/dbraw/zinc/79/03/92/568790392.db2.gz MYFRIBZFYQEAOU-NSHDSACASA-N -1 0 439.331 3.556 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)(C(=O)[O-])C1(C)C ZINC000439690674 939184836 /nfs/dbraw/zinc/18/48/36/939184836.db2.gz BREZGTUJBMMKMU-MBSDFSHPSA-N -1 0 425.485 3.719 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439688812 939184862 /nfs/dbraw/zinc/18/48/62/939184862.db2.gz AHKLOFMMUVGHFD-AOMKIAJQSA-N -1 0 448.541 3.524 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c32)(C(=O)[O-])C1(C)C ZINC000439690774 939185341 /nfs/dbraw/zinc/18/53/41/939185341.db2.gz CCSWVHIKXIJHPR-HXOBKFHXSA-N -1 0 441.484 3.796 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCSc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439696872 939187566 /nfs/dbraw/zinc/18/75/66/939187566.db2.gz UPZSEDJTSOYXRF-KDOFPFPSSA-N -1 0 430.364 3.706 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)Cc2c(C)[nH]c3ccc(Br)cc32)(C(=O)[O-])C1(C)C ZINC000439698170 939187967 /nfs/dbraw/zinc/18/79/67/939187967.db2.gz RLSYDMMLABSXBL-JXFKEZNVSA-N -1 0 437.334 3.556 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)CSc2cc(C)c(Br)cc2C)(C(=O)[O-])C1(C)C ZINC000439698454 939188196 /nfs/dbraw/zinc/18/81/96/939188196.db2.gz WGTWRALZMACLQV-KXBFYZLASA-N -1 0 444.391 3.933 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)(C(=O)[O-])C1(C)C ZINC000439702680 939190420 /nfs/dbraw/zinc/19/04/20/939190420.db2.gz OHSUOCRTCHJFLV-DGVXXNCNSA-N -1 0 448.741 3.644 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)Cc2cccc(OCc3ccccc3C)c2)(C(=O)[O-])C1(C)C ZINC000439707036 939193174 /nfs/dbraw/zinc/19/31/74/939193174.db2.gz LVMBOLRENNLVPU-OFVILXPXSA-N -1 0 425.525 3.891 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CSc2ccc(Br)cc2C)(C(=O)[O-])C1(C)C ZINC000439710042 939195425 /nfs/dbraw/zinc/19/54/25/939195425.db2.gz SDLCEVATHPINAR-RDTXWAMCSA-N -1 0 430.364 3.624 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439720152 939201086 /nfs/dbraw/zinc/20/10/86/939201086.db2.gz PAJUBZGQYPBXHW-FDDCHVKYSA-N -1 0 441.553 3.843 10 0 IHAERM O=C([O-])[C@@H](NC(=O)NCCOCc1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000563500524 939339149 /nfs/dbraw/zinc/33/91/49/939339149.db2.gz DTTIOMMKSVWPMT-INIZCTEOSA-N -1 0 441.709 3.744 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Nc2cccc(C[S@@](=O)c3ccccc3)c2)(C(=O)[O-])C1(C)C ZINC000581169385 939776680 /nfs/dbraw/zinc/77/66/80/939776680.db2.gz JQWHEYVROMVHBN-GQTAKLGISA-N -1 0 444.553 3.774 10 0 IHAERM O=C([O-])C[C@@H]1CCN(C(=O)c2cccc(F)c2)C[C@@H]1CC1=NCCc2cc(F)ccc21 ZINC000049590578 291375995 /nfs/dbraw/zinc/37/59/95/291375995.db2.gz JLMPGLKWAHBNNU-YJBOKZPZSA-N -1 0 426.463 3.953 10 0 IHAERM CCOc1ccccc1CNc1nc2c(c(OCC(=O)[O-])n1)CN(Cc1ccccc1)CC2 ZINC000073705829 521507854 /nfs/dbraw/zinc/50/78/54/521507854.db2.gz RUXAOLRPUYWJOA-UHFFFAOYSA-N -1 0 448.523 3.509 10 0 IHAERM CCN1C(=O)N/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C1=O ZINC000033334290 521527441 /nfs/dbraw/zinc/52/74/41/521527441.db2.gz CSCJWTPLRMLOBU-YBEGLDIGSA-N -1 0 445.269 3.639 10 0 IHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4C)CC3)n2)c1 ZINC000073709619 524106757 /nfs/dbraw/zinc/10/67/57/524106757.db2.gz PMVPLMJTSZJWNR-UHFFFAOYSA-N -1 0 432.524 3.859 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4C)CC3)n2)cc1 ZINC000073709625 525736442 /nfs/dbraw/zinc/73/64/42/525736442.db2.gz QKKVNSHSLMJGTN-UHFFFAOYSA-N -1 0 432.524 3.859 10 0 IHAERM Cc1cc(C)c(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)[O-])c(C)c1 ZINC000006233030 556081298 /nfs/dbraw/zinc/08/12/98/556081298.db2.gz BOBRJWSPRZGIPO-FQEVSTJZSA-N -1 0 426.513 3.892 10 0 IHAERM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2)cc1NC(=O)N[C@H]1CCCC[C@H]1CO ZINC000242302108 557847502 /nfs/dbraw/zinc/84/75/02/557847502.db2.gz YPOMCYSBDAUSMZ-YJBOKZPZSA-N -1 0 435.521 3.608 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)(C(=O)[O-])C1(C)C ZINC000439703139 939190961 /nfs/dbraw/zinc/19/09/61/939190961.db2.gz PQXYDXLDMCNHQR-QRQCRPRQSA-N -1 0 448.516 3.836 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCc2cc(Cl)ccc2Br)(C(=O)[O-])C1(C)C ZINC000439706577 939192506 /nfs/dbraw/zinc/19/25/06/939192506.db2.gz HAYAABDOPGGNOF-KBXCAEBGSA-N -1 0 432.742 3.810 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc(NC(=O)NC(C)(C)C)ccc2Cl)(C(=O)[O-])C1(C)C ZINC000439707577 939193772 /nfs/dbraw/zinc/19/37/72/939193772.db2.gz KISTZIRRSZLPLA-YCRPNKLZSA-N -1 0 439.940 3.648 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2ccc(C)c(NC(=O)c3ccccc3F)c2)(C(=O)[O-])C1(C)C ZINC000439710246 939196015 /nfs/dbraw/zinc/19/60/15/939196015.db2.gz QIMCFKWAOXWXFR-NTKDMRAZSA-N -1 0 442.487 3.775 10 0 IHAERM CCOc1ccc(-c2nc(C)c(C(=O)N[C@]3(C(=O)[O-])C[C@H](OCC)C3(C)C)s2)cc1 ZINC000439712129 939196515 /nfs/dbraw/zinc/19/65/15/939196515.db2.gz RNQGWWNXCCSOOQ-AOMKIAJQSA-N -1 0 432.542 3.905 10 0 IHAERM O=C([O-])[C@H](NC(=O)NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000516139870 939243229 /nfs/dbraw/zinc/24/32/29/939243229.db2.gz OVAJBZRFHCTTPK-GOSISDBHSA-N -1 0 432.318 3.543 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)Nc2cccc(CSC3CCOCC3)c2)(C(=O)[O-])C1(C)C ZINC000582763295 939786832 /nfs/dbraw/zinc/78/68/32/939786832.db2.gz LUDKRGRXOSPJRZ-PGRDOPGGSA-N -1 0 436.574 3.879 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2ccc(Br)cc2Cl)(C(=O)[O-])C1(C)C ZINC000582883025 939787101 /nfs/dbraw/zinc/78/71/01/939787101.db2.gz AITFDHLGDJKOBD-CXAGYDPISA-N -1 0 433.730 3.560 10 0 IHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cc(C)ccc4C)CC3)n2)c1 ZINC000073709826 