smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@@]12C)C(C)C ZINC000031168834 291202869 /nfs/dbraw/zinc/20/28/69/291202869.db2.gz DFGYGTWTXGTQIC-DUNUVARXSA-N 0 0 407.507 2.119 10 0 HEAERN COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)cc(OC)c1O ZINC000013400299 291207266 /nfs/dbraw/zinc/20/72/66/291207266.db2.gz GZXPCBAETDEQAX-CRAIPNDOSA-N 0 0 416.382 2.398 10 0 biogenic,in-vitro HEAERN CCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609448 558389236 /nfs/dbraw/zinc/38/92/36/558389236.db2.gz KJUBSVXVZIQEIA-NRFANRHFSA-N 0 0 400.431 2.256 10 0 HEAERN Cc1nn(-c2cc(N3CCOCC3)ncn2)c(C)c1CCC(=O)N1CCCCCC1 ZINC000064924962 558532858 /nfs/dbraw/zinc/53/28/58/558532858.db2.gz QXVGWLSQTWEXAP-UHFFFAOYSA-N 0 0 412.538 2.451 10 0 HEAERN COCCN1C(=O)C[C@@H](CNC(=O)Cc2ccccc2F)[C@@H]1c1cnn(C(C)C)c1 ZINC000583615016 560775993 /nfs/dbraw/zinc/77/59/93/560775993.db2.gz PBXZBSCPSRFJGL-HTAPYJJXSA-N 0 0 416.497 2.498 10 0 HEAERN COCCN(C)c1cnn([C@H]2CCCN(c3ncnc4c(C)cccc43)C2)c(=O)c1 ZINC000583621876 560777180 /nfs/dbraw/zinc/77/71/80/560777180.db2.gz JZQOGRAWEVGAKH-KRWDZBQOSA-N 0 0 408.506 2.419 10 0 HEAERN COCCN(C)c1cnn([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)c(=O)c1 ZINC000583621932 560777410 /nfs/dbraw/zinc/77/74/10/560777410.db2.gz VGZLECLBYQQXTG-SFHVURJKSA-N 0 0 416.522 2.180 10 0 HEAERN Cc1cc[nH]c(=O)c1C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1cnn(Cc2ccccc2)c1 ZINC000583622893 560777588 /nfs/dbraw/zinc/77/75/88/560777588.db2.gz BWIOAHKITLSERM-LAUBAEHRSA-N 0 0 419.485 2.290 10 0 HEAERN COc1ccc(C(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1OC ZINC000020766991 568643258 /nfs/dbraw/zinc/64/32/58/568643258.db2.gz CLUNSHYMYRTZIQ-UHFFFAOYSA-N 0 0 415.465 2.282 10 0 HEAERN CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCc3ccccc3C2)cc1 ZINC000012717983 568918017 /nfs/dbraw/zinc/91/80/17/568918017.db2.gz VZLIREYNXIBDNE-QFIPXVFZSA-N 0 0 407.514 2.361 10 0 HEAERN CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000006178382 569017539 /nfs/dbraw/zinc/01/75/39/569017539.db2.gz HHEHMQORVMHBJQ-UHFFFAOYSA-N 0 0 417.516 2.453 10 0 HEAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3cccnc3)c21 ZINC000006485793 569031476 /nfs/dbraw/zinc/03/14/76/569031476.db2.gz RXUHBRSGWOCROA-UHFFFAOYSA-N 0 0 410.293 2.232 10 0 HEAERN COC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C ZINC000036207420 569109734 /nfs/dbraw/zinc/10/97/34/569109734.db2.gz TZKARFSORKHPEO-ZDUSSCGKSA-N 0 0 411.524 2.076 10 0 HEAERN COc1ccccc1Nc1nc(C(=O)N(C)CC(=O)NC[C@@H]2CCCO2)cs1 ZINC000037435707 569299236 /nfs/dbraw/zinc/29/92/36/569299236.db2.gz MTXRADNKMMQAPW-ZDUSSCGKSA-N 0 0 404.492 2.263 10 0 HEAERN CC(/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1)=C/c1ccccc1 ZINC000048572780 569358906 /nfs/dbraw/zinc/35/89/06/569358906.db2.gz PLQALLJRVSBURZ-KYBLTVDLSA-N 0 0 420.469 2.303 10 0 HEAERN Cc1cc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3cccc(F)c3)C2)n(C)n1 ZINC000014755678 569410208 /nfs/dbraw/zinc/41/02/08/569410208.db2.gz DEIWHZKVLFYSFF-IBGZPJMESA-N 0 0 416.497 2.393 10 0 HEAERN CC(C)c1ncc(C(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328602755 569416663 /nfs/dbraw/zinc/41/66/63/569416663.db2.gz CTVSKQYYBZOTFH-CQSZACIVSA-N 0 0 417.535 2.482 10 0 HEAERN C[C@@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1)n1cnc2ccccc21 ZINC000328605240 569417964 /nfs/dbraw/zinc/41/79/64/569417964.db2.gz MTPZDSBUMVBICC-DLBZAZTESA-N 0 0 406.490 2.228 10 0 HEAERN CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000009608519 571273425 /nfs/dbraw/zinc/27/34/25/571273425.db2.gz IFDLKZYTHNKMIX-UHFFFAOYSA-N 0 0 421.906 2.162 10 0 HEAERN CC(=O)N1CC[NH+](CC[C@H]2CN(C(=O)C3CCCCC3)CC[C@H]2CC(=O)[O-])CC1 ZINC000096416652 291202873 /nfs/dbraw/zinc/20/28/73/291202873.db2.gz IZRTYDSQZJIUPU-PMACEKPBSA-N 0 0 407.555 2.060 10 0 biogenic HEAERN CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1OC(C)=O)[C@@]32C ZINC000008221350 291206800 /nfs/dbraw/zinc/20/68/00/291206800.db2.gz XTAVFXFXCFHNNF-SEMNJSAISA-N 0 0 422.518 2.133 10 0 biogenic,in-vitro HEAERN COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1O ZINC000034011742 291207139 /nfs/dbraw/zinc/20/71/39/291207139.db2.gz ZDVZKBOFCHOPLM-LBTNJELSSA-N 0 0 420.458 2.037 10 0 biogenic HEAERN CCCn1c(N)c(NC(=O)c2ccc(Br)cc2)c(=O)n(CCC)c1=O ZINC000045817785 521632038 /nfs/dbraw/zinc/63/20/38/521632038.db2.gz OXEWLPLFNOTNMI-UHFFFAOYSA-N 0 0 409.284 2.427 10 0 HEAERN COc1ccc2nc(N3CCOCC3)c(C=C3C(=O)NC(=S)N3C(C)=O)cc2c1 ZINC000001240061 537054914 /nfs/dbraw/zinc/05/49/14/537054914.db2.gz MGBHJXOJNFVORU-GZTJUZNOSA-N 0 0 412.471 2.095 10 0 HEAERN Cc1cccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)COC(C)C)CC3)n2)c1 ZINC000034677317 557364915 /nfs/dbraw/zinc/36/49/15/557364915.db2.gz IMTCQOQDDKNPMM-LJQANCHMSA-N 0 0 416.522 2.139 10 0 HEAERN O=C1c2cc(S(=O)(=O)N3CCSCC3)ccc2N(Cc2ccccc2)C1=O ZINC000040414015 558825164 /nfs/dbraw/zinc/82/51/64/558825164.db2.gz VIDUBXGYLLMUAS-UHFFFAOYSA-N 0 0 402.497 2.154 10 0 in-vitro HEAERN COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000013783533 558832312 /nfs/dbraw/zinc/83/23/12/558832312.db2.gz YVCVYCSAAZQOJI-UCVSXLDNSA-N 0 0 400.383 2.106 10 0 HEAERN O=C(CN1CCCN(Cc2ccc(Cl)cc2)S1(=O)=O)NCc1ccccc1 ZINC000033045521 558882503 /nfs/dbraw/zinc/88/25/03/558882503.db2.gz HYIMBUOYLDMXRI-UHFFFAOYSA-N 0 0 407.923 2.409 10 0 HEAERN CC1(C)O[C@H]2[C@H](O1)[C@@H](OCc1ccccc1)[C@H](O)[C@H](O)[C@H]2OCc1ccccc1 ZINC000077301434 559000877 /nfs/dbraw/zinc/00/08/77/559000877.db2.gz WJLMSHJIYVKTDR-VFPNFYTQSA-N 0 0 400.471 2.413 10 0 in-vitro HEAERN Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NC3CC3)c1)NC(=O)CCC2=O ZINC000033276568 559036373 /nfs/dbraw/zinc/03/63/73/559036373.db2.gz PLUJIRNSMNEBJS-UHFFFAOYSA-N 0 0 408.867 2.325 10 0 HEAERN CN(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1cccc2nsnc21 ZINC000005012518 559228168 /nfs/dbraw/zinc/22/81/68/559228168.db2.gz JAXOGHHJICHUIN-UHFFFAOYSA-N 0 0 410.908 2.282 10 0 HEAERN COc1ccccc1OC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583621408 560776939 /nfs/dbraw/zinc/77/69/39/560776939.db2.gz FMTWVYUMBCXNQN-OAHLLOKOSA-N 0 0 