smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C[C@H](NC(=O)C2CC2)[C@@]2(CCC(=O)NCc3ccco3)CC[C@](C)(O)C[C@@H]12 ZINC000012531700 291248665 /nfs/dbraw/zinc/24/86/65/291248665.db2.gz LABTTZDXOPJNNZ-WJNSRDFLSA-N 0 0 416.562 3.538 10 0 biogenic HHAERN COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)[C@@H]2O ZINC000015270842 291253243 /nfs/dbraw/zinc/25/32/43/291253243.db2.gz FNANNZAGLCKFOL-ZKTNFTSUSA-N 0 0 418.486 3.964 10 0 biogenic,in-vitro HHAERN Cc1ccc(-c2noc([C@@H]3C[C@@H](O)CN3Cc3cn(C)c4ccccc34)n2)cc1F ZINC000015674340 291256968 /nfs/dbraw/zinc/25/69/68/291256968.db2.gz UQKRPDSOAOJACL-UTKZUKDTSA-N 0 0 406.461 3.984 10 0 HHAERN COc1cc(OC)cc(C(=O)Nc2nc(C(=O)N3CCCC(C)(C)C3)cs2)c1 ZINC000040356102 522859139 /nfs/dbraw/zinc/85/91/39/522859139.db2.gz IEHUIBLUDQVNPR-UHFFFAOYSA-N 0 0 403.504 3.675 10 0 HHAERN Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c2nc3n(c2n1)CCCCC3 ZINC000044021866 524179123 /nfs/dbraw/zinc/17/91/23/524179123.db2.gz SKPPONCGRCBDFY-UHFFFAOYSA-N 0 0 417.513 3.954 10 0 HHAERN Cc1ccc(C(=O)N2CCC(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000032974237 526082242 /nfs/dbraw/zinc/08/22/42/526082242.db2.gz UAWBOPUFKDYZFP-SFHVURJKSA-N 0 0 422.525 3.886 10 0 HHAERN COc1ccccc1-c1ccnc(-n2ncc(C(=O)NCc3ccccc3F)c2C)n1 ZINC000012042130 558313029 /nfs/dbraw/zinc/31/30/29/558313029.db2.gz BUPMYDGRUCDISG-UHFFFAOYSA-N 0 0 417.444 3.715 10 0 HHAERN O=S(=O)(Cc1ccccc1)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000012714916 558454542 /nfs/dbraw/zinc/45/45/42/558454542.db2.gz BAFFHLKPJISPSB-GOSISDBHSA-N 0 0 403.454 3.648 10 0 HHAERN Cc1cccc(COC[C@H]2CN(C(=O)[C@H](C)Oc3ccccc3Cl)CCO2)c1 ZINC000022347427 558482554 /nfs/dbraw/zinc/48/25/54/558482554.db2.gz HYOGWICDNCZSHG-PKOBYXMFSA-N 0 0 403.906 3.860 10 0 HHAERN Cn1nc(Br)nc1Sc1ccccc1NC(=O)Cc1cccs1 ZINC000015869076 558759705 /nfs/dbraw/zinc/75/97/05/558759705.db2.gz BOPYEVUTNKZSNI-UHFFFAOYSA-N 0 0 409.334 3.972 10 0 HHAERN CCOc1cccc2c1O[C@]1(C)NC(=S)N[C@H]2[C@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000071761922 558799826 /nfs/dbraw/zinc/79/98/26/558799826.db2.gz XJCCSOMNAIJBBH-YRNRMSPPSA-N 0 0 417.918 3.621 10 0 HHAERN Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2 ZINC000064893820 558967171 /nfs/dbraw/zinc/96/71/71/558967171.db2.gz SHDQTNJVULFWIX-UHFFFAOYSA-N 0 0 409.877 3.916 10 0 HHAERN O=C([O-])CC[NH+]1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240694 559067104 /nfs/dbraw/zinc/06/71/04/559067104.db2.gz WPTGUNKHBVSBTL-UHFFFAOYSA-N 0 0 408.498 3.712 10 0 HHAERN C[C@H](C(=O)NCc1ccc(F)cc1)n1ccs/c1=N\C(=O)c1cccc(Cl)c1 ZINC000040388470 559274561 /nfs/dbraw/zinc/27/45/61/559274561.db2.gz HRAPSSJYWHKJTR-OPLSWVRWSA-N 0 0 417.893 3.961 10 0 HHAERN O=C(CN1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1)NCc1cccs1 ZINC000583621433 560776927 /nfs/dbraw/zinc/77/69/27/560776927.db2.gz JUPNMWWDEUFGBQ-QGZVFWFLSA-N 0 0 400.479 3.781 10 0 HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1OC ZINC000006781134 568459200 /nfs/dbraw/zinc/45/92/00/568459200.db2.gz PKDJSMAZFPVFNT-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN COc1ccccc1CNC(=O)CN1c2ccccc2Sc2ncccc2C1=O ZINC000021540164 568713570 /nfs/dbraw/zinc/71/35/70/568713570.db2.gz PLMJDIDPLKSZPX-UHFFFAOYSA-N 0 0 405.479 3.518 10 0 HHAERN C[C@H]1CCCN(C(=O)c2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)C1 ZINC000096386368 568742855 /nfs/dbraw/zinc/74/28/55/568742855.db2.gz FMSRVQZLZYLOLX-HNNXBMFYSA-N 0 0 404.967 3.995 10 0 HHAERN CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)C(=O)C(C)C)c1C ZINC000085711735 569007518 /nfs/dbraw/zinc/00/75/18/569007518.db2.gz OXNRKVPPLDCJES-UHFFFAOYSA-N 0 0 400.475 3.722 10 0 HHAERN [NH3+][C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[O-] ZINC000514251189 569039395 /nfs/dbraw/zinc/03/93/95/569039395.db2.gz AMXVFOPSNORPRB-QFIPXVFZSA-N 0 0 402.494 3.677 10 0 HHAERN Cc1ccc(C)c(CN(Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@H](C)C(C)C)c1 ZINC000036065564 569085849 /nfs/dbraw/zinc/08/58/49/569085849.db2.gz YPUMHYIQZAFNEA-HXUWFJFHSA-N 0 0 412.578 3.726 10 0 HHAERN COC(=O)c1c2cc(C)ccc2nc2c1CN(C(=O)c1ccc(OC)cc1OC)CC2 ZINC000064754451 569089500 /nfs/dbraw/zinc/08/95/00/569089500.db2.gz OQDLWCXWHXVQDH-UHFFFAOYSA-N 0 0 420.465 3.546 10 0 HHAERN C[C@@H](C(=O)NCc1ccc(F)cc1)n1ccs/c1=N\C(=O)c1cccc(Cl)c1 ZINC000040388468 571220420 /nfs/dbraw/zinc/22/04/20/571220420.db2.gz HRAPSSJYWHKJTR-LJYWYDBESA-N 0 0 417.893 3.961 10 0 HHAERN O=C(c1ccc(Cn2c(=O)c3cccn3c3cccnc32)cc1)N1CCCCCC1 ZINC000021527808 571314924 /nfs/dbraw/zinc/31/49/24/571314924.db2.gz BDQXVSIFHRLKNX-UHFFFAOYSA-N 0 0 400.482 3.714 10 0 HHAERN COc1cc(/C=C\C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(OC)c1OC ZINC000006181153 132309516 /nfs/dbraw/zinc/30/95/16/132309516.db2.gz NDNSRTTYIRSKSK-FPLPWBNLSA-N 0 0 416.905 3.728 10 0 HHAERN CN(C)C(=O)C1CCN(c2cccc3c2C(=O)N(C2CCCCCCC2)C3=O)CC1 ZINC000011913488 132352211 /nfs/dbraw/zinc/35/22/11/132352211.db2.gz ZWUTVJBKPAVUHB-UHFFFAOYSA-N 0 0 411.546 3.700 10 0 HHAERN COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(C)c4)s3)CC2=O)cc1 ZINC000020408022 524445099 /nfs/dbraw/zinc/44/50/99/524445099.db2.gz XBYNSUVOFXGNBO-HNNXBMFYSA-N 0 0 408.483 3.628 10 0 HHAERN O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CC(=O)N2CCc3ccccc3[C@H]2C1 ZINC000022641984 557488651 /nfs/dbraw/zinc/48/86/51/557488651.db2.gz XSZFEGKCMKKWRJ-QPGLYAHGSA-N 0 0 416.399 3.567 10 0 HHAERN COc1ccc(OC)c(/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)c1 ZINC000006364082 557700343 /nfs/dbraw/zinc/70/03/43/557700343.db2.gz GEYKBBBGMGRARV-UYRXBGFRSA-N 0 0 421.522 3.680 10 0 HHAERN CC(=O)c1ccc(OCc2cc(C(=O)NCc3cccc(-n4cccn4)c3)no2)cc1 ZINC000019743820 558264469 /nfs/dbraw/zinc/26/44/69/558264469.db2.gz TVDFTUIKRDYUSP-UHFFFAOYSA-N 0 0 416.437 3.572 10 0 HHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)[C@H]2CCCO2)C3)c1 ZINC000011872660 558290662 /nfs/dbraw/zinc/29/06/62/558290662.db2.gz GKJIGMQHAMNUHT-OXJNMPFZSA-N 0 0 417.889 3.623 10 0 HHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@@H]2CCCO2)C3)c1 ZINC000011872655 558290723 /nfs/dbraw/zinc/29/07/23/558290723.db2.gz GKJIGMQHAMNUHT-UZLBHIALSA-N 0 0 417.889 3.623 10 0 HHAERN COc1ccc(N2C(=O)CN(Cc3ccc(NC(C)=O)cc3)CC23CCCC3)cc1 ZINC000014978134 558689910 /nfs/dbraw/zinc/68/99/10/558689910.db2.gz ZPBUGFSSXXAKFK-UHFFFAOYSA-N 0 0 407.514 3.815 10 0 HHAERN CCCn1nc(-c2ccccc2OC)cc1C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000034902679 558787307 /nfs/dbraw/zinc/78/73/07/558787307.db2.gz TUUNYQNZYRIEDO-UHFFFAOYSA-N 0 0 423.513 3.958 10 0 HHAERN O=c1/c(=C\c2ccc(Br)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000034965353 558788001 /nfs/dbraw/zinc/78/80/01/558788001.db2.gz JDKSVLGOXRPSCL-NTEUORMPSA-N 0 0 418.703 3.782 10 0 HHAERN CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccco3)C2)cc1 ZINC000004884549 559196678 /nfs/dbraw/zinc/19/66/78/559196678.db2.gz BOYIWXDFHIBCNF-IBGZPJMESA-N 0 0 409.467 3.643 10 0 HHAERN Cn1c2ccccc2c2c1c(=O)n(C1CCCC1)cc2C(=O)NCc1cccnc1 ZINC000004904499 559200429 /nfs/dbraw/zinc/20/04/29/559200429.db2.gz ANBOSQUWDGLSIU-UHFFFAOYSA-N 0 0 400.482 3.933 10 0 HHAERN CC(C)CN(C[C@@H]1CN(C(=O)Nc2ccccc2)CCO1)C(=O)c1cccc(F)c1 ZINC000037610733 559255387 /nfs/dbraw/zinc/25/53/87/559255387.db2.gz FULZTHLMEKHNHN-NRFANRHFSA-N 0 0 413.493 3.857 10 0 HHAERN CCn1cc([C@@H]2CN(C(=O)[C@@H]3C[C@]34CCOc3ccc(C(C)C)cc34)CCO2)cn1 ZINC000583622960 560777548 /nfs/dbraw/zinc/77/75/48/560777548.db2.gz MPGSCWDLBKTFHD-SSPYTLHUSA-N 0 0 409.530 3.667 10 0 HHAERN Cc1ccccc1[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)C1 ZINC000012053363 560887918 /nfs/dbraw/zinc/88/79/18/560887918.db2.gz KWXKHPVHPDNKSR-IQGLISFBSA-N 0 0 422.500 3.557 10 0 HHAERN CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCN(C3CCCC3)CC2)c1C ZINC000020761098 568642099 /nfs/dbraw/zinc/64/20/99/568642099.db2.gz VOWUVMZXROQBKM-UHFFFAOYSA-N 0 0 411.521 3.892 10 0 HHAERN CC(C)C(=O)NCCc1csc([C@@H]2CCCN(C(=O)c3cc4ccccc4[nH]3)C2)n1 ZINC000096309124 568723582 /nfs/dbraw/zinc/72/35/82/568723582.db2.gz YRXPSANCESKHHC-QGZVFWFLSA-N 0 0 424.570 3.959 10 0 HHAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccccn1)[C@@H](c1cccs1)N(C)C2=O ZINC000002459412 568771500 /nfs/dbraw/zinc/77/15/00/568771500.db2.gz JPBVSBUOZTZROK-WOJBJXKFSA-N 0 0 423.494 3.710 10 0 HHAERN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)cc3)c2)C1 ZINC000003031340 568844795 /nfs/dbraw/zinc/84/47/95/568844795.db2.gz JYDWKMZMQBHYEJ-KBPBESRZSA-N 0 0 408.470 3.884 10 0 HHAERN O=C(NC1CCCC1)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1 ZINC000085609847 569004485 /nfs/dbraw/zinc/00/44/85/569004485.db2.gz UFLHCAYQQLLIBW-UHFFFAOYSA-N 0 0 407.445 3.623 10 0 HHAERN COc1ccccc1-c1nn(CCC(=O)NCc2ccccn2)c2nc(C)cc(C)c12 ZINC000020437521 571314644 /nfs/dbraw/zinc/31/46/44/571314644.db2.gz NLCSTYVNTKCMMF-UHFFFAOYSA-N 0 0 415.497 3.825 10 0 HHAERN CCOC(=O)c1nn(Cc2ccc(OC)cc2)c2c1CN(Cc1ccccc1)CC2 ZINC000014744264 962566625 /nfs/dbraw/zinc/56/66/25/962566625.db2.gz SIWHHZPEEAAHLZ-UHFFFAOYSA-N 0 0 405.498 3.675 10 0 HHAERN O=C(CN1Cc2ccccc2O[C@@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989888 962619263 /nfs/dbraw/zinc/61/92/63/962619263.db2.gz SVISKNFSYUEWSB-HSZRJFAPSA-N 0 0 412.493 3.586 10 0 HHAERN COc1ccc(C(=O)c2ccc(N3CCN(C)CC3)c(F)c2)cc1Br ZINC000002873424 132258818 /nfs/dbraw/zinc/25/88/18/132258818.db2.gz SMOPPMKUFTWJOR-UHFFFAOYSA-N 0 0 407.283 3.580 10 0 HHAERN CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 ZINC000004575612 132279088 /nfs/dbraw/zinc/27/90/88/132279088.db2.gz LADPYDOGOYISPD-GANZUKCXSA-N 0 0 423.513 3.977 10 0 HHAERN CC(C)Cn1c(=O)c2sccc2nc1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000057346623 519482715 /nfs/dbraw/zinc/48/27/15/519482715.db2.gz DLZYVHUKKSFLPO-CQSZACIVSA-N 0 0 406.552 3.608 10 0 HHAERN CCn1nc(C)c(CN(C)C(=O)c2cc(C)nc3c2cnn3-c2ccccc2F)c1C ZINC000036616673 523636503 /nfs/dbraw/zinc/63/65/03/523636503.db2.gz QAJHKBIQYSIWSU-UHFFFAOYSA-N 0 0 420.492 3.973 10 0 HHAERN Cc1cc2nc(COc3cccc(NC(=O)/C=C/c4ccccc4)c3)cc(=O)n2o1 ZINC000045984883 525674516 /nfs/dbraw/zinc/67/45/16/525674516.db2.gz HMMFCKKUNAZGGI-ZHACJKMWSA-N 0 0 401.422 3.827 10 0 HHAERN COc1cccc(CNC(=O)N2CCN(C(=O)Cc3csc4ccccc34)CC2)c1 ZINC000032971542 525983676 /nfs/dbraw/zinc/98/36/76/525983676.db2.gz CXIRKUPTVCGXDP-UHFFFAOYSA-N 0 0 423.538 3.506 10 0 HHAERN CCNC(=O)N1C[C@H](C(=O)NCc2cccc(C)c2)C[C@@H](c2ccc(F)c(C)c2)C1 ZINC000034715753 557429337 /nfs/dbraw/zinc/42/93/37/557429337.db2.gz BJEQUUNBOCYDGM-NHCUHLMSSA-N 0 0 411.521 3.894 10 0 HHAERN O=C1N[C@@]([N-]c2cccc[nH+]2)(C(F)(F)F)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000020534461 558385587 /nfs/dbraw/zinc/38/55/87/558385587.db2.gz QJYANEIWYVDPLQ-CQSZACIVSA-N 0 0 404.270 3.527 10 0 HHAERN CS(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)Nc2ccccc2)cc1 ZINC000004459975 558590389 /nfs/dbraw/zinc/59/03/89/558590389.db2.gz ARRVZOONAUBGNF-UHFFFAOYSA-N 0 0 400.456 3.852 10 0 HHAERN COc1cc(NC(=O)c2cnc(NCc3ccccc3OC)nc2C)cc(OC)c1 ZINC000015778483 558752851 /nfs/dbraw/zinc/75/28/51/558752851.db2.gz DFCDKFGITSJXHD-UHFFFAOYSA-N 0 0 408.458 3.675 10 0 HHAERN COc1cc(-c2cc(N)n(-c3nc(-c4cccc(O)c4)cs3)n2)cc(OC)c1OC ZINC000033413685 558768552 /nfs/dbraw/zinc/76/85/52/558768552.db2.gz CJQLDLZFCXZYSP-UHFFFAOYSA-N 0 0 424.482 3.976 10 0 HHAERN O=c1/c(=C\c2ccc(Br)cc2)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513269 558845640 /nfs/dbraw/zinc/84/56/40/558845640.db2.gz IVOOBXBWHGDHLJ-NTEUORMPSA-N 0 0 418.703 3.782 10 0 HHAERN Cc1nonc1[C@@H]1CCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 ZINC000013596654 558846306 /nfs/dbraw/zinc/84/63/06/558846306.db2.gz TWPOQYRAEACHFZ-HNNXBMFYSA-N 0 0 406.801 3.715 10 0 HHAERN Cc1cnc(C)c(-c2ccc(F)c3c2O[C@@H](CNC(=O)c2ccc(N(C)C)cc2)C3)n1 ZINC000011995552 559270067 /nfs/dbraw/zinc/27/00/67/559270067.db2.gz PKBOHIVOSJRHFU-GOSISDBHSA-N 0 0 420.488 3.699 10 0 HHAERN COc1ccc(Cn2c3nnc(-c4ccccc4OC)n3c3ccccc3c2=O)cc1 ZINC000006781223 568459241 /nfs/dbraw/zinc/45/92/41/568459241.db2.gz NEVUEEPZYHXXDF-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)cc1OC ZINC000006781278 568459318 /nfs/dbraw/zinc/45/93/18/568459318.db2.gz YCGGLAIZALBRKG-UHFFFAOYSA-N 0 0 422.485 3.544 10 0 HHAERN O=C(NCc1ccc(F)cc1)C1CCN(c2ccnc(-c3ccc(F)cc3)n2)CC1 ZINC000096323130 568676240 /nfs/dbraw/zinc/67/62/40/568676240.db2.gz OWTIRKDAHVGTJU-UHFFFAOYSA-N 0 0 408.452 3.955 10 0 HHAERN O=C(NC1CCCCCCC1)[C@@H]1CCCN(C(=O)c2cc(-c3cccnc3)n[nH]2)C1 ZINC000096324733 568734253 /nfs/dbraw/zinc/73/42/53/568734253.db2.gz WLGWUMIYRZEFGS-GOSISDBHSA-N 0 0 409.534 3.553 10 0 HHAERN CCc1ccc(NC(=O)N2CCC(c3nc(CCNC(C)=O)cs3)CC2)cc1 ZINC000096372984 568740450 /nfs/dbraw/zinc/74/04/50/568740450.db2.gz QFKKOLAOPJJDMN-UHFFFAOYSA-N 0 0 400.548 3.796 10 0 HHAERN CCN(CC)c1nc(C(=O)Nc2ccc(OC)cc2OC)nc2nc(C)cc(C)c21 ZINC000096396820 568745458 /nfs/dbraw/zinc/74/54/58/568745458.db2.gz RIPBEXLKFAJJQX-UHFFFAOYSA-N 0 0 409.490 3.757 10 0 HHAERN CCC[C@H](C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3OCC)cn2)CC1 ZINC000022640128 568775002 /nfs/dbraw/zinc/77/50/02/568775002.db2.gz PUNYUSLYRKRECZ-SFHVURJKSA-N 0 0 424.545 3.817 10 0 HHAERN CNC(=O)Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(N3CCCCC3)n2)cc1 ZINC000261506694 568820775 /nfs/dbraw/zinc/82/07/75/568820775.db2.gz ACPAHUCASWYWAQ-UHFFFAOYSA-N 0 0 403.490 3.529 10 0 HHAERN O=C(NCc1ccco1)[C@@H](CSCc1ccccc1)N1Cc2ccccc2C1=O ZINC000005189894 568998603 /nfs/dbraw/zinc/99/86/03/568998603.db2.gz DIYWNMZENIEHQR-OAQYLSRUSA-N 0 0 406.507 3.854 10 0 HHAERN CC(C)C(=O)NCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952260 569064373 /nfs/dbraw/zinc/06/43/73/569064373.db2.gz BOMRZRJGFUZRBK-UHFFFAOYSA-N 0 0 411.509 3.786 10 0 HHAERN Cc1nc(-c2noc(-c3ccccc3)n2)cn1CC(=O)N1CCOc2ccc(C)cc21 ZINC000065250265 569206122 /nfs/dbraw/zinc/20/61/22/569206122.db2.gz YMVQPZJLWAIVCJ-UHFFFAOYSA-N 0 0 415.453 3.643 10 0 HHAERN Cc1ccc(NC(=O)NC2CCN(c3ccccc3C(=O)NCC3CC3)CC2)cc1 ZINC000037526360 569304192 /nfs/dbraw/zinc/30/41/92/569304192.db2.gz USVMIICHNXRMJU-UHFFFAOYSA-N 0 0 406.530 3.925 10 0 HHAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000048544604 569358490 /nfs/dbraw/zinc/35/84/90/569358490.db2.gz OXROCFDYPCCJIE-GOSISDBHSA-N 0 0 405.878 3.888 10 0 HHAERN COc1cc(OCCBr)ccc1[C@H]1C(C#N)=C(C)NC2=C1C(=O)CCC2 ZINC000048545563 569358560 /nfs/dbraw/zinc/35/85/60/569358560.db2.gz DFLPXJCPAKKKKR-IBGZPJMESA-N 0 0 417.303 3.960 10 0 HHAERN Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)Nc3ccc(-c4nccs4)cc3)C2)n1 ZINC000328604442 569417534 /nfs/dbraw/zinc/41/75/34/569417534.db2.gz JWAAEZINPQKMOU-AWEZNQCLSA-N 0 0 410.503 3.838 10 0 HHAERN Cn1nc(COCc2ccc(F)cc2Cl)c2c1CCN(C(=O)NC(C)(C)C)C2 ZINC000035527496 571313762 /nfs/dbraw/zinc/31/37/62/571313762.db2.gz KEXFMPAUTLLMQX-UHFFFAOYSA-N 0 0 408.905 3.796 10 0 HHAERN CCOC(=O)[C@@]1(O)CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960943 571314159 /nfs/dbraw/zinc/31/41/59/571314159.db2.gz HTVUYQPVCGBWCG-ZJSXRUAMSA-N 0 0 409.482 3.762 10 0 HHAERN COC[C@H]1Cc2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3 ZINC000014435186 291251752 /nfs/dbraw/zinc/25/17/52/291251752.db2.gz MMIPPOIFVHVHAK-JTUHZDRVSA-N 0 0 400.471 3.646 10 0 biogenic HHAERN Cc1ccc(NC(=O)C2CCN(c3cc(C(=O)N4CCCC4)ccn3)CC2)cc1C ZINC000033073797 132502183 /nfs/dbraw/zinc/50/21/83/132502183.db2.gz GOQDZARTFGBBLI-UHFFFAOYSA-N 0 0 406.530 3.790 10 0 HHAERN O=C(CCc1cnccn1)N1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012705913 558449834 /nfs/dbraw/zinc/44/98/34/558449834.db2.gz JUSOFZPMZOZDQG-GOSISDBHSA-N 0 0 404.470 3.547 10 0 HHAERN O=S(=O)(Cc1ccccc1)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000012714911 558454702 /nfs/dbraw/zinc/45/47/02/558454702.db2.gz BAFFHLKPJISPSB-SFHVURJKSA-N 0 0 403.454 3.648 10 0 HHAERN Cc1cccc(COC[C@@H]2CN(C(=O)[C@H](C)Oc3ccccc3Cl)CCO2)c1 ZINC000022347437 558482563 /nfs/dbraw/zinc/48/25/63/558482563.db2.gz HYOGWICDNCZSHG-HKUYNNGSSA-N 0 0 403.906 3.860 10 0 HHAERN Cc1cc(C)cc(C(=O)N[C@H](Cc2ccccc2)c2nnc(N3CCSCC3)o2)c1 ZINC000065209358 558655607 /nfs/dbraw/zinc/65/56/07/558655607.db2.gz PZSYDAAJFVBXBD-HXUWFJFHSA-N 0 0 422.554 3.953 10 0 HHAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)cs1 ZINC000039181245 558820044 /nfs/dbraw/zinc/82/00/44/558820044.db2.gz OLTXYYYQYFKGGJ-UHFFFAOYSA-N 0 0 414.321 3.872 10 0 HHAERN Cc1nn(C)cc1CN(C)C(=O)c1c(C)oc2c1CN(Cc1ccc(F)cc1)CC2 ZINC000065291984 558846809 /nfs/dbraw/zinc/84/68/09/558846809.db2.gz SGVVWVYENXOGSJ-UHFFFAOYSA-N 0 0 410.493 3.600 10 0 HHAERN CC(C)Cc1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O ZINC000725245636 559075581 /nfs/dbraw/zinc/07/55/81/559075581.db2.gz WSJYDUUNGRBJIR-UHFFFAOYSA-N 0 0 420.941 3.604 10 0 HHAERN CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccco3)C2)cc1 ZINC000004884552 559196645 /nfs/dbraw/zinc/19/66/45/559196645.db2.gz BOYIWXDFHIBCNF-LJQANCHMSA-N 0 0 409.467 3.643 10 0 HHAERN c1c(CC2(NCc3cnc4ccccc4c3)COC2)noc1COc1ccccc1 ZINC000072321940 560076426 /nfs/dbraw/zinc/07/64/26/560076426.db2.gz OCEREZJCSOAZAB-UHFFFAOYSA-N 0 0 401.466 3.903 10 0 biogenic HHAERN CC(C)CCN1C(=O)N(CC(C)C)C(=O)C12CC[NH+](Cc1ccc(O)cc1)CC2 ZINC000014743743 560759233 /nfs/dbraw/zinc/75/92/33/560759233.db2.gz VEAXTJJBVODIOC-UHFFFAOYSA-N 0 0 401.551 3.693 10 0 HHAERN COc1ccc(Cn2c3nnc(-c4ccc(OC)cc4)n3c3ccccc3c2=O)cc1 ZINC000006781227 568459191 /nfs/dbraw/zinc/45/91/91/568459191.db2.gz SBXIMBNUNASTDQ-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN CC(C)Cn1c2nnc(CCC(=O)NCCC3=CCCCC3)n2c2ccccc2c1=O ZINC000006803148 568459829 /nfs/dbraw/zinc/45/98/29/568459829.db2.gz ILPXDLKIKOTYNG-UHFFFAOYSA-N 0 0 421.545 3.640 10 0 HHAERN CC(C)C(=O)NCCc1csc([C@H]2CCCN(C(=O)c3cc4ccccc4[nH]3)C2)n1 ZINC000096309126 568723695 /nfs/dbraw/zinc/72/36/95/568723695.db2.gz YRXPSANCESKHHC-KRWDZBQOSA-N 0 0 424.570 3.959 10 0 HHAERN Cc1cccc(C(=O)Nc2cnc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000096399410 568747988 /nfs/dbraw/zinc/74/79/88/568747988.db2.gz RFYBYSVDGJHYHQ-UHFFFAOYSA-N 0 0 422.529 3.795 10 0 HHAERN COc1cc2[n-]c(=S)n(C3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000002974301 568832324 /nfs/dbraw/zinc/83/23/24/568832324.db2.gz SQGRYXAOZNBXFI-UHFFFAOYSA-N 0 0 411.527 3.913 10 0 HHAERN CCCNC(=O)NC[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1F ZINC000035804742 569060528 /nfs/dbraw/zinc/06/05/28/569060528.db2.gz FYQLUBJOVUHBPO-FQEVSTJZSA-N 0 0 415.509 3.652 10 0 HHAERN COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CN(C)C(=O)c2ccco2)cc1 ZINC000035946674 569067448 /nfs/dbraw/zinc/06/74/48/569067448.db2.gz SFHRQGCKWYZODQ-SFHVURJKSA-N 0 0 423.494 3.800 10 0 HHAERN CC[C@@H](C(=O)NC(C)C)n1c2cc(Cl)ccc2c(=O)n(-c2cccc(C)c2)c1=O ZINC000006800958 569128886 /nfs/dbraw/zinc/12/88/86/569128886.db2.gz OZIYMHQPOLRTKD-SFHVURJKSA-N 0 0 413.905 3.590 10 0 HHAERN Cc1ccc(C(=O)CSc2nnc(NC(=O)COCc3ccccc3)s2)cc1 ZINC000006836766 569150047 /nfs/dbraw/zinc/15/00/47/569150047.db2.gz UVMLTWZCVRRAAF-UHFFFAOYSA-N 0 0 413.524 3.977 10 0 HHAERN Cc1ccc([C@]2(O)c3ccccc3N(CC(=O)N(C)c3cccc(C)c3)C2=O)cc1 ZINC000065155188 569188062 /nfs/dbraw/zinc/18/80/62/569188062.db2.gz HKTKHEQCKQEJKG-VWLOTQADSA-N 0 0 400.478 3.549 10 0 HHAERN O=C(NCc1ccc2c(c1)OCO2)c1csc(-c2ccc(N3CCCCC3)nc2)n1 ZINC000065165359 569189508 /nfs/dbraw/zinc/18/95/08/569189508.db2.gz ZPFOAZUSYGQKDM-UHFFFAOYSA-N 0 0 422.510 3.854 10 0 HHAERN O=c1cc(CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606709 569418520 /nfs/dbraw/zinc/41/85/20/569418520.db2.gz SMQRKZJBNQJNCX-GOSISDBHSA-N 0 0 405.433 3.611 10 0 HHAERN O=C(Cc1ccccc1)N1C[C@@H](C(=O)NCc2ccc(F)cc2)[C@@H](c2ccccc2)C1 ZINC000036041266 571313860 /nfs/dbraw/zinc/31/38/60/571313860.db2.gz JSLPHUPWYWKWCE-DNQXCXABSA-N 0 0 416.496 3.927 10 0 HHAERN COC(=O)c1cc(CNC(=O)C2CCCCC2)cc(NC(=O)c2ccccc2OC)c1 ZINC000014991369 962619432 /nfs/dbraw/zinc/61/94/32/962619432.db2.gz WROUKGNITWCDRO-UHFFFAOYSA-N 0 0 424.497 3.931 10 0 HHAERN Cc1cc(Nc2cc(C)nc(N3CCC[C@H]3c3cc(-c4ccccn4)no3)n2)n[nH]1 ZINC000072317128 525304152 /nfs/dbraw/zinc/30/41/52/525304152.db2.gz KHGNDLZELXNRQC-KRWDZBQOSA-N 0 0 402.462 3.952 10 0 HHAERN COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1 