524105778 /nfs/dbraw/zinc/10/57/78/524105778.db2.gz AZPVQUWLJJJEHM-UHFFFAOYSA-N -1 0 432.524 3.859 10 0 IHAERM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)n1 ZINC000012572036 524590752 /nfs/dbraw/zinc/59/07/52/524590752.db2.gz LPJIDYJNVXEORA-UHFFFAOYSA-N -1 0 431.518 3.842 10 0 IHAERM O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCN(c2ccc(F)cc2)CC1 ZINC000021651791 526351085 /nfs/dbraw/zinc/35/10/85/526351085.db2.gz MRHLWLAOQYMKRF-UHFFFAOYSA-N -1 0 426.473 3.559 10 0 IHAERM Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000001028903 555605445 /nfs/dbraw/zinc/60/54/45/555605445.db2.gz GKDQDRPOXMZQDN-MNOVXSKESA-N -1 0 446.223 3.918 10 0 IHAERM C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013547336 556514155 /nfs/dbraw/zinc/51/41/55/556514155.db2.gz GHCZAUBVMUEKKP-KHNRXWNZSA-N -1 0 449.632 3.594 10 0 IHAERM Cc1cc(C(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)c(C)n1CCc1ccc(F)cc1 ZINC000009662549 562974941 /nfs/dbraw/zinc/97/49/41/562974941.db2.gz ZJBZRMVPGWPNRR-UHFFFAOYSA-N -1 0 447.466 3.778 10 0 IHAERM O=C([O-])[C@H]1CO[C@]2(COC3(CCC3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380644 568885797 /nfs/dbraw/zinc/88/57/97/568885797.db2.gz OPPPPINLPYEGRH-PXDATVDWSA-N -1 0 435.476 3.760 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)(C(=O)[O-])C1(C)C ZINC000439690671 939184713 /nfs/dbraw/zinc/18/47/13/939184713.db2.gz BREZGTUJBMMKMU-FDDCHVKYSA-N -1 0 425.485 3.719 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)(C(=O)[O-])C1(C)C ZINC000439690672 939184791 /nfs/dbraw/zinc/18/47/91/939184791.db2.gz BREZGTUJBMMKMU-JPYJTQIMSA-N -1 0 425.485 3.719 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CCCCOc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439689887 939184812 /nfs/dbraw/zinc/18/48/12/939184812.db2.gz DQLWZSOTIOCYMM-OXQOHEQNSA-N -1 0 442.350 3.773 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439690768 939185437 /nfs/dbraw/zinc/18/54/37/939185437.db2.gz CBZHOUDRIGCVBJ-VLIAUNLRSA-N -1 0 439.434 3.792 10 0 IHAERM CCOc1ccc(-c2nc(CC(=O)N[C@]3(C(=O)[O-])C[C@H](OCC)C3(C)C)cs2)cc1 ZINC000439701573 939189804 /nfs/dbraw/zinc/18/98/04/939189804.db2.gz KMIVLDJGDJRTOD-JTSKRJEESA-N -1 0 432.542 3.526 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2ccc(-c3noc(CC(C)(C)C)n3)cc2)(C(=O)[O-])C1(C)C ZINC000439707623 939193778 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CC(=O)c1ccc(N2CCN(c3ncc(NC(=O)c4ccccc4)cc3C(=O)[O-])CC2)cc1 ZINC000064978459 569077876 /nfs/dbraw/zinc/07/78/76/569077876.db2.gz FKLAQQVREOKHGL-UHFFFAOYSA-N -1 0 444.491 3.561 10 0 IHAERM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)[O-] ZINC000064978879 569078042 /nfs/dbraw/zinc/07/80/42/569078042.db2.gz JGASHEABXAAPFU-UHFFFAOYSA-N -1 0 435.528 3.760 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439688814 939184737 /nfs/dbraw/zinc/18/47/37/939184737.db2.gz AHKLOFMMUVGHFD-OPAMFIHVSA-N -1 0 448.541 3.524 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc(Br)cc(OC(C)C)c2)(C(=O)[O-])C1(C)C ZINC000439694592 939186636 /nfs/dbraw/zinc/18/66/36/939186636.db2.gz OPJYZZWDZGHRPB-DNVCBOLYSA-N -1 0 428.323 3.625 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CCc2c(C)nn(Cc3ccc(C)cc3)c2C)(C(=O)[O-])C1(C)C ZINC000439696297 939187069 /nfs/dbraw/zinc/18/70/69/939187069.db2.gz GPVWWQULGQPSQM-PXDATVDWSA-N -1 0 441.572 3.564 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CSc2cc(C)c(Br)cc2C)(C(=O)[O-])C1(C)C ZINC000439698452 939188052 /nfs/dbraw/zinc/18/80/52/939188052.db2.gz WGTWRALZMACLQV-DNVCBOLYSA-N -1 0 444.391 3.933 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)(C(=O)[O-])C1(C)C ZINC000559575352 939315113 /nfs/dbraw/zinc/31/51/13/939315113.db2.gz ZDABQFKHKWZEST-QVKFZJNVSA-N -1 0 435.908 3.761 10 0 IHAERM CC(C)(C)OC(=O)N1CCC(n2c(=O)c3ccccc3nc2SCCC(=O)[O-])CC1 ZINC000073660088 518802234 /nfs/dbraw/zinc/80/22/34/518802234.db2.gz TWEPSFCXSCFMIA-UHFFFAOYSA-N -1 0 433.530 3.535 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(C)cc4)[C@@H](C)C3)n2)cc1 ZINC000073709910 523114505 /nfs/dbraw/zinc/11/45/05/523114505.db2.gz JUXBVWOXZDVWLH-SFHVURJKSA-N -1 0 448.523 3.639 10 0 IHAERM C[C@@H]1Cc2ccccc2N1c1nc2c(c(OCC(=O)[O-])n1)CN(Cc1ccccc1)CC2 ZINC000073698691 525537140 /nfs/dbraw/zinc/53/71/40/525537140.db2.gz ABJYBCORKOVUMW-QGZVFWFLSA-N -1 0 430.508 3.581 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(C)cc4)[C@H](C)C3)n2)cc1 ZINC000073709920 525737130 /nfs/dbraw/zinc/73/71/30/525737130.db2.gz WPLQDRAUGLYIJN-LJQANCHMSA-N -1 0 432.524 3.939 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000073710687 525737192 /nfs/dbraw/zinc/73/71/92/525737192.db2.gz XNQXXGNZCHFSMN-UHFFFAOYSA-N -1 0 438.915 3.895 10 0 IHAERM O=C([O-])CCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12 ZINC000022051793 527578184 /nfs/dbraw/zinc/57/81/84/527578184.db2.gz ALIFRMFPRBTNNH-LQWHRVPQSA-N -1 0 441.638 3.814 10 0 IHAERM CC(=O)N(CC(=O)[O-])[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240938 557132748 /nfs/dbraw/zinc/13/27/48/557132748.db2.gz MVJPLBLCRFPIOL-GOSISDBHSA-N -1 0 436.508 3.723 10 0 IHAERM CCCOC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc12 ZINC000040914851 563111280 /nfs/dbraw/zinc/11/12/80/563111280.db2.gz KKGJFHSYGOMRAH-LJQANCHMSA-N -1 0 448.497 3.932 10 0 IHAERM O=C([O-])c1nn(CC(=O)Nc2ccccc2Sc2ccccc2)c(=O)c2ccccc21 ZINC000003245356 568743684 /nfs/dbraw/zinc/74/36/84/568743684.db2.gz CTUNUJYBVBLCAF-UHFFFAOYSA-N -1 0 431.473 3.885 10 0 IHAERM COc1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732360 568790440 /nfs/dbraw/zinc/79/04/40/568790440.db2.gz