406.442 2.498 10 0 HEAERN CCn1ccc(C(=O)N2CCC[C@H](c3nc(CCNC(=O)C4CC4)cs3)C2)n1 ZINC000096373221 568740576 /nfs/dbraw/zinc/74/05/76/568740576.db2.gz PXLZSAKGSDIYAQ-HNNXBMFYSA-N 0 0 401.536 2.448 10 0 HEAERN Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)c(C)c1 ZINC000002689100 568800865 /nfs/dbraw/zinc/80/08/65/568800865.db2.gz FYJGXMJZOAUPLT-UHFFFAOYSA-N 0 0 406.490 2.397 10 0 HEAERN C[C@H]1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000004101003 568942764 /nfs/dbraw/zinc/94/27/64/568942764.db2.gz HKUMEUCCJFUXFF-AWEZNQCLSA-N 0 0 413.499 2.218 10 0 HEAERN O=C(NC[C@H]1CCCO1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036253919 569120162 /nfs/dbraw/zinc/12/01/62/569120162.db2.gz AIKUSBXNAQOFBT-NQIIRXRSSA-N 0 0 417.525 2.438 10 0 HEAERN O=c1n(Cc2ccc(F)cc2)nc2n1c1ccsc1c(=O)n2C[C@H]1CCCO1 ZINC000064946681 569128414 /nfs/dbraw/zinc/12/84/14/569128414.db2.gz OQMRNIAKSQIARG-CQSZACIVSA-N 0 0 400.435 2.239 10 0 HEAERN Cc1ccc(C(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)s1 ZINC000065225145 569199582 /nfs/dbraw/zinc/19/95/82/569199582.db2.gz OLJYBULAKOXPGN-GASCZTMLSA-N 0 0 410.492 2.110 10 0 HEAERN Cn1cc(CN2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c2ccccc21 ZINC000065330085 569225037 /nfs/dbraw/zinc/22/50/37/569225037.db2.gz URYMRBYCLNFYQH-UHFFFAOYSA-N 0 0 418.497 2.248 10 0 HEAERN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NNC1C(=O)C(=N)O[C@H]1c1ccccc1 ZINC000048552733 569358751 /nfs/dbraw/zinc/35/87/51/569358751.db2.gz MJHXUSPPUOVPNO-INIZCTEOSA-N 0 0 404.404 2.204 10 0 HEAERN Cn1cc(C(N)=O)c([C@H]2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)n1 ZINC000328607748 569419123 /nfs/dbraw/zinc/41/91/23/569419123.db2.gz WXRHJBXZRVBTLS-ZDUSSCGKSA-N 0 0 410.434 2.462 10 0 HEAERN O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)NCc1ccccc1Cl ZINC000009440105 571258923 /nfs/dbraw/zinc/25/89/23/571258923.db2.gz SUGWRDYKIFZZME-UHFFFAOYSA-N 0 0 408.863 2.151 10 0 HEAERN Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NC[C@@H]1CCCO1 ZINC000021917152 132474004 /nfs/dbraw/zinc/47/40/04/132474004.db2.gz XVVBYFBWPYDMQN-SFHVURJKSA-N 0 0 412.538 2.497 10 0 HEAERN CC(C)N(CC(N)=O)S(=O)(=O)c1cc(Br)ccc1Br ZINC000040413622 519640480 /nfs/dbraw/zinc/64/04/80/519640480.db2.gz OBOYTFGMKOLSOD-UHFFFAOYSA-N 0 0 414.119 2.096 10 0 HEAERN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC[C@H]3CCCO3)cc21 ZINC000040450304 521155018 /nfs/dbraw/zinc/15/50/18/521155018.db2.gz UXTSVGDMMCXFOL-GFCCVEGCSA-N 0 0 417.325 2.206 10 0 HEAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1cccc(C(=O)N(C)C)c1 ZINC000032909176 525663890 /nfs/dbraw/zinc/66/38/90/525663890.db2.gz JFQOLZLPBWLTDU-UHFFFAOYSA-N 0 0 403.442 2.298 10 0 HEAERN COc1cccc(C(=O)NCCNC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 ZINC000032796045 525816259 /nfs/dbraw/zinc/81/62/59/525816259.db2.gz OQPDZPMVOPCVKK-OAHLLOKOSA-N 0 0 415.877 2.248 10 0 HEAERN COCCN1CCN(C(=O)c2nc(CCc3ccccc3)n(-c3ccccc3)n2)CC1 ZINC000034911664 557476363 /nfs/dbraw/zinc/47/63/63/557476363.db2.gz KIWGOVAAYHKUOT-UHFFFAOYSA-N 0 0 419.529 2.457 10 0 HEAERN CCOC(=O)[C@@](NCc1ccccn1)(NC(=O)COc1ccccc1)C(F)(F)F ZINC000020609093 558389252 /nfs/dbraw/zinc/38/92/52/558389252.db2.gz VPXRSVCBTHFCGY-GOSISDBHSA-N 0 0 411.380 2.188 10 0 HEAERN CCOC(=O)[C@](NCc1ccccn1)(NC(=O)COc1ccccc1)C(F)(F)F ZINC000020609094 558389281 /nfs/dbraw/zinc/38/92/81/558389281.db2.gz VPXRSVCBTHFCGY-SFHVURJKSA-N 0 0 411.380 2.188 10 0 HEAERN Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2ccccc2F)C1 ZINC000064024093 558961856 /nfs/dbraw/zinc/96/18/56/558961856.db2.gz FONGKDBPIQNVAG-AEFFLSMTSA-N 0 0 404.511 2.153 10 0 HEAERN CCOc1cccc2c1OC[C@@H](NS(=O)(=O)c1ccc3c(c1)CCC(=O)N3)C2 ZINC000065330272 558971102 /nfs/dbraw/zinc/97/11/02/558971102.db2.gz ZLTAASGOUFSIBD-HNNXBMFYSA-N 0 0 402.472 2.252 10 0 HEAERN COc1ccc2nccc([C@@H](OC(C)=O)[C@@H]3C[C@@H]4CC[N@@H+]3C[C@]4(O)[C@H](C)O)c2c1 ZINC000077270109 559000130 /nfs/dbraw/zinc/00/01/30/559000130.db2.gz DGPBLFZAYXMSRB-ZKTGKHNDSA-N 0 0 400.475 2.054 10 0 in-vitro HEAERN COCCN(C)c1cnn([C@H]2CCCN(c3nc(C)nc4c3CCCC4)C2)c(=O)c1 ZINC000583621870 560777226 /nfs/dbraw/zinc/77/72/26/560777226.db2.gz HUUQOMBOGSZIFY-KRWDZBQOSA-N 0 0 412.538 2.145 10 0 HEAERN CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)C2)c1 ZINC000064957815 560839782 /nfs/dbraw/zinc/83/97/82/560839782.db2.gz QRSSEQQWACLMGS-OAHLLOKOSA-N 0 0 410.927 2.274 10 0 HEAERN COC(=O)c1ccc(OC)c(CN2CCCN(Cc3ccccc3)S2(=O)=O)c1 ZINC000021880469 568757172 /nfs/dbraw/zinc/75/71/72/568757172.db2.gz DYCIXMNEKBDHRL-UHFFFAOYSA-N 0 0 404.488 2.435 10 0 HEAERN COc1ccc(N(C)C(=O)CS(=O)(=O)c2cccc3nsnc32)c(OC)c1 ZINC000004918120 569255664 /nfs/dbraw/zinc/25/56/64/569255664.db2.gz LAXWQHGNBSSAHA-UHFFFAOYSA-N 0 0 407.473 2.145 10 0 HEAERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)CN(C2CCCCC2)[C@H]1C(=O)NC ZINC000032106022 569357843 /nfs/dbraw/zinc/35/78/43/569357843.db2.gz ZEVRZJHFUOAENS-TWSXQGMXSA-N 0 0 405.930 2.233 10 0 HEAERN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NNC1C(=O)C(=N)O[C@@H]1c1ccccc1 ZINC000048552729 569358838 /nfs/dbraw/zinc/35/88/38/569358838.db2.gz MJHXUSPPUOVPNO-MRXNPFEDSA-N 0 0 404.404 2.204 10 0 HEAERN COc1ccc(OC)c(NC(=O)Cn2c3cnnn3c3cc(Cl)ccc3c2=O)c1 ZINC000013368624 569412569 /nfs/dbraw/zinc/41/25/69/569412569.db2.gz ZYAWAOAEZQBRSF-UHFFFAOYSA-N 0 0 413.821 2.354 10 0 HEAERN CC(C)c1noc([C@H](C)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328603579 569417098 /nfs/dbraw/zinc/41/70/98/569417098.db2.gz GRLWLAMOSUKYFN-GJZGRUSLSA-N 0 0 402.499 2.329 10 0 HEAERN O=C(c1ccc(Br)cn1)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328607130 569418845 /nfs/dbraw/zinc/41/88/45/569418845.db2.gz UQECOHBJDSOGOW-CQSZACIVSA-N 0 0 418.295 2.088 10 0 HEAERN CCN1C[C@H](C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)CC1=O ZINC000328607582 569419069 /nfs/dbraw/zinc/41/90/69/569419069.db2.gz WOKGHQGQEJERDU-PMAPCBKXSA-N 0 0 408.502 2.409 10 0 HEAERN Cc1cc(NC(=O)CN2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)no1 ZINC000328608454 571307357 /nfs/dbraw/zinc/30/73/57/571307357.db2.gz ZBPOZHSMHDJVMC-VGOFRKELSA-N 0 0 407.474 2.949 