ZINC000020579276 525965911 /nfs/dbraw/zinc/96/59/11/525965911.db2.gz LJVURLCUYJSEPH-UHFFFAOYSA-N 0 0 417.465 3.826 10 0 HHAERN COCCNC(=O)/C=C1/Sc2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000022647277 557492392 /nfs/dbraw/zinc/49/23/92/557492392.db2.gz ZYLAVXOWNDITCH-LDADJPATSA-N 0 0 402.903 3.625 10 0 HHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccccc2Cl)cc1 ZINC000020248569 558351580 /nfs/dbraw/zinc/35/15/80/558351580.db2.gz ZLIZYXVXCJCEFP-UHFFFAOYSA-N 0 0 419.978 3.880 10 0 HHAERN COC(=O)c1ccc(-c2cccc3c2O[C@@H](CNC(=O)CC2=CCCCC2)C3)nc1 ZINC000012330486 558385444 /nfs/dbraw/zinc/38/54/44/558385444.db2.gz NFMSCYHAWABRMK-LJQANCHMSA-N 0 0 406.482 3.845 10 0 HHAERN CCC(=O)NCCc1csc(C2CCN(C(=O)c3ccc(C)c(F)c3)CC2)n1 ZINC000065173396 558653412 /nfs/dbraw/zinc/65/34/12/558653412.db2.gz KLJXDPUPEGDLRD-UHFFFAOYSA-N 0 0 403.523 3.679 10 0 HHAERN CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)CS1 ZINC000017208593 558825857 /nfs/dbraw/zinc/82/58/57/558825857.db2.gz QSKMHYATCFHTBM-UHFFFAOYSA-N 0 0 400.554 3.952 10 0 HHAERN Cc1ccc(OCC(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1C ZINC000006215772 559081156 /nfs/dbraw/zinc/08/11/56/559081156.db2.gz RHRCCRAGKNKFEK-TXKCWOHGSA-N 0 0 419.477 3.823 10 0 HHAERN Cc1ccccc1[C@]1(CC(=O)N2CCC(C)CC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011870554 559264609 /nfs/dbraw/zinc/26/46/09/559264609.db2.gz LBNSZLSZYPUNAQ-SANMLTNESA-N 0 0 418.537 3.841 10 0 HHAERN Cc1c(C(=O)NCCc2ccc(Cl)cc2)nnn1-c1ccc(Br)cc1 ZINC000051318023 560858497 /nfs/dbraw/zinc/85/84/97/560858497.db2.gz SFGMDZWMOSIRSI-UHFFFAOYSA-N 0 0 419.710 3.964 10 0 HHAERN COc1ccc(OC)c(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000006781116 568459186 /nfs/dbraw/zinc/45/91/86/568459186.db2.gz YVCZAMNHGQXMFC-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccccn1)[C@H](c1cccs1)N(C)C2=O ZINC000002459409 568771140 /nfs/dbraw/zinc/77/11/40/568771140.db2.gz JPBVSBUOZTZROK-PMACEKPBSA-N 0 0 423.494 3.710 10 0 HHAERN Cc1ccc(C)c(CN(Cc2nc(C(=O)N3CCN(C)CC3)co2)[C@@H](C)C(C)C)c1 ZINC000036065563 569085863 /nfs/dbraw/zinc/08/58/63/569085863.db2.gz YPUMHYIQZAFNEA-FQEVSTJZSA-N 0 0 412.578 3.726 10 0 HHAERN CCC(=O)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)CC(C)C ZINC000006775698 569118944 /nfs/dbraw/zinc/11/89/44/569118944.db2.gz XFFDLYYRSBDNHE-JOCHJYFZSA-N 0 0 401.938 3.968 10 0 HHAERN CCN(CC)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036250117 569119227 /nfs/dbraw/zinc/11/92/27/569119227.db2.gz ZYAOYQUDPNDGGT-HXUWFJFHSA-N 0 0 405.970 3.525 10 0 HHAERN COc1ccccc1C1=NO[C@H](CN(Cc2ccc(F)cc2F)C(=O)C2CC2)C1 ZINC000006873220 569162331 /nfs/dbraw/zinc/16/23/31/569162331.db2.gz HPKKNHJAMABVJJ-KRWDZBQOSA-N 0 0 400.425 3.905 10 0 HHAERN CCCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3C2CC2)CC1 ZINC000065241466 569204220 /nfs/dbraw/zinc/20/42/20/569204220.db2.gz XLQZRUWJZKJQNG-UHFFFAOYSA-N 0 0 422.554 3.523 10 0 HHAERN COc1cccc(Oc2cc(N3CCN(C(=O)c4ccccc4)[C@H](C)C3)ncn2)c1 ZINC000037342182 569261074 /nfs/dbraw/zinc/26/10/74/569261074.db2.gz DYBCWGDWSWQJRE-QGZVFWFLSA-N 0 0 404.470 3.628 10 0 HHAERN CCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3Cl)n2)C1 ZINC000037427242 569298699 /nfs/dbraw/zinc/29/86/99/569298699.db2.gz SEWOQUOGAJOKAK-CYBMUJFWSA-N 0 0 406.939 3.919 10 0 HHAERN COc1cc(OCCBr)ccc1[C@@H]1C(C#N)=C(C)NC2=C1C(=O)CCC2 ZINC000048545565 569358543 /nfs/dbraw/zinc/35/85/43/569358543.db2.gz DFLPXJCPAKKKKR-LJQANCHMSA-N 0 0 417.303 3.960 10 0 HHAERN CCc1nnc(OCC(=O)NCc2ccc(Cl)cc2)c2cc3cc(F)ccc3n21 ZINC000008913741 569390960 /nfs/dbraw/zinc/39/09/60/569390960.db2.gz RSBPKCGFAICQFB-UHFFFAOYSA-N 0 0 412.852 3.933 10 0 HHAERN O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485620 571132506 /nfs/dbraw/zinc/13/25/06/571132506.db2.gz GZJVSVUNLWLUDP-QFIPXVFZSA-N 0 0 423.538 3.664 10 0 HHAERN FC(F)(F)c1ccnc(N2CCC3(C[C@H]3c3nc(-c4cccnc4)no3)CC2)n1 ZINC000069842866 571246623 /nfs/dbraw/zinc/24/66/23/571246623.db2.gz ROMJFELAACEJDN-ZDUSSCGKSA-N 0 0 402.380 3.715 10 0 HHAERN CCOc1sc2nc(C)n(CC(=O)Nc3cc(Cl)ccc3OC)c(=O)c2c1C ZINC000009776778 571285020 /nfs/dbraw/zinc/28/50/20/571285020.db2.gz CCZCLJBZFYPJSF-UHFFFAOYSA-N 0 0 421.906 3.774 10 0 HHAERN O=C(Cc1ccccc1)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)C1 ZINC000036041269 571313930 /nfs/dbraw/zinc/31/39/30/571313930.db2.gz JSLPHUPWYWKWCE-ZEQRLZLVSA-N 0 0 416.496 3.927 10 0 HHAERN O=C(NCCc1nc2cccnc2n1Cc1ccccc1)Nc1ccc2c(c1)OCO2 ZINC000033025444 571315831 /nfs/dbraw/zinc/31/58/31/571315831.db2.gz PSKXFDNLUYCDJN-UHFFFAOYSA-N 0 0 415.453 3.573 10 0 HHAERN O=C(NCCCn1c2ncccc2nc1-c1ccncc1)NCc1ccc(F)cc1 ZINC000033025686 571315859 /nfs/dbraw/zinc/31/58/59/571315859.db2.gz JBQYXRQPVIXHFC-UHFFFAOYSA-N 0 0 404.449 3.522 10 0 HHAERN COc1ccc(CN2CCN(c3cc(C)c4ccc(=O)cc-4[nH]3)CC2)c(OC)c1OC ZINC000004961180 132296929 /nfs/dbraw/zinc/29/69/29/132296929.db2.gz AOCOVSOUQBUVEW-UHFFFAOYSA-N 0 0 423.513 3.597 10 0 HHAERN CCC(C)(C)NC(=O)CN(C(=O)c1ccc(N2CCCC2)nc1)c1ccc(F)cc1 ZINC000020121507 517532516 /nfs/dbraw/zinc/53/25/16/517532516.db2.gz FFXUQBVUOFXLFY-UHFFFAOYSA-N 0 0 412.509 3.773 10 0 HHAERN COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)cc1Cl ZINC000020258698 524663081 /nfs/dbraw/zinc/66/30/81/524663081.db2.gz ZBRSOIIILUIHKL-UHFFFAOYSA-N 0 0 423.966 3.863 10 0 HHAERN O=C(Nc1cc(-n2cnnn2)ccc1N1CCCC1)c1ccccc1C(F)(F)F ZINC000045961358 527100876 /nfs/dbraw/zinc/10/08/76/527100876.db2.gz CYSRJVMQTSPOBW-UHFFFAOYSA-N 0 0 402.380 3.534 10 0 HHAERN O=C(NC1CCCCC1)N1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1 ZINC000034904900 557473020 /nfs/dbraw/zinc/47/30/20/557473020.db2.gz LTZDCXUENSLAOG-UHFFFAOYSA-N 0 0 403.914 3.550 10 0 HHAERN CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000012653718 558444303 /nfs/dbraw/zinc/44/43/03/558444303.db2.gz DKZPDNPWKHTWCC-FZPZUOBXSA-N 0 0 414.498 3.941 10 0 HHAERN COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)CCC(=O)NC1CCC(C)CC1 ZINC000064866608 558533507 /nfs/dbraw/zinc/53/35/07/558533507.db2.gz BTKHLJSRGRTZOF-UHFFFAOYSA-N 0 0 420.531 3.517 10 0 HHAERN CC(C)Oc1cccc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[n-]2)c1 ZINC000034764495 558783820 /nfs/dbraw/zinc/78/38/20/558783820.db2.gz YRURFEQKRRANAA-UHFFFAOYSA-N 0 0 420.513 3.713 10 0 HHAERN C[C@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1cccc2c1CCCC2 ZINC000033039759 558869025 /nfs/dbraw/zinc/86/90/25/558869025.db2.gz RBIVOINFNJCKAI-HNNXBMFYSA-N 0 0 407.445 3.656 10 0 HHAERN Cc1cccc(Cc2nc3c(c(=O)[nH]2)CN(C(=O)Nc2cccc(Cl)c2)CC3)c1 ZINC000004754679 559050947 /nfs/dbraw/zinc/05/09/47/559050947.db2.gz SDQKVRPYVJWALK-UHFFFAOYSA-N 0 0 408.889 3.913 10 0 HHAERN C[N@H+](CC(=O)[O-])[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240435 559056256 /nfs/dbraw/zinc/05/62/56/559056256.db2.gz GAXUJNLBAGSCAX-KRWDZBQOSA-N 0 0 408.498 3.806 10 0 HHAERN Cc1nn(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2cc3sccc3n21 ZINC000005109212 559246911 /nfs/dbraw/zinc/24/69/11/559246911.db2.gz ZGVUVIAMYGPJQT-IJEWVQPXSA-N 0 0 400.548 3.740 10 0 HHAERN O=C(Oc1cccc2cccnc21)c1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004145964 560893118 /nfs/dbraw/zinc/89/31/18/560893118.db2.gz HAFGRFNXOHNRNL-JWWGGVBKSA-N 0 0 412.445 3.990 10 0 HHAERN CC(=O)NCCc1csc(C2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1 ZINC000096372983 568740538 /nfs/dbraw/zinc/74/05/38/568740538.db2.gz ABJQVAVMNODHRQ-UHFFFAOYSA-N 0 0 406.939 3.887 10 0 HHAERN O=C([C@@H]1CCC(=O)N(CC2CCCCC2)C1)N1CCOc2ccc(Cl)cc2C1 ZINC000012747544 568933449 /nfs/dbraw/zinc/93/34/49/568933449.db2.gz TXIYEIOJPRRPBM-QGZVFWFLSA-N 0 0 404.938 3.880 10 0 HHAERN Cc1ccc([C@H]2c3cccn3CCN2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1 ZINC000035829909 569061883 /nfs/dbraw/zinc/06/18/83/569061883.db2.gz UZYJENBAYAXNSA-QFIPXVFZSA-N 0 0 410.562 3.947 10 0 HHAERN COCCOc1nc(-c2cccs2)n(-c2ccc(NC(=O)c3ccco3)cc2)n1 ZINC000006776040 569119063 /nfs/dbraw/zinc/11/90/63/569119063.db2.gz MCHOAQHWERJJQB-UHFFFAOYSA-N 0 0 410.455 3.866 10 0 HHAERN O=C(N[C@H](c1nnc(N2CCCC2)o1)c1ccccc1)c1cc(F)ccc1Cl ZINC000065209477 569195533 /nfs/dbraw/zinc/19/55/33/569195533.db2.gz HMECRPJSFGYBSE-KRWDZBQOSA-N 0 0 400.841 3.982 10 0 HHAERN COc1cc(OC)cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@H](C)C2=O)c1 ZINC000037521771 569303040 /nfs/dbraw/zinc/30/30/40/569303040.db2.gz MEACRWUGVBAPHW-GFCCVEGCSA-N 0 0 423.296 3.888 10 0 HHAERN COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1 ZINC000015825061 571264372 /nfs/dbraw/zinc/26/43/72/571264372.db2.gz MKKHHWAQTMNBMI-UHFFFAOYSA-N 0 0 418.501 3.891 10 0 HHAERN O=C([O-])[C@@H](CC[NH+]1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000723470153 571317586 /nfs/dbraw/zinc/31/75/86/571317586.db2.gz ZULPIZNCNWINEL-JOCHJYFZSA-N 0 0 408.498 3.854 10 0 HHAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@H](C)[C@H]2O ZINC000015262538 291253514 /nfs/dbraw/zinc/25/35/14/291253514.db2.gz GWDFJIBHVSYXQL-AVCJSFLBSA-N 0 0 416.470 3.978 10 0 biogenic,in-vitro HHAERN O=C(N[C@H]1CCN2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1)C1CCCC1 ZINC000015709335 291258945 /nfs/dbraw/zinc/25/89/45/291258945.db2.gz NHKXEOHAABEBRM-LRDDRELGSA-N 0 0 410.301 3.599 10 0 HHAERN COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H]2CCCC[C@@H]2C)c1 ZINC000004575620 132279074 /nfs/dbraw/zinc/27/90/74/132279074.db2.gz LWARLWXGJKLYNO-FCORRRHLSA-N 0 0 409.486 3.587 10 0 HHAERN O=C(Nc1cccc(F)c1)[C@@H]1CCCN(c2ncnc3nn(-c4ccccc4)cc32)C1 ZINC000032944448 527351886 /nfs/dbraw/zinc/35/18/86/527351886.db2.gz SQUJCKXZVSWWCF-MRXNPFEDSA-N 0 0 416.460 3.810 10 0 HHAERN COc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N(C)Cc4ccc(F)cc4)C3)nc2c1 ZINC000012200839 536964082 /nfs/dbraw/zinc/96/40/82/536964082.db2.gz KQBHWPUIHVJTCU-GOSISDBHSA-N 0 0 422.504 3.961 10 0 HHAERN Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1nnnn1-c1ccccc1 ZINC000001035799 557150532 /nfs/dbraw/zinc/15/05/32/557150532.db2.gz JGLJQQSRRHXEMC-UHFFFAOYSA-N 0 0 410.890 3.969 10 0 HHAERN COc1ccc(-c2nc3s/c(=C/c4ccc(C(C)C)cc4)c(=O)n3n2)cc1OC ZINC000002438236 557347485 /nfs/dbraw/zinc/34/74/85/557347485.db2.gz XLRQKKXWIFYKDV-YBFXNURJSA-N 0 0 407.495 3.506 10 0 HHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C)c(C)c2)cc1 ZINC000020394775 558359594 /nfs/dbraw/zinc/35/95/94/558359594.db2.gz VVABXBIUADYTKR-UHFFFAOYSA-N 0 0 413.587 3.843 10 0 HHAERN COc1ccc(C(=O)N2CCN(c3cc(Oc4ccccc4C)ncn3)C[C@@H]2C)cc1 ZINC000037623452 558806061 /nfs/dbraw/zinc/80/60/61/558806061.db2.gz UBJBHYCIKLTOOI-SFHVURJKSA-N 0 0 418.497 3.937 10 0 HHAERN O=c1/c(=C\c2ccccc2Br)sc2nc(-c3ccccc3Cl)nn12 ZINC000048513267 558845656 /nfs/dbraw/zinc/84/56/56/558845656.db2.gz RNNRAQSGKZYTIT-NTEUORMPSA-N 0 0 418.703 3.782 10 0 HHAERN Cc1ccc2nc(-c3cn[nH]c3)cc(C(=O)N3CCC(Cn4cccn4)CC3)c2c1 ZINC000067769825 558992693 /nfs/dbraw/zinc/99/26/93/558992693.db2.gz VAZDVKBHFIAMOM-UHFFFAOYSA-N 0 0 400.486 3.682 10 0 HHAERN CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)c(-c2cccc(F)c2)cn1C ZINC000023335861 559172357 /nfs/dbraw/zinc/17/23/57/559172357.db2.gz PYWPFTBTFVKXCM-LJQANCHMSA-N 0 0 424.428 3.786 10 0 HHAERN O=C1C=Cc2ccccc2[C@H]2CCNC(=O)C[C@H](c3ccccc3)NCCCCN12 ZINC000004098799 560196161 /nfs/dbraw/zinc/19/61/61/560196161.db2.gz DKCWAFAXQGAJSD-DHIUTWEWSA-N 0 0 403.526 3.604 10 0 in-vitro HHAERN CCN(CC)c1ccc(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)c1 ZINC000020491846 568614742 /nfs/dbraw/zinc/61/47/42/568614742.db2.gz BDPVCKVFBJUWOB-UHFFFAOYSA-N 0 0 423.922 3.626 10 0 HHAERN O=C(C[C@H](CCc1ccccc1)c1c[nH]c2ccccc21)NCCN1CCOCC1 ZINC000096275514 568714528 /nfs/dbraw/zinc/71/45/28/568714528.db2.gz FLEXUNLNCIYZGH-NRFANRHFSA-N 0 0 405.542 3.723 10 0 HHAERN CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1)C(=O)c1ccco1 ZINC000096279492 568717442 /nfs/dbraw/zinc/71/74/42/568717442.db2.gz BMGIXCKXRHGFJN-KRWDZBQOSA-N 0 0 411.458 3.930 10 0 HHAERN CCOc1ccccc1CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015773983 568998762 /nfs/dbraw/zinc/99/87/62/568998762.db2.gz CLXBLNHHZPIGLQ-QFIPXVFZSA-N 0 0 400.478 3.973 10 0 HHAERN COc1cccc(C(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1 ZINC000064819100 569101846 /nfs/dbraw/zinc/10/18/46/569101846.db2.gz KWCARCBRRFOORW-UHFFFAOYSA-N 0 0 416.403 3.620 10 0 HHAERN CCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310956 569132089 /nfs/dbraw/zinc/13/20/89/569132089.db2.gz CAENWUWFKADXJE-QFIPXVFZSA-N 0 0 414.594 3.997 10 0 HHAERN Cc1nn(-c2ccccc2)c2nc(N3CCN(C(=O)c4cccs4)CC3)sc12 ZINC000065297166 569219029 /nfs/dbraw/zinc/21/90/29/569219029.db2.gz FHNHGKBJNFICTA-UHFFFAOYSA-N 0 0 409.540 3.814 10 0 HHAERN O=C(NCc1cnn(-c2ccc(F)cc2F)c1)C1=Cc2cc(Cl)ccc2OC1 ZINC000089769643 569263650 /nfs/dbraw/zinc/26/36/50/569263650.db2.gz RIQUJBCNRBFMKW-UHFFFAOYSA-N 0 0 401.800 3.896 10 0 HHAERN CCOc1ccc(-n2cc(C(=O)NC(C)C)c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000003660469 571316263 /nfs/dbraw/zinc/31/62/63/571316263.db2.gz IXFWQQRMCYJLCH-UHFFFAOYSA-N 0 0 410.470 3.545 10 0 HHAERN CCOC(=O)c1nn(Cc2ccccc2)c2c1CN(Cc1ccc(OC)cc1)CC2 ZINC000014747701 962568085 /nfs/dbraw/zinc/56/80/85/962568085.db2.gz MSQHNDJAGWVIAF-UHFFFAOYSA-N 0 0 405.498 3.675 10 0 HHAERN Cc1nc(-c2cccc(F)c2)nc(N2CCN(C(=O)COc3ccccc3)CC2)c1C ZINC000006739541 132314339 /nfs/dbraw/zinc/31/43/39/132314339.db2.gz CMVWZLVPRGOOQO-UHFFFAOYSA-N 0 0 420.488 3.627 10 0 HHAERN Cc1nn2c(ncc(C(=O)N3CCN(c4ccccc4)CC3)c2C)c1-c1ccccc1 ZINC000008603278 132331491 /nfs/dbraw/zinc/33/14/91/132331491.db2.gz LVEXLHUDYHBUPN-UHFFFAOYSA-N 0 0 411.509 3.976 10 0 HHAERN CSCCCNC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012385165 132359392 /nfs/dbraw/zinc/35/93/92/132359392.db2.gz BWPXROMMKDCWEN-UHFFFAOYSA-N 0 0 410.587 3.718 10 0 HHAERN O=C(Nc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc1)C1CCCCC1 ZINC000034680618 132794795 /nfs/dbraw/zinc/79/47/95/132794795.db2.gz YJYOLXRMCGVEKO-UHFFFAOYSA-N 0 0 410.493 3.702 10 0 HHAERN CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F ZINC000245231872 524001197 /nfs/dbraw/zinc/00/11/97/524001197.db2.gz LMIJBROYIJMKEI-WNMQOVRZSA-N 0 0 410.396 3.800 10 0 HHAERN Cc1nn(C)c2nc(OCC(=O)NCc3ccccc3Cl)cc(C(F)(F)F)c12 ZINC000045991390 527684083 /nfs/dbraw/zinc/68/40/83/527684083.db2.gz QHEYTHDCLKKRCS-UHFFFAOYSA-N 0 0 412.799 3.644 10 0 HHAERN CCOC(=O)c1cc(C2CC2)n(C2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)n1 ZINC000022627837 557115040 /nfs/dbraw/zinc/11/50/40/557115040.db2.gz BZPDWYLWBQWBJE-MRXNPFEDSA-N 0 0 411.502 3.568 10 0 HHAERN COc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C1 ZINC000011664118 558267536 /nfs/dbraw/zinc/26/75/36/558267536.db2.gz BOEWBOUQRYKJBM-HNNXBMFYSA-N 0 0 407.445 3.960 10 0 HHAERN O=C([C@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@@H](O)c2cccs2)CC1 ZINC000011839786 558286204 /nfs/dbraw/zinc/28/62/04/558286204.db2.gz IYSOLTLIDNKZKQ-UYAOXDASSA-N 0 0 402.491 3.547 10 0 HHAERN O=C1CN(Cc2c(F)cccc2Cl)C[C@@H](OCC2CC2)CN1Cc1cccnc1 ZINC000014750225 558670646 /nfs/dbraw/zinc/67/06/46/558670646.db2.gz ZRQSZRMQLRADAM-GOSISDBHSA-N 0 0 417.912 3.514 10 0 HHAERN O=C([O-])C[N@H+](CC1CC1)C1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000725240829 559067738 /nfs/dbraw/zinc/06/77/38/559067738.db2.gz HCXVHKSZDAUBHL-UHFFFAOYSA-N 0 0 420.509 3.853 10 0 HHAERN Cc1ccc(OCC(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1C ZINC000006215769 559081158 /nfs/dbraw/zinc/08/11/58/559081158.db2.gz RHRCCRAGKNKFEK-XFDIAKHOSA-N 0 0 419.477 3.823 10 0 HHAERN CCCCn1c(CN(C)Cc2ccccn2)cnc1S(=O)(=O)C1CCCCC1 ZINC000015067055 568749033 /nfs/dbraw/zinc/74/90/33/568749033.db2.gz VBEDEZAVXWYRCO-UHFFFAOYSA-N 0 0 404.580 3.817 10 0 HHAERN O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1 ZINC000021867513 568755834 /nfs/dbraw/zinc/75/58/34/568755834.db2.gz OWHVUOPORZLOFU-UHFFFAOYSA-N 0 0 413.412 3.719 10 0 HHAERN COc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NC4CCCCC4)cc23)cc1 ZINC000021867702 568755835 /nfs/dbraw/zinc/75/58/35/568755835.db2.gz XJQOALAQPYOUCG-UHFFFAOYSA-N 0 0 417.469 3.721 10 0 HHAERN CCOc1ccc(CNC(=O)[C@H]2CCCN(c3nc4ccccc4o3)C2)cc1OC ZINC000002912591 568816011 /nfs/dbraw/zinc/81/60/11/568816011.db2.gz WMPGTUIZMAOJNK-KRWDZBQOSA-N 0 0 409.486 3.768 10 0 HHAERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)cc3)c2)C1 ZINC000003031336 568844745 /nfs/dbraw/zinc/84/47/45/568844745.db2.gz JYDWKMZMQBHYEJ-OKILXGFUSA-N 0 0 408.470 3.884 10 0 HHAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)cc3)c2)C1 ZINC000003031338 568844749 /nfs/dbraw/zinc/84/47/49/568844749.db2.gz JYDWKMZMQBHYEJ-ZIAGYGMSSA-N 0 0 408.470 3.884 10 0 HHAERN Brc1cccc(-c2nc3ccccc3c(NCCN3CCOCC3)n2)c1 ZINC000035805821 569060614 /nfs/dbraw/zinc/06/06/14/569060614.db2.gz ISVREPDZLKPNDV-UHFFFAOYSA-N 0 0 413.319 3.803 10 0 HHAERN CCC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(OC)cc1 ZINC000035805525 569060617 /nfs/dbraw/zinc/06/06/17/569060617.db2.gz QGBJIWUQFQAQJW-GYCJOSAFSA-N 0 0 412.530 3.727 10 0 HHAERN Cc1ccc(CN(Cc2nc(C(=O)N3CCOCC3)co2)Cc2ccccc2)c(C)c1 ZINC000036082912 569087317 /nfs/dbraw/zinc/08/73/17/569087317.db2.gz HVUMGWOXLNBMJO-UHFFFAOYSA-N 0 0 419.525 3.966 10 0 HHAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(OC)c(OC)c1 ZINC000048544606 569358486 /nfs/dbraw/zinc/35/84/86/569358486.db2.gz OXROCFDYPCCJIE-SFHVURJKSA-N 0 0 405.878 3.888 10 0 HHAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1Br ZINC000048545792 569358688 /nfs/dbraw/zinc/35/86/88/569358688.db2.gz NBIQLKKAADFYHM-HNNXBMFYSA-N 0 0 405.292 3.621 10 0 HHAERN NC(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608548 569419626 /nfs/dbraw/zinc/41/96/26/569419626.db2.gz ZNVXCLNQVIZSHR-CYBMUJFWSA-N 0 0 411.487 3.525 10 0 HHAERN CCCCNC(=O)N[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@@H](C)CC ZINC000035725006 571313675 /nfs/dbraw/zinc/31/36/75/571313675.db2.gz AWTOQUCTGPFBQY-XJKSGUPXSA-N 0 0 419.551 3.666 10 0 HHAERN O=C(NCc1ccco1)c1csc(CN2CCN(c3ccccc3Cl)CC2)n1 ZINC000034685290 571316389 /nfs/dbraw/zinc/31/63/89/571316389.db2.gz JNBIXIKIOPHNPZ-UHFFFAOYSA-N 0 0 416.934 3.642 10 0 HHAERN Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(Cl)n1 ZINC000028376553 581092816 /nfs/dbraw/zinc/09/28/16/581092816.db2.gz BFIIANMKQVNCOV-UHFFFAOYSA-N 0 0 424.892 3.666 10 0 HHAERN CCOC(=O)c1nn(CCCc2cccnc2)c2c1CN(Cc1ccc(C)o1)CC2 ZINC000014538835 962525221 /nfs/dbraw/zinc/52/52/21/962525221.db2.gz ALQZNKSLPNWKOE-UHFFFAOYSA-N 0 0 408.502 3.547 10 0 HHAERN CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)C4CCCCC4)CO[C@H]23)cc1 ZINC000006137743 291248420 /nfs/dbraw/zinc/24/84/20/291248420.db2.gz IGNGNSNFTTVEGK-DOIPELPJSA-N 0 0 416.518 3.590 10 0 biogenic HHAERN COc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)c(OC)c1 ZINC000003649718 132267651 /nfs/dbraw/zinc/26/76/51/132267651.db2.gz VGMASOSECIFENZ-UHFFFAOYSA-N 0 0 407.470 3.649 10 0 HHAERN CCc1nc2cccnc2n1-c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000006900728 132320184 /nfs/dbraw/zinc/32/01/84/132320184.db2.gz FIZZSHJFEOXQGF-UHFFFAOYSA-N 0 0 411.509 3.945 10 0 HHAERN COc1cc2c(=O)[nH]c3c(C(=O)NCc4ccco4)sc(=S)n3c2cc1OC ZINC000032946475 522990874 /nfs/dbraw/zinc/99/08/74/522990874.db2.gz GKZVGECYWVGDIX-UHFFFAOYSA-N 0 0 417.468 3.524 10 0 HHAERN CC1CCN(c2nnc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)CC1 ZINC000034837885 535287521 /nfs/dbraw/zinc/28/75/21/535287521.db2.gz FPHMRVIIVYOILP-UHFFFAOYSA-N 0 0 404.470 3.525 10 0 HHAERN COc1ccccc1OCc1nnc2n1N(Cc1ccc(C(C)C)cc1)C(=O)CS2 ZINC000034809983 557463756 /nfs/dbraw/zinc/46/37/56/557463756.db2.gz MVMWSTAUESEQDH-UHFFFAOYSA-N 0 0 424.526 3.760 10 0 HHAERN COc1ccc(CCNC(=O)[C@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)cc1OC ZINC000034917736 557483090 /nfs/dbraw/zinc/48/30/90/557483090.db2.gz YKTDYBSHVKNADH-IBGZPJMESA-N 0 0 410.514 3.539 10 0 HHAERN COc1cccc(CN(Cc2ccccc2)C(=S)NC[C@@H]2CCCO2)c1OC ZINC000006248758 557696281 /nfs/dbraw/zinc/69/62/81/557696281.db2.gz OYCRCYKROXRHKX-IBGZPJMESA-N 0 0 400.544 3.760 10 0 HHAERN O=C(c1cnn2ccc(C3CCN(C(=O)C4CCCC4)CC3)cc12)N1CCCCC1 ZINC000065315672 558260071 /nfs/dbraw/zinc/26/00/71/558260071.db2.gz CYOLCLXJVLPEQZ-UHFFFAOYSA-N 