CUQATYNGLHCACX-NSHDSACASA-N -1 0 439.331 3.556 10 0 IHAERM CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])c1C ZINC000064978948 569078064 /nfs/dbraw/zinc/07/80/64/569078064.db2.gz YYJXOXRFYOOLCY-UHFFFAOYSA-N -1 0 439.491 3.683 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2sc(-c3ccc(OC)c(OC)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439688813 939184901 /nfs/dbraw/zinc/18/49/01/939184901.db2.gz AHKLOFMMUVGHFD-KSFYIVLOSA-N -1 0 448.541 3.524 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)(C(=O)[O-])C1(C)C ZINC000439695933 939187149 /nfs/dbraw/zinc/18/71/49/939187149.db2.gz QWTLYNXNVATMAF-KPZWWZAWSA-N -1 0 428.963 3.842 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCc2cc(Cl)ccc2Br)(C(=O)[O-])C1(C)C ZINC000439706578 939192531 /nfs/dbraw/zinc/19/25/31/939192531.db2.gz HAYAABDOPGGNOF-KDOFPFPSSA-N -1 0 432.742 3.810 10 0 IHAERM CCCOc1ccc(-c2nc(C(=O)N[C@]3(C(=O)[O-])C[C@H](OCC)C3(C)C)cs2)cc1 ZINC000439708082 939194428 /nfs/dbraw/zinc/19/44/28/939194428.db2.gz YPRUGPQNQLJLPI-JTSKRJEESA-N -1 0 432.542 3.987 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2cc(-c3ccc(OC)cc3)cs2)(C(=O)[O-])C1(C)C ZINC000573400340 939407346 /nfs/dbraw/zinc/40/73/46/939407346.db2.gz IRJZNIRORWMFNU-XMSQKQJNSA-N -1 0 432.542 3.881 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)Nc2cccc(C[S@](=O)c3ccccc3)c2)(C(=O)[O-])C1(C)C ZINC000581169388 939776561 /nfs/dbraw/zinc/77/65/61/939776561.db2.gz JQWHEYVROMVHBN-RTXSBVQDSA-N -1 0 444.553 3.774 10 0 IHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4)[C@H](C)C3)n2)c1 ZINC000073710026 524106229 /nfs/dbraw/zinc/10/62/29/524106229.db2.gz HRHWUCVEOZNQPJ-LJQANCHMSA-N -1 0 432.524 3.939 10 0 IHAERM COc1ccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCCC(=O)[O-])cc1OC ZINC000073660300 524256148 /nfs/dbraw/zinc/25/61/48/524256148.db2.gz FLNRTGUOQGACOL-UHFFFAOYSA-N -1 0 434.901 3.682 10 0 IHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(NCc3cccc(Br)c3)n2)c1 ZINC000073706753 525706584 /nfs/dbraw/zinc/70/65/84/525706584.db2.gz FPJQWHWNRGSEJJ-UHFFFAOYSA-N -1 0 444.285 3.990 10 0 IHAERM O=C([O-])[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2ccc(Br)cc2)C1 ZINC000057344213 526274164 /nfs/dbraw/zinc/27/41/64/526274164.db2.gz HCACCSSWXWIPSM-CYBMUJFWSA-N -1 0 448.342 3.570 10 0 IHAERM O=C([O-])CCn1c(=O)c2sccc2nc1SCc1cccc(Br)c1 ZINC000073661651 527602706 /nfs/dbraw/zinc/60/27/06/527602706.db2.gz QURSOBVWCWPVLM-UHFFFAOYSA-N -1 0 425.329 3.988 10 0 IHAERM Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)[C@H]1CC[C@H]1C(=O)[O-] ZINC000001028900 555605392 /nfs/dbraw/zinc/60/53/92/555605392.db2.gz GKDQDRPOXMZQDN-WDEREUQCSA-N -1 0 446.223 3.918 10 0 IHAERM COc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000003929313 562939417 /nfs/dbraw/zinc/93/94/17/562939417.db2.gz NFFXEUUOMTXWCX-MRXNPFEDSA-N -1 0 438.427 3.538 10 0 in-vitro IHAERM O=C([O-])[C@@H]1CO[C@]2(COC3(CCC3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380645 568885783 /nfs/dbraw/zinc/88/57/83/568885783.db2.gz OPPPPINLPYEGRH-SQJMNOBHSA-N -1 0 435.476 3.760 10 0 IHAERM Cc1nn(C)c(C)c1CCN(C)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000064978957 569078013 /nfs/dbraw/zinc/07/80/13/569078013.db2.gz MLRZRLURCREXGI-UHFFFAOYSA-N -1 0 441.919 3.715 10 0 IHAERM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2cccs2)cc1C(=O)[O-] ZINC000064978885 569078039 /nfs/dbraw/zinc/07/80/39/569078039.db2.gz CZCYRCXYILLSIE-UHFFFAOYSA-N -1 0 427.530 3.513 10 0 IHAERM CCCCC(=O)Nc1cnc(N2CCC(n3c(C)nc4cccnc43)CC2)c(C(=O)[O-])c1 ZINC000096399444 569400077 /nfs/dbraw/zinc/40/00/77/569400077.db2.gz GEFHCCWYVUZUAQ-UHFFFAOYSA-N -1 0 436.516 3.803 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)(C(=O)[O-])C1(C)C ZINC000439694862 939186696 /nfs/dbraw/zinc/18/66/96/939186696.db2.gz JFBXGEFBTHSREA-OXJNMPFZSA-N -1 0 439.434 3.588 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)(C(=O)[O-])C1(C)C ZINC000439695939 939186929 /nfs/dbraw/zinc/18/69/29/939186929.db2.gz QWTLYNXNVATMAF-XIKOKIGWSA-N -1 0 428.963 3.842 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)(C(=O)[O-])C1(C)C ZINC000439696153 939187159 /nfs/dbraw/zinc/18/71/59/939187159.db2.gz MWCAELRZDWGPAM-IERDGZPVSA-N -1 0 427.925 3.772 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCSc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439696871 939187589 /nfs/dbraw/zinc/18/75/89/939187589.db2.gz UPZSEDJTSOYXRF-KBXCAEBGSA-N -1 0 430.364 3.706 10 0 IHAERM O=C([O-])[C@@H](NC(=O)NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000516139872 939243226 /nfs/dbraw/zinc/24/32/26/939243226.db2.gz OVAJBZRFHCTTPK-SFHVURJKSA-N -1 0 432.318 3.543 10 0 IHAERM Cc1csc([C@H](C)NC(=O)N[C@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)n1 ZINC000567551700 939362674 /nfs/dbraw/zinc/36/26/74/939362674.db2.gz GMRNQCKSRXOJJZ-SJCJKPOMSA-N -1 0 431.493 3.579 10 0 IHAERM 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428.441 3.885 10 0 IHAERM Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccccc4)cc3C(=O)[O-])CC2)c1 ZINC000064978652 569077951 /nfs/dbraw/zinc/07/79/51/569077951.db2.gz KZNREPZMUMBECP-UHFFFAOYSA-N -1 0 430.508 3.976 10 0 IHAERM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccccc2C)cc1C(=O)[O-] ZINC000064978883 569077987 /nfs/dbraw/zinc/07/79/87/569077987.db2.gz UKFQONURISCEMV-UHFFFAOYSA-N -1 0 435.528 3.760 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(Br)cc(OC(C)C)c2)(C(=O)[O-])C1(C)C ZINC000439694591 939186336 /nfs/dbraw/zinc/18/63/36/939186336.db2.gz OPJYZZWDZGHRPB-BEFAXECRSA-N -1 0 428.323 3.625 