10 0 HEAERN COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccccc2F)n1 ZINC000037425767 571313935 /nfs/dbraw/zinc/31/39/35/571313935.db2.gz JTUUJJBMHLUBCR-UHFFFAOYSA-N 0 0 424.498 2.267 10 0 HEAERN Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C1 ZINC000003840357 291211031 /nfs/dbraw/zinc/21/10/31/291211031.db2.gz YEIMWYMSCHAWCM-ZANVPECISA-N 0 0 423.857 2.369 10 0 biogenic HEAERN Cc1ccc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(C)n32)c1 ZINC000006749663 132314708 /nfs/dbraw/zinc/31/47/08/132314708.db2.gz JOMFDNVBNQUNBL-UHFFFAOYSA-N 0 0 416.485 2.010 10 0 HEAERN CCc1ccc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc1 ZINC000032641561 523977654 /nfs/dbraw/zinc/97/76/54/523977654.db2.gz QMHWVPKOMXKPBO-UHFFFAOYSA-N 0 0 415.453 2.154 10 0 HEAERN COc1ccccc1OCc1cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)n[nH]1 ZINC000012307304 537097699 /nfs/dbraw/zinc/09/76/99/537097699.db2.gz GUNLGRAROOIEBV-UHFFFAOYSA-N 0 0 406.442 2.486 10 0 HEAERN COc1cc(CN2CCN(Cc3nc(C(=O)NCCC(C)C)co3)CC2)ccc1O ZINC000034678261 557366243 /nfs/dbraw/zinc/36/62/43/557366243.db2.gz LUWXMROCPOLYRY-UHFFFAOYSA-N 0 0 416.522 2.483 10 0 HEAERN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NC(C)(C)C)C1 ZINC000005055039 557631980 /nfs/dbraw/zinc/63/19/80/557631980.db2.gz BCRFFXCLZOKVAL-KBPBESRZSA-N 0 0 423.535 2.176 10 0 HEAERN Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)Cc1ccc(F)cc1 ZINC000046140923 558839668 /nfs/dbraw/zinc/83/96/68/558839668.db2.gz SJDDDHGYQQYQOZ-UHFFFAOYSA-N 0 0 419.522 2.012 10 0 HEAERN C[C@@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1)c1ccccc1 ZINC000046140948 558839710 /nfs/dbraw/zinc/83/97/10/558839710.db2.gz DGAULQYQDOXEAI-IBGZPJMESA-N 0 0 415.559 2.168 10 0 HEAERN O=C(C[C@@H](O)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000115757497 558842776 /nfs/dbraw/zinc/84/27/76/558842776.db2.gz GUBAVYYUZMCLIR-VIFPVBQESA-N 0 0 408.302 2.050 10 0 HEAERN O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CCNCC1)C1CCCCC1 ZINC000064605602 558964742 /nfs/dbraw/zinc/96/47/42/558964742.db2.gz HMNQXJPRRRFIBJ-UHFFFAOYSA-N 0 0 413.971 2.350 10 0 HEAERN CN(C)S(=O)(=O)NC[C@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000011839098 559261539 /nfs/dbraw/zinc/26/15/39/559261539.db2.gz IHPVKFRQKMYNJA-CYBMUJFWSA-N 0 0 413.927 2.054 10 0 HEAERN COc1ccccc1OC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621407 560776947 /nfs/dbraw/zinc/77/69/47/560776947.db2.gz FMTWVYUMBCXNQN-HNNXBMFYSA-N 0 0 406.442 2.498 10 0 HEAERN O=c1cc(-c2cccnc2)nc(-c2ccc(CN3CC(N4CCOCC4)C3)cc2)[nH]1 ZINC000048319739 568438082 /nfs/dbraw/zinc/43/80/82/568438082.db2.gz JQWQGGBOKXSISV-UHFFFAOYSA-N 0 0 403.486 2.015 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3F)cc2C[C@H]1C ZINC000006866911 569158940 /nfs/dbraw/zinc/15/89/40/569158940.db2.gz UBMYIHYTRWMJIO-CYBMUJFWSA-N 0 0 419.478 2.382 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C[C@H]1C ZINC000006866964 569159613 /nfs/dbraw/zinc/15/96/13/569159613.db2.gz SCWATAFAEZHUML-CYBMUJFWSA-N 0 0 419.478 2.382 10 0 HEAERN CCC(=O)N1c2ccc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)cc2C[C@H]1C ZINC000006730282 569260298 /nfs/dbraw/zinc/26/02/98/569260298.db2.gz ROWGSOHBXPMEGP-GDBMZVCRSA-N 0 0 416.499 2.493 10 0 HEAERN CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)c(F)c1 ZINC000037560214 569306928 /nfs/dbraw/zinc/30/69/28/569306928.db2.gz UVOPRAKNZKEDGQ-LLVKDONJSA-N 0 0 406.389 2.332 10 0 HEAERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)CN(C2CCCCC2)[C@@H]1C(=O)NC ZINC000032106015 569357817 /nfs/dbraw/zinc/35/78/17/569357817.db2.gz ZEVRZJHFUOAENS-AZRIMCKBSA-N 0 0 405.930 2.233 10 0 HEAERN COc1cccc2c1cc1c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)nc(C)n12 ZINC000009971693 569394744 /nfs/dbraw/zinc/39/47/44/569394744.db2.gz MQBPAYCJAWITAN-UHFFFAOYSA-N 0 0 420.425 2.011 10 0 HEAERN Cn1cc(C(N)=O)c([C@H]2CCCN(S(=O)(=O)C3=Cc4ccccc4OC3)C2)n1 ZINC000328604845 569417706 /nfs/dbraw/zinc/41/77/06/569417706.db2.gz LJOJJYPHZKFIBS-AWEZNQCLSA-N 0 0 402.476 2.246 10 0 HEAERN O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)c1cccs1 ZINC000008297858 291212349 /nfs/dbraw/zinc/21/23/49/291212349.db2.gz PWZKBMNTWGLLAX-JSGCOSHPSA-N 0 0 420.288 2.476 10 0 HEAERN COc1ccc(Cn2ccc3nc(C)c(C(=O)N4CCN(C)CC4)cc3c2=O)cc1 ZINC000020603361 524261671 /nfs/dbraw/zinc/26/16/71/524261671.db2.gz OLSYMHXSFPQQNO-UHFFFAOYSA-N 0 0 406.486 2.149 10 0 HEAERN COC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000008534310 557794034 /nfs/dbraw/zinc/79/40/34/557794034.db2.gz PGPCCZLGZPJDTO-LDYMZIIASA-N 0 0 408.863 2.129 10 0 HEAERN COC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000008535374 557794203 /nfs/dbraw/zinc/79/42/03/557794203.db2.gz PGPCCZLGZPJDTO-GZMMTYOYSA-N 0 0 408.863 2.129 10 0 HEAERN CCOC(=O)c1c2c(sc1NC(=O)C(=S)NN1CCOCC1)CCCCC2 ZINC000020168286 558343057 /nfs/dbraw/zinc/34/30/57/558343057.db2.gz RDFROJOZRLZJNR-UHFFFAOYSA-N 0 0 411.549 2.296 10 0 HEAERN CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)CC)ccc3n2)CC1 ZINC000032985162 558805495 /nfs/dbraw/zinc/80/54/95/558805495.db2.gz PPKGYTRCUWILKW-UHFFFAOYSA-N 0 0 406.508 2.227 10 0 HEAERN C[C@@H](C(=O)N1C[C@H](C)C[C@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000221895986 568511775 /nfs/dbraw/zinc/51/17/75/568511775.db2.gz XMBULUCKWNDZJU-XQQFMLRXSA-N 0 0 412.537 2.410 10 0 HEAERN O=C(CN1c2ccccc2Sc2ncccc2C1=O)NCCCN1CCCC1=O ZINC000021540158 568713439 /nfs/dbraw/zinc/71/34/39/568713439.db2.gz BQOSENVVRYYGAB-UHFFFAOYSA-N 0 0 410.499 2.322 10 0 HEAERN CCOC(=O)c1nnn2c1S[C@@H]1C(C(=O)OCC)=NNN1c1cc(C)ccc1-2 ZINC000001409682 568929027 /nfs/dbraw/zinc/92/90/27/568929027.db2.gz ZABGJBXWZNJCRF-UKRRQHHQSA-N 0 0 402.436 2.303 10 0 HEAERN CSCC[C@H](C(=O)NCCc1ccccc1Br)N1C(=O)C=CC1=O ZINC000583652994 569009389 /nfs/dbraw/zinc/00/93/89/569009389.db2.gz QWCWASGQXRIUST-CQSZACIVSA-N 0 0 411.321 2.155 10 0 HEAERN CCCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)COCC ZINC000036206694 569109553 /nfs/dbraw/zinc/10/95/53/569109553.db2.gz FHOPGFAOMLIGOM-CYBMUJFWSA-N 0 0 411.524 2.079 10 0 HEAERN COC(=O)c1ccc2c(c1)nc(N1CCN(C)CC1)n(Cc1ccc(F)cc1)c2=O