0 0 408.546 3.857 10 0 HHAERN COc1cccc(CC2=NO[C@@H](C(=O)NCc3ccc(C(F)(F)F)cc3F)C2)c1 ZINC000012207941 558353300 /nfs/dbraw/zinc/35/33/00/558353300.db2.gz KCICCJKCJBSZGH-GOSISDBHSA-N 0 0 410.367 3.857 10 0 HHAERN Cc1cccc(COC[C@H]2CN(C(=O)[C@@H](C)Oc3ccccc3Cl)CCO2)c1 ZINC000022347422 558482456 /nfs/dbraw/zinc/48/24/56/558482456.db2.gz HYOGWICDNCZSHG-IEBWSBKVSA-N 0 0 403.906 3.860 10 0 HHAERN OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1 ZINC000013371570 558530974 /nfs/dbraw/zinc/53/09/74/558530974.db2.gz NJEJAQAZBITKET-NXCFDTQHSA-N 0 0 422.521 3.727 10 0 HHAERN O=C1CN(Cc2c(F)cccc2Cl)C[C@H](OCC2CC2)CN1Cc1cccnc1 ZINC000014750227 558670548 /nfs/dbraw/zinc/67/05/48/558670548.db2.gz ZRQSZRMQLRADAM-SFHVURJKSA-N 0 0 417.912 3.514 10 0 HHAERN CN1C(=O)C[C@@](CC(=O)N2CCC(c3ccccc3)CC2)(c2ccccc2Cl)C1=O ZINC000014880184 558675718 /nfs/dbraw/zinc/67/57/18/558675718.db2.gz STKKKWHARDJLFG-XMMPIXPASA-N 0 0 424.928 3.763 10 0 HHAERN Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(C(=O)Nc1ccccc1Cl)C2 ZINC000035482151 558792686 /nfs/dbraw/zinc/79/26/86/558792686.db2.gz CKBICZIUQCUSCY-UHFFFAOYSA-N 0 0 423.904 3.594 10 0 HHAERN COc1ccc(Cl)cc1-c1nc2s/c(=C\c3c(F)cccc3Cl)c(=O)n2n1 ZINC000048513275 558845651 /nfs/dbraw/zinc/84/56/51/558845651.db2.gz NHQPRAJPGDDSEV-NVNXTCNLSA-N 0 0 422.268 3.820 10 0 HHAERN CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3c2CC=C3)ccn1 ZINC000077313248 559001124 /nfs/dbraw/zinc/00/11/24/559001124.db2.gz GGYMVYJGAZCTKK-UHFFFAOYSA-N 0 0 407.861 3.777 10 0 in-vitro HHAERN Cc1nc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(Cl)cc3)cc2)no1 ZINC000033269334 559031361 /nfs/dbraw/zinc/03/13/61/559031361.db2.gz INSOFDOCSKTHPN-IBGZPJMESA-N 0 0 424.888 3.619 10 0 HHAERN CC(C)CN(C[C@H]1CN(C(=O)Nc2ccccc2)CCO1)C(=O)c1cccc(F)c1 ZINC000037610736 559255369 /nfs/dbraw/zinc/25/53/69/559255369.db2.gz FULZTHLMEKHNHN-OAQYLSRUSA-N 0 0 413.493 3.857 10 0 HHAERN C[C@]12NC(=S)N[C@H](c3cc(Cl)ccc3O1)[C@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000004598571 560546109 /nfs/dbraw/zinc/54/61/09/560546109.db2.gz RZEMBFRZQXCUFQ-DAYGRLMNSA-N 0 0 408.310 3.876 10 0 HHAERN CCOC1(c2nc([C@H]3CCCO3)no2)CCN(Cc2cccc(C(C)C)n2)CC1 ZINC000583615212 560776013 /nfs/dbraw/zinc/77/60/13/560776013.db2.gz WWNDMRNBOPTRCY-LJQANCHMSA-N 0 0 400.523 3.967 10 0 HHAERN Cc1ccccc1[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)C1 ZINC000012053365 560887883 /nfs/dbraw/zinc/88/78/83/560887883.db2.gz KWXKHPVHPDNKSR-CJAUYULYSA-N 0 0 422.500 3.557 10 0 HHAERN Cc1ccccc1[C@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)C1 ZINC000012053369 560887924 /nfs/dbraw/zinc/88/79/24/560887924.db2.gz KWXKHPVHPDNKSR-BVZFJXPGSA-N 0 0 422.500 3.557 10 0 HHAERN COC(=O)c1c(NC(C)=O)c2c(C)c(C)sc2n1CC(=O)N(C)c1ccccc1 ZINC000021161153 568674476 /nfs/dbraw/zinc/67/44/76/568674476.db2.gz VFYCWSRHPPRGOE-UHFFFAOYSA-N 0 0 413.499 3.728 10 0 HHAERN CCC(=O)NCCc1csc(C2CCN(C(=O)Nc3cccc(C)c3)CC2)n1 ZINC000096372998 568740528 /nfs/dbraw/zinc/74/05/28/568740528.db2.gz XGNISMHSMCDCRM-UHFFFAOYSA-N 0 0 400.548 3.932 10 0 HHAERN O=C(Oc1cccc2cccnc21)c1cccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004145966 568877968 /nfs/dbraw/zinc/87/79/68/568877968.db2.gz NOXSIHCPYGBFGD-LPTDTENNSA-N 0 0 412.445 3.990 10 0 HHAERN O=C(NCc1cccs1)c1ccc2c(=O)[nH]c3c(-c4ccccc4F)nnn3c2c1 ZINC000015860929 569015381 /nfs/dbraw/zinc/01/53/81/569015381.db2.gz NYJMOQUHROBGJJ-UHFFFAOYSA-N 0 0 419.441 3.781 10 0 HHAERN Cc1ccc(C)c(NC(=O)[C@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c1 ZINC000064928540 569123607 /nfs/dbraw/zinc/12/36/07/569123607.db2.gz HROPYLLAGJYEGG-SFHVURJKSA-N 0 0 420.488 3.844 10 0 HHAERN CC(C)NC(=O)c1ccc(NC(=O)[C@H]2CCO[C@@H]2c2cnn(-c3ccccc3)c2)cc1 ZINC000328603137 569416791 /nfs/dbraw/zinc/41/67/91/569416791.db2.gz FATMBKXDRIWFTL-FCHUYYIVSA-N 0 0 418.497 3.727 10 0 HHAERN CCCN(C)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)[C@@H](CC)c2ccccc2)CC1 ZINC000036250794 571313853 /nfs/dbraw/zinc/31/38/53/571313853.db2.gz PPQBVIUSJZPDRM-XZOQPEGZSA-N 0 0 413.606 3.752 10 0 HHAERN Cc1ccsc1CN1CCc2nc(N3CCN(c4ccc(F)cc4)CC3)ncc2C1 ZINC000021640423 571315010 /nfs/dbraw/zinc/31/50/10/571315010.db2.gz ULADSFDOVPXHJW-UHFFFAOYSA-N 0 0 423.561 3.871 10 0 HHAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)[C@@H]2O ZINC000015262532 291253554 /nfs/dbraw/zinc/25/35/54/291253554.db2.gz GWDFJIBHVSYXQL-ZKTNFTSUSA-N 0 0 416.470 3.978 10 0 biogenic,in-vitro HHAERN Cc1ccc2c(C)nc(N3CCC[C@H](C(=O)N(CC4CC4)C[C@@H]4CCCO4)C3)nc2c1 ZINC000012202450 132356776 /nfs/dbraw/zinc/35/67/76/132356776.db2.gz SLPUODFLPUMGEM-SFTDATJTSA-N 0 0 422.573 3.881 10 0 HHAERN Brc1cc2c(I)[nH]nc2c(Br)c1 ZINC000089196828 518205891 /nfs/dbraw/zinc/20/58/91/518205891.db2.gz ZIYLUJLIQSNNLD-UHFFFAOYSA-N 0 0 401.827 3.693 10 0 HHAERN CC[C@H](C)NC(=O)CNC(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1 ZINC000040388173 523972706 /nfs/dbraw/zinc/97/27/06/523972706.db2.gz WFNSZWSITDBJDD-VIFPVBQESA-N 0 0 401.319 3.838 10 0 HHAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1ccccc1SC(F)F ZINC000032810247 525663044 /nfs/dbraw/zinc/66/30/44/525663044.db2.gz KHKMLSLVWZONDC-UHFFFAOYSA-N 0 0 414.437 3.911 10 0 HHAERN COc1cc(-c2ccc(NC(=S)C(=O)Nc3nccs3)c(OC)c2)ccc1N ZINC000020228448 558349583 /nfs/dbraw/zinc/34/95/83/558349583.db2.gz MQUZYZVMIQFJJP-UHFFFAOYSA-N 0 0 414.512 3.788 10 0 HHAERN Cc1[nH]c2ccccc2c1-c1csc(NC(=O)CSc2nnc(N)s2)n1 ZINC000066409957 558645824 /nfs/dbraw/zinc/64/58/24/558645824.db2.gz VJHKTUMQUPBEEF-UHFFFAOYSA-N 0 0 402.530 3.764 10 0 HHAERN O=C(NC1CC1)C1(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 ZINC000033274759 558764625 /nfs/dbraw/zinc/76/46/25/558764625.db2.gz SJXYRHLKFMOVJT-UHFFFAOYSA-N 0 0 408.882 3.590 10 0 HHAERN O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]c(C(=O)NCCc3ccccn3)cc2c1 ZINC000036000400 558796353 /nfs/dbraw/zinc/79/63/53/558796353.db2.gz YSINLBVDFOYSCQ-UHFFFAOYSA-N 0 0 416.456 3.856 10 0 HHAERN COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccc(F)cc4)C3=O)nc2)cc1 ZINC000065272414 558800067 /nfs/dbraw/zinc/80/00/67/558800067.db2.gz PAWZMDZFIJWKHD-UHFFFAOYSA-N 0 0 420.444 3.924 10 0 HHAERN CCSCCNC(=O)c1ccc(-c2cc(-c3ccc4c(c3)OCCO4)n[nH]2)cc1 ZINC000023318180 559117693 /nfs/dbraw/zinc/11/76/93/559117693.db2.gz SDEASQPXFWOAHE-UHFFFAOYSA-N 0 0 409.511 3.998 10 0 HHAERN CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003777797 560189403 /nfs/dbraw/zinc/18/94/03/560189403.db2.gz KKTIOMQDFOYCEN-OFUYBIASSA-N 0 0 406.906 3.946 10 0 in-vitro HHAERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)NC1(c3cccc(F)c3)CCOCC1)CCO2 ZINC000583621436 560776940 /nfs/dbraw/zinc/77/69/40/560776940.db2.gz KCIDKDRHCHQRDV-NFBKMPQASA-N 0 0 411.473 3.697 10 0 HHAERN COCCNc1ncnc2sc(C(=O)N3CCc4c5ccccc5[nH]c4C3)c(C)c21 ZINC000012149888 560890410 /nfs/dbraw/zinc/89/04/10/560890410.db2.gz PJRLNFQMDOWJLF-UHFFFAOYSA-N 0 0 421.526 3.738 10 0 HHAERN FC(F)(F)c1cnc(N2CCN(C(=S)N[C@H]3C[C@H]4C=C[C@@H]3C4)CC2)c(Cl)c1 ZINC000215750673 568461696 /nfs/dbraw/zinc/46/16/96/568461696.db2.gz FVGOAZSUFDEAKQ-ZOWXZIJZSA-N 0 0 416.900 3.715 10 0 HHAERN O=C(NCc1csc(C2CCN(C(=O)c3c(F)cccc3F)CC2)n1)C1CCC1 ZINC000096372647 568684192 /nfs/dbraw/zinc/68/41/92/568684192.db2.gz IYNJMPWLEWKZME-UHFFFAOYSA-N 0 0 419.497 3.857 10 0 HHAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4ccccc4)cc23)cc1 ZINC000021867194 568755840 /nfs/dbraw/zinc/75/58/40/568755840.db2.gz JKCWMHDTOPNMKS-UHFFFAOYSA-N 0 0 409.449 3.889 10 0 HHAERN CCOc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4ccccc4o3)C2)cc1OC ZINC000002912593 568816117 /nfs/dbraw/zinc/81/61/17/568816117.db2.gz WMPGTUIZMAOJNK-QGZVFWFLSA-N 0 0 409.486 3.768 10 0 HHAERN CC1CCN(c2nc3ncnc(SCC(=O)NC4CCCCC4)c3s2)CC1 ZINC000035483745 569039632 /nfs/dbraw/zinc/03/96/32/569039632.db2.gz CVMSAJGJIJTKDM-UHFFFAOYSA-N 0 0 405.593 3.864 10 0 HHAERN CC(C)(Br)C(=O)[C@@H]1CCCN(c2cccc(Br)c2)C1=O ZINC000536951159 569064435 /nfs/dbraw/zinc/06/44/35/569064435.db2.gz PXFOWUTWMRUGBA-LBPRGKRZSA-N 0 0 403.114 3.935 10 0 HHAERN CCC[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589394 569068974 /nfs/dbraw/zinc/06/89/74/569068974.db2.gz JQMGRZGIYRHRON-UHFFFAOYSA-N 0 0 401.894 3.823 10 0 HHAERN COc1ccc(C(=O)NCCn2c3ccccc3nc2-c2ccncc2)cc1OC ZINC000064887919 569115109 /nfs/dbraw/zinc/11/51/09/569115109.db2.gz MLZSVVSOPWKDMC-UHFFFAOYSA-N 0 0 402.454 3.546 10 0 HHAERN Cc1ccccc1C(=O)Nc1cnc(N2CCC[C@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1 ZINC000064978928 569140779 /nfs/dbraw/zinc/14/07/79/569140779.db2.gz IFOIWXZFHUOFKU-GOSISDBHSA-N 0 0 422.529 3.653 10 0 HHAERN C[C@@H]1CCC[C@]2(C1)OC[C@@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F ZINC000006833578 569148391 /nfs/dbraw/zinc/14/83/91/569148391.db2.gz KSNCCMNXFUQGEN-QATBIIFWSA-N 0 0 410.489 3.890 10 0 HHAERN Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1 ZINC000065272746 569215848 /nfs/dbraw/zinc/21/58/48/569215848.db2.gz QYBAUTLHGXCJDO-CQSZACIVSA-N 0 0 418.946 3.926 10 0 HHAERN O=C(Cc1ccccc1)NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1 ZINC000037524684 569303787 /nfs/dbraw/zinc/30/37/87/569303787.db2.gz QYCORYGEBUKHTD-UHFFFAOYSA-N 0 0 417.509 3.537 10 0 HHAERN COc1ccc([C@]2(C(=O)c3ccccc3)Oc3cc(OC)cc(OC)c3[C@H]2O)cc1 ZINC000048522826 569358316 /nfs/dbraw/zinc/35/83/16/569358316.db2.gz GONZLTLQPSKWPH-DNQXCXABSA-N 0 0 406.434 3.917 10 0 HHAERN CCOC(=O)[C@@]1(O)CCCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960942 571314207 /nfs/dbraw/zinc/31/42/07/571314207.db2.gz HTVUYQPVCGBWCG-XUZZJYLKSA-N 0 0 409.482 3.762 10 0 HHAERN COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@@H]2CCCC[C@H]2C)c1 ZINC000004575619 132279083 /nfs/dbraw/zinc/27/90/83/132279083.db2.gz LWARLWXGJKLYNO-NFHUAXAMSA-N 0 0 409.486 3.587 10 0 HHAERN Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1 ZINC000006917193 132320661 /nfs/dbraw/zinc/32/06/61/132320661.db2.gz HAIPZRHDHJTYCR-UHFFFAOYSA-N 0 0 422.508 3.980 10 0 HHAERN COc1cc(-c2cnnc(N3CC=C(c4ccccc4)CC3)n2)cc(OC)c1OC ZINC000012387461 132359399 /nfs/dbraw/zinc/35/93/99/132359399.db2.gz CCWACKWIZAJZLK-UHFFFAOYSA-N 0 0 404.470 3.858 10 0 HHAERN COc1c(Br)cc(C[NH2+][C@@H](CC(C)C)C(=O)[O-])cc1Br ZINC000043433784 521777480 /nfs/dbraw/zinc/77/74/80/521777480.db2.gz RLFXVKFUFCLLIC-LBPRGKRZSA-N 0 0 409.118 3.809 10 0 HHAERN COC(=O)c1sccc1NC(=O)NCCn1c2ccccc2nc1C(F)(F)F ZINC000032951283 522446159 /nfs/dbraw/zinc/44/61/59/522446159.db2.gz QBSCRSULHFCKMX-UHFFFAOYSA-N 0 0 412.393 3.725 10 0 HHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)[C@H]2CCCO2)C3)c1 ZINC000011872658 558290732 /nfs/dbraw/zinc/29/07/32/558290732.db2.gz GKJIGMQHAMNUHT-OXQOHEQNSA-N 0 0 417.889 3.623 10 0 HHAERN CCCCN1C(=O)[C@](C)(C(=O)NCc2ccc(C(F)(F)F)cc2)Oc2cccnc21 ZINC000064759744 558519897 /nfs/dbraw/zinc/51/98/97/558519897.db2.gz NHIDGARJIPPYNZ-FQEVSTJZSA-N 0 0 421.419 3.701 10 0 HHAERN CN(CCc1noc(C2CCCCC2)n1)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000064841159 558531267 /nfs/dbraw/zinc/53/12/67/558531267.db2.gz XCYFXAJICCRVQZ-UHFFFAOYSA-N 0 0 417.453 3.999 10 0 HHAERN CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1F ZINC000052596132 558860606 /nfs/dbraw/zinc/86/06/06/558860606.db2.gz HVLQWRWIJAMJSK-JXFKEZNVSA-N 0 0 412.534 3.962 10 0 HHAERN CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O ZINC000098044028 559032421 /nfs/dbraw/zinc/03/24/21/559032421.db2.gz QUOBISMBRGYPCV-HXUWFJFHSA-N 0 0 424.497 3.501 10 0 HHAERN Cc1nc(S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)sc1Br ZINC000082162547 559041927 /nfs/dbraw/zinc/04/19/27/559041927.db2.gz YKPCWBNDEFDKDJ-UHFFFAOYSA-N 0 0 424.166 3.677 10 0 HHAERN CCc1ccc(C(=O)Nc2ccc([C@H]3NC(=S)N(C)C(C)=C3C(=O)OC)cc2)cc1 ZINC000004752640 559049405 /nfs/dbraw/zinc/04/94/05/559049405.db2.gz XJBYIVPYLYORGD-HXUWFJFHSA-N 0 0 423.538 3.809 10 0 HHAERN CC[C@H]1CCCCN1C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000096449020 559110343 /nfs/dbraw/zinc/11/03/43/559110343.db2.gz ZSQRMGJQKWMVMT-KRWDZBQOSA-N 0 0 400.498 3.541 10 0 HHAERN C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C1 ZINC000004920438 559204991 /nfs/dbraw/zinc/20/49/91/559204991.db2.gz DAVMKGLKUVOJFI-ZIAGYGMSSA-N 0 0 405.926 3.546 10 0 HHAERN CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@@H]1SC(C)=O ZINC000013912059 560220903 /nfs/dbraw/zinc/22/09/03/560220903.db2.gz YLDYDAMEIDTDLR-GSANYLNISA-N 0 0 419.518 3.689 10 0 in-vitro HHAERN Cn1cccc1C(=O)NC(=O)CSc1nc2ccccc2n1CCc1ccccc1 ZINC000005361393 560571741 /nfs/dbraw/zinc/57/17/41/560571741.db2.gz OVVLZHGTUMNKNQ-UHFFFAOYSA-N 0 0 418.522 3.666 10 0 HHAERN Cc1ccc2c(C)nc(N3CCC[C@H](C(=O)N(CC4CC4)C[C@H]4CCCO4)C3)nc2c1 ZINC000244811808 560770785 /nfs/dbraw/zinc/77/07/85/560770785.db2.gz SLPUODFLPUMGEM-LEWJYISDSA-N 0 0 422.573 3.881 10 0 HHAERN O=C(Cc1c[nH]c2ccccc12)NCC1CCN(c2cc(-c3ccccn3)[nH]n2)CC1 ZINC000096398129 568746752 /nfs/dbraw/zinc/74/67/52/568746752.db2.gz HDUAVUFLJTWNDK-UHFFFAOYSA-N 0 0 414.513 3.528 10 0 HHAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000022063288 568764579 /nfs/dbraw/zinc/76/45/79/568764579.db2.gz CIZOGAIBGCZRCL-SVHSVDIPSA-N 0 0 420.590 3.745 10 0 in-vitro HHAERN CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N[C@@H]2CCCC[C@H]2C)cc1 ZINC000245296180 569055589 /nfs/dbraw/zinc/05/55/89/569055589.db2.gz LADPYDOGOYISPD-MYRUOYEDSA-N 0 0 423.513 3.977 10 0 HHAERN Cc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)no2)cc1C ZINC000036001622 569075190 /nfs/dbraw/zinc/07/51/90/569075190.db2.gz VNRNKBOEUWKTNV-FQEVSTJZSA-N 0 0 403.482 3.578 10 0 HHAERN Cc1ccc(C)c(-c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CC3)no2)c1 ZINC000036014949 569076514 /nfs/dbraw/zinc/07/65/14/569076514.db2.gz YHFKXBCWHZIUSH-FQEVSTJZSA-N 0 0 403.482 3.578 10 0 HHAERN COC(=O)c1c(C)c(C(=O)[C@@H](C)N(Cc2ccco2)C(=O)c2ccccc2)c(C)n1C ZINC000036017647 569076916 /nfs/dbraw/zinc/07/69/16/569076916.db2.gz HKYFVJPTIQOHTD-QGZVFWFLSA-N 0 0 422.481 3.935 10 0 HHAERN COCCNC(=O)c1coc(CN(Cc2cccc(F)c2)[C@@H](C)c2ccccc2)n1 ZINC000036073490 569086348 /nfs/dbraw/zinc/08/63/48/569086348.db2.gz WXRVPXKWLDGERA-KRWDZBQOSA-N 0 0 411.477 3.953 10 0 HHAERN Cc1cccc(OCc2nc(CCN(C)C(=O)COc3ccc(Cl)cc3)no2)c1 ZINC000064841123 569106121 /nfs/dbraw/zinc/10/61/21/569106121.db2.gz IGVOMEICCROCJV-UHFFFAOYSA-N 0 0 415.877 3.690 10 0 HHAERN COCCNC(=O)CCN(Cc1ccco1)c1nc(-c2ccco2)nc2ccccc21 ZINC000006774936 569118412 /nfs/dbraw/zinc/11/84/12/569118412.db2.gz WOJDQDBYQBUFFR-UHFFFAOYSA-N 0 0 420.469 3.642 10 0 HHAERN COc1cc2c(cc1-c1nnc(SCC(=O)c3ccccc3)n1C)OCCCO2 ZINC000064987212 569144947 /nfs/dbraw/zinc/14/49/47/569144947.db2.gz JKRUUSTVFUYLHV-UHFFFAOYSA-N 0 0 411.483 3.627 10 0 HHAERN COCCNC(=O)CCc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1F ZINC000037546786 569305925 /nfs/dbraw/zinc/30/59/25/569305925.db2.gz CCWSKVCUJAUODQ-UHFFFAOYSA-N 0 0 415.440 3.853 10 0 HHAERN COc1cc(-c2c(Nc3ccc4c(c3)OCO4)nc3ncccn32)cc(OC)c1O ZINC000035615898 569357907 /nfs/dbraw/zinc/35/79/07/569357907.db2.gz JYVBSXOKVMICIV-UHFFFAOYSA-N 0 0 406.398 3.591 10 0 HHAERN COc1ccn2ncc(-c3nc4[nH]nc(NC(=O)c5ccc(F)cc5)c4cc3F)c2c1 ZINC000141174589 569359523 /nfs/dbraw/zinc/35/95/23/569359523.db2.gz KCIMKTNQCUDTFI-UHFFFAOYSA-N 0 0 420.379 3.812 10 0 in-vitro HHAERN CC(C)OC(=O)CC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O ZINC000077311985 569391432 /nfs/dbraw/zinc/39/14/32/569391432.db2.gz TVWRTVRQLFSGOX-HKRJXMPMSA-N 0 0 418.574 3.796 10 0 in-vitro HHAERN O=c1c2ccccc2n(Cc2cccc(Cl)c2)c(=O)n1Cc1ccc2c(c1)OCO2 ZINC000009616269 571274090 /nfs/dbraw/zinc/27/40/90/571274090.db2.gz VCRKSQRMKWOVST-UHFFFAOYSA-N 0 0 420.852 3.642 10 0 HHAERN COCCNC(=O)Nc1c(N)n(-c2ccccc2Cl)nc1-c1ccc(OC)cc1 ZINC000034785926 571313715 /nfs/dbraw/zinc/31/37/15/571313715.db2.gz CACBIOAVKRUDDS-UHFFFAOYSA-N 0 0 415.881 3.551 10 0 HHAERN NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1Cc1ccccn1 ZINC000034769858 571316581 /nfs/dbraw/zinc/31/65/81/571316581.db2.gz YFIPPHIBBCOCKU-UHFFFAOYSA-N 0 0 416.428 3.936 10 0 HHAERN O=C(c1nc2ccccc2[nH]1)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cc2)C1 ZINC000096296478 291259947 /nfs/dbraw/zinc/25/99/47/291259947.db2.gz OVLJJMIUYIMNKK-OAHLLOKOSA-N 0 0 405.376 3.502 10 0 biogenic HHAERN COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCC(C(N)=O)CC2)cc1 ZINC000001440957 132246201 /nfs/dbraw/zinc/24/62/01/132246201.db2.gz PQWWKDIVTRQFBZ-UHFFFAOYSA-N 0 0 421.419 3.668 10 0 HHAERN CC(=O)N1C[C@@H](C)Sc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc21 ZINC000006893038 132319738 /nfs/dbraw/zinc/31/97/38/132319738.db2.gz ACPSUBBYQRUWCG-CQSZACIVSA-N 0 0 402.541 3.675 10 0 HHAERN Cc1ccc(Cl)cc1N1CCN(c2nncc(-c3ccc4c(c3)OCO4)n2)CC1 ZINC000011937332 132352379 /nfs/dbraw/zinc/35/23/79/132352379.db2.gz KBCKMGAVBNUPAA-UHFFFAOYSA-N 0 0 409.877 3.556 10 0 HHAERN CCOC(=O)[C@H]1Sc2nnc(C(F)(F)F)n2N[C@@H]1c1ccc(C(C)C)cc1 ZINC000043751643 521318124 /nfs/dbraw/zinc/31/81/24/521318124.db2.gz QTCNSDGZIDVRBZ-OLZOCXBDSA-N 0 0 400.426 3.743 10 0 HHAERN COCCOc1nc(-c2ccccc2F)n(-c2ccc(NC(=O)c3ccco3)cc2)n1 ZINC000040387229 521751156 /nfs/dbraw/zinc/75/11/56/521751156.db2.gz DUCTYLPUWPKNPV-UHFFFAOYSA-N 0 0 422.416 3.944 10 0 HHAERN C[C@@H]1Cn2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020532016 525542688 /nfs/dbraw/zinc/54/26/88/525542688.db2.gz CHIYFTMOYGVVRT-CYBMUJFWSA-N 0 0 421.884 3.890 10 0 HHAERN CCn1c2ccccc2nc(N2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)c1=O ZINC000022583551 536005749 /nfs/dbraw/zinc/00/57/49/536005749.db2.gz MVEQPHINLMMXNW-QGZVFWFLSA-N 0 0 404.514 3.510 10 0 HHAERN COc1ccccc1N1CCN(C(=O)c2cn3c(n2)CC[C@@H](c2ccccc2)C3)CC1 ZINC000034839943 557468699 /nfs/dbraw/zinc/46/86/99/557468699.db2.gz QKDAVCKHQQCSSO-HXUWFJFHSA-N 0 0 416.525 3.584 10 0 HHAERN COc1ccccc1NC(=S)C(=O)Nc1sc2c(c1C(N)=O)CCCCC2 ZINC000005586939 557663399 /nfs/dbraw/zinc/66/33/99/557663399.db2.gz MHXMSWXPGYLWIY-UHFFFAOYSA-N 0 0 403.529 3.503 10 0 HHAERN O=C1N[C@]([N-]c2cccc[nH+]2)(C(F)(F)F)C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000020534464 558385609 /nfs/dbraw/zinc/38/56/09/558385609.db2.gz QJYANEIWYVDPLQ-AWEZNQCLSA-N 0 0 404.270 3.527 10 0 HHAERN O=C(/C=C/c1ccccc1)N1CCN(c2cc(Oc3ccc(F)cc3F)ncn2)CC1 ZINC000037376401 558804585 /nfs/dbraw/zinc/80/45/85/558804585.db2.gz CNRIUWDDSICQHT-RMKNXTFCSA-N 0 0 422.435 3.909 10 0 HHAERN CN1C[C@@H](Nc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)cn2)CCC1=O ZINC000072474981 558983729 /nfs/dbraw/zinc/98/37/29/558983729.db2.gz QWCLJUCUSDGOQY-HNNXBMFYSA-N 0 0 417.391 3.850 10 0 HHAERN O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCN(C2CCCC2)C(=O)C1 ZINC000011661000 559125395 /nfs/dbraw/zinc/12/53/95/559125395.db2.gz IOMJDMFIBHAJMM-UHFFFAOYSA-N 0 0 403.482 3.646 10 0 HHAERN COCc1c(C(=O)NCCc2ccccc2)cnn1-c1nccc(-c2cccs2)n1 ZINC000011982063 559269889 /nfs/dbraw/zinc/26/98/89/559269889.db2.gz ZMZFLGGAAJSWMZ-UHFFFAOYSA-N 0 0 419.510 3.510 10 0 HHAERN COCC(COC)Nc1nc(C)nc2c(-c3ccc(Cl)cc3Cl)c(C)nn21 ZINC000001489783 560180693 /nfs/dbraw/zinc/18/06/93/560180693.db2.gz MDWRPTOUDPFXKK-UHFFFAOYSA-N 0 0 410.305 3.788 10 0 in-vitro HHAERN COc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C ZINC000005116093 560200732 /nfs/dbraw/zinc/20/07/32/560200732.db2.gz YBCJDBBYBFMVEG-LJAQVGFWSA-N 0 0 411.527 3.721 10 0 in-vitro HHAERN CCN(CC)c1ncnc2sc(C(=O)N3CCN(Cc4ccccc4)CC3)c(C)c21 ZINC000020757558 560871349 /nfs/dbraw/zinc/87/13/49/560871349.db2.gz GBUFTNYQWIIGTM-UHFFFAOYSA-N 0 0 423.586 3.804 10 0 HHAERN Cc1nn(CCCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c2cc3sccc3n21 ZINC000020384149 568603143 /nfs/dbraw/zinc/60/31/43/568603143.db2.gz ZGVUVIAMYGPJQT-IIAWOOMASA-N 0 0 400.548 3.740 10 0 HHAERN COc1ccc(CN(C(=O)NC(C)(C)C)C2CC2)cc1OCc1nc(CO)cs1 ZINC000036094543 569089787 /nfs/dbraw/zinc/08/97/87/569089787.db2.gz LCTBCKXIQQFKOF-UHFFFAOYSA-N 0 0 419.547 3.696 10 0 HHAERN CCC(=O)N1c2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2C[C@@H]1C ZINC000006730139 569102872 /nfs/dbraw/zinc/10/28/72/569102872.db2.gz NYARNIKGPFPTQB-KRWDZBQOSA-N 0 0 410.539 3.852 10 0 HHAERN O=C(NCc1ccco1)[C@@H]1CCCN(c2ncccc2-c2noc(C3CCC3)n2)C1 ZINC000065227960 569199150 /nfs/dbraw/zinc/19/91/50/569199150.db2.gz