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)Cc2c(C)[nH]c3ccc(Br)cc32)(C(=O)[O-])C1(C)C ZINC000439698184 939188115 /nfs/dbraw/zinc/18/81/15/939188115.db2.gz RLSYDMMLABSXBL-OXJNMPFZSA-N -1 0 437.334 3.556 10 0 IHAERM CCOc1ccc(-c2nc(CC(=O)N[C@@]3(C(=O)[O-])C[C@@H](OCC)C3(C)C)cs2)cc1 ZINC000439701574 939189973 /nfs/dbraw/zinc/18/99/73/939189973.db2.gz KMIVLDJGDJRTOD-VGOFRKELSA-N -1 0 432.542 3.526 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2sc(NC(=O)c3cccc(F)c3)cc2C)(C(=O)[O-])C1(C)C ZINC000439703138 939190874 /nfs/dbraw/zinc/19/08/74/939190874.db2.gz PQXYDXLDMCNHQR-OYHNWAKOSA-N -1 0 448.516 3.836 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)[C@H](C)Sc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439706526 939192758 /nfs/dbraw/zinc/19/27/58/939192758.db2.gz ICJMFHQVNJYUSV-FVMIAERFSA-N -1 0 430.364 3.704 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCC2(c3ccc4c(c3)OCO4)CCCCC2)(C(=O)[O-])C1(C)C ZINC000573639937 939719910 /nfs/dbraw/zinc/71/99/10/939719910.db2.gz ITZLZXLWCGDGAF-NTKDMRAZSA-N -1 0 446.544 3.575 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 ZINC000073709821 523113120 /nfs/dbraw/zinc/11/31/20/523113120.db2.gz XVKOREOMBQVNTJ-UHFFFAOYSA-N -1 0 448.523 3.559 10 0 IHAERM C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)n1nc(C(=O)[O-])c2ccccc2c1=O ZINC000013015476 556437396 /nfs/dbraw/zinc/43/73/96/556437396.db2.gz IKHJJGJYLBBUMN-MRXNPFEDSA-N -1 0 427.460 3.562 10 0 IHAERM O=C(Cc1ccnc(Cl)n1)c1cccc([N-]S(=O)(=O)c2c(F)cccc2F)c1F ZINC000095912912 557161375 /nfs/dbraw/zinc/16/13/75/557161375.db2.gz JENXIOQPSJSXEN-UHFFFAOYSA-N -1 0 441.818 3.774 10 0 IHAERM CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccccc3C)cc2C(=O)[O-])c1C ZINC000064978949 569078026 /nfs/dbraw/zinc/07/80/26/569078026.db2.gz MLTIXAOBZBWQOB-UHFFFAOYSA-N -1 0 435.528 3.853 10 0 IHAERM Cc1nn(C)c(C)c1CCCN(C)c1ncc(NC(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000064978881 569078085 /nfs/dbraw/zinc/07/80/85/569078085.db2.gz QPAGJONRZUYMEE-UHFFFAOYSA-N -1 0 439.491 3.591 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CN(Cc2ccco2)c2cccc(Cl)c2)(C(=O)[O-])C1(C)C ZINC000439697179 939187580 /nfs/dbraw/zinc/18/75/80/939187580.db2.gz KAEKBFVFXLJCPU-PGRDOPGGSA-N -1 0 434.920 3.714 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3Cl)n2)(C(=O)[O-])C1(C)C ZINC000439704849 939192186 /nfs/dbraw/zinc/19/21/86/939192186.db2.gz STZZMMSRQKZWLK-JXFKEZNVSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3Cl)n2)(C(=O)[O-])C1(C)C ZINC000439704857 939192212 /nfs/dbraw/zinc/19/22/12/939192212.db2.gz STZZMMSRQKZWLK-OXQOHEQNSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Cc2cccc(OCc3ccccc3C)c2)(C(=O)[O-])C1(C)C ZINC000439707035 939193250 /nfs/dbraw/zinc/19/32/50/939193250.db2.gz LVMBOLRENNLVPU-BWKNWUBXSA-N -1 0 425.525 3.891 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)CCSc2ccccc2Br)(C(=O)[O-])C1(C)C ZINC000439709057 939194893 /nfs/dbraw/zinc/19/48/93/939194893.db2.gz NHFPSSNBURKYAV-KSSFIOAISA-N -1 0 430.364 3.706 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2ccc(C)c(NC(=O)c3ccccc3F)c2)(C(=O)[O-])C1(C)C ZINC000439710244 939196122 /nfs/dbraw/zinc/19/61/22/939196122.db2.gz QIMCFKWAOXWXFR-CYFREDJKSA-N -1 0 442.487 3.775 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)(C(=O)[O-])C1(C)C ZINC000439714346 939198279 /nfs/dbraw/zinc/19/82/79/939198279.db2.gz YDNGEHBDUHVNSB-SBUREZEXSA-N -1 0 429.517 3.567 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)(C)C)(C(=O)[O-])C1(C)C ZINC000439714566 939198568 /nfs/dbraw/zinc/19/85/68/939198568.db2.gz MBODRIQXLWMGEG-OSPHWJPCSA-N -1 0 442.560 3.760 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)(C(=O)[O-])C1(C)C ZINC000439716932 939199794 /nfs/dbraw/zinc/19/97/94/939199794.db2.gz SELKFMINJDHING-UZLBHIALSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439720158 939201133 /nfs/dbraw/zinc/20/11/33/939201133.db2.gz PAJUBZGQYPBXHW-WZONZLPQSA-N -1 0 441.553 3.843 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2[nH]c3ccc(Br)cc3c2Cl)(C(=O)[O-])C1(C)C ZINC000518298002 939249937 /nfs/dbraw/zinc/24/99/37/939249937.db2.gz OMRSMSISYGJGAS-KPZWWZAWSA-N -1 0 443.725 3.972 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Nc2ccc(OCc3ccccn3)c(F)c2)(C(=O)[O-])C1(C)C ZINC000521175160 939255960 /nfs/dbraw/zinc/25/59/60/939255960.db2.gz YBNPRKPKVLFQIV-GCJKJVERSA-N -1 0 431.464 3.580 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)NCc2ccc(OCc3ccccc3)cc2)(C(=O)[O-])C1(C)C ZINC000569420516 939374942 /nfs/dbraw/zinc/37/49/42/939374942.db2.gz IYAPHIOQZXEJBD-RDPSFJRHSA-N -1 0 426.513 3.723 10 0 IHAERM O=C([O-])[C@@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2cccc(Br)c2)C1 ZINC000057344266 526274225 /nfs/dbraw/zinc/27/42/25/526274225.db2.gz JRGURTLDYYVNOJ-CYBMUJFWSA-N -1 0 448.342 3.570 10 0 IHAERM Cn1cc([C@H]2C[C@H](C(=O)[O-])CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)cn1 ZINC000725241007 557132980 /nfs/dbraw/zinc/13/29/80/557132980.db2.gz RMXQDBSDCGMHSY-IRXDYDNUSA-N -1 0 431.492 3.859 10 0 IHAERM CN(CCc1cn[nH]c1)c1ccc(C(=O)[O-])cc1NC(=O)c1ccc(Br)cc1 ZINC000096354851 557451812 /nfs/dbraw/zinc/45/18/12/557451812.db2.gz VMCFPMJMQOGOOP-UHFFFAOYSA-N -1 0 443.301 3.802 10 0 IHAERM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2)cc1NC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000242302106 557847522 /nfs/dbraw/zinc/84/75/22/557847522.db2.gz YPOMCYSBDAUSMZ-MAUKXSAKSA-N -1 0 435.521 3.608 10 0 IHAERM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2)cc1NC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000242302105 557847561 /nfs/dbraw/zinc/84/75/61/557847561.db2.gz YPOMCYSBDAUSMZ-CRAIPNDOSA-N -1 0 435.521 3.608 10 0 IHAERM O=C([O-])[C@H]1CO[C@@]2(COC3(CCC3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669380642 568885789 /nfs/dbraw/zinc/88/57/89/568885789.db2.gz OPPPPINLPYEGRH-BWKNWUBXSA-N -1 0 435.476 3.760 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)COc2ccc(Oc3ccc(C)cc3)cc2)(C(=O)[O-])C1(C)C ZINC000439702201 939190361 /nfs/dbraw/zinc/19/03/61/939190361.db2.gz ZUFSKXDHXRKWCS-YKSBVNFPSA-N -1 0 427.497 3.941 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3Cl)n2)(C(=O)[O-])C1(C)C ZINC000439704852 939192178 /nfs/dbraw/zinc/19/21/78/939192178.db2.gz STZZMMSRQKZWLK-OXJNMPFZSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cccc(-n3nccc3-c3ccccc3)c2)(C(=O)[O-])C1(C)C ZINC000439709798 939195464 /nfs/dbraw/zinc/19/54/64/939195464.db2.gz OXVPMQDLJLPJDW-OFVILXPXSA-N -1 0 433.508 3.928 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2ccc(C)c(NC(=O)c3ccccc3F)c2)(C(=O)[O-])C1(C)C ZINC000439710247 939196093 /nfs/dbraw/zinc/19/60/93/939196093.db2.gz QIMCFKWAOXWXFR-YADARESESA-N -1 0 442.487 3.775 10 0 IHAERM CC[C@@](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000507280483 939231626 /nfs/dbraw/zinc/23/16/26/939231626.db2.gz FEHNMCFVUPYREF-AVRDEDQJSA-N -1 0 430.888 3.577 10 0 IHAERM CC[C@](NC(=O)CCn1cnc2sc(C)c(C)c2c1=O)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000507309839 939233557 /nfs/dbraw/zinc/23/35/57/939233557.db2.gz QPCLOTLTEBFQKO-OAQYLSRUSA-N -1 0 447.944 3.625 10 0 IHAERM Cc1csc([C@@H](C)NC(=O)N[C@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)n1 ZINC000567551699 939362733 /nfs/dbraw/zinc/36/27/33/939362733.db2.gz GMRNQCKSRXOJJZ-PXAZEXFGSA-N -1 0 431.493 3.579 10 0 IHAERM COc1ccc(Cl)cc1CNC(=O)N[C@H](C(=O)[O-])c1ccc(Br)cc1 ZINC000570905083 939387152 /nfs/dbraw/zinc/38/71/52/939387152.db2.gz BKFHEQJACLJUSK-HNNXBMFYSA-N -1 0 427.682 3.736 10 0 IHAERM 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Cc1noc(C)c1CCN(C)c1ncc(NC(=O)c2ccccc2Cl)cc1C(=O)[O-] ZINC000064978934 569078101 /nfs/dbraw/zinc/07/81/01/569078101.db2.gz CKTHMETXJKISHD-UHFFFAOYSA-N -1 0 428.876 3.969 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCCCOc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439689886 939184794 /nfs/dbraw/zinc/18/47/94/939184794.db2.gz DQLWZSOTIOCYMM-OXJNMPFZSA-N -1 0 442.350 3.773 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc(-c3cc(C)oc3C)nc3onc(C)c32)(C(=O)[O-])C1(C)C ZINC000439690775 939185334 /nfs/dbraw/zinc/18/53/34/939185334.db2.gz CCSWVHIKXIJHPR-SBUREZEXSA-N -1 0 441.484 3.796 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)(C(=O)[O-])C1(C)C ZINC000439695938 939186937 /nfs/dbraw/zinc/18/69/37/939186937.db2.gz QWTLYNXNVATMAF-SGTLLEGYSA-N -1 0 428.963 3.842 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)Cc2cccc(OCc3ccccc3C)c2)(C(=O)[O-])C1(C)C ZINC000439707038 939193204 /nfs/dbraw/zinc/19/32/04/939193204.db2.gz LVMBOLRENNLVPU-SQJMNOBHSA-N -1 0 425.525 3.891 10 0 IHAERM 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JFBXGEFBTHSREA-UZLBHIALSA-N -1 0 439.434 3.588 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)(C(=O)[O-])C1(C)C ZINC000439704092 939191599 /nfs/dbraw/zinc/19/15/99/939191599.db2.gz RKZUZWQMYCZPAR-YCRPNKLZSA-N -1 0 431.514 3.780 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCc2nc3ccccc3n2-c2ccccc2)(C(=O)[O-])C1(C)C ZINC000439706405 939192579 /nfs/dbraw/zinc/19/25/79/939192579.db2.gz JQWMOIRTWXKFJT-NLFFAJNJSA-N -1 0 435.524 3.733 10 0 IHAERM CCCOc1ccc(-c2nc(C(=O)N[C@@]3(C(=O)[O-])C[C@@H](OCC)C3(C)C)cs2)cc1 ZINC000439708083 939194316 /nfs/dbraw/zinc/19/43/16/939194316.db2.gz YPRUGPQNQLJLPI-VGOFRKELSA-N -1 0 432.542 3.987 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2[nH]c3ccc(Br)cc3c2Cl)(C(=O)[O-])C1(C)C ZINC000518298005 939249958 /nfs/dbraw/zinc/24/99/58/939249958.db2.gz OMRSMSISYGJGAS-XIKOKIGWSA-N -1 0 443.725 3.972 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)(C(=O)[O-])C1(C)C ZINC000559571484 939313669 /nfs/dbraw/zinc/31/36/69/939313669.db2.gz CSZWSRANJUOTBZ-PXDATVDWSA-N -1 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CCO[C@@H]1C[C@](NC(=O)NCc2ccc(Br)cc2Cl)(C(=O)[O-])C1(C)C ZINC000582883026 939787270 /nfs/dbraw/zinc/78/72/70/939787270.db2.gz AITFDHLGDJKOBD-DYVFJYSZSA-N -1 0 433.730 3.560 10 0 IHAERM COc1ccccc1N1CCN(c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000035511023 524564593 /nfs/dbraw/zinc/56/45/93/524564593.db2.gz KBYDQECJPZBJPB-UHFFFAOYSA-N -1 0 446.507 3.676 10 0 IHAERM Cc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1C ZINC000073709251 524622628 /nfs/dbraw/zinc/62/26/28/524622628.db2.gz YTPQJUNCDLCHQE-UHFFFAOYSA-N -1 0 432.524 3.727 10 0 IHAERM O=C([O-])[C@H]1CCCN(c2nc3ccsc3c(=O)n2Cc2cccc(C(F)(F)F)c2)C1 ZINC000057344391 526323868 /nfs/dbraw/zinc/32/38/68/526323868.db2.gz BNEIKYGUCXJTMD-ZDUSSCGKSA-N -1 0 437.443 3.826 10 0 IHAERM O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(c2ccc(F)cc2)CC1 ZINC000035511054 526351566 /nfs/dbraw/zinc/35/15/66/526351566.db2.gz XWUUBPMNBWBSSF-UHFFFAOYSA-N -1 0 438.434 3.637 10 0 IHAERM O=S(=O)([N-]c1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1cccs1 ZINC000021358758 527251853 /nfs/dbraw/zinc/25/18/53/527251853.db2.gz RAXQLUXIVVVJLD-UHFFFAOYSA-N -1 0 441.490 3.918 10 0 IHAERM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2)cc1NC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000242302107 557847540 /nfs/dbraw/zinc/84/75/40/557847540.db2.gz YPOMCYSBDAUSMZ-QAPCUYQASA-N -1 0 435.521 3.608 10 0 IHAERM COc1cccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732348 