ZINC000065306692 569220638 /nfs/dbraw/zinc/22/06/38/569220638.db2.gz AZXRIICDQBJEDL-UHFFFAOYSA-N 0 0 410.449 2.122 10 0 HEAERN O=C1C=c2cc(CCN3CCN(c4nsc5ccccc54)CC3)c(Cl)cc2=N1 ZINC000085343611 569284955 /nfs/dbraw/zinc/28/49/55/569284955.db2.gz JBEPTYAAQBNKJW-UHFFFAOYSA-N 0 0 410.930 2.255 10 0 HEAERN O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 ZINC000328607908 569419246 /nfs/dbraw/zinc/41/92/46/569419246.db2.gz XJCMTAKWJPFHGW-ZBFHGGJFSA-N 0 0 409.412 2.070 10 0 HEAERN O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000032901056 526945761 /nfs/dbraw/zinc/94/57/61/526945761.db2.gz RAERNTIBPBQJIR-GDBMZVCRSA-N 0 0 402.472 2.167 10 0 HEAERN O=C(Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)Nc1ccc(Cl)cc1 ZINC000032641841 527383927 /nfs/dbraw/zinc/38/39/27/527383927.db2.gz VKATZUIKKIVXSW-UHFFFAOYSA-N 0 0 421.844 2.245 10 0 HEAERN C[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1cc(F)ccc1F ZINC000046158723 557343475 /nfs/dbraw/zinc/34/34/75/557343475.db2.gz VPETYOQYDGOXAE-AWEZNQCLSA-N 0 0 401.413 2.093 10 0 HEAERN CCCCCCC(=O)N[C@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl ZINC000006309942 557698850 /nfs/dbraw/zinc/69/88/50/557698850.db2.gz BMIUPFANBNAMHG-SNVBAGLBSA-N 0 0 401.751 2.479 10 0 HEAERN CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O ZINC000038359424 558811281 /nfs/dbraw/zinc/81/12/81/558811281.db2.gz POXMMSHWVBSCKK-JLMDMGSGSA-N 0 0 415.486 2.026 10 0 in-vitro HEAERN CC[C@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2C(=O)C[C@@H]([C@@H]2C[C@H](C)C(=O)O2)N2CCCC[C@H]1C2=O ZINC000096023751 559089697 /nfs/dbraw/zinc/08/96/97/559089697.db2.gz CHQGOWAOLJKTQX-YZYTXCSYSA-N 0 0 405.491 2.112 10 0 biogenic HEAERN CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@]12C)C(C)C ZINC000252463569 560041208 /nfs/dbraw/zinc/04/12/08/560041208.db2.gz DFGYGTWTXGTQIC-LYHMAKQNSA-N 0 0 407.507 2.119 10 0 HEAERN COC1(c2nc(-c3cnccn3)no2)CCN([C@H](C)C(=O)Nc2ccccc2)CC1 ZINC000583615946 560776437 /nfs/dbraw/zinc/77/64/37/560776437.db2.gz UCCYQGOEOKAYOZ-OAHLLOKOSA-N 0 0 408.462 2.491 10 0 HEAERN CCCc1nc(CN2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cs1 ZINC000583621788 560777087 /nfs/dbraw/zinc/77/70/87/560777087.db2.gz QTIJTKJSOBCAMZ-QGZVFWFLSA-N 0 0 417.579 2.451 10 0 HEAERN CCc1nn(CC(=O)NCCCOC(C)C)c(=O)c2cc3c(cccc3OC)n21 ZINC000006749834 568458403 /nfs/dbraw/zinc/45/84/03/568458403.db2.gz CJCASDMIGCAFJG-UHFFFAOYSA-N 0 0 400.479 2.152 10 0 HEAERN CCOc1ccc(N(CC)C(=O)Cn2c(=O)c3c(C)cc(C)nc3n(C)c2=O)cc1 ZINC000064604616 569070855 /nfs/dbraw/zinc/07/08/55/569070855.db2.gz FLBUCLVKYTVHDS-UHFFFAOYSA-N 0 0 410.474 2.164 10 0 HEAERN COc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036060758 569085330 /nfs/dbraw/zinc/08/53/30/569085330.db2.gz QABRLFMHXCDIPP-ROUUACIJSA-N 0 0 403.548 2.379 10 0 HEAERN CCOC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036206664 569109674 /nfs/dbraw/zinc/10/96/74/569109674.db2.gz KJGIGCBRERECBV-CYBMUJFWSA-N 0 0 411.524 2.078 10 0 HEAERN CC(C)c1ncc(C(=O)N2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328602191 569416500 /nfs/dbraw/zinc/41/65/00/569416500.db2.gz ASQXZTYVCSXXNC-OAHLLOKOSA-N 0 0 417.535 2.137 10 0 HEAERN O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1 ZINC000328607907 569419249 /nfs/dbraw/zinc/41/92/49/569419249.db2.gz XJCMTAKWJPFHGW-HOCLYGCPSA-N 0 0 409.412 2.070 10 0 HEAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cccc(F)c1 ZINC000009408076 571255556 /nfs/dbraw/zinc/25/55/56/571255556.db2.gz PRHDGHMHWVLWOE-UHFFFAOYSA-N 0 0 419.434 2.157 10 0 HEAERN C[C@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1cc(F)cc(F)c1 ZINC000046158801 571314321 /nfs/dbraw/zinc/31/43/21/571314321.db2.gz OAWZLKAOTWXQDA-CQSZACIVSA-N 0 0 401.413 2.093 10 0 HEAERN CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@@]12C)C(C)C ZINC000031168836 291202866 /nfs/dbraw/zinc/20/28/66/291202866.db2.gz DFGYGTWTXGTQIC-OKLJIELZSA-N 0 0 407.507 2.119 10 0 biogenic HEAERN Cc1nn(CC(=O)N2CCN(c3ccccc3)CC2)c(=O)c2cc3cc(F)ccc3n21 ZINC000006749940 132314689 /nfs/dbraw/zinc/31/46/89/132314689.db2.gz KDJMRSITIAMINP-UHFFFAOYSA-N 0 0 419.460 2.446 10 0 HEAERN COC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1 ZINC000020569119 522892848 /nfs/dbraw/zinc/89/28/48/522892848.db2.gz XQQPBRRHEHVMQJ-HSZRJFAPSA-N 0 0 420.421 2.267 10 0 HEAERN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccoc4)CC3)nc(N)c2cc1OC ZINC000027414059 536895135 /nfs/dbraw/zinc/89/51/35/536895135.db2.gz NNMCIWBYFKCLHG-ONEGZZNKSA-N 0 0 409.446 2.184 10 0 HEAERN CCCCOC(=O)C[C@](O)(C(=O)OCCCC)[C@H](C(C)=O)C(=O)OCCCC ZINC000036379083 557825017 /nfs/dbraw/zinc/82/50/17/557825017.db2.gz PESZCXUNMKAYME-YLJYHZDGSA-N 0 0 402.484 2.343 10 0 HEAERN COC(=O)[C@@H]1CC(=O)N(OC)C12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000072133220 558514809 /nfs/dbraw/zinc/51/48/09/558514809.db2.gz WNUZNMQKGRVCOQ-AWEZNQCLSA-N 0 0 414.380 2.263 10 0 HEAERN CCNC(=O)N1CCC[C@@H](c2cccc(C(=O)NCCCN3CCCC3=O)c2)C1 ZINC000033264083 558983081 /nfs/dbraw/zinc/98/30/81/558983081.db2.gz LKZUJFMEAKRCKO-LJQANCHMSA-N 0 0 400.523 2.338 10 0 HEAERN COCCN(C)c1cnn([C@@H]2CCCN(c3ncnc4c(C)cccc43)C2)c(=O)c1 ZINC000583621877 560777214 /nfs/dbraw/zinc/77/72/14/560777214.db2.gz JZQOGRAWEVGAKH-QGZVFWFLSA-N 0 0 408.506 2.419 10 0 HEAERN COCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000006803071 568459775 /nfs/dbraw/zinc/45/97/75/568459775.db2.gz YPYBRJMMDQQBOR-UHFFFAOYSA-N 0 0 419.485 2.178 10 0 HEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NC1CC1 ZINC000006803094 568459811 /nfs/dbraw/zinc/45/98/11/568459811.db2.gz OWXCMHFBAGBOQK-UHFFFAOYSA-N 0 0 401.470 2.498 10 0 HEAERN COc1cccc(CNC(=O)C[C@H]2C(=O)NCCN2Cc2ccc(C)cc2)c1OC ZINC000012706944 568917654 /nfs/dbraw/zinc/91/76/54/568917654.db2.gz YFPCXXJFYYVLGM-IBGZPJMESA-N 0 0 411.502 2.019 10 0 HEAERN CCCCCCC(=O)CCCCCC/C=C\C[C@H](O)[C@@H](O)[C@]([NH3+])(CO)C(=O)[O-] ZINC000390822471 569070133 /nfs/dbraw/zinc/07/01/33/569070133.db2.gz ZZIKIHCNFWXKDY-ULWPSCAVSA-N 0 0 401.544 2.309 10 0 HEAERN COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)C ZINC000036156567 569101521 /nfs/dbraw/zinc/10/15/21/569101521.db2.gz