BRUSONMQNRVPDV-MRXNPFEDSA-N 0 0 407.474 3.525 10 0 HHAERN COC(=O)NC1CCN(c2ccccc2C(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000037524608 569303885 /nfs/dbraw/zinc/30/38/85/569303885.db2.gz LQIVVLLXCADWOE-OAQYLSRUSA-N 0 0 407.514 3.819 10 0 HHAERN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000048545480 569358559 /nfs/dbraw/zinc/35/85/59/569358559.db2.gz NUXKQXWDXRTRJH-SFHVURJKSA-N 0 0 416.861 3.729 10 0 HHAERN Cn1cc([C@H]2[C@H](CNC(=O)c3ccc(C4CCC4)cc3)CC(=O)N2C(C)(C)C)cn1 ZINC000328602921 569416712 /nfs/dbraw/zinc/41/67/12/569416712.db2.gz DDVBIXNSGHFEEP-SIKLNZKXSA-N 0 0 408.546 3.806 10 0 HHAERN Nc1nnc(=O)n(-c2ccccc2)c1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000039929496 571134836 /nfs/dbraw/zinc/13/48/36/571134836.db2.gz UGFJMSDCPCBFSS-UHFFFAOYSA-N 0 0 415.297 3.991 10 0 HHAERN Cc1ccc(S(=O)(=O)CC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 ZINC000009590121 571271661 /nfs/dbraw/zinc/27/16/61/571271661.db2.gz IGBCIXWILZRNTH-UHFFFAOYSA-N 0 0 421.268 3.521 10 0 HHAERN CCN1CCN(C(=O)Cn2ccc3c2ccnc3SCc2ccc(F)cc2)CC1 ZINC000033298581 571316082 /nfs/dbraw/zinc/31/60/82/571316082.db2.gz NOYQEHGIKXDDQE-UHFFFAOYSA-N 0 0 412.534 3.632 10 0 HHAERN CC[C@H]1CN(C(=O)C[C@H]2C(=O)Nc3cc(OC)ccc32)Cc2ccc(Cl)cc2O1 ZINC000102214008 969197522 /nfs/dbraw/zinc/19/75/22/969197522.db2.gz OIBFMPCGPQUXFE-MAUKXSAKSA-N 0 0 414.889 3.974 10 0 HHAERN CC(C)CC(=O)N1CCN([C@H](C(=O)Nc2ccc(F)cc2F)C2CCCC2)CC1 ZINC000040408412 519582147 /nfs/dbraw/zinc/58/21/47/519582147.db2.gz HWSSKIUANDXFGL-NRFANRHFSA-N 0 0 407.505 3.652 10 0 HHAERN CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=S)N1CCCCCC1 ZINC000085344982 521368863 /nfs/dbraw/zinc/36/88/63/521368863.db2.gz VKXBBAHTSBRGJD-UHFFFAOYSA-N 0 0 405.520 3.935 10 0 HHAERN COc1ccc2c(C)nc(N3CCC[C@H](C(=O)N(C)Cc4ccc(F)cc4)C3)nc2c1 ZINC000012200845 536964059 /nfs/dbraw/zinc/96/40/59/536964059.db2.gz KQBHWPUIHVJTCU-SFHVURJKSA-N 0 0 422.504 3.961 10 0 HHAERN C[C@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@H]2c2ccccc21 ZINC000022657039 557674361 /nfs/dbraw/zinc/67/43/61/557674361.db2.gz WETHWXFLZQHERF-SGTLLEGYSA-N 0 0 406.379 3.987 10 0 HHAERN C/C(=C\c1ccccc1)CN1C[C@@H](Sc2nccc(C)n2)C[C@H]1C(=O)NC(C)C ZINC000011813006 558277737 /nfs/dbraw/zinc/27/77/37/558277737.db2.gz JREXFUAPOBBTIE-KXCYRINISA-N 0 0 410.587 3.948 10 0 HHAERN Cc1cc(C)n(-c2ccc(C(=O)N3CCC(=O)N(Cc4ccccc4C)CC3)cc2)n1 ZINC000012333777 558385771 /nfs/dbraw/zinc/38/57/71/558385771.db2.gz ADQBSNQCBFZOOP-UHFFFAOYSA-N 0 0 416.525 3.672 10 0 HHAERN CC[NH+]1CCC(CNC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])CC1 ZINC000725245141 559074636 /nfs/dbraw/zinc/07/46/36/559074636.db2.gz QJRBMLULECYZHQ-UHFFFAOYSA-N 0 0 408.498 3.712 10 0 HHAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254522 559136797 /nfs/dbraw/zinc/13/67/97/559136797.db2.gz VRNNYYYCYLMWBF-OAHLLOKOSA-N 0 0 414.506 3.664 10 0 HHAERN COc1cc([C@@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2 ZINC000253388425 560039420 /nfs/dbraw/zinc/03/94/20/560039420.db2.gz UTPBMRNHPNUBLT-UFNANVBGSA-N 0 0 400.427 3.516 10 0 HHAERN COCCn1nc(C)c(CNC(=O)[C@@H]2C[C@]23CCOc2ccc(C(C)C)cc23)c1C ZINC000583621427 560776930 /nfs/dbraw/zinc/77/69/30/560776930.db2.gz IRGDDRXOYLXMTN-URXFXBBRSA-N 0 0 411.546 3.626 10 0 HHAERN CC(C)OCCCn1c2nnc(-c3cc(Cl)ccc3O)n2c2ccccc2c1=O ZINC000006781266 568459223 /nfs/dbraw/zinc/45/92/23/568459223.db2.gz KFPPAUNJDJOYDJ-UHFFFAOYSA-N 0 0 412.877 3.885 10 0 HHAERN COc1ccc(CN2CCc3nc(Nc4ccccc4F)ncc3C2)c(OC)c1OC ZINC000021038856 568659736 /nfs/dbraw/zinc/65/97/36/568659736.db2.gz DFCRXGQCRIHMCZ-UHFFFAOYSA-N 0 0 424.476 3.943 10 0 HHAERN O=C(C[C@@H](CCc1ccccc1)c1c[nH]c2ccccc21)NCCN1CCOCC1 ZINC000096275515 568714465 /nfs/dbraw/zinc/71/44/65/568714465.db2.gz FLEXUNLNCIYZGH-OAQYLSRUSA-N 0 0 405.542 3.723 10 0 HHAERN CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1)C(=O)c1ccco1 ZINC000096279493 568717553 /nfs/dbraw/zinc/71/75/53/568717553.db2.gz BMGIXCKXRHGFJN-QGZVFWFLSA-N 0 0 411.458 3.930 10 0 HHAERN COc1ccc(CNC(=O)Cn2c3c(c(-c4ccccc4Cl)cc2=O)CCC3)cc1 ZINC000003063304 568853045 /nfs/dbraw/zinc/85/30/45/568853045.db2.gz BOBBZMCOLVPPQN-UHFFFAOYSA-N 0 0 422.912 3.982 10 0 HHAERN Cc1ccc(C)c(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NC3CC3)no2)c1 ZINC000036014952 569076518 /nfs/dbraw/zinc/07/65/18/569076518.db2.gz YHFKXBCWHZIUSH-HXUWFJFHSA-N 0 0 403.482 3.578 10 0 HHAERN CCNC(=O)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1)CC(C)C ZINC000006776122 569119064 /nfs/dbraw/zinc/11/90/64/569119064.db2.gz ADLPKKLLDUAPNM-NRFANRHFSA-N 0 0 416.953 3.761 10 0 HHAERN Cc1nc2onc(-c3cccc(F)c3)c2c(OCC(=O)N[C@@H](C)c2ccccc2)n1 ZINC000065024841 569155550 /nfs/dbraw/zinc/15/55/50/569155550.db2.gz UMBYTEKLOKTZED-ZDUSSCGKSA-N 0 0 406.417 3.989 10 0 HHAERN O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)C2CC2)cc1)NC[C@@H]1CCCO1 ZINC000037556948 569306497 /nfs/dbraw/zinc/30/64/97/569306497.db2.gz SCPNJDKRNBDIMD-QFIPXVFZSA-N 0 0 410.489 3.607 10 0 HHAERN O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000034360993 569351536 /nfs/dbraw/zinc/35/15/36/569351536.db2.gz YUJLEWTYSMAYOV-FQEVSTJZSA-N 0 0 421.449 3.679 10 0 HHAERN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2cccc(Br)c2)o1 ZINC000048546013 569358653 /nfs/dbraw/zinc/35/86/53/569358653.db2.gz FHZBQICEERPYCH-MRXNPFEDSA-N 0 0 405.248 3.900 10 0 HHAERN Cc1c(C(=O)N2CCCCCC2)c(S(=O)(=O)Nc2ccccc2F)c(C)n1C ZINC000009685299 571279792 /nfs/dbraw/zinc/27/97/92/571279792.db2.gz ZBFBNTDWFRRNSK-UHFFFAOYSA-N 0 0 407.511 3.598 10 0 HHAERN O=C(NC1CCN(c2ccccc2C(=O)NCc2ccco2)CC1)c1cccs1 ZINC000037524681 571313955 /nfs/dbraw/zinc/31/39/55/571313955.db2.gz AWSOXHJSMSMVDX-UHFFFAOYSA-N 0 0 409.511 3.670 10 0 HHAERN Cn1c2cc(NC(=O)C3CCCCC3)c(Oc3ccccc3)cc2n(C)c(=O)c1=O ZINC000033265694 571315993 /nfs/dbraw/zinc/31/59/93/571315993.db2.gz NDAYWORPWRMRGO-UHFFFAOYSA-N 0 0 407.470 3.548 10 0 HHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c32)CN1Cc1cccc(C)c1 ZINC000014972959 962614913 /nfs/dbraw/zinc/61/49/13/962614913.db2.gz WYNJLIQVNCNHRM-KNQAVFIVSA-N 0 0 419.525 3.639 10 0 HHAERN COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@H]2CCCC[C@@H]2C)c1 ZINC000004575617 132279050 /nfs/dbraw/zinc/27/90/50/132279050.db2.gz LWARLWXGJKLYNO-IGCHPXFFSA-N 0 0 409.486 3.587 10 0 HHAERN COc1cc(/C=C\C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC ZINC000006456344 132311175 /nfs/dbraw/zinc/31/11/75/132311175.db2.gz AYIRFTBKVJTJTC-KTKRTIGZSA-N 0 0 410.514 3.691 10 0 HHAERN Cc1nc(C)c(Cc2ccc(F)cc2)c(N2CCN(C(=O)c3cccs3)CC2)n1 ZINC000006801196 132317385 /nfs/dbraw/zinc/31/73/85/132317385.db2.gz ZCHINKKFOVXZRU-UHFFFAOYSA-N 0 0 410.518 3.847 10 0 HHAERN CSc1ccccc1N1C(=O)CN(C(=O)c2cc(-c3ccc(C)o3)n[nH]2)C[C@H]1C ZINC000011912056 132352199 /nfs/dbraw/zinc/35/21/99/132352199.db2.gz JYJXBOATOANATQ-CYBMUJFWSA-N 0 0 410.499 3.578 10 0 HHAERN O=C([C@@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@@H](O)c2cccs2)CC1 ZINC000011839783 558286197 /nfs/dbraw/zinc/28/61/97/558286197.db2.gz IYSOLTLIDNKZKQ-AZUAARDMSA-N 0 0 402.491 3.547 10 0 HHAERN O=C(Cc1ccsc1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2cccc(F)c2)C1 ZINC000014985567 558692873 /nfs/dbraw/zinc/69/28/73/558692873.db2.gz ULLAHDKNNLAJIH-QUCCMNQESA-N 0 0 400.519 3.512 10 0 HHAERN O=c1/c(=C/c2ccccc2OCc2ccccc2)sc2nc(-c3ccccc3)nn12 ZINC000048513241 558845671 /nfs/dbraw/zinc/84/56/71/558845671.db2.gz RMUWUIQXXOUTRC-QNGOZBTKSA-N 0 0 411.486 3.945 10 0 HHAERN Cc1nonc1[C@H]1CCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 ZINC000013596657 558846218 /nfs/dbraw/zinc/84/62/18/558846218.db2.gz TWPOQYRAEACHFZ-OAHLLOKOSA-N 0 0 406.801 3.715 10 0 HHAERN CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000058438402 558927065 /nfs/dbraw/zinc/92/70/65/558927065.db2.gz PBCVVSJRKWFDEI-MRXNPFEDSA-N 0 0 412.519 3.828 10 0 HHAERN COC(=O)c1ccc2c(Br)c(C(=O)OC)ccc2c1Br ZINC000072190303 558930855 /nfs/dbraw/zinc/93/08/55/558930855.db2.gz AYNJKLGLVWJRJK-UHFFFAOYSA-N 0 0 402.038 3.938 10 0 HHAERN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1 ZINC000004972127 559221209 /nfs/dbraw/zinc/22/12/09/559221209.db2.gz FXBRMSSTUGAFNH-UHFFFAOYSA-N 0 0 420.534 3.672 10 0 HHAERN Cc1ccccc1[C@@]1(CC(=O)N2CCC(C)CC2)CC(=O)N(Cc2ccccc2)C1=O ZINC000011870557 559264617 /nfs/dbraw/zinc/26/46/17/559264617.db2.gz LBNSZLSZYPUNAQ-AREMUKBSSA-N 0 0 418.537 3.841 10 0 HHAERN O=C1C=Cc2ccccc2[C@@H]2CCNC(=O)C[C@@H](c3ccccc3)NCCCCN12 ZINC000004098800 560196137 /nfs/dbraw/zinc/19/61/37/560196137.db2.gz DKCWAFAXQGAJSD-GOTSBHOMSA-N 0 0 403.526 3.604 10 0 in-vitro HHAERN CCCN(CCC)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000002458911 560770989 /nfs/dbraw/zinc/77/09/89/560770989.db2.gz HGPMNDUVXYWELC-UHFFFAOYSA-N 0 0 417.369 3.559 10 0 HHAERN O=C(Nc1ccc(Br)cc1F)c1ccc(-n2nnc3cccnc32)cc1 ZINC000021885652 568758482 /nfs/dbraw/zinc/75/84/82/568758482.db2.gz REUNYLRPTIHYAG-UHFFFAOYSA-N 0 0 412.222 3.969 10 0 HHAERN CC(C)(Br)C(=O)[C@@H]1CCCN(c2ccccc2Br)C1=O ZINC000536949499 569064436 /nfs/dbraw/zinc/06/44/36/569064436.db2.gz AMDFIFCWHTUVSH-JTQLQIEISA-N 0 0 403.114 3.935 10 0 HHAERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)N(C)Cc1csc([C@@H](C)OC)n1)CCO2 ZINC000328606439 569418426 /nfs/dbraw/zinc/41/84/26/569418426.db2.gz RNKJZUOWBUMHPW-QKAVXHIFSA-N 0 0 402.516 3.558 10 0 HHAERN O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCCCOc1cccnc1 ZINC000039485619 571132354 /nfs/dbraw/zinc/13/23/54/571132354.db2.gz GZJVSVUNLWLUDP-JOCHJYFZSA-N 0 0 423.538 3.664 10 0 HHAERN COc1ccc(NS(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@@H](C)S3)cc1Cl ZINC000009430706 571258262 /nfs/dbraw/zinc/25/82/62/571258262.db2.gz YSYZHLUYQJGZTE-SNVBAGLBSA-N 0 0 424.931 3.533 10 0 HHAERN O=S(=O)(c1ccc2[nH]c(-c3ccccc3)nc2c1)N1CCN(c2ccccc2)CC1 ZINC000002467990 132255190 /nfs/dbraw/zinc/25/51/90/132255190.db2.gz AEKXSEKQKYETHX-UHFFFAOYSA-N 0 0 418.522 3.741 10 0 HHAERN Cc1ccc(-c2noc(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000004821606 132289784 /nfs/dbraw/zinc/28/97/84/132289784.db2.gz SEBZMPFQWCIEEQ-UHFFFAOYSA-N 0 0 410.905 3.980 10 0 HHAERN O=C(OCc1ccccc1)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4cccc5ccccc54)C(=O)[C@@H]13)O2 ZINC000043729530 526426600 /nfs/dbraw/zinc/42/66/00/526426600.db2.gz YQTZBTOOISNFSV-JTKRFKOTSA-N 0 0 411.457 3.870 10 0 HHAERN NC(=O)[C@@H]1[C@H](c2cccc(NC(=O)c3cccs3)c2)OC(=O)N1Cc1ccccc1 ZINC000040406966 526987802 /nfs/dbraw/zinc/98/78/02/526987802.db2.gz FHHRPXGYBRABNO-OALUTQOASA-N 0 0 421.478 3.548 10 0 HHAERN CCOC(=O)CN1c2ccccc2CC[C@H](Sc2nnc(-c3ccccc3)o2)C1=O ZINC000000684916 557058342 /nfs/dbraw/zinc/05/83/42/557058342.db2.gz RFVOTHNYSANONA-SFHVURJKSA-N 0 0 423.494 3.740 10 0 HHAERN COc1ccc(-c2nc3s/c(=C/c4ccc(C(C)(C)C)cc4)c(=O)n3n2)cc1OC ZINC000002394577 557344097 /nfs/dbraw/zinc/34/40/97/557344097.db2.gz FAIPELOSSJPIPS-XDHOZWIPSA-N 0 0 421.522 3.680 10 0 HHAERN COc1ccc(CCNC(=O)[C@@H]2CC(=O)N(c3ccc(C(C)C)cc3)C2)cc1OC ZINC000034917733 557483115 /nfs/dbraw/zinc/48/31/15/557483115.db2.gz YKTDYBSHVKNADH-LJQANCHMSA-N 0 0 410.514 3.539 10 0 HHAERN O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1 ZINC000022641979 557488642 /nfs/dbraw/zinc/48/86/42/557488642.db2.gz XSZFEGKCMKKWRJ-VQFGERMISA-N 0 0 416.399 3.567 10 0 HHAERN CC[C@@H](COC)NC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 ZINC000012454414 558416936 /nfs/dbraw/zinc/41/69/36/558416936.db2.gz NRUIGCNJFPFRLQ-HNNXBMFYSA-N 0 0 411.531 3.731 10 0 HHAERN CS(=O)(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)cc3Cl)CCC2)cc1 ZINC000065029656 558591317 /nfs/dbraw/zinc/59/13/17/558591317.db2.gz IKHVKGZDPKPRGA-UHFFFAOYSA-N 0 0 410.898 3.589 10 0 HHAERN CCC(=O)N1CCc2sc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C1 ZINC000065201039 558655132 /nfs/dbraw/zinc/65/51/32/558655132.db2.gz MOIUKOOWNWVSAN-UHFFFAOYSA-N 0 0 417.962 3.659 10 0 HHAERN CCOC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2ccccc2C)CC1 ZINC000004594472 558832332 /nfs/dbraw/zinc/83/23/32/558832332.db2.gz AKSJJTIUFSOADI-UHFFFAOYSA-N 0 0 411.527 3.974 10 0 HHAERN Cc1cc2nc(C)c(=O)n(CCC(=O)NCCc3c[nH]c4ccccc34)c2cc1C ZINC000033258815 558925927 /nfs/dbraw/zinc/92/59/27/558925927.db2.gz CKHOJLLYOSXHKF-UHFFFAOYSA-N 0 0 402.498 3.552 10 0 HHAERN Cc1nc(-c2ccc(C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)cc3)cc2)no1 ZINC000033269333 559030305 /nfs/dbraw/zinc/03/03/05/559030305.db2.gz INSOFDOCSKTHPN-LJQANCHMSA-N 0 0 424.888 3.619 10 0 HHAERN COc1cccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC(C)C)CCC3)cc2)c1 ZINC000033277543 559040861 /nfs/dbraw/zinc/04/08/61/559040861.db2.gz RWOSNECEFOLVRU-UHFFFAOYSA-N 0 0 416.543 3.690 10 0 HHAERN C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C1 ZINC000004920431 559205017 /nfs/dbraw/zinc/20/50/17/559205017.db2.gz DAVMKGLKUVOJFI-KBPBESRZSA-N 0 0 405.926 3.546 10 0 HHAERN Cc1cnc(C)c(-c2ccc(F)c3c2O[C@H](CNC(=O)c2ccc(N(C)C)cc2)C3)n1 ZINC000011995551 559270063 /nfs/dbraw/zinc/27/00/63/559270063.db2.gz PKBOHIVOSJRHFU-SFHVURJKSA-N 0 0 420.488 3.699 10 0 HHAERN COc1cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2 ZINC000253388424 560039418 /nfs/dbraw/zinc/03/94/18/560039418.db2.gz UTPBMRNHPNUBLT-PBFVBANWSA-N 0 0 400.427 3.516 10 0 HHAERN Cc1c(C(=O)NCCc2cccc(F)c2)sc2ncnc(NC[C@@H]3CCCO3)c12 ZINC000012218582 560892491 /nfs/dbraw/zinc/89/24/91/560892491.db2.gz DDCRFCLRIHIXNW-INIZCTEOSA-N 0 0 414.506 3.702 10 0 HHAERN COc1ccccc1-c1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000006781187 568459229 /nfs/dbraw/zinc/45/92/29/568459229.db2.gz MXARFOOHTAQWMW-UHFFFAOYSA-N 0 0 400.413 3.907 10 0 HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c(O)c1 ZINC000006781185 568459248 /nfs/dbraw/zinc/45/92/48/568459248.db2.gz XVCXVVWBOCTMNK-UHFFFAOYSA-N 0 0 416.412 3.613 10 0 HHAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCCc4ccccc4)cc23)cc1 ZINC000021867237 568755891 /nfs/dbraw/zinc/75/58/91/568755891.db2.gz AVGOFWMNNCVFAN-UHFFFAOYSA-N 0 0 423.476 3.931 10 0 HHAERN CC(C)(Br)C(=O)[C@H]1CCCN(c2cccc(Br)c2)C1=O ZINC000536951156 569064376 /nfs/dbraw/zinc/06/43/76/569064376.db2.gz PXFOWUTWMRUGBA-GFCCVEGCSA-N 0 0 403.114 3.935 10 0 HHAERN CCCC(=O)N1CCCN(c2nc(CC(C)C)nc3c2cnn3-c2ccccc2)CC1 ZINC000035925588 569066383 /nfs/dbraw/zinc/06/63/83/569066383.db2.gz UTQKCBLGZLIZQW-UHFFFAOYSA-N 0 0 420.561 3.853 10 0 HHAERN CCOC(=O)C1=C(CN2CCC(C)CC2)N(C)C(=O)N[C@@H]1c1cccc(Cl)c1 ZINC000035991042 569074505 /nfs/dbraw/zinc/07/45/05/569074505.db2.gz RZUPBMQJNQQCPJ-LJQANCHMSA-N 0 0 405.926 3.585 10 0 HHAERN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000048545482 569358590 /nfs/dbraw/zinc/35/85/90/569358590.db2.gz NUXKQXWDXRTRJH-GOSISDBHSA-N 0 0 416.861 3.729 10 0 HHAERN CCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)[C@H](CC)c2ccccc2)CC1 ZINC000036250798 571313937 /nfs/dbraw/zinc/31/39/37/571313937.db2.gz PPQBVIUSJZPDRM-PKTZIBPZSA-N 0 0 413.606 3.752 10 0 HHAERN CCn1c2ncc(NCc3ccc(F)c(OC)c3)cc2c(NC(C)=O)c1C(=O)OC ZINC000014534553 962524527 /nfs/dbraw/zinc/52/45/27/962524527.db2.gz RSCRWVRHFOUOGY-UHFFFAOYSA-N 0 0 414.437 3.561 10 0 HHAERN COCCSc1ncc(-c2cccc(OC)c2)c([C@@H]2CCCN(C(C)=O)C2)n1 ZINC000014998184 962621052 /nfs/dbraw/zinc/62/10/52/962621052.db2.gz KRBSXFABCQXTBB-QGZVFWFLSA-N 0 0 401.532 3.617 10 0 HHAERN FC(F)(F)c1cnc(N2CCN(C(=S)N[C@@H]3C[C@H]4C=C[C@@H]3C4)CC2)c(Cl)c1 ZINC000004481820 132277472 /nfs/dbraw/zinc/27/74/72/132277472.db2.gz FVGOAZSUFDEAKQ-YWPYICTPSA-N 0 0 416.900 3.715 10 0 HHAERN Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N(CC4CC4)C[C@@H]4CCCO4)C3)nc2c1 ZINC000012202441 132356788 /nfs/dbraw/zinc/35/67/88/132356788.db2.gz SLPUODFLPUMGEM-RTWAWAEBSA-N 0 0 422.573 3.881 10 0 HHAERN O=C(NCCc1ccncc1)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1 ZINC000040355946 526446385 /nfs/dbraw/zinc/44/63/85/526446385.db2.gz VLJHAWZDPUKWQR-UHFFFAOYSA-N 0 0 420.416 3.782 10 0 HHAERN O=C(NCc1cccs1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3 ZINC000032946498 526784449 /nfs/dbraw/zinc/78/44/49/526784449.db2.gz NQCPQEFIBFTBNP-UHFFFAOYSA-N 0 0 417.493 3.704 10 0 HHAERN COc1cccc(-c2cc(N3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)ncn2)c1 ZINC000033300766 537063342 /nfs/dbraw/zinc/06/33/42/537063342.db2.gz DMEHMCVQCTVBTG-UHFFFAOYSA-N 0 0 422.916 3.697 10 0 HHAERN CC(C)(C)NC(=O)Nc1ccc(N2CCCN(Cc3ccc(F)cc3F)CC2)nc1 ZINC000034682089 557383971 /nfs/dbraw/zinc/38/39/71/557383971.db2.gz AMJPLPKZVJKVAH-UHFFFAOYSA-N 0 0 417.504 3.992 10 0 HHAERN COc1ccccc1CCNC(=O)c1cc(COc2ccc3ncccc3c2)on1 ZINC000012318856 558381672 /nfs/dbraw/zinc/38/16/72/558381672.db2.gz KFSSRZFOOXEMGD-UHFFFAOYSA-N 0 0 403.438 3.783 10 0 HHAERN CCCCN1C(=O)[C@@](C)(C(=O)NCc2ccc(C(F)(F)F)cc2)Oc2cccnc21 ZINC000064759747 558520157 /nfs/dbraw/zinc/52/01/57/558520157.db2.gz NHIDGARJIPPYNZ-HXUWFJFHSA-N 0 0 421.419 3.701 10 0 HHAERN C[N@H+](CC(=O)[O-])[C@@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240436 559056209 /nfs/dbraw/zinc/05/62/09/559056209.db2.gz GAXUJNLBAGSCAX-QGZVFWFLSA-N 0 0 408.498 3.806 10 0 HHAERN CCC[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240710 559067302 /nfs/dbraw/zinc/06/73/02/559067302.db2.gz XUAGCDONODYBTK-QFIPXVFZSA-N 0 0 408.498 3.806 10 0 HHAERN Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)[C@H]1CC=CCC1 ZINC000011785328 559259285 /nfs/dbraw/zinc/25/92/85/559259285.db2.gz IBBZLXGJFCHAOD-INIZCTEOSA-N 0 0 417.531 3.773 10 0 HHAERN CC(/C=C/[C@H](O)C/C=C/C=C(\C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/C(C)C ZINC000004102361 560196867 /nfs/dbraw/zinc/19/68/67/560196867.db2.gz GADFOYPOADGIMS-VRKBETJSSA-N 0 0 419.606 3.839 10 0 in-vitro HHAERN COc1cc(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)ccc1O ZINC000006781250 568459202 /nfs/dbraw/zinc/45/92/02/568459202.db2.gz PHFVFGMSYAIIBC-UHFFFAOYSA-N 0 0 412.449 3.668 10 0 HHAERN CCn1c2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)n3)cc2[nH]c1=O ZINC000096321548 568676129 /nfs/dbraw/zinc/67/61/29/568676129.db2.gz VZJQXQDYFAPFKB-INIZCTEOSA-N 0 0 417.469 3.537 10 0 HHAERN COC(=O)c1cc(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)cc(NC(=O)C2CCCCC2)c1 ZINC000014985066 568699147 /nfs/dbraw/zinc/69/91/47/568699147.db2.gz DOSCMSYCDJMGQO-FYINFDKHSA-N 0 0 410.514 3.820 10 0 HHAERN COC(=O)CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 ZINC000012452022 568748849 /nfs/dbraw/zinc/74/88/49/568748849.db2.gz UKWYJUZPTJQJGZ-OAHLLOKOSA-N 0 0 410.495 3.645 10 0 HHAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H]5OCCC(=O)[C@]5(O)[C@@]4(C)CC[C@@H]32)C1 ZINC000253612298 568755183 /nfs/dbraw/zinc/75/51/83/568755183.db2.gz HRBQZEAFBRSQRN-OGMBKRQPSA-N 0 0 402.531 3.580 10 0 HHAERN Cc1cccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4cccs4)cc23)c1 ZINC000021867109 568755858 /nfs/dbraw/zinc/75/58/58/568755858.db2.gz KJQYBFSFLSOCLL-UHFFFAOYSA-N 0 0 415.478 3.950 10 0 HHAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccccn1)[C@@H](c1cccs1)N(C)C2=O ZINC000002459411 568771453 /nfs/dbraw/zinc/77/14/53/568771453.db2.gz JPBVSBUOZTZROK-VQTJNVASSA-N 0 0 423.494 3.710 10 0 HHAERN COC1(c2nc(-c3ccccn3)no2)CCN(Cc2ccc(Br)o2)CC1 ZINC000225839695 568782911 /nfs/dbraw/zinc/78/29/11/568782911.db2.gz VCNQYLOGNPTYEG-UHFFFAOYSA-N 0 0 419.279 3.625 10 0 HHAERN CCCNC(=O)NC[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccccc1F ZINC000035804741 569060569 /nfs/dbraw/zinc/06/05/69/569060569.db2.gz FYQLUBJOVUHBPO-HXUWFJFHSA-N 0 0 415.509 3.652 10 0 HHAERN O=C(NCc1ccc2c(c1)OCO2)c1coc(CN(Cc2ccc(F)cc2)C2CC2)n1 ZINC000036082724 569087223 /nfs/dbraw/zinc/08/72/23/569087223.db2.gz WKQLZHCYKPVVPZ-UHFFFAOYSA-N 0 0 423.444 3.637 10 0 HHAERN COc1ccc(S(=O)(=O)Oc2ccccc2CN(C(=O)C(C)C)C2CC2)cc1 ZINC000006773320 569118539 /nfs/dbraw/zinc/11/85/39/569118539.db2.gz KBEYACWMXLIZKV-UHFFFAOYSA-N 0 0 403.500 3.610 10 0 HHAERN CCNC(=O)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1)CC(C)C ZINC000006776123 569119056 /nfs/dbraw/zinc/11/90/56/569119056.db2.gz ADLPKKLLDUAPNM-OAQYLSRUSA-N 0 0 416.953 3.761 10 0 HHAERN COc1ccccc1C1=NO[C@@H](CN(Cc2ccc(F)cc2F)C(=O)C2CC2)C1 ZINC000006873221 569162382 /nfs/dbraw/zinc/16/23/82/569162382.db2.gz HPKKNHJAMABVJJ-QGZVFWFLSA-N 0 0 400.425 3.905 10 0 HHAERN