568790350 /nfs/dbraw/zinc/79/03/50/568790350.db2.gz MYFRIBZFYQEAOU-LLVKDONJSA-N -1 0 439.331 3.556 10 0 IHAERM CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])c1C ZINC000064978947 569078083 /nfs/dbraw/zinc/07/80/83/569078083.db2.gz NYJLGMMOOVHJRI-UHFFFAOYSA-N -1 0 439.491 3.683 10 0 IHAERM O=C([O-])c1nn(Cc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c(=O)c2ccccc21 ZINC000003305856 569445220 /nfs/dbraw/zinc/44/52/20/569445220.db2.gz NNLFRCSIOCVROR-DEOSSOPVSA-N -1 0 432.407 3.890 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2ccn(-c3ccc(Cl)c(Cl)c3)n2)(C(=O)[O-])C1(C)C ZINC000439690887 939185441 /nfs/dbraw/zinc/18/54/41/939185441.db2.gz 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557225906 /nfs/dbraw/zinc/22/59/06/557225906.db2.gz COCRITHYLOPGJK-JTQLQIEISA-N -1 0 427.295 3.687 10 0 IHAERM CCn1nc(C)c(CCN(C)c2ncc(NC(=O)c3ccc(C)cc3)cc2C(=O)[O-])c1C ZINC000064978946 569078030 /nfs/dbraw/zinc/07/80/30/569078030.db2.gz YNFFLNKTFOFJRP-UHFFFAOYSA-N -1 0 435.528 3.853 10 0 IHAERM CCCn1nc(C)cc1CN(C)c1ncc(NC(=O)c2ccccc2F)cc1C(=O)[O-] ZINC000064978976 569078097 /nfs/dbraw/zinc/07/80/97/569078097.db2.gz YZFJBLYKTNFORF-UHFFFAOYSA-N -1 0 425.464 3.723 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)(C(=O)[O-])C1(C)C ZINC000439693018 939186007 /nfs/dbraw/zinc/18/60/07/939186007.db2.gz FRGGXYAZAGFLCG-XXBNENTESA-N -1 0 447.963 3.768 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CCc2c(C)nn(Cc3ccc(C)cc3)c2C)(C(=O)[O-])C1(C)C ZINC000439696298 939186920 /nfs/dbraw/zinc/18/69/20/939186920.db2.gz GPVWWQULGQPSQM-SQJMNOBHSA-N -1 0 441.572 3.564 10 0 IHAERM CCOc1ccc(-c2nc(CC(=O)N[C@]3(C(=O)[O-])C[C@@H](OCC)C3(C)C)cs2)cc1 ZINC000439701575 939189767 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IHAERM Cc1ccc(C(=O)Nc2cnc(N3CCN(Cc4cccc(F)c4)CC3)c(C(=O)[O-])c2)cc1 ZINC000064979046 569078057 /nfs/dbraw/zinc/07/80/57/569078057.db2.gz JZNQKXUWYRKGDX-UHFFFAOYSA-N -1 0 448.498 3.802 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)CCCCOc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439689888 939184838 /nfs/dbraw/zinc/18/48/38/939184838.db2.gz DQLWZSOTIOCYMM-UZLBHIALSA-N -1 0 442.350 3.773 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2ccc(C)c(NC(=O)c3ccccc3F)c2)(C(=O)[O-])C1(C)C ZINC000439710245 939196074 /nfs/dbraw/zinc/19/60/74/939196074.db2.gz QIMCFKWAOXWXFR-DVECYGJZSA-N -1 0 442.487 3.775 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)(C(=O)[O-])C1(C)C ZINC000439714349 939198253 /nfs/dbraw/zinc/19/82/53/939198253.db2.gz YDNGEHBDUHVNSB-UZUQRXQVSA-N -1 0 429.517 3.567 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)(C(=O)[O-])C1(C)C ZINC000439716877 939200094 /nfs/dbraw/zinc/20/00/94/939200094.db2.gz IXYJVBDJIBXDKA-AVRDEDQJSA-N -1 0 431.510 3.575 10 0 IHAERM CC[C@](NC(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000507280487 939231610 /nfs/dbraw/zinc/23/16/10/939231610.db2.gz FEHNMCFVUPYREF-PGRDOPGGSA-N -1 0 430.888 3.577 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)Nc2ccc(OCc3ccccn3)c(F)c2)(C(=O)[O-])C1(C)C ZINC000521175162 939255956 /nfs/dbraw/zinc/25/59/56/939255956.db2.gz YBNPRKPKVLFQIV-XMSQKQJNSA-N -1 0 431.464 3.580 10 0 IHAERM Cc1nn(-c2ccc(C)c(Cl)c2)c(C)c1CC(=O)NC1(C(=O)[O-])Cc2ccccc2C1 ZINC000531999282 939260568 /nfs/dbraw/zinc/26/05/68/939260568.db2.gz XMCXUBGMIZQNDB-UHFFFAOYSA-N -1 0 437.927 3.732 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)NCC(C)(C)c2ccccc2Br)(C(=O)[O-])C1(C)C ZINC000562432036 939327768 /nfs/dbraw/zinc/32/77/68/939327768.db2.gz ZJIOTCDNUZOXGK-FOIQADDNSA-N -1 0 441.366 3.684 10 0 IHAERM Cc1csc([C@H](C)NC(=O)N[C@@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)n1 ZINC000567551702 939362600 /nfs/dbraw/zinc/36/26/00/939362600.db2.gz GMRNQCKSRXOJJZ-YVEFUNNKSA-N -1 0 431.493 3.579 10 0 IHAERM CCOc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073709301 521011439 /nfs/dbraw/zinc/01/14/39/521011439.db2.gz UZYAYXLDOLEXOJ-UHFFFAOYSA-N -1 0 448.523 3.509 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(C)cc4C)CC3)n2)cc1 ZINC000073709729 523113044 /nfs/dbraw/zinc/11/30/44/523113044.db2.gz GHVMAKXVROAXOV-UHFFFAOYSA-N -1 0 448.523 3.559 10 0 IHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)n2)c1 ZINC000226883770 524106607 /nfs/dbraw/zinc/10/66/07/524106607.db2.gz HRHWUCVEOZNQPJ-IBGZPJMESA-N -1 0 432.524 3.939 10 0 IHAERM O=C([O-])COc1nc(Nc2cc(F)ccc2F)nc2c1CN(Cc1ccccc1)CC2 ZINC000073701954 527620353 /nfs/dbraw/zinc/62/03/53/527620353.db2.gz KZTRYARUSBABIZ-UHFFFAOYSA-N -1 0 426.423 3.520 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2C)(C(=O)[O-])C1(C)C ZINC000439690770 939185406 /nfs/dbraw/zinc/18/54/06/939185406.db2.gz CBZHOUDRIGCVBJ-XOBRGWDASA-N -1 0 439.434 3.792 10 0 IHAERM 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CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C)c(F)c2)C[C@H]1C ZINC000002459382 557225730 /nfs/dbraw/zinc/22/57/30/557225730.db2.gz OCYJMPWYGYCOIU-LLVKDONJSA-N -1 0 441.322 3.995 10 0 IHAERM Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F ZINC000046009519 563134935 /nfs/dbraw/zinc/13/49/35/563134935.db2.gz YMPAZBDCVIJUGO-UHFFFAOYSA-N -1 0 441.484 3.918 10 0 IHAERM CCn1c2ccccc2c2cc(NC(=O)Cn3nc(C(=O)[O-])c4ccccc4c3=O)ccc21 ZINC000003271880 568744824 /nfs/dbraw/zinc/74/48/24/568744824.db2.gz PJCGIGVPTXUISK-UHFFFAOYSA-N -1 0 440.459 3.861 10 0 IHAERM COc1ccccc1N1CCN(c2ncc(NC(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000064978584 569077944 /nfs/dbraw/zinc/07/79/44/569077944.db2.gz LRAQXIRJYGHMOD-UHFFFAOYSA-N -1 0 446.507 3.676 10 0 IHAERM