XQPLUMPHCDRJLY-CQSZACIVSA-N 0 0 409.552 2.098 10 0 HEAERN O=C(Nc1ccccc1F)c1nnc([C@H]2CCCN2S(=O)(=O)c2c[nH]cn2)s1 ZINC000064941726 569127090 /nfs/dbraw/zinc/12/70/90/569127090.db2.gz HIFMSEMHVZBMTG-GFCCVEGCSA-N 0 0 422.467 2.178 10 0 HEAERN C[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000170600087 569243007 /nfs/dbraw/zinc/24/30/07/569243007.db2.gz XMBULUCKWNDZJU-FRRDWIJNSA-N 0 0 412.537 2.410 10 0 HEAERN O=C(CN1CCN(Cc2csc(-c3cccs3)n2)CC1)Nc1nncs1 ZINC000089800068 569266126 /nfs/dbraw/zinc/26/61/26/569266126.db2.gz FLRVUHWFQQPENK-UHFFFAOYSA-N 0 0 406.562 2.479 10 0 HEAERN O=C(CCS(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)N1CCc2ccccc21 ZINC000009440266 571259094 /nfs/dbraw/zinc/25/90/94/571259094.db2.gz YZPHVYYTTRBIDL-UHFFFAOYSA-N 0 0 420.874 2.424 10 0 HEAERN O=C(c1ccoc1)N1CCc2[nH]nc(C(=O)N3CCN(c4ccccc4)CC3)c2C1 ZINC000034809644 571313772 /nfs/dbraw/zinc/31/37/72/571313772.db2.gz NPCPSYURLNEIPS-UHFFFAOYSA-N 0 0 405.458 2.164 10 0 HEAERN COc1cc([C@H]2Oc3cc(/C=C/CO)cc(OC)c3O[C@@H]2CO)cc(OC)c1O ZINC000013462106 291207247 /nfs/dbraw/zinc/20/72/47/291207247.db2.gz AZTAGXIJLPKJOR-SRXMEYSWSA-N 0 0 404.415 2.297 10 0 HEAERN Cc1ccccc1N1C(=O)c2ccccc2C(CC(=O)N(C)C)(CC(=O)N(C)C)C1=O ZINC000003360561 132265334 /nfs/dbraw/zinc/26/53/34/132265334.db2.gz HXCVPBDURMZNLU-UHFFFAOYSA-N 0 0 421.497 2.376 10 0 HEAERN Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NC[C@H]1CCCO1 ZINC000021917159 132473988 /nfs/dbraw/zinc/47/39/88/132473988.db2.gz XVVBYFBWPYDMQN-GOSISDBHSA-N 0 0 412.538 2.497 10 0 HEAERN COc1cc(OS(C)(=O)=O)cc(-c2cccc([C@]3(C)CC(=O)N(C)C(=N)N3)c2)c1 ZINC000043170314 522891788 /nfs/dbraw/zinc/89/17/88/522891788.db2.gz VFQBOSBRMIFSQZ-FQEVSTJZSA-N 0 0 417.487 2.093 10 0 HEAERN COc1cc(OS(C)(=O)=O)cc(-c2cccc([C@@]3(C)CC(=O)N(C)C(=N)N3)c2)c1 ZINC000043170312 522892436 /nfs/dbraw/zinc/89/24/36/522892436.db2.gz VFQBOSBRMIFSQZ-HXUWFJFHSA-N 0 0 417.487 2.093 10 0 HEAERN COc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCc1cccc2[nH]ccc21 ZINC000020536130 524452282 /nfs/dbraw/zinc/45/22/82/524452282.db2.gz UQHVCEHGFOSTLZ-HXUWFJFHSA-N 0 0 406.486 2.183 10 0 HEAERN COC(=O)c1cc(CNC(=O)c2cnccn2)cc(NC(=O)c2ccccc2OC)c1 ZINC000011911138 559266048 /nfs/dbraw/zinc/26/60/48/559266048.db2.gz BFFDKVXLLGSJLF-UHFFFAOYSA-N 0 0 420.425 2.454 10 0 HEAERN CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@]12C)C(C)C ZINC000252463568 560041213 /nfs/dbraw/zinc/04/12/13/560041213.db2.gz DFGYGTWTXGTQIC-AWTYYCOISA-N 0 0 407.507 2.119 10 0 HEAERN C[C@@H](C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 ZINC000583621953 560777313 /nfs/dbraw/zinc/77/73/13/560777313.db2.gz YJGBCTQTAAUDNY-MJGOQNOKSA-N 0 0 410.518 2.172 10 0 HEAERN C[C@@H]1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000004100999 568942777 /nfs/dbraw/zinc/94/27/77/568942777.db2.gz HKUMEUCCJFUXFF-CQSZACIVSA-N 0 0 413.499 2.218 10 0 HEAERN COc1ccc(C(=O)Cn2c(=S)[nH]c3c2c(=O)n(C)c(=O)n3-c2ccccc2)cc1 ZINC000000639449 569032897 /nfs/dbraw/zinc/03/28/97/569032897.db2.gz WOUHXSQHUOODBK-UHFFFAOYSA-N 0 0 422.466 2.066 10 0 HEAERN CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(C(C)C)c(=O)n2-c1ccc(F)c(F)c1 ZINC000037560216 569306991 /nfs/dbraw/zinc/30/69/91/569306991.db2.gz UVOPRAKNZKEDGQ-NSHDSACASA-N 0 0 406.389 2.332 10 0 HEAERN CCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)CC)s2)s1 ZINC000048523821 569358296 /nfs/dbraw/zinc/35/82/96/569358296.db2.gz WVHQEKCPTGZFNG-UHFFFAOYSA-N 0 0 414.573 2.230 10 0 HEAERN C[C@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1)n1cnc2ccccc21 ZINC000328605241 569418023 /nfs/dbraw/zinc/41/80/23/569418023.db2.gz MTPZDSBUMVBICC-IAGOWNOFSA-N 0 0 406.490 2.228 10 0 HEAERN Cc1cc(F)ccc1C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328605960 569418340 /nfs/dbraw/zinc/41/83/40/569418340.db2.gz PWEJIBFMZIUOBW-QGZVFWFLSA-N 0 0 414.481 2.129 10 0 HEAERN O=c1cc(N2CC[C@H](O)C2)cnn1[C@@H]1CCCN(Cc2cc(F)ccc2Cl)C1 ZINC000328608587 569419599 /nfs/dbraw/zinc/41/95/99/569419599.db2.gz ZWTIGJLVTXICSK-AEFFLSMTSA-N 0 0 406.889 2.444 10 0 HEAERN O=c1[nH]c(Nc2cnn(CC3CCC(O)CC3)c2)nc2c1cnn2-c1ccccc1 ZINC000584883961 571308460 /nfs/dbraw/zinc/30/84/60/571308460.db2.gz RZWVOYOKHJCMCL-UHFFFAOYSA-N 0 0 405.462 3.012 10 0 HEAERN COC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1 ZINC000020569118 522892356 /nfs/dbraw/zinc/89/23/56/522892356.db2.gz XQQPBRRHEHVMQJ-QHCPKHFHSA-N 0 0 420.421 2.267 10 0 HEAERN Cc1cc(C)cc(NC(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c1 ZINC000032641569 524423920 /nfs/dbraw/zinc/42/39/20/524423920.db2.gz PDUUUQSFHOKTIB-UHFFFAOYSA-N 0 0 415.453 2.209 10 0 HEAERN COc1ccccc1N1CCN(C(=O)c2noc3ncnc(N4CCCC4)c23)CC1 ZINC000009687976 537068467 /nfs/dbraw/zinc/06/84/67/537068467.db2.gz FHFBWWQPIXYOBI-UHFFFAOYSA-N 0 0 408.462 2.189 10 0 HEAERN CC(C)CCNC(=O)c1coc(CN2CCN(C[C@H](O)c3ccccc3)CC2)n1 ZINC000034677432 557364948 /nfs/dbraw/zinc/36/49/48/557364948.db2.gz WKQRQQSSXXKXTR-FQEVSTJZSA-N 0 0 400.523 2.302 10 0 HEAERN Cc1c(C=O)c2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003886956 557502887 /nfs/dbraw/zinc/50/28/87/557502887.db2.gz UGMQWCFCFNUJAK-UHFFFAOYSA-N 0 0 412.467 2.312 10 0 HEAERN CC(=O)c1ccc(NC(=O)Cn2nc3c(N4CCCCCC4)nccn3c2=O)cc1 ZINC000065151526 558651542 /nfs/dbraw/zinc/65/15/42/558651542.db2.gz IXXRVMSUWGEMEC-UHFFFAOYSA-N 0 0 408.462 2.113 10 0 HEAERN COCCN(C)c1cnn([C@@H]2CCCN(Cc3cccc(OC)c3OC)C2)c(=O)c1 ZINC000583621931 560777321 /nfs/dbraw/zinc/77/73/21/560777321.db2.gz VGZLECLBYQQXTG-GOSISDBHSA-N 0 0 416.522 2.180 10 0 HEAERN C[C@@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 ZINC000583621952 560777336 /nfs/dbraw/zinc/77/73/36/560777336.db2.gz YJGBCTQTAAUDNY-IEBWSBKVSA-N 0 0 410.518 2.172 10 0 HEAERN O=C(c1cnc2cnc(Br)cn21)N1CCC[C@@](O)(C(F)(F)F)CC1 ZINC000583650891 560778744 /nfs/dbraw/zinc/77/87/44/560778744.db2.gz SKUUCSXORMEDNE-ZDUSSCGKSA-N 0 0 407.190 2.411 10 0 HEAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2ccccn2)c(C)c1C ZINC000012436282 568722619 /nfs/dbraw/zinc/72/26/19/568722619.db2.gz FIULATSSTWDTKA-FQEVSTJZSA-N 0 0 410.518 2.056 10 0 HEAERN Cn1nc(-c2nc(C3CC3)no2)c2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000064566501 