O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)C2CC2)cc1)NC[C@H]1CCCO1 ZINC000037556950 569306526 /nfs/dbraw/zinc/30/65/26/569306526.db2.gz SCPNJDKRNBDIMD-JOCHJYFZSA-N 0 0 410.489 3.607 10 0 HHAERN Fc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4)CC3)ncc2C1 ZINC000015779496 571264139 /nfs/dbraw/zinc/26/41/39/571264139.db2.gz BZJREITZIXNNKB-UHFFFAOYSA-N 0 0 403.505 3.501 10 0 HHAERN O=C([O-])[C@H](CC[NH+]1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000723470154 571317562 /nfs/dbraw/zinc/31/75/62/571317562.db2.gz ZULPIZNCNWINEL-QFIPXVFZSA-N 0 0 408.498 3.854 10 0 HHAERN COC[C@@H]1Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@H]1COC ZINC000095914357 291251760 /nfs/dbraw/zinc/25/17/60/291251760.db2.gz CZZKSEXMNQGXJU-WVMBUTMQSA-N 0 0 416.514 3.934 10 0 biogenic,in-vitro HHAERN O=C(NCc1ccccc1)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670252 132268483 /nfs/dbraw/zinc/26/84/83/132268483.db2.gz GDUOEHNOCCXYFF-JOCHJYFZSA-N 0 0 407.857 3.854 10 0 HHAERN Cn1c2nnc(CN3CCCc4ccc(C(F)(F)F)cc43)n2c2ccccc2c1=O ZINC000032868852 527126926 /nfs/dbraw/zinc/12/69/26/527126926.db2.gz DPUQCRJOZCTDHP-UHFFFAOYSA-N 0 0 413.403 3.553 10 0 HHAERN COc1cccc(CNC(=O)[C@]2(C)CCCN(C(=O)NCc3ccc(C)cc3)C2)c1 ZINC000065058867 558596818 /nfs/dbraw/zinc/59/68/18/558596818.db2.gz XXBXKYNXOTUHSF-XMMPIXPASA-N 0 0 409.530 3.632 10 0 HHAERN Cc1nn(C)c(NC(=O)Cn2cc(-c3ccc4c(c3)OCO4)cn2)c1-c1ccccc1 ZINC000048130345 558843176 /nfs/dbraw/zinc/84/31/76/558843176.db2.gz PQUHYNIMPSRDGA-UHFFFAOYSA-N 0 0 415.453 3.626 10 0 HHAERN COc1cc([C@H]2OC[C@@H]3[C@@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2 ZINC000253388426 560039422 /nfs/dbraw/zinc/03/94/22/560039422.db2.gz UTPBMRNHPNUBLT-UGCQDJOBSA-N 0 0 400.427 3.516 10 0 HHAERN O=c1c2ccccc2nc2n1-c1ccccc1C(=O)N[C@H]2Cc1c[nH]c2ccccc12 ZINC000003776135 560189392 /nfs/dbraw/zinc/18/93/92/560189392.db2.gz BUTFEAMXSRJHIM-NRFANRHFSA-N 0 0 406.445 3.894 10 0 in-vitro HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1 ZINC000006781201 568459212 /nfs/dbraw/zinc/45/92/12/568459212.db2.gz KQSHUAFVIJFHRW-UHFFFAOYSA-N 0 0 400.413 3.907 10 0 HHAERN COc1ccc(Cn2c3nnc(-c4cccc(OC)c4)n3c3ccccc3c2=O)cc1 ZINC000006781226 568459231 /nfs/dbraw/zinc/45/92/31/568459231.db2.gz DKNZVTYRGMBJTC-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN O=C(NCc1csc(C2CCN(C(=O)c3cccc(F)c3)CC2)n1)C1CCC1 ZINC000096372654 568684311 /nfs/dbraw/zinc/68/43/11/568684311.db2.gz DEFAAYSQKZSEIU-UHFFFAOYSA-N 0 0 401.507 3.718 10 0 HHAERN CCc1nc(C(C)C)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1ccccc1F ZINC000096316809 568726022 /nfs/dbraw/zinc/72/60/22/568726022.db2.gz GMLJMCPTKAFCFN-UHFFFAOYSA-N 0 0 413.541 3.696 10 0 HHAERN O=C(NCc1ccccc1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=S)[nH]c2c1 ZINC000003630229 568735779 /nfs/dbraw/zinc/73/57/79/568735779.db2.gz UUPDEMCHGHOVIL-UHFFFAOYSA-N 0 0 405.454 3.744 10 0 HHAERN Brc1cnsc1CNCc1cccc(I)c1 ZINC000669380376 569039911 /nfs/dbraw/zinc/03/99/11/569039911.db2.gz YLOOSSUCSPGMNC-UHFFFAOYSA-N 0 0 409.090 3.800 10 0 HHAERN CCOC(=O)C1=C(COc2ccccc2OC)N(C)C(=O)N[C@@H]1c1cccc(C)c1 ZINC000006735226 569103917 /nfs/dbraw/zinc/10/39/17/569103917.db2.gz PKXQKHUPKGPJNC-OAQYLSRUSA-N 0 0 410.470 3.596 10 0 HHAERN CC[C@@H](C)CNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310555 569131748 /nfs/dbraw/zinc/13/17/48/569131748.db2.gz INNSGMACYVHLIC-DYESRHJHSA-N 0 0 418.557 3.696 10 0 HHAERN O=C(Nc1ccc2c(c1)OCCO2)N1CCc2nc(-c3ccc(F)cc3)ncc2C1 ZINC000065168951 569188929 /nfs/dbraw/zinc/18/89/29/569188929.db2.gz ITGFKGMHKLNWQG-UHFFFAOYSA-N 0 0 406.417 3.644 10 0 HHAERN O=C(CC[C@@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NCc1cc(F)cc(F)c1 ZINC000065245206 569204854 /nfs/dbraw/zinc/20/48/54/569204854.db2.gz KOIYDKYQIZEKCG-HNNXBMFYSA-N 0 0 415.488 3.642 10 0 HHAERN CCCCNC(=O)N[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@H](C)CC ZINC000035725010 571313776 /nfs/dbraw/zinc/31/37/76/571313776.db2.gz AWTOQUCTGPFBQY-CZUORRHYSA-N 0 0 419.551 3.666 10 0 HHAERN CC[C@@H]1CN(C(=O)C[C@H]2C(=O)Nc3cc(OC)ccc32)Cc2ccc(Cl)cc2O1 ZINC000102214003 969197502 /nfs/dbraw/zinc/19/75/02/969197502.db2.gz OIBFMPCGPQUXFE-CRAIPNDOSA-N 0 0 414.889 3.974 10 0 HHAERN COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 ZINC000014692407 291253233 /nfs/dbraw/zinc/25/32/33/291253233.db2.gz NLJJSPKWNBUDNS-MYODQAERSA-N 0 0 418.486 3.588 10 0 biogenic,in-vitro HHAERN COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)cc1 ZINC000009714598 132342955 /nfs/dbraw/zinc/34/29/55/132342955.db2.gz VTVSQOALPCLEFG-UHFFFAOYSA-N 0 0 424.526 3.943 10 0 HHAERN CSc1ccccc1N1C(=O)CN(C(=O)c2cc(-c3ccc(C)o3)n[nH]2)C[C@@H]1C ZINC000011912055 132352146 /nfs/dbraw/zinc/35/21/46/132352146.db2.gz JYJXBOATOANATQ-ZDUSSCGKSA-N 0 0 410.499 3.578 10 0 HHAERN CCOc1c(Br)cc(Br)cc1C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000043430870 520590908 /nfs/dbraw/zinc/59/09/08/520590908.db2.gz DXEGOZQTHDSAPT-GFCCVEGCSA-N 0 0 409.118 3.809 10 0 HHAERN CCOc1ccc(CCNC(=O)CC2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000032974230 520949807 /nfs/dbraw/zinc/94/98/07/520949807.db2.gz VANDBJHPAGHKBE-UHFFFAOYSA-N 0 0 408.542 3.995 10 0 HHAERN COc1ccccc1N1CCN(C(=O)c2cn3c(n2)CC[C@H](c2ccccc2)C3)CC1 ZINC000034839939 557468636 /nfs/dbraw/zinc/46/86/36/557468636.db2.gz QKDAVCKHQQCSSO-FQEVSTJZSA-N 0 0 416.525 3.584 10 0 HHAERN COc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C1 ZINC000011664117 558267600 /nfs/dbraw/zinc/26/76/00/558267600.db2.gz BOEWBOUQRYKJBM-OAHLLOKOSA-N 0 0 407.445 3.960 10 0 HHAERN Cc1ccc(C(=O)Nc2cnn(-c3ccc(C(=O)N4CCSCC4)cc3)c2)c(C)c1 ZINC000012280453 558365199 /nfs/dbraw/zinc/36/51/99/558365199.db2.gz BTHSNQCQHYMDNS-UHFFFAOYSA-N 0 0 420.538 3.930 10 0 HHAERN O=C(CCc1cnccn1)N1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012705921 558449835 /nfs/dbraw/zinc/44/98/35/558449835.db2.gz JUSOFZPMZOZDQG-SFHVURJKSA-N 0 0 404.470 3.547 10 0 HHAERN CC[C@@H]1CCCCN1C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1 ZINC000023128784 558536572 /nfs/dbraw/zinc/53/65/72/558536572.db2.gz ZSQRMGJQKWMVMT-QGZVFWFLSA-N 0 0 400.498 3.541 10 0 HHAERN C[N@H+](CCC(=O)[O-])C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240391 559056020 /nfs/dbraw/zinc/05/60/20/559056020.db2.gz BIVPHXPIQHBHGX-UHFFFAOYSA-N 0 0 408.498 3.806 10 0 HHAERN CC[N@H+](CC(=O)[O-])C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240397 559056088 /nfs/dbraw/zinc/05/60/88/559056088.db2.gz BNVOTACJSCYZKK-UHFFFAOYSA-N 0 0 408.498 3.806 10 0 HHAERN COc1cc2c(cc1O)[C@H](c1ccc(O)c(OC)c1)[C@H]1COC(C)(C)OC[C@@H]1C2 ZINC000096023631 559089680 /nfs/dbraw/zinc/08/96/80/559089680.db2.gz SNCSNQKSYHFYSD-YHEJKZAPSA-N 0 0 400.471 3.818 10 0 biogenic HHAERN O=C1C=Cc2ccccc2[C@H]2CCNC(=O)C[C@@H](c3ccccc3)NCCCCN12 ZINC000004098798 560196127 /nfs/dbraw/zinc/19/61/27/560196127.db2.gz DKCWAFAXQGAJSD-XZOQPEGZSA-N 0 0 403.526 3.604 10 0 in-vitro HHAERN CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000169298900 560762923 /nfs/dbraw/zinc/76/29/23/560762923.db2.gz DKZPDNPWKHTWCC-NOGMDXJMSA-N 0 0 414.498 3.941 10 0 HHAERN COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccccn4)cc3C2)cc1F ZINC000012574774 568862430 /nfs/dbraw/zinc/86/24/30/568862430.db2.gz XJNVMAFOUOHFEI-UHFFFAOYSA-N 0 0 405.429 3.680 10 0 HHAERN Cc1ccc(C)c(NC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)c1 ZINC000015782892 569003274 /nfs/dbraw/zinc/00/32/74/569003274.db2.gz GTNFKNXQPQRLNR-UHFFFAOYSA-N 0 0 406.461 3.937 10 0 HHAERN Cc1ccc([C@@H]2c3cccn3CCN2C(=O)CN(C(=O)NC(C)(C)C)C(C)C)cc1 ZINC000035829908 569061873 /nfs/dbraw/zinc/06/18/73/569061873.db2.gz UZYJENBAYAXNSA-JOCHJYFZSA-N 0 0 410.562 3.947 10 0 HHAERN CC(C)(Br)C(=O)[C@H]1CCCN(c2ccccc2Br)C1=O ZINC000536949508 569064388 /nfs/dbraw/zinc/06/43/88/569064388.db2.gz AMDFIFCWHTUVSH-SNVBAGLBSA-N 0 0 403.114 3.935 10 0 HHAERN CC[C@H](C)CNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310558 569131791 /nfs/dbraw/zinc/13/17/91/569131791.db2.gz INNSGMACYVHLIC-UWJYYQICSA-N 0 0 418.557 3.696 10 0 HHAERN COc1ccc([C@@]2(C(=O)c3ccccc3)Oc3cc(OC)cc(OC)c3[C@H]2O)cc1 ZINC000048522824 569358312 /nfs/dbraw/zinc/35/83/12/569358312.db2.gz GONZLTLQPSKWPH-RPWUZVMVSA-N 0 0 406.434 3.917 10 0 HHAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)c3cc(Cc4ccccc4)ccc3O)C2)n1 ZINC000328605965 569418312 /nfs/dbraw/zinc/41/83/12/569418312.db2.gz PXYOHRBOAZGMDJ-GOSISDBHSA-N 0 0 418.497 3.620 10 0 HHAERN CCCN(C)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)[C@@H](CC)c2ccccc2)CC1 ZINC000036250795 571313835 /nfs/dbraw/zinc/31/38/35/571313835.db2.gz PPQBVIUSJZPDRM-GOTSBHOMSA-N 0 0 413.606 3.752 10 0 HHAERN O=C(Cc1ccccc1)N1C[C@@H](c2ccccc2)[C@H](C(=O)NCc2ccc(F)cc2)C1 ZINC000036041267 571313934 /nfs/dbraw/zinc/31/39/34/571313934.db2.gz JSLPHUPWYWKWCE-BJKOFHAPSA-N 0 0 416.496 3.927 10 0 HHAERN Cc1ncc2c(c1CNC(=O)/C=C/c1ccccc1F)CCN(C(=O)/C=C/C(C)C)C2 ZINC000015005553 962625157 /nfs/dbraw/zinc/62/51/57/962625157.db2.gz JJTQTTZIBGVTMN-RUFFMTGISA-N 0 0 421.516 3.956 10 0 HHAERN CC[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)NC1CCCCC1 ZINC000008295717 291250204 /nfs/dbraw/zinc/25/02/04/291250204.db2.gz UCLRDTZLOKUORL-ROUUACIJSA-N 0 0 422.591 3.571 10 0 HHAERN COC[C@H]1Cc2cc(OC)c(OC)cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC ZINC000014654244 291251754 /nfs/dbraw/zinc/25/17/54/291251754.db2.gz CZZKSEXMNQGXJU-ROMRWMGNSA-N 0 0 416.514 3.934 10 0 biogenic HHAERN COc1cccc(N2CCN(C(=O)c3cn4cc(-c5ccccc5)ccc4n3)CC2)c1 ZINC000034830999 132799161 /nfs/dbraw/zinc/79/91/61/132799161.db2.gz CRIPAFQWTDBBKB-UHFFFAOYSA-N 0 0 412.493 3.972 10 0 HHAERN Cc1nc(NC(=O)C2=NCCN2)sc1Cc1cc(C(F)(F)F)ccc1Cl ZINC000036639397 526975317 /nfs/dbraw/zinc/97/53/17/526975317.db2.gz HTHDBSLGGLMLJD-UHFFFAOYSA-N 0 0 402.829 3.655 10 0 HHAERN COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)ccc2n1 ZINC000021986824 536512305 /nfs/dbraw/zinc/51/23/05/536512305.db2.gz GWWXYFLEUXYYEG-UHFFFAOYSA-N 0 0 405.882 3.732 10 0 HHAERN O=C(Nc1cc(=O)[nH]c2c(Br)cc(Br)cc12)c1ccncc1 ZINC000000623879 557020669 /nfs/dbraw/zinc/02/06/69/557020669.db2.gz WFWDZRCQSLRTEJ-UHFFFAOYSA-N 0 0 423.064 3.700 10 0 HHAERN CCOC(=O)c1oc2ccc3c(c2c1C)C(=O)CC1(CCN(C(=O)OCC)CC1)O3 ZINC000004119122 557516192 /nfs/dbraw/zinc/51/61/92/557516192.db2.gz CCLRXFUGTHWDSU-UHFFFAOYSA-N 0 0 415.442 3.874 10 0 HHAERN C[C@@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@@H]2c2ccccc21 ZINC000022657044 557674403 /nfs/dbraw/zinc/67/44/03/557674403.db2.gz WETHWXFLZQHERF-KZULUSFZSA-N 0 0 406.379 3.987 10 0 HHAERN Cc1ccc(C(=O)N2CCC(c3ccn4ncc(C(=O)N5CCCC5)c4c3)CC2)cc1 ZINC000065315613 558259798 /nfs/dbraw/zinc/25/97/98/558259798.db2.gz BFDUZMXFYDDUTL-UHFFFAOYSA-N 0 0 416.525 3.899 10 0 HHAERN COCCCNc1ncnc2sc(C(=O)NCCc3cccc(F)c3)c(C)c21 ZINC000011982724 558306107 /nfs/dbraw/zinc/30/61/07/558306107.db2.gz AGWKRRBLIZVLQO-UHFFFAOYSA-N 0 0 402.495 3.560 10 0 HHAERN CCOc1ccccc1NC(=O)N1CCc2c(c(COc3ccccc3)nn2C)C1 ZINC000064565948 558306440 /nfs/dbraw/zinc/30/64/40/558306440.db2.gz NNBDEBKZUDCYOC-UHFFFAOYSA-N 0 0 406.486 3.988 10 0 HHAERN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)CC2=CCCCC2)C3)nc1 ZINC000012330481 558385506 /nfs/dbraw/zinc/38/55/06/558385506.db2.gz NFMSCYHAWABRMK-IBGZPJMESA-N 0 0 406.482 3.845 10 0 HHAERN COc1cccc(CCNc2ncnc3sc(C(=O)NCc4ccon4)c(C)c32)c1 ZINC000014970043 558687057 /nfs/dbraw/zinc/68/70/57/558687057.db2.gz BMTIEOMBDZODTH-UHFFFAOYSA-N 0 0 423.498 3.581 10 0 HHAERN CCOc1ccccc1-c1nc(CN2CCNC(=O)[C@@H]2c2cccc(F)c2)c(C)o1 ZINC000039355047 558820219 /nfs/dbraw/zinc/82/02/19/558820219.db2.gz UEYCDYLAMDKJJF-NRFANRHFSA-N 0 0 409.461 3.861 10 0 HHAERN CCN(C(=O)Cn1c2cc(-c3noc(C)n3)ccc2n(C(C)C)c1=O)c1ccccc1 ZINC000033306793 559051536 /nfs/dbraw/zinc/05/15/36/559051536.db2.gz PRLPBDOYYVTCIV-UHFFFAOYSA-N 0 0 419.485 3.795 10 0 HHAERN Cc1nn(CCCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(=O)c2cc3sccc3n21 ZINC000005109207 559246923 /nfs/dbraw/zinc/24/69/23/559246923.db2.gz ZGVUVIAMYGPJQT-OFQRWUPVSA-N 0 0 400.548 3.740 10 0 HHAERN C[C@@H]1CCC[C@]2(C1)OC[C@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F ZINC000103048550 560836962 /nfs/dbraw/zinc/83/69/62/560836962.db2.gz KSNCCMNXFUQGEN-NYQDVAGCSA-N 0 0 410.489 3.890 10 0 HHAERN CCOc1ccc(NC(=O)N2CCc3c(=O)[nH]c(-c4ccc(F)cc4)nc3C2)cc1 ZINC000097151940 568714371 /nfs/dbraw/zinc/71/43/71/568714371.db2.gz IOEBWYZAHOOEBE-UHFFFAOYSA-N 0 0 408.433 3.565 10 0 HHAERN CCn1nc(C)cc1C(=O)NCc1nc(-c2ccccc2NC(=O)C2CCC2)oc1C ZINC000014994490 568722352 /nfs/dbraw/zinc/72/23/52/568722352.db2.gz HSYOBYQRWGNTRV-UHFFFAOYSA-N 0 0 421.501 3.843 10 0 HHAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@H]5OCCC(=O)[C@]5(O)[C@@]4(C)CC[C@H]32)C1 ZINC000253612299 568755266 /nfs/dbraw/zinc/75/52/66/568755266.db2.gz HRBQZEAFBRSQRN-RNQBLMLISA-N 0 0 402.531 3.580 10 0 HHAERN Cc1cccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4ccccc4)cc23)c1 ZINC000021867102 568755859 /nfs/dbraw/zinc/75/58/59/568755859.db2.gz HVFPSGDLPDQOKZ-UHFFFAOYSA-N 0 0 409.449 3.889 10 0 HHAERN CCCCCNC(=O)c1ccc2c(=O)[nH]c3c(-c4ccc(OC)cc4)nnn3c2c1 ZINC000021867722 568755871 /nfs/dbraw/zinc/75/58/71/568755871.db2.gz PCVBRIWNXWTSSS-UHFFFAOYSA-N 0 0 405.458 3.579 10 0 HHAERN O=C([C@H]1CCC(=O)N(CC2CCCCC2)C1)N1CCOc2ccc(Cl)cc2C1 ZINC000012747548 568933393 /nfs/dbraw/zinc/93/33/93/568933393.db2.gz TXIYEIOJPRRPBM-KRWDZBQOSA-N 0 0 404.938 3.880 10 0 HHAERN COc1ccccc1C(=O)N1CCC2(CC1)SCCN2C(=O)/C=C/c1ccccc1 ZINC000035768241 569058173 /nfs/dbraw/zinc/05/81/73/569058173.db2.gz PJFHOQOPZRWVQL-VAWYXSNFSA-N 0 0 422.550 3.916 10 0 HHAERN COc1ccc2c(c1)[C@]1(SCCN1C(=O)C(C)C)C(=O)N2Cc1ccccc1F ZINC000036165884 569103264 /nfs/dbraw/zinc/10/32/64/569103264.db2.gz BEGWKDDZBNLGHP-QFIPXVFZSA-N 0 0 414.502 3.765 10 0 HHAERN CCC(=O)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1)CC(C)C ZINC000006775697 569118948 /nfs/dbraw/zinc/11/89/48/569118948.db2.gz XFFDLYYRSBDNHE-QFIPXVFZSA-N 0 0 401.938 3.968 10 0 HHAERN CCCN1C(=O)CN(C2CCCCC2)C(=O)[C@@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000006921275 569182469 /nfs/dbraw/zinc/18/24/69/569182469.db2.gz RIXQKQBOIAJMKT-QFIPXVFZSA-N 0 0 402.535 3.937 10 0 HHAERN O=C(Cc1ccc(N(Cc2ccccc2)C(=O)c2ccccc2)cc1)N1CCOCC1 ZINC000037557255 571314040 /nfs/dbraw/zinc/31/40/40/571314040.db2.gz OSIXCUGNVXOIEC-UHFFFAOYSA-N 0 0 414.505 3.935 10 0 HHAERN CCOC(=O)[C@]1(O)CCCC[C@@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960941 571314154 /nfs/dbraw/zinc/31/41/54/571314154.db2.gz HTVUYQPVCGBWCG-URXFXBBRSA-N 0 0 409.482 3.762 10 0 HHAERN Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(C(C)C)cc4)CO[C@H]23)cc1 ZINC000004235680 291257375 /nfs/dbraw/zinc/25/73/75/291257375.db2.gz BGLSQYRIIGLXTK-DXBBTUNJSA-N 0 0 424.497 3.632 10 0 biogenic HHAERN O=C(NCc1ccccc1)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670251 132268476 /nfs/dbraw/zinc/26/84/76/132268476.db2.gz GDUOEHNOCCXYFF-QFIPXVFZSA-N 0 0 407.857 3.854 10 0 HHAERN CC(=O)N1CCN(c2nc(CN(C)[C@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160127 132355426 /nfs/dbraw/zinc/35/54/26/132355426.db2.gz KDOWNWVXOQYHNN-MRXNPFEDSA-N 0 0 409.559 3.553 10 0 HHAERN CCn1c2nnc(COc3ccc(Cl)c4c3C(=O)C[C@@H]4C)n2c2ccccc2c1=O ZINC000031856313 523299666 /nfs/dbraw/zinc/29/96/66/523299666.db2.gz HSDSCFLWONADHV-LBPRGKRZSA-N 0 0 422.872 3.986 10 0 HHAERN COc1cc2c(cc1OC)[C@H](CNC(=O)C(C)C)N(Cc1ccccc1F)CC2 ZINC000034855690 557477203 /nfs/dbraw/zinc/47/72/03/557477203.db2.gz ITFYQOAPFNWQMX-FQEVSTJZSA-N 0 0 400.494 3.715 10 0 HHAERN COc1cccc(CN(Cc2ccccc2)C(=S)NC[C@H]2CCCO2)c1OC ZINC000006248760 557696333 /nfs/dbraw/zinc/69/63/33/557696333.db2.gz OYCRCYKROXRHKX-LJQANCHMSA-N 0 0 400.544 3.760 10 0 HHAERN CN1C(=O)C[C@](CC(=O)N2CCC(c3ccccc3)CC2)(c2ccccc2Cl)C1=O ZINC000014880186 558675681 /nfs/dbraw/zinc/67/56/81/558675681.db2.gz STKKKWHARDJLFG-DEOSSOPVSA-N 0 0 424.928 3.763 10 0 HHAERN CC(C)C(=O)N(Cc1ccco1)Cc1cccc(OCc2nc(CO)cs2)c1 ZINC000036094211 558858543 /nfs/dbraw/zinc/85/85/43/558858543.db2.gz ATRPQXRKWOVPIN-UHFFFAOYSA-N 0 0 400.500 3.992 10 0 HHAERN CCN(CC)c1nc2ccccc2nc1C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000033085997 558870533 /nfs/dbraw/zinc/87/05/33/558870533.db2.gz JLRFLKFOGQRKRR-UHFFFAOYSA-N 0 0 405.502 3.565 10 0 HHAERN CC(C)(C)[C@H](Cn1ccnc1)NC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000058438404 558927138 /nfs/dbraw/zinc/92/71/38/558927138.db2.gz PBCVVSJRKWFDEI-INIZCTEOSA-N 0 0 412.519 3.828 10 0 HHAERN CCCCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl ZINC000034201468 560587480 /nfs/dbraw/zinc/58/74/80/560587480.db2.gz HWXWNNQOYKARHH-XNTDXEJSSA-N 0 0 404.875 3.902 10 0 HHAERN Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N(CC4CC4)C[C@H]4CCCO4)C3)nc2c1 ZINC000244811809 560770773 /nfs/dbraw/zinc/77/07/73/560770773.db2.gz SLPUODFLPUMGEM-NHCUHLMSSA-N 0 0 422.573 3.881 10 0 HHAERN Cc1c(Cl)cccc1NC(=O)C1CCN(C(=O)c2cc(-c3cccnc3)n[nH]2)CC1 ZINC000096324679 568734333 /nfs/dbraw/zinc/73/43/33/568734333.db2.gz FDZDWUUQQCJHGX-UHFFFAOYSA-N 0 0 423.904 3.924 10 0 HHAERN COCCN(Cc1cc(NC(=O)C2CCC2)ccc1N(C)C)C(=O)c1cccs1 ZINC000006707977 569041259 /nfs/dbraw/zinc/04/12/59/569041259.db2.gz XATKAXLOWQJDML-UHFFFAOYSA-N 0 0 415.559 3.842 10 0 HHAERN CC(C)Cn1c(CN(C(=O)C(C)C)C2CC2)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036030123 569079244 /nfs/dbraw/zinc/07/92/44/569079244.db2.gz NCEHUDNUEKBQCA-UHFFFAOYSA-N 0 0 417.575 3.660 10 0 HHAERN O=C(NCCc1nnc(Cc2cccc(Cl)c2)[nH]1)c1ccccc1Br ZINC000064969444 569137997 /nfs/dbraw/zinc/13/79/97/569137997.db2.gz CUURJRPSYNEOMK-UHFFFAOYSA-N 0 0 419.710 3.784 10 0 HHAERN Cc1ccc(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)cc1 ZINC000065008136 569152792 /nfs/dbraw/zinc/15/27/92/569152792.db2.gz SYHKUTQFDREFSI-UHFFFAOYSA-N 0 0 405.502 3.782 10 0 HHAERN Cc1ccccc1NC(=O)Cn1c(=O)cccc1-c1nc(-c2ccc(F)cc2)no1 ZINC000065150281 569184751 /nfs/dbraw/zinc/18/47/51/569184751.db2.gz IQLUWOFBXQOSEE-UHFFFAOYSA-N 0 0 404.401 3.652 10 0 HHAERN O=C(N[C@@H](c1nnc(N2CCCC2)o1)c1ccccc1)c1cc(F)ccc1Cl ZINC000065209478 569195544 /nfs/dbraw/zinc/19/55/44/569195544.db2.gz HMECRPJSFGYBSE-QGZVFWFLSA-N 0 0 400.841 3.982 10 0 HHAERN COc1ccc([C@]2(C(=O)c3ccccc3)Oc3cc(OC)cc(OC)c3[C@@H]2O)cc1 ZINC000048522830 569358345 /nfs/dbraw/zinc/35/83/45/569358345.db2.gz GONZLTLQPSKWPH-BJKOFHAPSA-N 0 0 406.434 3.917 10 0 HHAERN COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000085511946 291255059 /nfs/dbraw/zinc/25/50/59/291255059.db2.gz MFIHSKBTNZNJIK-QDGJQWLKSA-N 0 0 416.470 3.805 10 0 biogenic,in-vitro HHAERN O=C(CSc1nnnn1-c1ccccc1C(F)(F)F)N1CCCc2ccccc21 ZINC000008819023 132333504 /nfs/dbraw/zinc/33/35/04/132333504.db2.gz RQAFYBFPNPEJAE-UHFFFAOYSA-N 0 0 419.432 3.753 10 0 HHAERN CC(=O)N1CCN(c2nc(CN(C)[C@@H](C)c3cccs3)nc3ccccc32)CC1 ZINC000012160134 132355411 /nfs/dbraw/zinc/35/54/11/132355411.db2.gz KDOWNWVXOQYHNN-INIZCTEOSA-N 0 0 409.559 3.553 10 0 HHAERN NC(=O)[C@@H]1[C@@H](c2cccc(NC(=O)c3cccs3)c2)OC(=O)N1Cc1ccccc1 ZINC000040406973 526985801 /nfs/dbraw/zinc/98/58/01/526985801.db2.gz FHHRPXGYBRABNO-RBUKOAKNSA-N 0 0 421.478 3.548 10 0 HHAERN Cc1cccc(COC[C@@H]2CN(C(=O)[C@@H](C)Oc3ccccc3Cl)CCO2)c1 ZINC000022347432 558482597 /nfs/dbraw/zinc/48/25/97/558482597.db2.gz HYOGWICDNCZSHG-MJGOQNOKSA-N 0 0 403.906 3.860 10 0 HHAERN O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccc(N3CCOCC3)nn2)cc1 ZINC000064989246 558559943 /nfs/dbraw/zinc/55/99/43/558559943.db2.gz AMKKAEGIIVXTHU-UHFFFAOYSA-N 0 0 408.889 3.564 10 0 HHAERN Cc1nn(-c2ccc(F)cc2)c2c1c(=O)c(C(=O)Nc1ccc(C)c(F)c1)cn2C ZINC000033280020 559043523 /nfs/dbraw/zinc/04/35/23/559043523.db2.gz KBYBIMKGTQXMOF-UHFFFAOYSA-N 0 0 408.408 3.872 10 0 HHAERN O=C([O-])C1CC[NH+](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240450 559056262 /nfs/dbraw/zinc/05/62/62/559056262.db2.gz HCGFVBDWTOPFAF-UHFFFAOYSA-N 0 0 408.498 3.712 10 0 HHAERN COCCCN(CC(=O)N(Cc1ccco1)Cc1ccccc1)C(=O)c1ccco1 ZINC000004920968 559206835 /nfs/dbraw/zinc/20/68/35/559206835.db2.gz NAYCHNIAGPFHMF-UHFFFAOYSA-N 0 0 410.470 3.580 10 0 HHAERN CSc1ccccc1OCc1cc(C(=O)N2CCC[C@H]2c2nonc2C)no1 ZINC000011816202 559260347 /nfs/dbraw/zinc/26/03/47/559260347.db2.gz BNVAAHOBYVUHFX-HNNXBMFYSA-N 0 0 400.460 3.644 