O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCN(c2ccccc2F)CC1 ZINC000064978727 569077972 /nfs/dbraw/zinc/07/79/72/569077972.db2.gz HVJDSQXWRSMLLD-UHFFFAOYSA-N -1 0 426.473 3.559 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)Cc2c(C)nn(-c3ccc(C)c(Cl)c3)c2C)(C(=O)[O-])C1(C)C ZINC000439693015 939185914 /nfs/dbraw/zinc/18/59/14/939185914.db2.gz FRGGXYAZAGFLCG-AUSIDOKSSA-N -1 0 447.963 3.768 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439693917 939186438 /nfs/dbraw/zinc/18/64/38/939186438.db2.gz MGMQSURLHAGNTD-VGSWGCGISA-N -1 0 445.516 3.923 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2cc(Cl)c(OCC(C)C)c(OC)c2)(C(=O)[O-])C1(C)C ZINC000439696152 939187127 /nfs/dbraw/zinc/18/71/27/939187127.db2.gz MWCAELRZDWGPAM-HRAATJIYSA-N -1 0 427.925 3.772 10 0 IHAERM CC[C@@](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000507280485 939231530 /nfs/dbraw/zinc/23/15/30/939231530.db2.gz FEHNMCFVUPYREF-GCJKJVERSA-N -1 0 430.888 3.577 10 0 IHAERM COc1ccc([C@@H](NC(=O)Nc2ccc3c(c2)CCCO3)C(=O)[O-])cc1Br ZINC000580031306 939767265 /nfs/dbraw/zinc/76/72/65/939767265.db2.gz VUDSRABASCCIGK-QGZVFWFLSA-N -1 0 435.274 3.730 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)N[C@@H](C)c2ccc(OCC(F)(F)F)cc2)(C(=O)[O-])C1(C)C ZINC000583181955 939789467 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NHFPSSNBURKYAV-KBXCAEBGSA-N -1 0 430.364 3.706 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2csc(-c3ccc(OC(C)C)cc3)n2)(C(=O)[O-])C1(C)C ZINC000439710120 939195493 /nfs/dbraw/zinc/19/54/93/939195493.db2.gz SKSNPMWTBJBEPJ-HTAPYJJXSA-N -1 0 432.542 3.986 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)c2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)(C(=O)[O-])C1(C)C ZINC000439716931 939200013 /nfs/dbraw/zinc/20/00/13/939200013.db2.gz SELKFMINJDHING-OXQOHEQNSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@@H](CC)Cc2cccc(Br)c2)(C(=O)[O-])C1(C)C ZINC000507330835 939236129 /nfs/dbraw/zinc/23/61/29/939236129.db2.gz RKDUEZCSCYXJCU-YYFZDKIDSA-N -1 0 426.351 3.792 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)NCc2cc(-c3ccc(OC)cc3)cs2)(C(=O)[O-])C1(C)C ZINC000573400337 939407361 /nfs/dbraw/zinc/40/73/61/939407361.db2.gz IRJZNIRORWMFNU-AVRDEDQJSA-N -1 0 432.542 3.881 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)NCc2ccc(-c3ccc(OC)cc3)cc2)(C(=O)[O-])C1(C)C ZINC000584150919 939795893 /nfs/dbraw/zinc/79/58/93/939795893.db2.gz ZFGNXSFFCVQSGP-RDPSFJRHSA-N 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CCO[C@@H]1C[C@](NC(=O)CN(Cc2ccco2)c2cccc(Cl)c2)(C(=O)[O-])C1(C)C ZINC000439697178 939187628 /nfs/dbraw/zinc/18/76/28/939187628.db2.gz KAEKBFVFXLJCPU-GCJKJVERSA-N -1 0 434.920 3.714 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)(C(=O)[O-])C1(C)C ZINC000439704089 939191617 /nfs/dbraw/zinc/19/16/17/939191617.db2.gz RKZUZWQMYCZPAR-BTYIYWSLSA-N -1 0 431.514 3.780 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)CSc2ccc(Br)cc2C)(C(=O)[O-])C1(C)C ZINC000439710040 939195383 /nfs/dbraw/zinc/19/53/83/939195383.db2.gz SDLCEVATHPINAR-KSSFIOAISA-N -1 0 430.364 3.624 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)(C(=O)[O-])C1(C)C ZINC000439716879 939199843 /nfs/dbraw/zinc/19/98/43/939199843.db2.gz IXYJVBDJIBXDKA-PGRDOPGGSA-N -1 0 431.510 3.575 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)(C(=O)[O-])C1(C)C ZINC000559571485 939313389 /nfs/dbraw/zinc/31/33/89/939313389.db2.gz CSZWSRANJUOTBZ-SQJMNOBHSA-N -1 0 438.524 3.746 10 0 IHAERM COc1ccc([C@H](NC(=O)NCCOCc2ccc(Cl)cc2)C(=O)[O-])cc1Cl ZINC000569188923 939373612 /nfs/dbraw/zinc/37/36/12/939373612.db2.gz KYFMUAZAYMDRLB-KRWDZBQOSA-N -1 0 427.284 3.644 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)NCc2ccc(Oc3ccccc3OC)cc2)(C(=O)[O-])C1(C)C ZINC000573522934 939408952 /nfs/dbraw/zinc/40/89/52/939408952.db2.gz ZSGUBYZWRLOWPC-RDPSFJRHSA-N -1 0 442.512 3.945 10 0 IHAERM CCOc1cc(Cn2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])ccc1OC ZINC000073660731 520741700 /nfs/dbraw/zinc/74/17/00/520741700.db2.gz GPLSSMWRBLYGCD-UHFFFAOYSA-N -1 0 434.901 3.682 10 0 IHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1 ZINC000073709830 525736556 /nfs/dbraw/zinc/73/65/56/525736556.db2.gz ZNAQZLMQEKBFBI-UHFFFAOYSA-N -1 0 432.524 3.859 10 0 IHAERM COc1ccc(-n2nc(C(=O)[O-])c3c2CN(c2ccc(N4CCCCC4=O)cc2)CC3)cc1 ZINC000089228495 557121499 /nfs/dbraw/zinc/12/14/99/557121499.db2.gz OPRDJTMRBQXPKS-UHFFFAOYSA-N -1 0 446.507 3.659 10 0 IHAERM COc1cccc(N2CCN(c3ncc(NC(=O)c4cccc(C)c4)cc3C(=O)[O-])CC2)c1 ZINC000064978593 569077926 /nfs/dbraw/zinc/07/79/26/569077926.db2.gz MSVMAJPRIDSCIF-UHFFFAOYSA-N -1 0 446.507 3.676 10 0 IHAERM CCO[C@H]1C[C@@](NC(=O)CSc2cc(C)c(Br)cc2C)(C(=O)[O-])C1(C)C ZINC000439698453 939188086 /nfs/dbraw/zinc/18/80/86/939188086.db2.gz WGTWRALZMACLQV-HNAYVOBHSA-N -1 0 444.391 3.933 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)CCCCc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439699169 939188506 /nfs/dbraw/zinc/18/85/06/939188506.db2.gz OZBGXHUMTSQNNG-JXFKEZNVSA-N -1 0 426.351 3.937 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)[C@@H](C)Sc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439706529 939192753 /nfs/dbraw/zinc/19/27/53/939192753.db2.gz ICJMFHQVNJYUSV-OMPKRAJASA-N -1 0 430.364 3.704 10 0 IHAERM CCCOc1ccc(-c2nc(C(=O)N[C@]3(C(=O)[O-])C[C@@H](OCC)C3(C)C)cs2)cc1 ZINC000439708084 939194218 /nfs/dbraw/zinc/19/42/18/939194218.db2.gz YPRUGPQNQLJLPI-VGSWGCGISA-N -1 0 432.542 3.987 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)[C@H](CC)Cc2cccc(Br)c2)(C(=O)[O-])C1(C)C ZINC000507330833 939236348 /nfs/dbraw/zinc/23/63/48/939236348.db2.gz