569067092 /nfs/dbraw/zinc/06/70/92/569067092.db2.gz ZPLYMNUPEGJMNQ-UHFFFAOYSA-N 0 0 403.439 2.234 10 0 HEAERN CCCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)COCC ZINC000036206693 569109600 /nfs/dbraw/zinc/10/96/00/569109600.db2.gz FHOPGFAOMLIGOM-ZDUSSCGKSA-N 0 0 411.524 2.079 10 0 HEAERN CC(C)(C)NC(=O)N1CCN([C@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036310501 569131694 /nfs/dbraw/zinc/13/16/94/569131694.db2.gz XOIQBNBSINFPCG-IBGZPJMESA-N 0 0 401.555 2.382 10 0 HEAERN Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000064957339 569134604 /nfs/dbraw/zinc/13/46/04/569134604.db2.gz WZPDCSVOPIMRPQ-UHFFFAOYSA-N 0 0 416.425 2.478 10 0 HEAERN CCOc1cc(CNC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)ccc1OC ZINC000065210474 569196278 /nfs/dbraw/zinc/19/62/78/569196278.db2.gz UXGXVNYBPGFDLK-UHFFFAOYSA-N 0 0 404.488 2.346 10 0 HEAERN O=C(Cn1ncc2c1ncnc2N1CCOCC1)Nc1cccc(OC(F)(F)F)c1 ZINC000065295120 569218752 /nfs/dbraw/zinc/21/87/52/569218752.db2.gz JHGRCKYNVKJRIE-UHFFFAOYSA-N 0 0 422.367 2.200 10 0 HEAERN CCC(=O)N1c2ccc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)cc2C[C@H]1C ZINC000006730286 569260296 /nfs/dbraw/zinc/26/02/96/569260296.db2.gz ROWGSOHBXPMEGP-ZBFHGGJFSA-N 0 0 416.499 2.493 10 0 HEAERN CO[P@@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065747868 569393440 /nfs/dbraw/zinc/39/34/40/569393440.db2.gz PPZMGSJRJBOSTD-CTUXIKGSSA-N 0 0 417.359 2.146 10 0 in-vitro HEAERN O=C(c1cccc2ccccc21)N1CCC[C@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328604848 569417704 /nfs/dbraw/zinc/41/77/04/569417704.db2.gz LLFMIBICLFJJIF-ICSRJNTNSA-N 0 0 418.497 2.445 10 0 HEAERN CCCc1ccc(C(=O)NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 ZINC000328607752 569419039 /nfs/dbraw/zinc/41/90/39/569419039.db2.gz WXYYLXMSEAAPRL-SFHVURJKSA-N 0 0 410.518 2.300 10 0 HEAERN CCNc1ncc(-c2cc(C(=O)N[C@@H]3CCN(C)C3=O)c3ccc(F)cc3n2)cn1 ZINC000019798856 569430447 /nfs/dbraw/zinc/43/04/47/569430447.db2.gz JWFLRUMNYWDJMO-MRXNPFEDSA-N 0 0 408.437 2.223 10 0 HEAERN CC(C)S(=O)(=O)NC[C@H]1O[C@H](Cc2cc(COc3ccccc3)on2)CC[C@@H]1O ZINC000077262968 291203520 /nfs/dbraw/zinc/20/35/20/291203520.db2.gz DDMNKORAOMKJQP-YSIASYRMSA-N 0 0 424.519 2.032 10 0 biogenic HEAERN CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](OCc4ccccc4)CO[C@H]23)cc1 ZINC000003841982 291204918 /nfs/dbraw/zinc/20/49/18/291204918.db2.gz MLNVGVGMTLNMSV-DOIPELPJSA-N 0 0 407.474 2.330 10 0 HEAERN COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)n1 ZINC000005433967 291209686 /nfs/dbraw/zinc/20/96/86/291209686.db2.gz LPNHSFNKLCWQAO-FMWKFLBASA-N 0 0 408.458 2.482 10 0 HEAERN O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12)C1CCCC1 ZINC000008297854 291212348 /nfs/dbraw/zinc/21/23/48/291212348.db2.gz JJKZMVLEEGTSIY-GJZGRUSLSA-N 0 0 406.280 2.291 10 0 HEAERN O=C(C1CCN(c2nnnn2-c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000004092788 132271007 /nfs/dbraw/zinc/27/10/07/132271007.db2.gz QKNXFXAIPPYKIL-UHFFFAOYSA-N 0 0 417.517 2.228 10 0 HEAERN CC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(C(=O)N4CCCC4)cc32)cc1 ZINC000035376728 534859329 /nfs/dbraw/zinc/85/93/29/534859329.db2.gz RYEABQUIBIGKTN-UHFFFAOYSA-N 0 0 421.453 2.489 10 0 HEAERN Cc1ccc(C(=O)Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)c(C)c1 ZINC000032641577 526051529 /nfs/dbraw/zinc/05/15/29/526051529.db2.gz ASEACOBCRKEOIA-UHFFFAOYSA-N 0 0 400.438 2.453 10 0 HEAERN O=c1ncc2c(cnn2[C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(Cl)c(Cl)c1 ZINC000032642403 527497060 /nfs/dbraw/zinc/49/70/60/527497060.db2.gz ZNMBREUCPWAQAV-LLVKDONJSA-N 0 0 413.286 2.308 10 0 HEAERN COc1ccccc1N1CCN(C(=O)CN2c3cc(C)ccc3O[C@@H](C)C2=O)CC1 ZINC000001362177 537064451 /nfs/dbraw/zinc/06/44/51/537064451.db2.gz NSBQSMMMJRSSEY-KRWDZBQOSA-N 0 0 409.486 2.466 10 0 HEAERN Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)cc2)no1 ZINC000020353837 558357143 /nfs/dbraw/zinc/35/71/43/558357143.db2.gz UQBZMDAYESJVID-FTUNRGFVSA-N 0 0 421.409 2.090 10 0 HEAERN COc1ccc(NC(=O)N2CCN(C3=CC4=N[C@@H](C)CN4C=N3)CC2)cc1Cl ZINC000065265494 558736569 /nfs/dbraw/zinc/73/65/69/558736569.db2.gz KLNPXVYWGHOBQG-ZDUSSCGKSA-N 0 0 402.886 2.484 10 0 HEAERN Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCOCC5)CC4)nn32)c1 ZINC000033260232 558926049 /nfs/dbraw/zinc/92/60/49/558926049.db2.gz JANLHLCTHMBKCZ-UHFFFAOYSA-N 0 0 406.490 2.175 10 0 HEAERN O=C(c1ccc(Cl)cc1)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328605838 559186900 /nfs/dbraw/zinc/18/69/00/559186900.db2.gz PLRFHAMLLAGPCT-KRWDZBQOSA-N 0 0 416.909 2.335 10 0 HEAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@@H](C)c3cccs3)C2)c(=O)c1 ZINC000583621453 560776917 /nfs/dbraw/zinc/77/69/17/560776917.db2.gz MTWXMLUTXUMGFN-HOTGVXAUSA-N 0 0 404.536 2.355 10 0 HEAERN CCCc1nc(CN2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cs1 ZINC000583621787 560777028 /nfs/dbraw/zinc/77/70/28/560777028.db2.gz QTIJTKJSOBCAMZ-KRWDZBQOSA-N 0 0 417.579 2.451 10 0 HEAERN O=C(NCCc1ccsc1)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583621820 560777229 /nfs/dbraw/zinc/77/72/29/560777229.db2.gz WQFDSCOKMDLJHZ-MRXNPFEDSA-N 0 0 409.515 2.305 10 0 HEAERN Cc1nn(C)c(C)c1CN1CCN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC1 ZINC000020028544 568586459 /nfs/dbraw/zinc/58/64/59/568586459.db2.gz MKELRWBNHITZAD-UHFFFAOYSA-N 0 0 418.851 2.401 10 0 HEAERN CCn1ccc(C(=O)N2CCC[C@@H](c3nc(CCNC(=O)C4CC4)cs3)C2)n1 ZINC000096373222 568740671 /nfs/dbraw/zinc/74/06/71/568740671.db2.gz PXLZSAKGSDIYAQ-OAHLLOKOSA-N 0 0 401.536 2.448 10 0 HEAERN Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CCCC2=O)o1 ZINC000003006083 568837316 /nfs/dbraw/zinc/83/73/16/568837316.db2.gz HFPHMTMWKRITSG-UHFFFAOYSA-N 0 0 418.515 2.445 10 0 HEAERN O=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000015672206 568962590 /nfs/dbraw/zinc/96/25/90/568962590.db2.gz ATIRZVRTUQLKDS-AWEZNQCLSA-N 0 0 403.483 2.337 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C[C@@H]1C ZINC000006866966 569159629 /nfs/dbraw/zinc/15/96/29/569159629.db2.gz SCWATAFAEZHUML-ZDUSSCGKSA-N 0 0 419.478 2.382 10 0 HEAERN