10 0 HHAERN O=C1C=Cc2ccccc2[C@@H]2CCNC(=O)C[C@H](c3ccccc3)NCCCCN12 ZINC000004098801 560196109 /nfs/dbraw/zinc/19/61/09/560196109.db2.gz DKCWAFAXQGAJSD-PKTZIBPZSA-N 0 0 403.526 3.604 10 0 in-vitro HHAERN COc1ccnc(C[S@](=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C ZINC000005116096 560200742 /nfs/dbraw/zinc/20/07/42/560200742.db2.gz YBCJDBBYBFMVEG-GDLZYMKVSA-N 0 0 411.527 3.721 10 0 in-vitro HHAERN O=C1N(COCc2ccccc2)c2ncccc2C1(Br)Br ZINC000584904568 560739796 /nfs/dbraw/zinc/73/97/96/560739796.db2.gz AUJQFWKBYIGLAT-UHFFFAOYSA-N 0 0 412.081 3.545 10 0 HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c(OC)c1 ZINC000006781124 568459187 /nfs/dbraw/zinc/45/91/87/568459187.db2.gz ZURVCCLEJQSFSP-UHFFFAOYSA-N 0 0 412.449 3.777 10 0 HHAERN COc1cc(NC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc(OC)c1 ZINC000020531154 568627109 /nfs/dbraw/zinc/62/71/09/568627109.db2.gz LTFTYBKXPJKVIF-QHCPKHFHSA-N 0 0 416.477 3.910 10 0 HHAERN Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)NCCc3ccc(Cl)cc3)n21 ZINC000002947827 568726734 /nfs/dbraw/zinc/72/67/34/568726734.db2.gz TWJFHLWPUIKRAG-HNNXBMFYSA-N 0 0 408.889 3.531 10 0 HHAERN Cc1ccc(C(=O)Nc2cnc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000096399405 568748029 /nfs/dbraw/zinc/74/80/29/568748029.db2.gz BJQSGRSNUJFEJO-UHFFFAOYSA-N 0 0 422.529 3.795 10 0 HHAERN O=C(NCCc1ccccc1)c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1 ZINC000021867043 568755857 /nfs/dbraw/zinc/75/58/57/568755857.db2.gz VAOXFKRGOSSPRY-UHFFFAOYSA-N 0 0 409.449 3.623 10 0 HHAERN O=C(NCc1ccccc1)c1ccc2c(=O)[nH]c3c(-c4ccccc4F)nnn3c2c1 ZINC000021867339 568755905 /nfs/dbraw/zinc/75/59/05/568755905.db2.gz AQKKJMOREIDLGO-UHFFFAOYSA-N 0 0 413.412 3.719 10 0 HHAERN CCOC(=O)c1c(C)c(C(=O)CN(Cc2ccc(F)cc2)C(=O)C(C)C)c(C)n1C ZINC000035992606 569074777 /nfs/dbraw/zinc/07/47/77/569074777.db2.gz URERWRZFRGADAK-UHFFFAOYSA-N 0 0 416.493 3.825 10 0 HHAERN Cc1ccc(-c2cc(C(=O)N[C@H](Cc3ccccc3)C(=O)NC3CC3)no2)cc1C ZINC000036001623 569075231 /nfs/dbraw/zinc/07/52/31/569075231.db2.gz VNRNKBOEUWKTNV-HXUWFJFHSA-N 0 0 403.482 3.578 10 0 HHAERN COCCN(Cc1csc(COc2ccccc2OC)n1)C(=O)c1ccco1 ZINC000036105686 569092848 /nfs/dbraw/zinc/09/28/48/569092848.db2.gz KKGYFYIAKVHTLL-UHFFFAOYSA-N 0 0 402.472 3.613 10 0 HHAERN Cc1ccc(C(=O)Nc2cnc(N3CCC[C@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000064978920 569140773 /nfs/dbraw/zinc/14/07/73/569140773.db2.gz JABMDBQPNVAVBE-GOSISDBHSA-N 0 0 422.529 3.653 10 0 HHAERN C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CCN1C(=O)C1CCC1 ZINC000037623715 569310683 /nfs/dbraw/zinc/31/06/83/569310683.db2.gz IAOVRPLFXOIXIZ-ZDUSSCGKSA-N 0 0 404.873 3.899 10 0 HHAERN CCc1nnc(OCC(=O)NCc2ccccc2Cl)c2cc3cc(F)ccc3n21 ZINC000008913737 569390965 /nfs/dbraw/zinc/39/09/65/569390965.db2.gz MWEHHTDUFPTQTK-UHFFFAOYSA-N 0 0 412.852 3.933 10 0 HHAERN NC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2nnc(C3CCC3)o2)C1 ZINC000328604044 569417151 /nfs/dbraw/zinc/41/71/51/569417151.db2.gz IFEGOSZKBGINBJ-INIZCTEOSA-N 0 0 406.490 3.786 10 0 HHAERN Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCCCC3)c12 ZINC000002923509 132259588 /nfs/dbraw/zinc/25/95/88/132259588.db2.gz STLUVLYNZDINEH-UHFFFAOYSA-N 0 0 421.570 3.952 10 0 HHAERN O=C(CSc1nnnn1-c1cccc(C(F)(F)F)c1)N1CCCc2ccccc21 ZINC000008819022 132333496 /nfs/dbraw/zinc/33/34/96/132333496.db2.gz ABYGVIZAGZARDJ-UHFFFAOYSA-N 0 0 419.432 3.753 10 0 HHAERN O=C([C@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@H](O)c2cccs2)CC1 ZINC000011839785 558286182 /nfs/dbraw/zinc/28/61/82/558286182.db2.gz IYSOLTLIDNKZKQ-QUCCMNQESA-N 0 0 402.491 3.547 10 0 HHAERN COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2cc(C)ccc2C)cc1 ZINC000020357214 558357683 /nfs/dbraw/zinc/35/76/83/558357683.db2.gz VCFRMVAVNWNOEI-UHFFFAOYSA-N 0 0 413.587 3.843 10 0 HHAERN CC[C@H](COC)NC(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 ZINC000012454417 558416799 /nfs/dbraw/zinc/41/67/99/558416799.db2.gz NRUIGCNJFPFRLQ-OAHLLOKOSA-N 0 0 411.531 3.731 10 0 HHAERN CCOc1ccccc1-c1nc(CN2CCNC(=O)[C@H]2c2cccc(F)c2)c(C)o1 ZINC000039355048 558820209 /nfs/dbraw/zinc/82/02/09/558820209.db2.gz UEYCDYLAMDKJJF-OAQYLSRUSA-N 0 0 409.461 3.861 10 0 HHAERN COC(=O)C1=NOC2(C1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000096034571 559089886 /nfs/dbraw/zinc/08/98/86/559089886.db2.gz FNQVWUDSCQBCSK-UHFFFAOYSA-N 0 0 420.465 3.719 10 0 HHAERN O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)NC2CCCCC2)cc1 ZINC000004880442 559196288 /nfs/dbraw/zinc/19/62/88/559196288.db2.gz LSJGDQRLRBNEKG-UHFFFAOYSA-N 0 0 420.556 3.613 10 0 HHAERN Cc1oc(-c2cccc(NS(=O)(=O)C(C)C)c2)nc1CNC(=O)[C@@H]1CC=CCC1 ZINC000011785329 559259303 /nfs/dbraw/zinc/25/93/03/559259303.db2.gz IBBZLXGJFCHAOD-MRXNPFEDSA-N 0 0 417.531 3.773 10 0 HHAERN O=C(Nn1c(=O)c2ccccc2nc1-c1cccs1)c1cc2ccccc2oc1=O ZINC000034201569 560587570 /nfs/dbraw/zinc/58/75/70/560587570.db2.gz GQNLBMDUTGKQTM-UHFFFAOYSA-N 0 0 415.430 3.615 10 0 HHAERN Cn1c(CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)nc2ccccc2c1=O ZINC000583621944 560777350 /nfs/dbraw/zinc/77/73/50/560777350.db2.gz WSLDPPGCICSLTE-LJQANCHMSA-N 0 0 419.460 3.850 10 0 HHAERN C[C@@H]1CCC[C@@]2(C1)OC[C@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F ZINC000103048542 560836967 /nfs/dbraw/zinc/83/69/67/560836967.db2.gz KSNCCMNXFUQGEN-JKHABCDFSA-N 0 0 410.489 3.890 10 0 HHAERN COc1cccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)c1O ZINC000006781149 568459208 /nfs/dbraw/zinc/45/92/08/568459208.db2.gz RILOQGNNIAKUBB-UHFFFAOYSA-N 0 0 412.449 3.782 10 0 HHAERN CCn1c2ccc(-c3noc([C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)n3)cc2[nH]c1=O ZINC000096321547 568676116 /nfs/dbraw/zinc/67/61/16/568676116.db2.gz VZJQXQDYFAPFKB-MRXNPFEDSA-N 0 0 417.469 3.537 10 0 HHAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OCCC(=O)[C@]5(O)[C@@]4(C)CC[C@H]32)C1 ZINC000253612297 568755287 /nfs/dbraw/zinc/75/52/87/568755287.db2.gz HRBQZEAFBRSQRN-CYNOTCBQSA-N 0 0 402.531 3.580 10 0 HHAERN CCOC(=O)CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1Cl ZINC000004992154 568962057 /nfs/dbraw/zinc/96/20/57/568962057.db2.gz LEHLTQVJEIJHCP-UHFFFAOYSA-N 0 0 403.866 3.871 10 0 HHAERN CCOc1ccccc1CNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccccc1 ZINC000015773985 568998836 /nfs/dbraw/zinc/99/88/36/568998836.db2.gz CLXBLNHHZPIGLQ-JOCHJYFZSA-N 0 0 400.478 3.973 10 0 HHAERN O=C(CNC(=O)c1ccccc1)Nc1ccsc1-c1nc(-c2ccccc2)no1 ZINC000064459801 569063076 /nfs/dbraw/zinc/06/30/76/569063076.db2.gz WMRDKWYRNATVRV-UHFFFAOYSA-N 0 0 404.451 3.834 10 0 HHAERN COc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000064755996 569089677 /nfs/dbraw/zinc/08/96/77/569089677.db2.gz RFEIDWUMQKLGAX-UHFFFAOYSA-N 0 0 418.902 3.898 10 0 HHAERN CCOC(=O)C1=C(COc2ccccc2OC)N(C)C(=O)N[C@H]1c1cccc(C)c1 ZINC000006735227 569103950 /nfs/dbraw/zinc/10/39/50/569103950.db2.gz PKXQKHUPKGPJNC-NRFANRHFSA-N 0 0 410.470 3.596 10 0 HHAERN Cc1nc2ccc(S(=O)(=O)CCC(=O)NCc3ccccc3Cl)cc2s1 ZINC000006859621 569157231 /nfs/dbraw/zinc/15/72/31/569157231.db2.gz DMFAABAUMICFJP-UHFFFAOYSA-N 0 0 408.932 3.738 10 0 HHAERN COC(=O)NC1CCN(c2ccccc2C(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000037524609 569303875 /nfs/dbraw/zinc/30/38/75/569303875.db2.gz LQIVVLLXCADWOE-NRFANRHFSA-N 0 0 407.514 3.819 10 0 HHAERN Cc1ccc(CNC(=O)NCCCn2c3ncccc3nc2-c2ccncc2)cc1 ZINC000033025673 571315818 /nfs/dbraw/zinc/31/58/18/571315818.db2.gz NQCKISIIQYWFCM-UHFFFAOYSA-N 0 0 400.486 3.691 10 0 HHAERN O=C(CN1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cnc2ccccn12 ZINC000014989886 962619633 /nfs/dbraw/zinc/61/96/33/962619633.db2.gz SVISKNFSYUEWSB-QHCPKHFHSA-N 0 0 412.493 3.586 10 0 HHAERN C[NH+](C)CCCOc1c(Br)cc(/C=C/C(=O)[O-])cc1Br ZINC000137999555 291250432 /nfs/dbraw/zinc/25/04/32/291250432.db2.gz CEJAIYZSSZZLIZ-SNAWJCMRSA-N 0 0 407.102 3.640 10 0 HHAERN O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCCC3)N1CCN(c2ccccc2)CC1 ZINC000006902082 132320316 /nfs/dbraw/zinc/32/03/16/132320316.db2.gz JUAZLXRKEMXYAD-UHFFFAOYSA-N 0 0 409.555 3.948 10 0 HHAERN O=C1CCCC[C@]1(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc2c1NCC2 ZINC000089210456 526973539 /nfs/dbraw/zinc/97/35/39/526973539.db2.gz GEMLPSCMIODPLK-FQEVSTJZSA-N 0 0 404.919 3.625 10 0 HHAERN Cc1c(C)n(Cc2ccc(C(F)(F)F)cc2)c(N)c1S(=O)(=O)c1ccccn1 ZINC000001047510 557157204 /nfs/dbraw/zinc/15/72/04/557157204.db2.gz DUSLBVIOPURTMY-UHFFFAOYSA-N 0 0 409.433 3.982 10 0 HHAERN COc1ccc(C(=O)CSc2nc(C)c(Cc3cccc(F)c3)c(=O)n2C)cc1 ZINC000004559960 558727137 /nfs/dbraw/zinc/72/71/37/558727137.db2.gz UPQPFANSCVYSIV-UHFFFAOYSA-N 0 0 412.486 3.802 10 0 HHAERN CC(=O)Nc1ccc(C(=O)N2CCN(Cc3nc(-c4ccccc4)oc3C)CC2)cc1 ZINC000033252221 558920456 /nfs/dbraw/zinc/92/04/56/558920456.db2.gz JRJNYLDPUMPHIJ-UHFFFAOYSA-N 0 0 418.497 3.566 10 0 HHAERN CCC[C@H](C(=O)[O-])[NH+]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000725240709 559067298 /nfs/dbraw/zinc/06/72/98/559067298.db2.gz XUAGCDONODYBTK-JOCHJYFZSA-N 0 0 408.498 3.806 10 0 HHAERN CC(/C=C/[C@@H](O)C/C=C/C=C(\C)C(=O)N[C@@H](C)CO)=C\[C@@H](C)[C@@H](O)/C(C)=C/C(C)C ZINC000004102362 560196854 /nfs/dbraw/zinc/19/68/54/560196854.db2.gz GADFOYPOADGIMS-VLRIJIEJSA-N 0 0 419.606 3.839 10 0 in-vitro HHAERN O=C(Oc1cccc2cccnc21)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004145963 560893119 /nfs/dbraw/zinc/89/31/19/560893119.db2.gz HAFGRFNXOHNRNL-ALFLXDJESA-N 0 0 412.445 3.990 10 0 HHAERN COc1ccc(Cn2c3nnc(-c4ccc(F)cc4)n3c3ccccc3c2=O)cc1 ZINC000006781225 568459198 /nfs/dbraw/zinc/45/91/98/568459198.db2.gz UOHNGIBRJZKRPJ-UHFFFAOYSA-N 0 0 400.413 3.907 10 0 HHAERN Cc1c(C(=O)NCc2ccccc2)sc2ncn(Cc3ccccc3F)c(=O)c12 ZINC000002911043 568815858 /nfs/dbraw/zinc/81/58/58/568815858.db2.gz QBCRGUIAJCSKTB-UHFFFAOYSA-N 0 0 407.470 3.884 10 0 HHAERN Cc1ccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)NCc4cccs4)cc23)cc1 ZINC000015860927 569015421 /nfs/dbraw/zinc/01/54/21/569015421.db2.gz DIHSKLACCNWPMA-UHFFFAOYSA-N 0 0 415.478 3.950 10 0 HHAERN CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N[C@H]2CCCC[C@H]2C)cc1 ZINC000245296183 569055582 /nfs/dbraw/zinc/05/55/82/569055582.db2.gz LADPYDOGOYISPD-NKNQFRNOSA-N 0 0 423.513 3.977 10 0 HHAERN CCC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(OC)cc1 ZINC000035805519 569060668 /nfs/dbraw/zinc/06/06/68/569060668.db2.gz QGBJIWUQFQAQJW-UPCLLVRISA-N 0 0 412.530 3.727 10 0 HHAERN O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@H]1CCCc2ccccc21 ZINC000669678974 569070334 /nfs/dbraw/zinc/07/03/34/569070334.db2.gz SGNRHEDBLPGDDC-SFHVURJKSA-N 0 0 406.404 3.899 10 0 HHAERN CCOC(=O)C1=C(CN2CCC(C)CC2)N(C)C(=O)N[C@H]1c1cccc(Cl)c1 ZINC000035991043 569074515 /nfs/dbraw/zinc/07/45/15/569074515.db2.gz RZUPBMQJNQQCPJ-IBGZPJMESA-N 0 0 405.926 3.585 10 0 HHAERN Cc1ccc(C(=O)N2CCC3(CC2)N[C@H](CC(C)C)C(=O)N3Cc2ccccc2)cc1 ZINC000036028857 569078257 /nfs/dbraw/zinc/07/82/57/569078257.db2.gz MWVQKSSYOUSLLJ-HSZRJFAPSA-N 0 0 419.569 3.974 10 0 HHAERN COc1cccc(C(=O)CSc2nnc(NC(=O)c3ccccc3OC)s2)c1 ZINC000006833772 569148408 /nfs/dbraw/zinc/14/84/08/569148408.db2.gz KABMNVINWPLFMC-UHFFFAOYSA-N 0 0 415.496 3.783 10 0 HHAERN CC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(COc3ccccc3)o2)c(F)c1 ZINC000007090782 569219478 /nfs/dbraw/zinc/21/94/78/569219478.db2.gz WIYNPSHXYZLXPE-UHFFFAOYSA-N 0 0 411.385 3.996 10 0 HHAERN Cc1cccc(C)c1NS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000013997838 569258371 /nfs/dbraw/zinc/25/83/71/569258371.db2.gz XJMVDHNTYKMGAR-UHFFFAOYSA-N 0 0 406.463 3.905 10 0 HHAERN CCOc1ccc(N2CCN(C(=O)c3cccc(Br)c3)[C@@H](C)C2=O)cc1 ZINC000037520650 569302793 /nfs/dbraw/zinc/30/27/93/569302793.db2.gz YVYSTLICOCWPID-AWEZNQCLSA-N 0 0 417.303 3.725 10 0 HHAERN NC(=O)c1c[nH]nc1[C@H]1CCCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)C1 ZINC000328608549 569419629 /nfs/dbraw/zinc/41/96/29/569419629.db2.gz ZNVXCLNQVIZSHR-ZDUSSCGKSA-N 0 0 411.487 3.525 10 0 HHAERN O=S(=O)(c1ccc(Cl)s1)N1CCC(CO)(CCOc2ccccc2)CC1 ZINC000019732362 569429503 /nfs/dbraw/zinc/42/95/03/569429503.db2.gz BIPDFWNIBZHRNV-UHFFFAOYSA-N 0 0 415.964 3.634 10 0 HHAERN FC(F)(F)c1ccnc(N2CCC3(C[C@@H]3c3nc(-c4cccnc4)no3)CC2)n1 ZINC000069842867 571246591 /nfs/dbraw/zinc/24/65/91/571246591.db2.gz ROMJFELAACEJDN-CYBMUJFWSA-N 0 0 402.380 3.715 10 0 HHAERN O=C(Nc1ccccc1)c1nnc([C@@H]2CCCN(C(=O)NCc3ccccc3)C2)s1 ZINC000033113519 571309101 /nfs/dbraw/zinc/30/91/01/571309101.db2.gz VAQFZDXWSWCNDM-QGZVFWFLSA-N 0 0 421.526 3.880 10 0 HHAERN Cc1ncc(OC[C@]2(c3cccc(F)c3)C[C@@H]2C(=O)Nc2ccc(F)cn2)c(C)n1 ZINC000209650589 571314449 /nfs/dbraw/zinc/31/44/49/571314449.db2.gz MUGXRYIUWFITCP-GCJKJVERSA-N 0 0 410.424 3.742 10 0 HHAERN COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)CCCC3)cc1)C(=O)OC ZINC000027103304 581099712 /nfs/dbraw/zinc/09/97/12/581099712.db2.gz OWWFIAVRQGBXIV-UHFFFAOYSA-N 0 0 412.482 3.528 10 0 HHAERN NC(=O)C1CCN(c2nc(Cc3ccccc3)nc3sc4c(c32)CCCC4)CC1 ZINC000002921816 132259596 /nfs/dbraw/zinc/25/95/96/132259596.db2.gz SEVWGPSDMUWCTB-UHFFFAOYSA-N 0 0 406.555 3.863 10 0 HHAERN CC(=O)N1CCSc2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc21 ZINC000032943724 519604001 /nfs/dbraw/zinc/60/40/01/519604001.db2.gz KCCUIGBBGKHJCL-UHFFFAOYSA-N 0 0 414.552 3.623 10 0 HHAERN CCOC(=O)/C=C1\CN([C@H](C(=O)C2CC2)c2ccccc2F)CC[C@H]1SC(C)=O ZINC000040810915 520399804 /nfs/dbraw/zinc/39/98/04/520399804.db2.gz YLDYDAMEIDTDLR-SXRVEZIQSA-N 0 0 419.518 3.689 10 0 in-vitro HHAERN C[C@@H]1CC(=O)c2c1c(Cl)ccc2OCc1nnc2n1c1ccccc1c(=O)n2C ZINC000031856872 526218575 /nfs/dbraw/zinc/21/85/75/526218575.db2.gz BKFSHQHLQQGHSV-LLVKDONJSA-N 0 0 408.845 3.504 10 0 HHAERN O=C1CCCC[C@@]1(NS(=O)(=O)c1ccc(Cl)cc1)c1cccc2c1NCC2 ZINC000089210453 526972387 /nfs/dbraw/zinc/97/23/87/526972387.db2.gz GEMLPSCMIODPLK-HXUWFJFHSA-N 0 0 404.919 3.625 10 0 HHAERN NC(=O)[C@H]1[C@@H](c2cccc(NC(=O)c3cccs3)c2)OC(=O)N1Cc1ccccc1 ZINC000040406976 527014844 /nfs/dbraw/zinc/01/48/44/527014844.db2.gz FHHRPXGYBRABNO-RTBURBONSA-N 0 0 421.478 3.548 10 0 HHAERN O=C(NC1CC1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccc(F)cc1 ZINC000012246549 558361703 /nfs/dbraw/zinc/36/17/03/558361703.db2.gz OOOUILKGLADRMR-XLIONFOSSA-N 0 0 410.518 3.716 10 0 HHAERN COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ocnc1C)CC2 ZINC000012592090 558436125 /nfs/dbraw/zinc/43/61/25/558436125.db2.gz JGONFLOGONVCAG-UHFFFAOYSA-N 0 0 419.481 3.761 10 0 HHAERN O=C(NCCc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Br)cc1 ZINC000015014212 558701421 /nfs/dbraw/zinc/70/14/21/558701421.db2.gz KTBUNXAYKKSUQH-UHFFFAOYSA-N 0 0 415.209 3.765 10 0 HHAERN CCc1cccc(C)c1NC(=O)Cn1c2ccccc2c(N2CCCCC2)nc1=O ZINC000033141816 558893527 /nfs/dbraw/zinc/89/35/27/558893527.db2.gz XCCFPEDOTRLESG-UHFFFAOYSA-N 0 0 404.514 3.896 10 0 HHAERN COCCNC(=O)Cc1ccc(N(Cc2cccc(F)c2)C(=O)CC(C)C)cc1 ZINC000037555774 559255032 /nfs/dbraw/zinc/25/50/32/559255032.db2.gz KGRQBUQCTSBTSK-UHFFFAOYSA-N 0 0 400.494 3.710 10 0 HHAERN CCCCN(C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000011997383 559270364 /nfs/dbraw/zinc/27/03/64/559270364.db2.gz VFSSFMAXAULUIP-UHFFFAOYSA-N 0 0 419.485 3.808 10 0 HHAERN CN(C)c1ccc(-c2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1 ZINC000006781188 568459201 /nfs/dbraw/zinc/45/92/01/568459201.db2.gz DVICSWMKLMJXLU-UHFFFAOYSA-N 0 0 413.456 3.965 10 0 HHAERN Cc1c(C)n(-c2ccccc2)c2ncn(CC(=O)N[C@H](C)c3ccccc3)c(=O)c12 ZINC000020946994 568653630 /nfs/dbraw/zinc/65/36/30/568653630.db2.gz RMZZZVJLQZWFHH-QGZVFWFLSA-N 0 0 400.482 3.681 10 0 HHAERN C[C@@H]1CCCN(C(=O)c2csc(N3CCN(c4cccc(Cl)c4)CC3)n2)C1 ZINC000096386367 568742860 /nfs/dbraw/zinc/74/28/60/568742860.db2.gz FMSRVQZLZYLOLX-OAHLLOKOSA-N 0 0 404.967 3.995 10 0 HHAERN Cc1ccccc1C(=O)Nc1cnc(N2CCC([NH+]3CCCCC3)CC2)c(C(=O)[O-])c1 ZINC000096399409 568748037 /nfs/dbraw/zinc/74/80/37/568748037.db2.gz UOTKGLMIWVIELX-UHFFFAOYSA-N 0 0 422.529 3.795 10 0 HHAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccccn1)[C@H](c1cccs1)N(C)C2=O ZINC000002459410 568771520 /nfs/dbraw/zinc/77/15/20/568771520.db2.gz JPBVSBUOZTZROK-UXHICEINSA-N 0 0 423.494 3.710 10 0 HHAERN Cc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCC4=CCCCC4)ccc3c2=O)cc1 ZINC000004793057 568937079 /nfs/dbraw/zinc/93/70/79/568937079.db2.gz PEZKKHSOEPKNQU-UHFFFAOYSA-N 0 0 403.482 3.608 10 0 HHAERN COc1ccc(NC(=O)N2CCc3c(c(COc4ccccc4)nn3C)C2)cc1F ZINC000064565978 569067125 /nfs/dbraw/zinc/06/71/25/569067125.db2.gz PWYHOUXGZABSNR-UHFFFAOYSA-N 0 0 410.449 3.737 10 0 HHAERN CCS(=O)(=O)Oc1cc(CN(Cc2ccc(F)cc2)C(=O)C(C)C)ccc1OC ZINC000006801332 569129067 /nfs/dbraw/zinc/12/90/67/569129067.db2.gz XGPRORIOXZAPKX-UHFFFAOYSA-N 0 0 423.506 3.748 10 0 HHAERN CCN(C)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000036310954 569132068 /nfs/dbraw/zinc/13/20/68/569132068.db2.gz CAENWUWFKADXJE-JOCHJYFZSA-N 0 0 414.594 3.997 10 0 HHAERN CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1 ZINC000006866849 569158918 /nfs/dbraw/zinc/15/89/18/569158918.db2.gz NZVPBITZUSNBLV-OAHLLOKOSA-N 0 0 414.527 3.598 10 0 HHAERN Cc1ccc([C@@]2(O)c3ccccc3N(CC(=O)N(C)c3cccc(C)c3)C2=O)cc1 ZINC000065155190 569188050 /nfs/dbraw/zinc/18/80/50/569188050.db2.gz HKTKHEQCKQEJKG-RUZDIDTESA-N 0 0 400.478 3.549 10 0 HHAERN Cc1cc(Cl)ccc1NC(=O)[C@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1 ZINC000065272747 569215885 /nfs/dbraw/zinc/21/58/85/569215885.db2.gz QYBAUTLHGXCJDO-AWEZNQCLSA-N 0 0 418.946 3.926 10 0 HHAERN COc1cccc(Oc2cc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)ncn2)c1 ZINC000037342183 569260985 /nfs/dbraw/zinc/26/09/85/569260985.db2.gz DYBCWGDWSWQJRE-KRWDZBQOSA-N 0 0 404.470 3.628 10 0 HHAERN CCOc1ccc(N2CCN(C(=O)c3cccc(Br)c3)[C@H](C)C2=O)cc1 ZINC000037520649 569302859 /nfs/dbraw/zinc/30/28/59/569302859.db2.gz YVYSTLICOCWPID-CQSZACIVSA-N 0 0 417.303 3.725 10 0 HHAERN COc1cc(OC)cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)[C@@H](C)C2=O)c1 ZINC000037521772 569303033 /nfs/dbraw/zinc/30/30/33/569303033.db2.gz MEACRWUGVBAPHW-LBPRGKRZSA-N 0 0 423.296 3.888 10 0 HHAERN COCC(=O)N(Cc1ccc(C)cc1)c1cccc(CC(=O)NCc2ccco2)c1 ZINC000037600979 569309117 /nfs/dbraw/zinc/30/91/17/569309117.db2.gz CNWKUQLCAUENII-UHFFFAOYSA-N 0 0 406.482 3.627 10 0 HHAERN Cc1csc2nc(C)nc(NC[C@@H]3CC(=O)N(C(C)(C)C)[C@H]3c3cnn(C)c3)c12 ZINC000328607913 569419316 /nfs/dbraw/zinc/41/93/16/569419316.db2.gz XKCMOKVMKDRPFK-KBXCAEBGSA-N 0 0 412.563 3.842 10 0 HHAERN Cc1ccc(NC(=O)C2CCN(c3cc(C(=O)N4CCCCC4)ccn3)CC2)cc1 ZINC000033073688 571308999 /nfs/dbraw/zinc/30/89/99/571308999.db2.gz CXDICPFYCAKANV-UHFFFAOYSA-N 0 0 406.530 3.871 10 0 HHAERN Cc1c(C2=CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c2ccccc2n1C ZINC000020320641 571314659 /nfs/dbraw/zinc/31/46/59/571314659.db2.gz VXWBQSDXYPKKJZ-UHFFFAOYSA-N 0 0 424.551 3.969 10 0 HHAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)CN1Cc1cccs1 ZINC000039355435 966491928 /nfs/dbraw/zinc/49/19/28/966491928.db2.gz OGYFWGBQXBVLLU-IRLDBZIGSA-N 0 0 420.534 3.961 10 0 HHAERN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(OC)c(OC)c2)cc2c1OCO2 ZINC000014641309 291255056 /nfs/dbraw/zinc/25/50/56/291255056.db2.gz UTPBMRNHPNUBLT-LATRNWQMSA-N 0 0 400.427 3.516 10 0 HHAERN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@H]21 ZINC000003840013 291256553 /nfs/dbraw/zinc/25/65/53/291256553.db2.gz UBJDOJJNGKWDFY-RJZIOVCOSA-N 0 0 413.543 3.988 10 0 HHAERN CCOc1ccccc1N1CCN(c2nc(Cc3cccc(OC)c3)ns2)CC1 ZINC000004371290 132276111 /nfs/dbraw/zinc/27/61/11/132276111.db2.gz SQRJZFYVJXSLPT-UHFFFAOYSA-N 0 0 410.543 3.863 10 0 HHAERN CCOc1ccc(C(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1 ZINC000004939920 132296606 /nfs/dbraw/zinc/29/66/06/132296606.db2.gz UTIDNYGSYRISPH-UHFFFAOYSA-N 0 0 404.470 3.631 10 0 HHAERN Cc1ccc2c(C)nc(N3CCC(C(=O)NCCc4ccccc4F)CC3)nc2c1 ZINC000012099801 132354134 /nfs/dbraw/zinc/35/41/34/132354134.db2.gz AQGBECCDGLTHTP-UHFFFAOYSA-N 0 0 406.505 3.961 10 0 HHAERN CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)NCCCOC)c1C ZINC000032974515 521384916 /nfs/dbraw/zinc/38/49/16/521384916.db2.gz KCFUJMQOVUJCPA-UHFFFAOYSA-N 0 0 401.507 3.557 10 0 HHAERN CCn1c2nnc(COc3ccc(Cl)c4c3C(=O)C[C@H]4C)n2c2ccccc2c1=O