RKDUEZCSCYXJCU-KKVAFCGZSA-N -1 0 426.351 3.792 10 0 IHAERM Cc1csc([C@@H](C)NC(=O)N[C@@H](C(=O)[O-])c2c(C)nn(-c3ccc(F)cc3)c2C)n1 ZINC000567551701 939362380 /nfs/dbraw/zinc/36/23/80/939362380.db2.gz GMRNQCKSRXOJJZ-SJKOYZFVSA-N -1 0 431.493 3.579 10 0 IHAERM COc1ccc([C@H](NC(=O)Nc2ccc3c(c2)CCCO3)C(=O)[O-])cc1Br ZINC000580031305 939767500 /nfs/dbraw/zinc/76/75/00/939767500.db2.gz VUDSRABASCCIGK-KRWDZBQOSA-N -1 0 435.274 3.730 10 0 IHAERM CCOc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)cc1 ZINC000073699810 521140221 /nfs/dbraw/zinc/14/02/21/521140221.db2.gz RHDDTYFQOPMVTC-UHFFFAOYSA-N -1 0 434.496 3.641 10 0 IHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)c1 ZINC000073710680 524105726 /nfs/dbraw/zinc/10/57/26/524105726.db2.gz RIOMGYZUZGGXBF-UHFFFAOYSA-N -1 0 438.915 3.895 10 0 IHAERM O=C([O-])COc1nc(NCc2cccc(Cl)c2)nc2c1CN(Cc1ccccc1)CC2 ZINC000073706476 527620123 /nfs/dbraw/zinc/62/01/23/527620123.db2.gz WQDMOQDGELWWMT-UHFFFAOYSA-N -1 0 438.915 3.764 10 0 IHAERM CC(C)(C)OC(=O)N1C[C@H](Oc2nccc3ccc(Br)cc32)C[C@H]1C(=O)[O-] ZINC000140899158 557119331 /nfs/dbraw/zinc/11/93/31/557119331.db2.gz AHKDRQLDANKKHX-HIFRSBDPSA-N -1 0 437.290 3.839 10 0 IHAERM C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914628 557405232 /nfs/dbraw/zinc/40/52/32/557405232.db2.gz GHCZAUBVMUEKKP-YBPYCUDDSA-N -1 0 449.632 3.594 10 0 IHAERM CC(C)OC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc12 ZINC000040897684 563110642 /nfs/dbraw/zinc/11/06/42/563110642.db2.gz FIKHJLBGJKASJJ-LJQANCHMSA-N -1 0 448.497 3.930 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)(C(=O)[O-])C1(C)C ZINC000439692473 939185968 /nfs/dbraw/zinc/18/59/68/939185968.db2.gz IOXSSIAKSZOVIW-VGSWGCGISA-N -1 0 427.526 3.784 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)c2cc(C)n(-c3ccc(Cl)cc3Cl)n2)(C(=O)[O-])C1(C)C ZINC000439704861 939192215 /nfs/dbraw/zinc/19/22/15/939192215.db2.gz STZZMMSRQKZWLK-UZLBHIALSA-N -1 0 440.327 3.876 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)CCc2nc3ccccc3n2-c2ccccc2)(C(=O)[O-])C1(C)C ZINC000439706398 939192650 /nfs/dbraw/zinc/19/26/50/939192650.db2.gz JQWMOIRTWXKFJT-CJFMBICVSA-N -1 0 435.524 3.733 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)[C@H](C)Sc2ccc(Br)cc2)(C(=O)[O-])C1(C)C ZINC000439706532 939192709 /nfs/dbraw/zinc/19/27/09/939192709.db2.gz ICJMFHQVNJYUSV-UCMVZMLTSA-N -1 0 430.364 3.704 10 0 IHAERM CCO[C@H]1C[C@](NC(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)(C(=O)[O-])C1(C)C ZINC000439708949 939194928 /nfs/dbraw/zinc/19/49/28/939194928.db2.gz PNRKODJHSSZSBP-CYFREDJKSA-N -1 0 436.512 3.506 10 0 IHAERM CCOc1ccc(-c2nc(C)c(C(=O)N[C@]3(C(=O)[O-])C[C@@H](OCC)C3(C)C)s2)cc1 ZINC000439712132 939196664 /nfs/dbraw/zinc/19/66/64/939196664.db2.gz RNQGWWNXCCSOOQ-ZHRRBRCNSA-N -1 0 432.542 3.905 10 0 IHAERM CC[C@](NC(=O)c1nn(C(C)C)c(=O)c2ccccc21)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000507319252 939235437 /nfs/dbraw/zinc/23/54/37/939235437.db2.gz PKHSVPSFJIZJSL-JOCHJYFZSA-N -1 0 427.888 3.751 10 0 IHAERM CCO[C@@H]1C[C@](NC(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)(C(=O)[O-])C1(C)C ZINC000559575353 939315339 /nfs/dbraw/zinc/31/53/39/939315339.db2.gz ZDABQFKHKWZEST-VFNWGFHPSA-N -1 0 435.908 3.761 10 0 IHAERM CCO[C@@H]1C[C@@](NC(=O)N[C@H]2CCCc3cc(OC(F)F)ccc32)(C(=O)[O-])C1(C)C ZINC000572442495 939399216 /nfs/dbraw/zinc/39/92/16/939399216.db2.gz FZAUYDLWBKFITN-GCKMJXCFSA-N -1 0 426.460 3.623 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(N[C@@H](C)c3ccc(OC)c(OC)c3)n2)cc1 ZINC000073708469 523112981 /nfs/dbraw/zinc/11/29/81/523112981.db2.gz PIJLKZIPVMESLR-AWEZNQCLSA-N -1 0 439.468 3.806 10 0 IHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(Br)cc3)n2)cc1 ZINC000073708577 523114268 /nfs/dbraw/zinc/11/42/68/523114268.db2.gz VKJMZQIOFMGBCM-UHFFFAOYSA-N -1 0 444.285 3.990 10 0 IHAERM COc1ccc(NC(=O)c2cncc([N-]S(=O)(=O)c3ccc(C)cc3C)c2)c(OC)c1 ZINC000021931897 524653528 /nfs/dbraw/zinc/65/35/28/524653528.db2.gz DTPVLVXYCQAMJJ-UHFFFAOYSA-N -1 0 441.509 3.769 10 0 IHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(N3CCN(c4ccc(C)cc4C)CC3)n2)c1 ZINC000073709723 525707066 /nfs/dbraw/zinc/70/70/66/525707066.db2.gz SBOJWZDWIPMDLG-UHFFFAOYSA-N -1 0 448.523 3.559 10 0 IHAERM CSc1cccc(Nc2nc3c(c(OCC(=O)[O-])n2)CN(Cc2ccccc2)CC3)c1 ZINC000073700133 526140391 /nfs/dbraw/zinc/14/03/91/526140391.db2.gz WRHXUWMXPVGVPL-UHFFFAOYSA-N -1 0 436.537 3.964 10 0 IHAERM O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCN(c2ccc(F)cc2)CC1 ZINC000021716422 526351634 /nfs/dbraw/zinc/35/16/34/526351634.db2.gz JHFFHRJISZVGGP-UHFFFAOYSA-N -1 0 438.434 3.637 10 0 IHAERM O=C([O-])COc1nc(Nc2ccc(F)cc2F)nc2c1CN(Cc1ccccc1)CC2 ZINC000073701879 527620036 /nfs/dbraw/zinc/62/00/36/527620036.db2.gz DGIYTMKUKMNBLL-UHFFFAOYSA-N -1 0 426.423 3.520 10 0 IHAERM CC(=O)N(CC(=O)[O-])[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240939 557132682 /nfs/dbraw/zinc/13/26/82/557132682.db2.gz MVJPLBLCRFPIOL-SFHVURJKSA-N -1 0 436.508 3.723 10 0 IHAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(F)c2)C[C@@H]1C ZINC000002459352 557225779 /nfs/dbraw/zinc/22/57/79/557225779.db2.gz BJQMSLDZPWAGQB-JTQLQIEISA-N -1 0 427.295 3.687 10 0 IHAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(F)c2)C[C@H]1C ZINC000002459353 557225803 /nfs/dbraw/zinc/22/58/03/557225803.db2.gz BJQMSLDZPWAGQB-SNVBAGLBSA-N -1 0 427.295 3.687 10 0 IHAERM Cc1noc(C)c1CCN(C)c1ncc(NC(=O)c2ccc(Cl)cc2)cc1C(=O)[O-] ZINC000064978936 569078051 /nfs/dbraw/zinc/07/80/51/569078051.db2.gz FIKVRWGBNSZLCX-UHFFFAOYSA-N -1 0 428.876 3.969 10 0 IHAERM