ZINC000031856315 523299313 /nfs/dbraw/zinc/29/93/13/523299313.db2.gz HSDSCFLWONADHV-GFCCVEGCSA-N 0 0 422.872 3.986 10 0 HHAERN Cc1ccc(Sc2nccnc2N2CCC(C(=O)NCc3ccncc3)CC2)cc1 ZINC000033142089 525674683 /nfs/dbraw/zinc/67/46/83/525674683.db2.gz GWHZGBYRFHJFIS-UHFFFAOYSA-N 0 0 419.554 3.864 10 0 HHAERN COC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1-c1ccccc1CC2 ZINC000006126321 557687366 /nfs/dbraw/zinc/68/73/66/557687366.db2.gz FFINIRAICKPVPH-UHFFFAOYSA-N 0 0 411.508 3.821 10 0 HHAERN O=C([C@@H]1CC(Cc2cccc(F)c2)=NO1)N1CCC([C@H](O)c2cccs2)CC1 ZINC000011839780 558286139 /nfs/dbraw/zinc/28/61/39/558286139.db2.gz IYSOLTLIDNKZKQ-ICSRJNTNSA-N 0 0 402.491 3.547 10 0 HHAERN COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4ccc(C)cc4)CC[C@@H]32)cc1 ZINC000012191410 558347642 /nfs/dbraw/zinc/34/76/42/558347642.db2.gz VWBCBMPUSXWKBP-GGAORHGYSA-N 0 0 406.526 3.699 10 0 HHAERN COCCOC(=O)NC(=O)Nc1ccc(C(=O)c2ccc(Br)cc2)cc1 ZINC000020227753 558349630 /nfs/dbraw/zinc/34/96/30/558349630.db2.gz BCJQZNSIABKCOS-UHFFFAOYSA-N 0 0 421.247 3.585 10 0 HHAERN Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)C)N(C/C(Cl)=C/c3ccccc3)C2)n1 ZINC000064045254 558961780 /nfs/dbraw/zinc/96/17/80/558961780.db2.gz AFZOQDXMZDMIFD-JAHOTQIWSA-N 0 0 416.978 3.688 10 0 HHAERN Cc1ccc(NC(=O)N2CCc3c(c(C(=O)Nc4ccccc4)nn3C)C2)cc1F ZINC000064893877 558967080 /nfs/dbraw/zinc/96/70/80/558967080.db2.gz ZTQVMDXEAWYDIT-UHFFFAOYSA-N 0 0 407.449 3.710 10 0 HHAERN CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000000586243 560178290 /nfs/dbraw/zinc/17/82/90/560178290.db2.gz NFHRQQKPEBFUJK-QHCPKHFHSA-N 0 0 408.461 3.738 10 0 in-vitro HHAERN C[C@]12NC(=S)N[C@H](c3cc(Cl)ccc3O1)[C@@H]2C(=O)Nc1ccc(Cl)cc1 ZINC000004598572 560546086 /nfs/dbraw/zinc/54/60/86/560546086.db2.gz RZEMBFRZQXCUFQ-RKVPGOIHSA-N 0 0 408.310 3.876 10 0 HHAERN Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1 ZINC000002966645 568830900 /nfs/dbraw/zinc/83/09/00/568830900.db2.gz LWBWNGCFBRVASU-UHFFFAOYSA-N 0 0 409.507 3.902 10 0 HHAERN O=C(Oc1cccc2cccnc21)c1cccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004145967 568877967 /nfs/dbraw/zinc/87/79/67/568877967.db2.gz NOXSIHCPYGBFGD-GQSCTRQFSA-N 0 0 412.445 3.990 10 0 HHAERN COCCNC(=O)c1coc(CN(Cc2cccc(F)c2)[C@H](C)c2ccccc2)n1 ZINC000036073491 569086366 /nfs/dbraw/zinc/08/63/66/569086366.db2.gz WXRVPXKWLDGERA-QGZVFWFLSA-N 0 0 411.477 3.953 10 0 HHAERN CC(=O)N(C)Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccccc1F)CC2 ZINC000037377932 569289457 /nfs/dbraw/zinc/28/94/57/569289457.db2.gz NLCPZQUFTFJSHB-UHFFFAOYSA-N 0 0 410.468 3.687 10 0 HHAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Cl)c(OC)c(OC)c1 ZINC000048544690 569358408 /nfs/dbraw/zinc/35/84/08/569358408.db2.gz AKIGYHJGJBPZPT-UHFFFAOYSA-N 0 0 423.893 3.718 10 0 HHAERN NC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2nnc(C3CCC3)o2)C1 ZINC000328604047 569417126 /nfs/dbraw/zinc/41/71/26/569417126.db2.gz IFEGOSZKBGINBJ-MRXNPFEDSA-N 0 0 406.490 3.786 10 0 HHAERN COc1ccccc1CNC(=O)c1cccc(Nc2nc3ccccc3n3cnnc23)c1 ZINC000009561307 571268407 /nfs/dbraw/zinc/26/84/07/571268407.db2.gz MVMIHPJQKOWNBT-UHFFFAOYSA-N 0 0 424.464 3.960 10 0 HHAERN CCCN(C)C(=O)[C@@H](C1CCCC1)N1CCN(C(=O)[C@H](CC)c2ccccc2)CC1 ZINC000036250796 571313891 /nfs/dbraw/zinc/31/38/91/571313891.db2.gz PPQBVIUSJZPDRM-DHIUTWEWSA-N 0 0 413.606 3.752 10 0 HHAERN COC(=O)/C(C)=C/C=C/[C@@]1(C)OC(=O)[C@@]23CC[C@@H]1[C@@]2(OC(C)=O)CCC(C)=CC3 ZINC000015116986 291250962 /nfs/dbraw/zinc/25/09/62/291250962.db2.gz BLWMRHVRTCANOX-CNKWFCIJSA-N 0 0 402.487 3.806 10 0 biogenic,in-vitro HHAERN COc1ccccc1NC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2ccco2)c1=O ZINC000004237180 291255867 /nfs/dbraw/zinc/25/58/67/291255867.db2.gz KCXLGVNJDUXASG-JKSUJKDBSA-N 0 0 405.454 3.768 10 0 biogenic HHAERN CC1CCN(c2nc(Nc3ccc4c(c3)OCO4)nc(N3CCC(C)CC3)n2)CC1 ZINC000001476148 132247029 /nfs/dbraw/zinc/24/70/29/132247029.db2.gz TVCBDVWKLILJEF-UHFFFAOYSA-N 0 0 410.522 3.817 10 0 HHAERN O=C(c1cc(Br)c(Br)s1)N1CC(=O)Nc2ccccc21 ZINC000002638006 132256075 /nfs/dbraw/zinc/25/60/75/132256075.db2.gz PJOXBEZJKYAFOR-UHFFFAOYSA-N 0 0 416.094 3.872 10 0 HHAERN COc1cccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)N[C@H]2CCCC[C@H]2C)c1 ZINC000004575616 132279076 /nfs/dbraw/zinc/27/90/76/132279076.db2.gz LWARLWXGJKLYNO-BIFSNJIPSA-N 0 0 409.486 3.587 10 0 HHAERN CCOc1c(Br)cc(Br)cc1C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000043430869 520591876 /nfs/dbraw/zinc/59/18/76/520591876.db2.gz DXEGOZQTHDSAPT-LBPRGKRZSA-N 0 0 409.118 3.809 10 0 HHAERN CCOc1ccc(CNC(=O)c2nc3ccccc3nc2N2CCCC2)cc1OC ZINC000032958103 520999679 /nfs/dbraw/zinc/99/96/79/520999679.db2.gz ZJMPLTHUACZNCK-UHFFFAOYSA-N 0 0 406.486 3.567 10 0 HHAERN Cc1c2c(nn1-c1ccccc1)c(=O)n(CCC(=O)Nc1ccc(C)c(C)c1)nc2C ZINC000020563527 525936804 /nfs/dbraw/zinc/93/68/04/525936804.db2.gz CGPAKRCSWAQYGA-UHFFFAOYSA-N 0 0 415.497 3.845 10 0 HHAERN CCNC(=O)N1C[C@@H](C(=O)NCc2cccc(C)c2)C[C@@H](c2ccc(F)c(C)c2)C1 ZINC000034715749 557429326 /nfs/dbraw/zinc/42/93/26/557429326.db2.gz BJEQUUNBOCYDGM-RTWAWAEBSA-N 0 0 411.521 3.894 10 0 HHAERN O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1 ZINC000003183849 557453946 /nfs/dbraw/zinc/45/39/46/557453946.db2.gz IQDNLMOOTOVKKT-UHFFFAOYSA-N 0 0 413.838 3.908 10 0 HHAERN CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C ZINC000019811801 558286945 /nfs/dbraw/zinc/28/69/45/558286945.db2.gz XKYQIJYKXYWTFS-XLIONFOSSA-N 0 0 424.570 3.785 10 0 HHAERN COc1cccc(CNC(=O)[C@@]2(C)CCCN(C(=O)NCc3ccc(C)cc3)C2)c1 ZINC000065058868 558596765 /nfs/dbraw/zinc/59/67/65/558596765.db2.gz XXBXKYNXOTUHSF-DEOSSOPVSA-N 0 0 409.530 3.632 10 0 HHAERN CCc1ccc(C(=O)Nc2ccc([C@@H]3NC(=S)N(C)C(C)=C3C(=O)OC)cc2)cc1 ZINC000004752641 559049376 /nfs/dbraw/zinc/04/93/76/559049376.db2.gz XJBYIVPYLYORGD-FQEVSTJZSA-N 0 0 423.538 3.809 10 0 HHAERN CC(C)c1c(Cl)nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2c1=O ZINC000725244026 559072492 /nfs/dbraw/zinc/07/24/92/559072492.db2.gz CWBIBINZDGZPPL-UHFFFAOYSA-N 0 0 406.914 3.528 10 0 HHAERN Cc1ccccc1[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(C)C2=O)C1 ZINC000012053366 560887894 /nfs/dbraw/zinc/88/78/94/560887894.db2.gz KWXKHPVHPDNKSR-AVRWGWEMSA-N 0 0 422.500 3.557 10 0 HHAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1Br ZINC000048545794 568442914 /nfs/dbraw/zinc/44/29/14/568442914.db2.gz NBIQLKKAADFYHM-OAHLLOKOSA-N 0 0 405.292 3.621 10 0 HHAERN O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(c2ccccc2)CC1 ZINC000020867109 568646699 /nfs/dbraw/zinc/64/66/99/568646699.db2.gz YAQWFYMHGFAGNN-UHFFFAOYSA-N 0 0 424.547 3.665 10 0 HHAERN COC(=O)CCC(=O)NC[C@@H]1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 ZINC000012452019 568748822 /nfs/dbraw/zinc/74/88/22/568748822.db2.gz UKWYJUZPTJQJGZ-HNNXBMFYSA-N 0 0 410.495 3.645 10 0 HHAERN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5OCCC(=O)[C@]5(O)[C@@]4(C)CC[C@@H]32)C1 ZINC000253612300 568755227 /nfs/dbraw/zinc/75/52/27/568755227.db2.gz HRBQZEAFBRSQRN-YFHRAMGQSA-N 0 0 402.531 3.580 10 0 HHAERN O=C(NCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C1CCC1 ZINC000536955023 569064430 /nfs/dbraw/zinc/06/44/30/569064430.db2.gz RZRSCMFXRKFKGL-UHFFFAOYSA-N 0 0 423.520 3.930 10 0 HHAERN COc1cccc(NC(=O)N2CCc3c(c(COCc4ccccc4)nn3C)C2)c1 ZINC000064565787 569067113 /nfs/dbraw/zinc/06/71/13/569067113.db2.gz CZDYOSZGCUBSAZ-UHFFFAOYSA-N 0 0 406.486 3.736 10 0 HHAERN CC[C@H](C(=O)NC(C)C)n1c2cc(Cl)ccc2c(=O)n(-c2cccc(C)c2)c1=O ZINC000006800959 569128967 /nfs/dbraw/zinc/12/89/67/569128967.db2.gz OZIYMHQPOLRTKD-GOSISDBHSA-N 0 0 413.905 3.590 10 0 HHAERN CC[C@@H](C)NC(=O)c1cccn(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1=O ZINC000065062681 569166426 /nfs/dbraw/zinc/16/64/26/569166426.db2.gz QBMJNFDYOUYYSZ-QGZVFWFLSA-N 0 0 403.482 3.927 10 0 HHAERN COc1ccc(CCNc2nc3nn(C)c(N)c3c(-c3cccc(F)c3F)n2)cc1 ZINC000037376149 569287988 /nfs/dbraw/zinc/28/79/88/569287988.db2.gz JDJIHTAOCROOIT-UHFFFAOYSA-N 0 0 410.428 3.554 10 0 HHAERN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2cccc(Br)c2)o1 ZINC000048546015 569358699 /nfs/dbraw/zinc/35/86/99/569358699.db2.gz FHZBQICEERPYCH-INIZCTEOSA-N 0 0 405.248 3.900 10 0 HHAERN NC(=O)c1c[nH]nc1[C@@H]1CCCN(Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603549 569417067 /nfs/dbraw/zinc/41/70/67/569417067.db2.gz GLNJVMQOLASUJI-CYBMUJFWSA-N 0 0 415.494 3.847 10 0 HHAERN CSc1cccc(NC(=O)Cn2c3c4ccccc4oc3c(=O)n(C(C)C)c2=O)c1 ZINC000009116526 571224281 /nfs/dbraw/zinc/22/42/81/571224281.db2.gz IHERSUXEZDLWTO-UHFFFAOYSA-N 0 0 423.494 3.851 10 0 HHAERN CCCOc1ccc(CNC(=O)CCC(=O)N2C[C@@H](C)Oc3ccc(C)cc32)cc1 ZINC000006798042 132317127 /nfs/dbraw/zinc/31/71/27/132317127.db2.gz CDJLDZRVGJLSDW-GOSISDBHSA-N 0 0 410.514 3.994 10 0 HHAERN CCOC(=O)c1cc(C2CC2)n(C2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)n1 ZINC000022627841 557115101 /nfs/dbraw/zinc/11/51/01/557115101.db2.gz BZPDWYLWBQWBJE-INIZCTEOSA-N 0 0 411.502 3.568 10 0 HHAERN CCNC(=O)N1C[C@H](C(=O)NCc2cccc(C)c2)C[C@H](c2ccc(F)c(C)c2)C1 ZINC000034715755 557429287 /nfs/dbraw/zinc/42/92/87/557429287.db2.gz BJEQUUNBOCYDGM-LEWJYISDSA-N 0 0 411.521 3.894 10 0 HHAERN COc1cc(C[NH+]2CCC3(CCC(=O)N3OC)CC2)ccc1OCc1ccccc1 ZINC000072156074 558543843 /nfs/dbraw/zinc/54/38/43/558543843.db2.gz OYVPBJUFNSFVQR-UHFFFAOYSA-N 0 0 410.514 3.793 10 0 HHAERN Cc1[nH]c(C)c(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c1Br ZINC000048532974 558845835 /nfs/dbraw/zinc/84/58/35/558845835.db2.gz NWCIHEBZDFCNMI-UHFFFAOYSA-N 0 0 404.091 3.991 10 0 HHAERN C[C@@H](Oc1ccc(=O)n(-c2ccc(F)cc2)n1)C(=O)Nc1cccc2c1CCCC2 ZINC000033039758 558869042 /nfs/dbraw/zinc/86/90/42/558869042.db2.gz RBIVOINFNJCKAI-OAHLLOKOSA-N 0 0 407.445 3.656 10 0 HHAERN O=C(CN1CCCC[C@H]1c1nnc(-c2ccccc2F)o1)NCc1cccs1 ZINC000583621432 560776938 /nfs/dbraw/zinc/77/69/38/560776938.db2.gz JUPNMWWDEUFGBQ-KRWDZBQOSA-N 0 0 400.479 3.781 10 0 HHAERN Cc1ccc(-c2ccnc(-n3ncc(C(=O)NCc4ccc(F)c(F)c4)c3C)n2)o1 ZINC000012100117 560889000 /nfs/dbraw/zinc/88/90/00/560889000.db2.gz YDMCAVNCBHHGGC-UHFFFAOYSA-N 0 0 409.396 3.747 10 0 HHAERN CN(C)/C=C(/OC(=O)c1ccccc1[N+](=O)[O-])C(=O)c1ccc(Br)cc1 ZINC000048545022 568442885 /nfs/dbraw/zinc/44/28/85/568442885.db2.gz ADRFMXFTRHVFPD-LFIBNONCSA-N 0 0 419.231 3.800 10 0 HHAERN Cc1nn(CCCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(=O)c2cc3sccc3n21 ZINC000020384155 568603137 /nfs/dbraw/zinc/60/31/37/568603137.db2.gz ZGVUVIAMYGPJQT-SQWLQELKSA-N 0 0 400.548 3.740 10 0 HHAERN O=C(Nc1cc(F)ccc1F)N1CCN(C(=O)c2nsc3ccccc32)CC1 ZINC000021103952 568666665 /nfs/dbraw/zinc/66/66/65/568666665.db2.gz ZCUBYJFJTOTMQX-UHFFFAOYSA-N 0 0 402.426 3.564 10 0 HHAERN O=C(NC1CCCCCCC1)[C@H]1CCCN(C(=O)c2cc(-c3cccnc3)n[nH]2)C1 ZINC000096324732 568734308 /nfs/dbraw/zinc/73/43/08/568734308.db2.gz WLGWUMIYRZEFGS-SFHVURJKSA-N 0 0 409.534 3.553 10 0 HHAERN CCOC(=O)N1CCN(C2=NC(=O)/C(=C/c3c(Cl)cccc3Cl)S2)CC1 ZINC000000943650 568753541 /nfs/dbraw/zinc/75/35/41/568753541.db2.gz MAMMEAGHJOVEGR-UVTDQMKNSA-N 0 0 414.314 3.738 10 0 HHAERN O=C(NCc1cccs1)c1ccc2c(=O)[nH]c3c(-c4ccc(F)cc4)nnn3c2c1 ZINC000015860931 569015364 /nfs/dbraw/zinc/01/53/64/569015364.db2.gz SOGAOYXAOGRYTC-UHFFFAOYSA-N 0 0 419.441 3.781 10 0 HHAERN CCCC(=O)NCc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955144 569064411 /nfs/dbraw/zinc/06/44/11/569064411.db2.gz UMQXNESJHMBXKH-UHFFFAOYSA-N 0 0 411.509 3.930 10 0 HHAERN Cc1ccc(C(=O)N2CCC3(CC2)N[C@@H](CC(C)C)C(=O)N3Cc2ccccc2)cc1 ZINC000036028858 569078226 /nfs/dbraw/zinc/07/82/26/569078226.db2.gz MWVQKSSYOUSLLJ-QHCPKHFHSA-N 0 0 419.569 3.974 10 0 HHAERN CCN(CCCNC(=O)c1cc2c(c3ccccc3[nH]c2=O)n1C)c1ccccc1 ZINC000006746165 569108261 /nfs/dbraw/zinc/10/82/61/569108261.db2.gz IDMYEJIHOQQXOC-UHFFFAOYSA-N 0 0 402.498 3.666 10 0 HHAERN Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(c3ccc(=O)n(-c4cccc(F)c4)n3)C2)c1 ZINC000064928539 569123601 /nfs/dbraw/zinc/12/36/01/569123601.db2.gz HROPYLLAGJYEGG-GOSISDBHSA-N 0 0 420.488 3.844 10 0 HHAERN Cc1ccccc1C(=O)Nc1cnc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1 ZINC000064978929 569140747 /nfs/dbraw/zinc/14/07/47/569140747.db2.gz IFOIWXZFHUOFKU-SFHVURJKSA-N 0 0 422.529 3.653 10 0 HHAERN O=C(NCc1ccco1)[C@H]1CCCN(c2ncccc2-c2noc(C3CCC3)n2)C1 ZINC000065227958 569199139 /nfs/dbraw/zinc/19/91/39/569199139.db2.gz BRUSONMQNRVPDV-INIZCTEOSA-N 0 0 407.474 3.525 10 0 HHAERN CCc1csc(-c2ccc(N3CCN(C(=O)c4sc(C)nc4C)CC3)nc2)n1 ZINC000065240748 569203861 /nfs/dbraw/zinc/20/38/61/569203861.db2.gz RZYGCIMJCBLQIY-UHFFFAOYSA-N 0 0 413.572 3.803 10 0 HHAERN O=C(CC[C@H]1CCCN(c2cc(NC3CC3)ncn2)C1)NCc1cc(F)cc(F)c1 ZINC000065245207 569205001 /nfs/dbraw/zinc/20/50/01/569205001.db2.gz KOIYDKYQIZEKCG-OAHLLOKOSA-N 0 0 415.488 3.642 10 0 HHAERN CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000077269771 569391314 /nfs/dbraw/zinc/39/13/14/569391314.db2.gz LSPCHWKPLDHBDG-MLXYNWNKSA-N 0 0 412.530 3.611 10 0 in-vitro HHAERN CC(=O)Nc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)cc1 ZINC000009252124 569392131 /nfs/dbraw/zinc/39/21/31/569392131.db2.gz DXZOMEIBBNMJDG-UHFFFAOYSA-N 0 0 423.476 3.912 10 0 HHAERN O=C(CSc1ncc(CO)n1Cc1ccccc1)Nc1nc2ccccc2s1 ZINC000008609780 571093831 /nfs/dbraw/zinc/09/38/31/571093831.db2.gz AGQGBFBQNGEELU-UHFFFAOYSA-N 0 0 410.524 3.764 10 0 HHAERN CCCCNC(=O)N[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@@H](C)CC ZINC000035725004 571313766 /nfs/dbraw/zinc/31/37/66/571313766.db2.gz AWTOQUCTGPFBQY-BBRMVZONSA-N 0 0 419.551 3.666 10 0 HHAERN CCOC(=O)c1nn(CCC(C)C)c2c1CN(C(=O)CCc1cccs1)CC2 ZINC000014540080 962524857 /nfs/dbraw/zinc/52/48/57/962524857.db2.gz PXYQKZIJIIIKFB-UHFFFAOYSA-N 0 0 403.548 3.685 10 0 HHAERN C/C(=C\c1ccco1)CN1CCc2c(c(C(=O)N(C)C)nn2CCC(F)(F)F)C1 ZINC000014744070 962566869 /nfs/dbraw/zinc/56/68/69/962566869.db2.gz LJMIXFCEBPIJNK-SDNWHVSQSA-N 0 0 410.440 3.592 10 0 HHAERN Cc1ccc(C(=O)N2CCC(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000032974236 526082384 /nfs/dbraw/zinc/08/23/84/526082384.db2.gz UAWBOPUFKDYZFP-GOSISDBHSA-N 0 0 422.525 3.886 10 0 HHAERN CCOC(=O)CN1c2ccccc2CC[C@@H](Sc2nnc(-c3ccccc3)o2)C1=O ZINC000000684915 557058308 /nfs/dbraw/zinc/05/83/08/557058308.db2.gz RFVOTHNYSANONA-GOSISDBHSA-N 0 0 423.494 3.740 10 0 HHAERN CCNC(=O)N1C[C@@H](c2ccc(F)c(C)c2)C[C@H](C(=O)NCc2cccc(C)c2)C1 ZINC000034715751 557429324 /nfs/dbraw/zinc/42/93/24/557429324.db2.gz BJEQUUNBOCYDGM-SFTDATJTSA-N 0 0 411.521 3.894 10 0 HHAERN S=C(SCCSC(=S)n1nnc2ccccc21)n1nnc2ccccc21 ZINC000003077525 557445030 /nfs/dbraw/zinc/44/50/30/557445030.db2.gz SBYIFVAUKRNLLP-UHFFFAOYSA-N 0 0 416.582 3.609 10 0 HHAERN COc1cc2c(cc1OC)[C@@H](CNC(=O)C(C)C)N(Cc1ccccc1F)CC2 ZINC000034855689 557477224 /nfs/dbraw/zinc/47/72/24/557477224.db2.gz ITFYQOAPFNWQMX-HXUWFJFHSA-N 0 0 400.494 3.715 10 0 HHAERN C[C@@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@H]2c2ccccc21 ZINC000022657035 557674424 /nfs/dbraw/zinc/67/44/24/557674424.db2.gz WETHWXFLZQHERF-XIKOKIGWSA-N 0 0 406.379 3.987 10 0 HHAERN CC[C@@H]1c2cccn2CCN1C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1 ZINC000020272242 558353178 /nfs/dbraw/zinc/35/31/78/558353178.db2.gz IRBDUBRRAFBKRK-LJQANCHMSA-N 0 0 408.502 3.591 10 0 HHAERN COc1cccc(CC2=NO[C@H](C(=O)NCc3ccc(C(F)(F)F)cc3F)C2)c1 ZINC000012207945 558353331 /nfs/dbraw/zinc/35/33/31/558353331.db2.gz KCICCJKCJBSZGH-SFHVURJKSA-N 0 0 410.367 3.857 10 0 HHAERN O=C(Nc1cnn(-c2ccc(C(=O)N3CCc4ccccc4C3)cc2)c1)c1ccoc1 ZINC000012281155 558365225 /nfs/dbraw/zinc/36/52/25/558365225.db2.gz BDYKZQLALMDWKO-UHFFFAOYSA-N 0 0 412.449 3.916 10 0 HHAERN COC(=O)[C@]12CCC3(C=C1CC[C@H]1[C@@H]4CCC5(OCCO5)[C@@]4(C)CC[C@@H]12)OCCO3 ZINC000022062711 558460772 /nfs/dbraw/zinc/46/07/72/558460772.db2.gz QIYTVWUCWBXBKS-PEQWJCPASA-N 0 0 418.530 3.589 10 0 in-vitro HHAERN COc1ccc(OC)c(NC(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c1 ZINC000065008006 558588814 /nfs/dbraw/zinc/58/88/14/558588814.db2.gz NLMCAQMXPOGDFJ-UHFFFAOYSA-N 0 0 419.485 3.515 10 0 HHAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)[C@H](O)[C@@H](C)[C@@H](C)C2 ZINC000015270770 558729930 /nfs/dbraw/zinc/72/99/30/558729930.db2.gz YVMJUSKDPJGDHW-SYTFOFBDSA-N 0 0 416.470 3.978 10 0 biogenic HHAERN CSc1ccccc1OCc1cc(C(=O)N2CCC[C@@H]2c2nonc2C)no1 ZINC000011816205 559260318 /nfs/dbraw/zinc/26/03/18/559260318.db2.gz BNVAAHOBYVUHFX-OAHLLOKOSA-N 0 0 400.460 3.644 10 0 HHAERN COc1ccc(NC(=O)c2[nH]c3cc(C)sc3c2CN2CCOCC2)cc1F ZINC000096363822 568680025 /nfs/dbraw/zinc/68/00/25/568680025.db2.gz SZGMTRMKXJFXHX-UHFFFAOYSA-N 0 0 403.479 3.770 10 0 HHAERN CC1CCN(S(=O)(=O)c2ccc(F)c(C(=O)NCCC3=CCCCC3)c2)CC1 ZINC000003020985 568726769 /nfs/dbraw/zinc/72/67/69/568726769.db2.gz OQTNWJHIAGZGHD-UHFFFAOYSA-N 0 0 408.539 3.867 10 0 HHAERN O=C(n1cncn1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000299859868 568783682 /nfs/dbraw/zinc/78/36/82/568783682.db2.gz GAVZCGTYRWKKDV-UHFFFAOYSA-N 0 0 405.889 3.991 10 0 HHAERN Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(C)cc4)no3)c2=O)cc1 ZINC000064775150 569093436 /nfs/dbraw/zinc/09/34/36/569093436.db2.gz PAMOAMHJNRNMIW-UHFFFAOYSA-N 0 0 400.438 3.821 10 0 HHAERN COc1ccc2c(c1)[C@@]1(SCCN1C(=O)C(C)C)C(=O)N2Cc1ccccc1F ZINC000036165882 569103277 /nfs/dbraw/zinc/10/32/77/569103277.db2.gz BEGWKDDZBNLGHP-JOCHJYFZSA-N 0 0 414.502 3.765 10 0 HHAERN CC[C@H](C)CNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310556 569131808 /nfs/dbraw/zinc/13/18/08/569131808.db2.gz INNSGMACYVHLIC-LAUBAEHRSA-N 0 0 418.557 3.696 10 0 HHAERN CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1 ZINC000006866848 569158933 /nfs/dbraw/zinc/15/89/33/569158933.db2.gz NZVPBITZUSNBLV-HNNXBMFYSA-N 0 0 414.527 3.598 10 0 HHAERN COc1ccc(CN2C(=O)CN(c3ccccc3)C(=O)[C@H]2c2cccs2)cc1OC ZINC000065273946 569214698 /nfs/dbraw/zinc/21/46/98/569214698.db2.gz XQCMTMPNSHOPCF-JOCHJYFZSA-N 0 0 422.506 3.882 10 0 HHAERN COc1ccc(CN2C(=O)CN(c3ccccc3)C(=O)[C@@H]2c2cccs2)cc1OC ZINC000065273947 569214779 /nfs/dbraw/zinc/21/47/79/569214779.db2.gz XQCMTMPNSHOPCF-QFIPXVFZSA-N 0 0 422.506 3.882 10 0 HHAERN COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2cccs2)c1C(=O)OC ZINC000048523548 569358343 /nfs/dbraw/zinc/35/83/43/569358343.db2.gz PJHZQEKWPKPNQP-UHFFFAOYSA-N 0 0 420.446 3.867 10 0 HHAERN CCCc1cc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)sc1C ZINC000328603551 569417062 /nfs/dbraw/zinc/41/70/62/569417062.db2.gz GMCSYRZKKUKEAR-OXJNMPFZSA-N 0 0 416.591 3.861 10 0 HHAERN NC(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2cccc(OCc3cccs3)c2)C1 ZINC000328604658 569417581 /nfs/dbraw/zinc/41/75/81/569417581.db2.gz KSUWGZUTPITPPZ-HNNXBMFYSA-N 0 0 410.499 3.953 10 0 HHAERN COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)N(C)Cc1csc([C@H](C)OC)n1)CCO2 ZINC000328606438 569418467 /nfs/dbraw/zinc/41/84/67/569418467.db2.gz RNKJZUOWBUMHPW-KPFBPEDLSA-N 0 0 402.516 3.558 10 0 HHAERN Cc1ccc(CSc2nc3nccnc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 ZINC000009405318 571255322 /nfs/dbraw/zinc/25/53/22/571255322.db2.gz FPRKJOUDPCNVBR-UHFFFAOYSA-N 0 0 418.478 3.564 10 0 HHAERN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2SC3)cc1 ZINC000026673721 581100806 /nfs/dbraw/zinc/10/08/06/581100806.db2.gz ACFQQDXFCVFBIX-UHFFFAOYSA-N 0 0 411.430 3.811 10 0 HHAERN CCn1c2ncc(NCc3cc(F)cc(F)c3)cc2c(NC(C)=O)c1C(=O)OC ZINC000014533814 962524450 /nfs/dbraw/zinc/52/44/50/962524450.db2.gz PAUPNLDZENWMQP-UHFFFAOYSA-N 0 0 402.401 3.692 10 0 HHAERN COCCSc1ncc(-c2cccc(OC)c2)c([C@H]2CCCN(C(C)=O)C2)n1 ZINC000014998187 962620827 /nfs/dbraw/zinc/62/08/27/962620827.db2.gz KRBSXFABCQXTBB-KRWDZBQOSA-N 0 0 401.532 3.617 10 0 HHAERN CC(C)CC(=O)N1CCN([C@@H](C(=O)Nc2ccc(F)cc2F)C2CCCC2)CC1 ZINC000040408416 519581431 /nfs/dbraw/zinc/58/14/31/519581431.db2.gz HWSSKIUANDXFGL-OAQYLSRUSA-N 0 0 407.505 3.652 10 0 HHAERN CN1C[C@H](Nc2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)cn2)CCC1=O ZINC000072474980 524025736 /nfs/dbraw/zinc/02/57/36/524025736.db2.gz QWCLJUCUSDGOQY-OAHLLOKOSA-N 0 0 417.391 3.850 10 0 HHAERN O=C(OCc1ccccc1)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc5ccccc54)C(=O)[C@@H]13)O2 ZINC000043729531 526427495 /nfs/dbraw/zinc/42/74/95/526427495.db2.gz YQTZBTOOISNFSV-WOLJRWFJSA-N 0 0 411.457 3.870 10 0 HHAERN NC(=O)[C@H]1[C@H](c2cccc(NC(=O)c3cccs3)c2)OC(=O)N1Cc1ccccc1 ZINC000040406969 527015111 /nfs/dbraw/zinc/01/51/11/527015111.db2.gz FHHRPXGYBRABNO-MOPGFXCFSA-N 0 0 421.478 3.548 10 0 HHAERN Cc1ccc(F)c(NC(=O)c2coc(CN3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000034678197 557366237 /nfs/dbraw/zinc/36/62/37/557366237.db2.gz ANDLZIXRFBJTHJ-UHFFFAOYSA-N 0 0 408.477 3.692 10 0 HHAERN O=C(C1CCN(c2nc3ccc(-c4ccncc4)nc3s2)CC1)N1CCCCC1 ZINC000065272199 558796453 /nfs/dbraw/zinc/79/64/53/558796453.db2.gz DWXOWROYZSLJKV-UHFFFAOYSA-N 0 0 407.543 3.982 10 0 HHAERN Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2C2CCCCC2)n[nH]1 ZINC000004659239 558872429 /nfs/dbraw/zinc/87/24/29/558872429.db2.gz VZEWXNDOHABECK-UHFFFAOYSA-N 0 0 403.533 3.726 10 0 HHAERN O=C(NCCn1cnc2cc(C(=O)N3CCCC3)ccc21)Nc1ccc2c(c1)CCC2 ZINC000033140323 558892405 /nfs/dbraw/zinc/89/24/05/558892405.db2.gz HKTSGQLDAGUXBO-UHFFFAOYSA-N 0 0 417.513 3.583 10 0 HHAERN CC(=O)N(Cc1ccco1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000004735490 559034629 /nfs/dbraw/zinc/03/46/29/559034629.db2.gz DQIHPUYBFNRSHF-UHFFFAOYSA-N 0 0 403.431 3.735 10 0 HHAERN CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)c(-c2cccc(F)c2)cn1C ZINC000023335860 559172345 /nfs/dbraw/zinc/17/23/45/559172345.db2.gz PYWPFTBTFVKXCM-IBGZPJMESA-N 0 0 424.428 3.786 10 0 HHAERN CSc1cccc(NC(=O)NCCn2cnc3cc(C(=O)NC(C)C)ccc32)c1 ZINC000021653609 568730701 /nfs/dbraw/zinc/73/07/01/568730701.db2.gz OFOHQGBAJJSSEJ-UHFFFAOYSA-N 0 0 411.531 3.718 10 0 HHAERN CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000035686717 569050756 /nfs/dbraw/zinc/05/07/56/569050756.db2.gz BDXXDYAITHKAGV-UHFFFAOYSA-N 0 0 414.449 3.920 10 0 HHAERN CCC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(OC)cc1 ZINC000035805523 569060611 /nfs/dbraw/zinc/06/06/11/569060611.db2.gz QGBJIWUQFQAQJW-FYSMJZIKSA-N 0 0 412.530 3.727 10 0 HHAERN CC[C@@H](C)CNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)Nc2cccc(F)c2)CC1 ZINC000036310557 569131796 /nfs/dbraw/zinc/13/17/96/569131796.db2.gz INNSGMACYVHLIC-UTKZUKDTSA-N 0 0 418.557 3.696 10 0 HHAERN Cc1nc2onc(-c3cccc(F)c3)c2c(OCC(=O)N[C@H](C)c2ccccc2)n1 ZINC000065024842 569155490 /nfs/dbraw/zinc/15/54/90/569155490.db2.gz UMBYTEKLOKTZED-CYBMUJFWSA-N 0 0 406.417 3.989 10 0 HHAERN CCCN1C(=O)CN(C2CCCCC2)C(=O)[C@H]1c1ccc(OC(C)C)c(OC)c1 ZINC000006921272 569182470 /nfs/dbraw/zinc/18/24/70/569182470.db2.gz RIXQKQBOIAJMKT-JOCHJYFZSA-N 0 0 402.535 3.937 10 0 HHAERN CCOC(=O)[C@]1(O)CCCC[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000685960940 571314155 /nfs/dbraw/zinc/31/41/55/571314155.db2.gz HTVUYQPVCGBWCG-QPPBQGQZSA-N 0 0 409.482 3.762 10 0 HHAERN CCOC(=O)c1nn(CCc2ccc(OC)cc2)c2c1CN(Cc1ccc(C)o1)CC2 ZINC000014532965 962525186 /nfs/dbraw/zinc/52/51/86/962525186.db2.gz DJSJWPSNNFPKRI-UHFFFAOYSA-N 0 0 423.513 3.771 10 0 HHAERN Cc1ccc2nc(N3CCN(C(=O)C(F)(F)F)CC3)nc(-c3ccccc3)c2c1 ZINC000000755384 132232242 /nfs/dbraw/zinc/23/22/42/132232242.db2.gz OJAUKKLSCLUJAR-UHFFFAOYSA-N 0 0 400.404 3.816 10 0 HHAERN CC(=O)N1C[C@H](C)Sc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc21 ZINC000006893039 132319699 /nfs/dbraw/zinc/31/96/99/132319699.db2.gz ACPSUBBYQRUWCG-AWEZNQCLSA-N 0 0 402.541 3.675 10 0 HHAERN CCC[C@@H](C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3OCC)cn2)CC1 ZINC000022640124 132475270 /nfs/dbraw/zinc/47/52/70/132475270.db2.gz PUNYUSLYRKRECZ-GOSISDBHSA-N 0 0 424.545 3.817 10 0 HHAERN CCOC(=O)c1[nH]c2ccccc2c1NC(=S)N1CCN(c2ccccc2)CC1 ZINC000085345024 521370605 /nfs/dbraw/zinc/37/06/05/521370605.db2.gz LJRCCSGPKQDFSO-UHFFFAOYSA-N 0 0 408.527 3.864 10 0 HHAERN COc1c(Br)cc(C[NH2+][C@H](CC(C)C)C(=O)[O-])cc1Br ZINC000043433786 521777511 /nfs/dbraw/zinc/77/75/11/521777511.db2.gz RLFXVKFUFCLLIC-GFCCVEGCSA-N 0 0 409.118 3.809 10 0 HHAERN CC[C@@H](C)NC(=O)CNC(=O)c1csc(Nc2cc(Cl)ccc2Cl)n1 ZINC000040388171 522166233 /nfs/dbraw/zinc/16/62/33/522166233.db2.gz WFNSZWSITDBJDD-SECBINFHSA-N 0 0 401.319 3.838 10 0 HHAERN C[C@H]1CC(=O)c2c1c(Cl)ccc2OCc1nnc2n1c1ccccc1c(=O)n2C ZINC000031856874 526218349 /nfs/dbraw/zinc/21/83/49/526218349.db2.gz BKFSHQHLQQGHSV-NSHDSACASA-N 0 0 408.845 3.504 10 0 HHAERN CCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)(C)C)CC2)nc1 ZINC000022640210 557490363 /nfs/dbraw/zinc/49/03/63/557490363.db2.gz MTWLIJIOHWPACX-UHFFFAOYSA-N 0 0 424.545 3.817 10 0 HHAERN C[C@H]1CN2C(=O)CN(C(=O)c3ccc(F)c(C(F)(F)F)c3)C[C@@H]2c2ccccc21 ZINC000022657048 557674405 /nfs/dbraw/zinc/67/44/05/557674405.db2.gz WETHWXFLZQHERF-KPZWWZAWSA-N 0 0 406.379 3.987 10 0 HHAERN Cc1ccccc1C(=O)N1CCC(c2ccn3ncc(C(=O)N4CCCC4)c3c2)CC1 ZINC000065315612 558259757 /nfs/dbraw/zinc/25/97/57/558259757.db2.gz HMTSXBGSSVMQJU-UHFFFAOYSA-N 0 0 416.525 3.899 10 0 HHAERN FC(F)(F)c1cnc(N2CCN(C(=S)N[C@H]3C[C@@H]4C=C[C@H]3C4)CC2)c(Cl)c1 ZINC000020224001 558349365 /nfs/dbraw/zinc/34/93/65/558349365.db2.gz FVGOAZSUFDEAKQ-XUJVJEKNSA-N 0 0 416.900 3.715 10 0 HHAERN FC(F)(F)c1cnc(N2CCN(C(=S)N[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)c(Cl)c1 ZINC000020223999 558349368 /nfs/dbraw/zinc/34/93/68/558349368.db2.gz FVGOAZSUFDEAKQ-TYNCELHUSA-N 0 0 416.900 3.715 10 0 HHAERN CCOC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 ZINC000012655561 558444696 /nfs/dbraw/zinc/44/46/96/558444696.db2.gz BNDGJBKXLNKFLX-DHDCSXOGSA-N 0 0 418.243 3.512 10 0 HHAERN CCOc1cccc2c1O[C@]1(C)NC(=S)N[C@H]2[C@@H]1C(=O)Nc1ccc(Cl)cc1 ZINC000071761923 558799754 /nfs/dbraw/zinc/79/97/54/558799754.db2.gz XJCCSOMNAIJBBH-QINHECLXSA-N 0 0 417.918 3.621 10 0 HHAERN COc1ccc(C(=O)N2CCN(c3cc(Oc4ccccc4C)ncn3)C[C@H]2C)cc1 ZINC000037623451 558806126 /nfs/dbraw/zinc/80/61/26/558806126.db2.gz UBJBHYCIKLTOOI-GOSISDBHSA-N 0 0 418.497 3.937 10 0 HHAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000725254521 559136799 /nfs/dbraw/zinc/13/67/99/559136799.db2.gz VRNNYYYCYLMWBF-HNNXBMFYSA-N 0 0 414.506 3.664 10 0 HHAERN COC(=O)c1nn(-c2ccc(C)cc2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000725254632 559141552 /nfs/dbraw/zinc/14/15/52/559141552.db2.gz IJURXHBCQPJMHA-UHFFFAOYSA-N 0 0 414.506 3.664 10 0 HHAERN C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3F)ncn2)CCN1C(=O)C1CCC1 ZINC000037623714 559255945 /nfs/dbraw/zinc/25/59/45/559255945.db2.gz IAOVRPLFXOIXIZ-CYBMUJFWSA-N 0 0 404.873 3.899 10 0 HHAERN CC1CCC(NC(=O)c2ccc(CNc3c(=O)c(=O)c3NC3CCCCC3)cc2)CC1 ZINC000100998095 560766257 /nfs/dbraw/zinc/76/62/57/560766257.db2.gz AQDJQCKVDFDMRV-UHFFFAOYSA-N 0 0 423.557 3.948 10 0 HHAERN COc1ccc(-c2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)c(OC)c1 ZINC000006781271 568459348 /nfs/dbraw/zinc/45/93/48/568459348.db2.gz PDVATYCJDPXCLJ-UHFFFAOYSA-N 0 0 422.485 3.544 10 0 HHAERN Cc1cc(=O)nc2c3ccccc3n([C@H](C)C(=O)NCCc3ccc(Cl)cc3)n21 ZINC000002947828 568726832 /nfs/dbraw/zinc/72/68/32/568726832.db2.gz TWJFHLWPUIKRAG-OAHLLOKOSA-N 0 0 408.889 3.531 10 0 HHAERN O=C(NCc1csc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1)C1CC1 ZINC000096372601 568740044 /nfs/dbraw/zinc/74/00/44/568740044.db2.gz BTNGHPQJVSHTNB-UHFFFAOYSA-N 0 0 403.935 3.843 10 0 HHAERN COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OCc2ccccc2)cc1 ZINC000002926187 568817539 /nfs/dbraw/zinc/81/75/39/568817539.db2.gz RUQKEMVODFAIEN-UHFFFAOYSA-N 0 0 401.466 3.981 10 0 HHAERN COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CN(C)C(=O)c2ccco2)cc1 ZINC000035946675 569067426 /nfs/dbraw/zinc/06/74/26/569067426.db2.gz SFHRQGCKWYZODQ-GOSISDBHSA-N 0 0 423.494 3.800 10 0 HHAERN CCC(=O)N1c2ccc(S(=O)(=O)N3CC=C(c4ccccc4)CC3)cc2C[C@H]1C ZINC000006730141 569102902 /nfs/dbraw/zinc/10/29/02/569102902.db2.gz NYARNIKGPFPTQB-QGZVFWFLSA-N 0 0 410.539 3.852 10 0 HHAERN Cc1ccc(C(=O)N2CCN([C@@H](C(=O)N3CCC(C)CC3)C3CCCC3)CC2)cc1 ZINC000036250431 569119393 /nfs/dbraw/zinc/11/93/93/569119393.db2.gz OXXASNYRCJOZAC-HSZRJFAPSA-N 0 0 411.590 3.570 10 0 HHAERN CCCNC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3Cl)n2)C1 ZINC000037427245 569298645 /nfs/dbraw/zinc/29/86/45/569298645.db2.gz SEWOQUOGAJOKAK-ZDUSSCGKSA-N 0 0 406.939 3.919 10 0 HHAERN Cc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1Cc1ccc(C(=O)NC2CC2)o1 ZINC000037435435 569299261 /nfs/dbraw/zinc/29/92/61/569299261.db2.gz CDHGZMOYKKNAMB-ATJXCDBQSA-N 0 0 415.902 3.786 10 0 HHAERN CC(C)(C)C(=O)NC1CCN(c2ccccc2C(=O)NCCc2cccs2)CC1 ZINC000037525563 569303903 /nfs/dbraw/zinc/30/39/03/569303903.db2.gz URAZNZMEGSDHTF-UHFFFAOYSA-N 0 0 413.587 3.852 10 0 HHAERN CC(C)CNC(=O)N1CCC(C(=O)NCc2csc(-c3ccccc3)n2)CC1 ZINC000013354657 569391058 /nfs/dbraw/zinc/39/10/58/569391058.db2.gz REHSBHUOMTXOET-UHFFFAOYSA-N 0 0 400.548 3.504 10 0 HHAERN Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccco2)cc1 ZINC000009673723 571278717 /nfs/dbraw/zinc/27/87/17/571278717.db2.gz VBAYIVFKLCLXLI-FQEVSTJZSA-N 0 0 423.494 3.951 10 0 HHAERN COc1ccc(NC(=O)C2CCN(c3ccc(-n4cccc4)cn3)CC2)c(OC)c1 ZINC000033106175 571309063 /nfs/dbraw/zinc/30/90/63/571309063.db2.gz KTRNNAMMNQQIHT-UHFFFAOYSA-N 0 0 406.486 3.745 10 0 HHAERN O=C(c1ccc(-c2ccco2)cc1)N1CCOc2ccc(CN3CCOCC3)cc2C1 ZINC000020777947 963395227 /nfs/dbraw/zinc/39/52/27/963395227.db2.gz YQNCSPFVXNFWPO-UHFFFAOYSA-N 0 0 418.493 3.814 10 0 HHAERN Cc1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3cccnc3)c2=O)cc1 ZINC000005396563 291257383 /nfs/dbraw/zinc/25/73/83/291257383.db2.gz XUADYYAGSZVXOW-PKOBYXMFSA-N 0 0 400.482 3.870 10 0 HHAERN CCOc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)N[C@H]2CCCC[C@@H]2C)cc1 ZINC000003670169 132268317 /nfs/dbraw/zinc/26/83/17/132268317.db2.gz LADPYDOGOYISPD-YFBXQHAESA-N 0 0 423.513 3.977 10 0 HHAERN O=C(Nc1cccc(F)c1)[C@H]1CCCN(c2ncnc3nn(-c4ccccc4)cc32)C1 ZINC000032944450 527352048 /nfs/dbraw/zinc/35/20/48/527352048.db2.gz SQUJCKXZVSWWCF-INIZCTEOSA-N 0 0 416.460 3.810 10 0 HHAERN CC[C@H]1c2cccn2CCN1C(=O)CCc1nnc(CCc2ccc(OC)cc2)o1 ZINC000020272239 558353055 /nfs/dbraw/zinc/35/30/55/558353055.db2.gz IRBDUBRRAFBKRK-IBGZPJMESA-N 0 0 408.502 3.591 10 0 HHAERN Cc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(N3CCSCC3)o2)c1 ZINC000065209357 558655182 /nfs/dbraw/zinc/65/51/82/558655182.db2.gz PZSYDAAJFVBXBD-FQEVSTJZSA-N 0 0 422.554 3.953 10 0 HHAERN Cc1oc(C2CCN(C(=O)Cc3ccsc3)CC2)nc1C(=O)N1CCCCC1 ZINC000065232234 558673285 /nfs/dbraw/zinc/67/32/85/558673285.db2.gz ZBYOGJYILOZCAP-UHFFFAOYSA-N 0 0 401.532 3.619 10 0 HHAERN Cc1n[nH]cc1CNC(=O)c1ccc2c(c1)NC(=O)C(=Cc1ccc(Cl)cc1)O2 ZINC000032983583 558805256 /nfs/dbraw/zinc/80/52/56/558805256.db2.gz TWQYLVREKPKAFD-UWVJOHFNSA-N 0 0 408.845 3.674 10 0 HHAERN Cc1ccc(CNC(=O)CCn2cnc3c(c(C)c(C)n3-c3cccc(F)c3)c2=O)o1 ZINC000032999246 558825969 /nfs/dbraw/zinc/82/59/69/558825969.db2.gz WPVIZNNJWDPUIS-UHFFFAOYSA-N 0 0 422.460 3.551 10 0 HHAERN O=C([O-])C1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CC[NH+](C2CC2)CC1 ZINC000725244034 559072462 /nfs/dbraw/zinc/07/24/62/559072462.db2.gz CYPBWOBUMKODTA-UHFFFAOYSA-N 0 0 420.509 3.854 10 0 HHAERN CC(C)N(Cc1ccccc1)C(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000005108138 559246322 /nfs/dbraw/zinc/24/63/22/559246322.db2.gz KCUPSGXLSAPBGR-UHFFFAOYSA-N 0 0 416.518 3.584 10 0 HHAERN CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000169298901 560762906 /nfs/dbraw/zinc/76/29/06/560762906.db2.gz DKZPDNPWKHTWCC-ZQHAHENHSA-N 0 0 414.498 3.941 10 0 HHAERN Cn1c(CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccc2c1=O ZINC000583621943 560777308 /nfs/dbraw/zinc/77/73/08/560777308.db2.gz WSLDPPGCICSLTE-IBGZPJMESA-N 0 0 419.460 3.850 10 0 HHAERN CCn1cc([C@H]2CN(C(=O)[C@@H]3C[C@]34CCOc3ccc(C(C)C)cc34)CCO2)cn1 ZINC000583622959 560777607 /nfs/dbraw/zinc/77/76/07/560777607.db2.gz MPGSCWDLBKTFHD-FJIJXJHWSA-N 0 0 409.530 3.667 10 0 HHAERN COc1ccc2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1 ZINC000012057327 560887998 /nfs/dbraw/zinc/88/79/98/560887998.db2.gz TWJBKLCZXJKEHY-UHFFFAOYSA-N 0 0 421.501 3.507 10 0 HHAERN COc1ccc(-c2noc(-c3ccc(SCC(=O)N4CCCCC4)nc3)n2)cc1 ZINC000049405680 568448694 /nfs/dbraw/zinc/44/86/94/568448694.db2.gz VUTBLOYNXNMXEW-UHFFFAOYSA-N 0 0 410.499 3.912 10 0 HHAERN COc1cc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cn(C)c(=O)c2cc1OC ZINC000006725299 568458171 /nfs/dbraw/zinc/45/81/71/568458171.db2.gz ZBTXQLRQPHQBDB-UHFFFAOYSA-N 0 0 420.509 3.651 10 0 HHAERN CCc1nn(CC(=O)Nc2ccc(F)c(Cl)c2)c(=O)c2cc3cc(C)ccc3n21 ZINC000006803423 568459962 /nfs/dbraw/zinc/45/99/62/568459962.db2.gz RHLDSCYKEFFCPF-UHFFFAOYSA-N 0 0 412.852 3.951 10 0 HHAERN O=C(NCc1cccs1)c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1 ZINC000021867024 568755837 /nfs/dbraw/zinc/75/58/37/568755837.db2.gz AQHINVCBKXONQL-UHFFFAOYSA-N 0 0 401.451 3.642 10 0 HHAERN O=C(c1cccc(Nc2nc3ccccc3n3nnnc23)c1)N1CCc2ccccc2C1 ZINC000016524774 569058590 /nfs/dbraw/zinc/05/85/90/569058590.db2.gz LAUABWMAWUPCLB-UHFFFAOYSA-N 0 0 421.464 3.615 10 0 HHAERN CCC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(OC)cc1 ZINC000035805521 569060652 /nfs/dbraw/zinc/06/06/52/569060652.db2.gz QGBJIWUQFQAQJW-VOIUYBSRSA-N 0 0 412.530 3.727 10 0 HHAERN COC(=O)c1c(C)c(C(=O)[C@H](C)N(Cc2ccco2)C(=O)c2ccccc2)c(C)n1C ZINC000036017649 569076909 /nfs/dbraw/zinc/07/69/09/569076909.db2.gz HKYFVJPTIQOHTD-KRWDZBQOSA-N 0 0 422.481 3.935 10 0 HHAERN CCN(CC)C(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036250118 569119151 /nfs/dbraw/zinc/11/91/51/569119151.db2.gz ZYAOYQUDPNDGGT-FQEVSTJZSA-N 0 0 405.970 3.525 10 0 HHAERN Cc1ccc(C(=O)Nc2cnc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 ZINC000064978921 569140761 /nfs/dbraw/zinc/14/07/61/569140761.db2.gz JABMDBQPNVAVBE-SFHVURJKSA-N 0 0 422.529 3.653 10 0 HHAERN C[C@@H]1CCC[C@@]2(C1)OC[C@@H](C(=O)NCc1ccccc1)N2C(=O)c1ccccc1F ZINC000006833580 569148402 /nfs/dbraw/zinc/14/84/02/569148402.db2.gz KSNCCMNXFUQGEN-GQOCTPOGSA-N 0 0 410.489 3.890 10 0 HHAERN CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 ZINC000006998787 569196685 /nfs/dbraw/zinc/19/66/85/569196685.db2.gz FIRPQQAGFZYLTN-UHFFFAOYSA-N 0 0 412.881 3.528 10 0 HHAERN NC(=O)c1c[nH]nc1[C@H]1CCCN(Cc2csc(COc3ccc(F)cc3)n2)C1 ZINC000328603550 569417086 /nfs/dbraw/zinc/41/70/86/569417086.db2.gz GLNJVMQOLASUJI-ZDUSSCGKSA-N 0 0 415.494 3.847 10 0 HHAERN NC(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2cccc(OCc3cccs3)c2)C1 ZINC000328604659 569417658 /nfs/dbraw/zinc/41/76/58/569417658.db2.gz KSUWGZUTPITPPZ-OAHLLOKOSA-N 0 0 410.499 3.953 10 0 HHAERN COc1ccc(NS(=O)(=O)c2ccc3c4c2CC(=O)N4C[C@H](C)S3)cc1Cl ZINC000009430707 571258234 /nfs/dbraw/zinc/25/82/34/571258234.db2.gz YSYZHLUYQJGZTE-JTQLQIEISA-N 0 0 424.931 3.533 10 0 HHAERN Cc1ccc(C(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccco2)cc1 ZINC000009673724 571278741 /nfs/dbraw/zinc/27/87/41/571278741.db2.gz VBAYIVFKLCLXLI-HXUWFJFHSA-N 0 0 423.494 3.951 10 0 HHAERN COc1cc(-c2cc(=O)c3c(OC)c(OC)cc(OC)c3o2)cc(OC)c1OC ZINC000014437159 291252511 /nfs/dbraw/zinc/25/25/11/291252511.db2.gz YSFDTCPVUDPZGB-UHFFFAOYSA-N 0 0 402.399 3.512 10 0 biogenic,in-vitro HHAERN CCCOc1ccc(CNC(=O)CCC(=O)N2C[C@H](C)Oc3ccc(C)cc32)cc1 ZINC000006798041 132317165 /nfs/dbraw/zinc/31/71/65/132317165.db2.gz CDJLDZRVGJLSDW-SFHVURJKSA-N 0 0 410.514 3.994 10 0 HHAERN Cc1ccc2nc(N3CCC(C(=O)NC4Cc5ccccc5C4)CC3)nc(C)c2c1 ZINC000012201175 132356740 /nfs/dbraw/zinc/35/67/40/132356740.db2.gz LGLIPVCUEXQZCL-UHFFFAOYSA-N 0 0 400.526 3.747 10 0 HHAERN COc1ccc(C)cc1NC(=O)Cn1nc(N2CCC(C)CC2)c2ccccc2c1=O ZINC000033174964 132778524 /nfs/dbraw/zinc/77/85/24/132778524.db2.gz PCOUXBUUKCDLCJ-UHFFFAOYSA-N 0 0 420.513 3.589 10 0 HHAERN COCCCn1c2nn(CN(CC(C)C)C(C)C)c(=S)n2c2ccccc2c1=O ZINC000032926824 523501895 /nfs/dbraw/zinc/50/18/95/523501895.db2.gz WDLQDKGNBPWYDY-UHFFFAOYSA-N 0 0 417.579 3.541 10 0 HHAERN C[C@H]1Cn2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)c3c(Cl)ccc(c32)O1 ZINC000020532017 524999169 /nfs/dbraw/zinc/99/91/69/524999169.db2.gz CHIYFTMOYGVVRT-ZDUSSCGKSA-N 0 0 421.884 3.890 10 0 HHAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)[C@@H]2CCCO2)C3)c1 ZINC000011872656 558290659 /nfs/dbraw/zinc/29/06/59/558290659.db2.gz GKJIGMQHAMNUHT-JXFKEZNVSA-N 0 0 417.889 3.623 10 0 HHAERN COc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C ZINC000012156457 558340465 /nfs/dbraw/zinc/34/04/65/558340465.db2.gz MVZADYOQSKJAFW-XLIONFOSSA-N 0 0 424.570 3.831 10 0 HHAERN CC(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]3C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C)CC[C@@H]21 ZINC000012653715 558444224 /nfs/dbraw/zinc/44/42/24/558444224.db2.gz DKZPDNPWKHTWCC-RFZFRQTISA-N 0 0 414.498 3.941 10 0 HHAERN O=c1/c(=C/c2ccccc2Br)sc2nc(-c3ccc(Cl)cc3)nn12 ZINC000034107656 558773001 /nfs/dbraw/zinc/77/30/01/558773001.db2.gz FQGAJIGLBNZDQD-ZROIWOOFSA-N 0 0 418.703 3.782 10 0 HHAERN C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)Cc2c3cc(Cl)ccc3[nH]c2C(=O)[O-])C1 ZINC000004920430 559205023 /nfs/dbraw/zinc/20/50/23/559205023.db2.gz DAVMKGLKUVOJFI-OKILXGFUSA-N 0 0 405.926 3.546 10 0 HHAERN Cc1c(C(=O)NCCc2cccc(F)c2)sc2ncnc(NC[C@H]3CCCO3)c12 ZINC000012218583 560892505 /nfs/dbraw/zinc/89/25/05/560892505.db2.gz DDCRFCLRIHIXNW-MRXNPFEDSA-N 0 0 414.506 3.702 10 0 HHAERN COC(=O)[C@H](Cc1c2cc(OC)ccc2[nH]c1C(F)(F)F)NC(=O)OC(C)(C)C ZINC000216623881 568466104 /nfs/dbraw/zinc/46/61/04/568466104.db2.gz OMIBNONYLHWHPF-AWEZNQCLSA-N 0 0 416.396 3.804 10 0 HHAERN Cc1c(C)n(-c2ccccc2)c2ncn(CC(=O)N[C@@H](C)c3ccccc3)c(=O)c12 ZINC000020946998 568653611 /nfs/dbraw/zinc/65/36/11/568653611.db2.gz RMZZZVJLQZWFHH-KRWDZBQOSA-N 0 0 400.482 3.681 10 0 HHAERN CCc1ccccc1NC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1 ZINC000096324566 568676088 /nfs/dbraw/zinc/67/60/88/568676088.db2.gz PQJLSKGCUWVGSY-UHFFFAOYSA-N 0 0 403.486 3.525 10 0 HHAERN O=C(NCc1ccccc1F)c1ccc2c(=O)[nH]c3c(-c4ccccc4)nnn3c2c1 ZINC000021867601 568755852 /nfs/dbraw/zinc/75/58/52/568755852.db2.gz KCTILSLRSRUSSP-UHFFFAOYSA-N 0 0 413.412 3.719 10 0 HHAERN COc1ccccc1NC(=O)Cn1c(=O)nc(NCc2ccccc2)c2ccccc21 ZINC000035527685 569043893 /nfs/dbraw/zinc/04/38/93/569043893.db2.gz FSPDIQKPXIZTGW-UHFFFAOYSA-N 0 0 414.465 3.656 10 0 HHAERN CC(=O)N1CCN(C(=O)c2c(C(C)C)nn(-c3ccc(F)cc3)c2C(C)C)CC1 ZINC000006696229 569091799 /nfs/dbraw/zinc/09/17/99/569091799.db2.gz LYXORAMUUPATMD-UHFFFAOYSA-N 0 0 400.498 3.563 10 0 HHAERN Cc1ccc(C(=O)N2CCN([C@H](C(=O)N3CCC(C)CC3)C3CCCC3)CC2)cc1 ZINC000036250430 569119361 /nfs/dbraw/zinc/11/93/61/569119361.db2.gz OXXASNYRCJOZAC-QHCPKHFHSA-N 0 0 411.590 3.570 10 0 HHAERN CC[C@H](C)NC(=O)c1cccn(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1=O ZINC000065062682 569166430 /nfs/dbraw/zinc/16/64/30/569166430.db2.gz QBMJNFDYOUYYSZ-KRWDZBQOSA-N 0 0 403.482 3.927 10 0 HHAERN COc1ccc([C@@]2(C(=O)c3ccccc3)Oc3cc(OC)cc(OC)c3[C@@H]2O)cc1 ZINC000048522828 569358338 /nfs/dbraw/zinc/35/83/38/569358338.db2.gz GONZLTLQPSKWPH-ZEQRLZLVSA-N 0 0 406.434 3.917 10 0 HHAERN O=C(NCCc1csc(-c2cccs2)n1)C1CCN(C(=O)C2CCCC2)CC1 ZINC000013360170 569411743 /nfs/dbraw/zinc/41/17/43/569411743.db2.gz RYQUXCWGHWOUDJ-UHFFFAOYSA-N 0 0 417.600 3.959 10 0 HHAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(C(=O)Nc3ccc(-c4nccs4)cc3)C2)n1 ZINC000328604443 569417546 /nfs/dbraw/zinc/41/75/46/569417546.db2.gz JWAAEZINPQKMOU-CQSZACIVSA-N 0 0 410.503 3.838 10 0 HHAERN Cn1cc(C(N)=O)c([C@H]2CCCN(C(=O)c3cc(Cc4ccccc4)ccc3O)C2)n1 ZINC000328605968 569418330 /nfs/dbraw/zinc/41/83/30/569418330.db2.gz PXYOHRBOAZGMDJ-SFHVURJKSA-N 0 0 418.497 3.620 10 0 HHAERN O=c1cc(CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)nc2ccccn12 ZINC000328606710 569418548 /nfs/dbraw/zinc/41/85/48/569418548.db2.gz SMQRKZJBNQJNCX-SFHVURJKSA-N 0 0 405.433 3.611 10 0 HHAERN O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)NCc3ccccc3)C2)s1 ZINC000033113520 571309067 /nfs/dbraw/zinc/30/90/67/571309067.db2.gz VAQFZDXWSWCNDM-KRWDZBQOSA-N 0 0 421.526 3.880 10 0 HHAERN CCCCNC(=O)N[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)[C@H](C)CC ZINC000035725008 571313801 /nfs/dbraw/zinc/31/38/01/571313801.db2.gz AWTOQUCTGPFBQY-CJNGLKHVSA-N 0 0 419.551 3.666 10 0 HHAERN O=C(Cc1ccccc1)N1C[C@H](C(=O)NCc2ccc(F)cc2)[C@@H](c2ccccc2)C1 ZINC000036041268 571313827 /nfs/dbraw/zinc/31/38/27/571313827.db2.gz JSLPHUPWYWKWCE-RPWUZVMVSA-N 0 0 416.496 3.927 10 0 HHAERN