CCc1ccc(NC(=O)CN2C(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000007005911 569199282 /nfs/dbraw/zinc/19/92/82/569199282.db2.gz BTUACININAFBFH-RBUKOAKNSA-N 0 0 413.499 2.295 10 0 HEAERN O=C(c1cccc2c1CCC2)N1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328603915 569417221 /nfs/dbraw/zinc/41/72/21/569417221.db2.gz HKUYUEMJYYLOBK-GOSISDBHSA-N 0 0 408.502 2.046 10 0 HEAERN CCc1noc2ncc(C(=O)N3CCC[C@@H](n4ncc(N5CCC5)cc4=O)C3)cc12 ZINC000328608148 569419488 /nfs/dbraw/zinc/41/94/88/569419488.db2.gz YFTXSHWMJSSFRV-OAHLLOKOSA-N 0 0 408.462 2.029 10 0 HEAERN COc1ccc(Cl)cc1N1C(=O)[C@@H]2C[C@@H](NC(=O)c3cccnc3)CCN2C1=O ZINC000003841278 291208498 /nfs/dbraw/zinc/20/84/98/291208498.db2.gz BKLYZYRHWBUKRX-HOCLYGCPSA-N 0 0 414.849 2.473 10 0 HEAERN O=C(CSc1nn2cnnc2o1)Nc1ccc(I)cc1 ZINC000020478449 527075296 /nfs/dbraw/zinc/07/52/96/527075296.db2.gz QGWALOJIOJLFEW-UHFFFAOYSA-N 0 0 401.189 2.053 10 0 HEAERN O[C@@H](CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)CN1CCOCC1 ZINC000024097737 527662958 /nfs/dbraw/zinc/66/29/58/527662958.db2.gz DFXKOYROIJQPTC-GOSISDBHSA-N 0 0 415.494 2.254 10 0 HEAERN CN(Cc1ccsc1)C(=O)Cn1ncc(Br)c(Br)c1=O ZINC000023559172 558606151 /nfs/dbraw/zinc/60/61/51/558606151.db2.gz NVORWFQULMFJDR-UHFFFAOYSA-N 0 0 421.114 2.488 10 0 HEAERN BrC1=C[C@H]2[C@H]([C@@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000017111696 558822674 /nfs/dbraw/zinc/82/26/74/558822674.db2.gz OACWTABPPHVWEL-QSFUFRPTSA-N 0 0 406.070 2.331 10 0 HEAERN COCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459303 560770966 /nfs/dbraw/zinc/77/09/66/560770966.db2.gz NENIFKCGHJKVCR-UHFFFAOYSA-N 0 0 417.325 2.063 10 0 HEAERN COc1ccc(C[C@]2(CCC(=O)NCCCn3ccnc3)CCC(=O)N2)c(F)c1 ZINC000012099161 560889002 /nfs/dbraw/zinc/88/90/02/560889002.db2.gz FRAQYAOCTKFHJJ-NRFANRHFSA-N 0 0 402.470 2.209 10 0 HEAERN CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532061 568711274 /nfs/dbraw/zinc/71/12/74/568711274.db2.gz UZYSVECJSPQUDO-UHFFFAOYSA-N 0 0 407.536 2.421 10 0 HEAERN CCOc1ccccc1NC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCOCC2)c1C ZINC000096320055 568728536 /nfs/dbraw/zinc/72/85/36/568728536.db2.gz LQLBYZGDUPKTPA-UHFFFAOYSA-N 0 0 407.492 2.303 10 0 HEAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)CS1 ZINC000022061634 568764560 /nfs/dbraw/zinc/76/45/60/568764560.db2.gz SSEOQONVFXWSGU-KKVJTYSWSA-N 0 0 400.472 2.268 10 0 in-vitro HEAERN Cn1cc(CCN2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)c2cccnc21 ZINC000065164788 569189387 /nfs/dbraw/zinc/18/93/87/569189387.db2.gz CVEMFZLPUDBRAY-UHFFFAOYSA-N 0 0 420.485 2.401 10 0 HEAERN C[C@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000170600089 569242973 /nfs/dbraw/zinc/24/29/73/569242973.db2.gz XMBULUCKWNDZJU-JHJVBQTASA-N 0 0 412.537 2.410 10 0 HEAERN CC(=O)N1CCC[N@H+](CC[C@H]2CN(C(=O)c3cccs3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481093 291202863 /nfs/dbraw/zinc/20/28/63/291202863.db2.gz BSKSIGJEKNPIHI-ROUUACIJSA-N 0 0 421.563 2.245 10 0 biogenic HEAERN Cc1ccccc1NC(=O)CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn21 ZINC000009745082 132343239 /nfs/dbraw/zinc/34/32/39/132343239.db2.gz LWURQERHIJKNTE-UHFFFAOYSA-N 0 0 422.489 2.347 10 0 HEAERN O=C(Cn1cccc2c(=O)n(Cc3cccnc3)c(=O)nc1-2)c1ccc(Cl)cc1 ZINC000032641582 527384116 /nfs/dbraw/zinc/38/41/16/527384116.db2.gz SHLQQEDXOKTHHX-UHFFFAOYSA-N 0 0 406.829 2.489 10 0 HEAERN COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cc(C)nn4C)CC[C@@H]32)cc1 ZINC000012279058 558364887 /nfs/dbraw/zinc/36/48/87/558364887.db2.gz FQVPBJPFPZCIBQ-QUCCMNQESA-N 0 0 410.518 2.433 10 0 HEAERN O=C(C[C@H](O)Cc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1 ZINC000115758197 558842802 /nfs/dbraw/zinc/84/28/02/558842802.db2.gz GUBAVYYUZMCLIR-SECBINFHSA-N 0 0 408.302 2.050 10 0 HEAERN CCOc1cccc2c1OC[C@H](NS(=O)(=O)c1ccc3c(c1)CCC(=O)N3)C2 ZINC000065330271 558971152 /nfs/dbraw/zinc/97/11/52/558971152.db2.gz ZLTAASGOUFSIBD-OAHLLOKOSA-N 0 0 402.472 2.252 10 0 HEAERN Cc1ccccc1C(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1 ZINC000037575516 559254526 /nfs/dbraw/zinc/25/45/26/559254526.db2.gz UNQTVEZWHACJOU-UHFFFAOYSA-N 0 0 407.474 2.168 10 0 HEAERN Cc1ccccc1C(=O)[C@@H](O)[C@H]1O[C@@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C ZINC000040448567 568443253 /nfs/dbraw/zinc/44/32/53/568443253.db2.gz LUEQEPLOOLZFFL-CWJKEVGVSA-N 0 0 404.846 2.135 10 0 HEAERN Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@H](C)C(=O)N3Cc2ccccc2)cc1 ZINC000036027114 569079822 /nfs/dbraw/zinc/07/98/22/569079822.db2.gz FGFPFVVWFJKZIA-GOSISDBHSA-N 0 0 413.543 2.496 10 0 HEAERN CC(C)Cc1ncc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1 ZINC000328604874 569417814 /nfs/dbraw/zinc/41/78/14/569417814.db2.gz LRHAASSRSXRUJY-AEFFLSMTSA-N 0 0 417.579 2.306 10 0 HEAERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000328605591 569418126 /nfs/dbraw/zinc/41/81/26/569418126.db2.gz OCEMUGGINZZATE-ICSRJNTNSA-N 0 0 410.478 2.276 10 0 HEAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)n1 ZINC000328607747 569419008 /nfs/dbraw/zinc/41/90/08/569419008.db2.gz WXRHJBXZRVBTLS-CYBMUJFWSA-N 0 0 410.434 2.462 10 0 HEAERN O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCCN(Cc2ccc(Cl)cn2)C1 ZINC000328608145 569419334 /nfs/dbraw/zinc/41/93/34/569419334.db2.gz YFTFARZJECBTEA-KRWDZBQOSA-N 0 0 403.914 2.090 10 0 HEAERN COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)n(C)n2)c(F)c1 ZINC000034903768 571316675 /nfs/dbraw/zinc/31/66/75/571316675.db2.gz VTDNQSBWAJEKRM-UHFFFAOYSA-N 0 0 412.421 2.426 10 0 HEAERN CC(C)OC[C@H](O)CN1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691661 557372144 /nfs/dbraw/zinc/37/21/44/557372144.db2.gz BVFWSNSHBRMQNB-RTWAWAEBSA-N 0 0 408.514 2.165 10 0 HEAERN CCCCOC(=O)C[C@](O)(C(=O)OCCCC)[C@@H](C(C)=O)C(=O)OCCCC ZINC000036379081 557824737 /nfs/dbraw/zinc/82/47/37/557824737.db2.gz PESZCXUNMKAYME-FXAWDEMLSA-N 0 0 402.484 2.343 10 0 HEAERN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCCCC1 ZINC000033039602 558868598 /nfs/dbraw/zinc/86/85/98/558868598.db2.gz BUEWZCVRYLHDTG-IBGZPJMESA-N 0 0 407.536 2.277 10 0 HEAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N(C)Cc2ccccn2)c(C)c1C ZINC000012436283 568722590 /nfs/dbraw/zinc/72/25/90/568722590.db2.gz FIULATSSTWDTKA-HXUWFJFHSA-N 0 0 410.518 2.056 10 0 HEAERN COc1ccc(OC)c(NC(=O)CCNS(=O)(=O)c2cccc3nsnc32)c1 ZINC000003665297 568736225 /nfs/dbraw/zinc/73/62/25/568736225.db2.gz IDBMAFISEHGKRZ-UHFFFAOYSA-N 0 0 422.488 2.016 10 0 HEAERN CSCC[C@@H](C(=O)NCCc1ccccc1Br)N1C(=O)C=CC1=O ZINC000583652993 569009405 /nfs/dbraw/zinc/00/94/05/569009405.db2.gz QWCWASGQXRIUST-AWEZNQCLSA-N 0 0 411.321 2.155 10 0 HEAERN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1 ZINC000004936339 569255695 /nfs/dbraw/zinc/25/56/95/569255695.db2.gz WYFDUDAJQCRSPA-JRSKDTKFSA-N 0 0 423.535 2.129 10 0 HEAERN CCn1c(C)cc(C(=O)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)c1C ZINC000328603908 569417199 /nfs/dbraw/zinc/41/71/99/569417199.db2.gz HJJLHFPZCOUFAN-QGZVFWFLSA-N 0 0 413.522 2.340 10 0 HEAERN O=C(NC[C@H]1CCCO1)c1csc(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000034685175 571313619 /nfs/dbraw/zinc/31/36/19/571313619.db2.gz GKHQKBVZBXOEBE-GOSISDBHSA-N 0 0 400.548 2.370 10 0 HEAERN C[C@@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1cc(F)cc(F)c1 ZINC000046158798 571314287 /nfs/dbraw/zinc/31/42/87/571314287.db2.gz OAWZLKAOTWXQDA-AWEZNQCLSA-N 0 0 401.413 2.093 10 0 HEAERN CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)CC(C)(C)C)C1 ZINC000003841321 291204018 /nfs/dbraw/zinc/20/40/18/291204018.db2.gz SAXPQZLJQKHLGM-LSDHHAIUSA-N 0 0 409.552 2.382 10 0 HEAERN CC1CCN(c2nc3c(c(N4CCN(C)CC4)n2)CN(C(=O)c2ccco2)CC3)CC1 ZINC000034676674 132794273 /nfs/dbraw/zinc/79/42/73/132794273.db2.gz RDYOXSYGEQHVGV-UHFFFAOYSA-N 0 0 424.549 2.256 10 0 HEAERN O=C(CN1CCN(C(=O)Nc2ccccc2)CC1=O)NCc1ccccc1Cl ZINC000035537054 526764036 /nfs/dbraw/zinc/76/40/36/526764036.db2.gz OOTUPZHOLQVMTN-UHFFFAOYSA-N 0 0 400.866 2.333 10 0 HEAERN Cn1c2ccc(S(=O)(=O)CC(=O)Nc3cccc4c3CCCC4)cc2n(C)c1=O ZINC000045970004 527103520 /nfs/dbraw/zinc/10/35/20/527103520.db2.gz XKUOHAATHHSEPK-UHFFFAOYSA-N 0 0 413.499 2.168 10 0 HEAERN CCOC(=O)C1=C(C)NC(=O)[C@]12c1cc(Br)ccc1-c1oc(N)nc12 ZINC000020609358 558389204 /nfs/dbraw/zinc/38/92/04/558389204.db2.gz LYFRWXHOQSFXIX-QGZVFWFLSA-N 0 0 404.220 2.253 10 0 HEAERN CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(N1CCN(C)CC1)C(F)(F)F ZINC000020609047 558389247 /nfs/dbraw/zinc/38/92/47/558389247.db2.gz PDVHCYULEFLPPO-MRXNPFEDSA-N 0 0 407.820 2.139 10 0 HEAERN O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[n-]c1=O)NCCc1ccccc1 ZINC000034768506 558783776 /nfs/dbraw/zinc/78/37/76/558783776.db2.gz OPTUOCMDYYTQEV-UHFFFAOYSA-N 0 0 406.442 2.188 10 0 HEAERN O=C(NCCCn1cccn1)[C@H]1CCCN(c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000065312386 558913765 /nfs/dbraw/zinc/91/37/65/558913765.db2.gz MGMVMCMEEMYFSY-AWEZNQCLSA-N 0 0 421.427 2.368 10 0 HEAERN CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(I)nc1-2 ZINC000087493629 559061983 /nfs/dbraw/zinc/06/19/83/559061983.db2.gz KEPKCUZNLDWPLS-UHFFFAOYSA-N 0 0 412.231 2.492 10 0 HEAERN Cc1ccc(C(=O)Nc2nccnc2C(=O)NC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000037575447 559254538 /nfs/dbraw/zinc/25/45/38/559254538.db2.gz SVJQQGAANKHBEY-UHFFFAOYSA-N 0 0 407.474 2.168 10 0 HEAERN Cc1cc2c(ncnc2NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000583622943 560777576 /nfs/dbraw/zinc/77/75/76/560777576.db2.gz IVRKQMWWTHNCOV-CQSZACIVSA-N 0 0 412.519 2.343 10 0 HEAERN COc1ccc(C[C@@]2(CCC(=O)NCCCn3ccnc3)CCC(=O)N2)c(F)c1 ZINC000012099160 560889028 /nfs/dbraw/zinc/88/90/28/560889028.db2.gz FRAQYAOCTKFHJJ-OAQYLSRUSA-N 0 0 402.470 2.209 10 0 HEAERN O=C(Cn1c(=O)ccn(Cc2ccc(Cl)cc2)c1=O)N1CCc2ccccc2C1 ZINC000033331010 568416638 /nfs/dbraw/zinc/41/66/38/568416638.db2.gz BZFNICJJVCGRNC-UHFFFAOYSA-N 0 0 409.873 2.297 10 0 HEAERN Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCC3)c1)NC(=O)CCC2=O ZINC000033123067 569059163 /nfs/dbraw/zinc/05/91/63/569059163.db2.gz PDDJMHNQBHAELY-UHFFFAOYSA-N 0 0 402.476 2.324 10 0 HEAERN COc1ccc(C(=O)N2C[C@@H](c3ccc(OC)cc3)[C@H](C(=O)N3CCOCC3)C2)cc1 ZINC000036041788 569082297 /nfs/dbraw/zinc/08/22/97/569082297.db2.gz JPIXCICXWHHFTK-FCHUYYIVSA-N 0 0 424.497 2.418 10 0 HEAERN O[C@H](COCc1ccco1)CN(CCN1CCOCC1)Cc1ccc(F)cc1F ZINC000036104010 569092322 /nfs/dbraw/zinc/09/23/22/569092322.db2.gz IEJTYLVMQTUDLU-IBGZPJMESA-N 0 0 410.461 2.270 10 0 HEAERN O[C@@H](COCc1ccco1)CN(CCN1CCOCC1)Cc1ccc(F)cc1F ZINC000036104009 569092336 /nfs/dbraw/zinc/09/23/36/569092336.db2.gz IEJTYLVMQTUDLU-LJQANCHMSA-N 0 0 410.461 2.270 10 0 HEAERN COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2N)c1 ZINC000006999552 569196850 /nfs/dbraw/zinc/19/68/50/569196850.db2.gz DXUYSOPSYBWLSB-UHFFFAOYSA-N 0 0 408.462 2.054 10 0 HEAERN CC(=O)NCC(=O)N1CCC[C@]2(C1)Nc1ccccc1NC2=NCc1ccccc1 ZINC000065259906 569210946 /nfs/dbraw/zinc/21/09/46/569210946.db2.gz QZNAFAUKKYAKCV-HSZRJFAPSA-N 0 0 405.502 2.429 10 0 HEAERN COc1ccc(CCNC(=O)Cn2ncn3c(cc4cc(F)ccc43)c2=O)cc1OC ZINC000009971856 569394854 /nfs/dbraw/zinc/39/48/54/569394854.db2.gz SFTOZIZZEMEDCP-UHFFFAOYSA-N 0 0 424.432 2.164 10 0 HEAERN O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21)NCc1ccco1 ZINC000007952669 569410430 /nfs/dbraw/zinc/41/04/30/569410430.db2.gz CRZHNUNKPBZRQG-UHFFFAOYSA-N 0 0 402.410 2.025 10 0 HEAERN Cc1ccc(Cn2c3n[nH]c(=O)n3c3cc(C(=O)NCC(C)C)ccc3c2=O)cc1 ZINC000013363171 569411972 /nfs/dbraw/zinc/41/19/72/569411972.db2.gz VXHTWHGYTGZTME-UHFFFAOYSA-N 0 0 405.458 2.080 10 0 HEAERN COC(=O)c1sccc1CN1CCC[C@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328606994 569418681 /nfs/dbraw/zinc/41/86/81/569418681.db2.gz UMFNJUDSYRAVQF-AWEZNQCLSA-N 0 0 418.519 2.110 10 0 HEAERN O=C(c1ccc(Br)cn1)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328607129 569418917 /nfs/dbraw/zinc/41/89/17/569418917.db2.gz UQECOHBJDSOGOW-AWEZNQCLSA-N 0 0 418.295 2.088 10 0 HEAERN CC(=O)N1CC[C@H](C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)C1 ZINC000328607327 569418933 /nfs/dbraw/zinc/41/89/33/569418933.db2.gz VOLRGKYNXUNCLT-YCRNBWNJSA-N 0 0 408.502 2.409 10 0 HEAERN O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCCN(Cc2ccc(Cl)cn2)C1 ZINC000328608146 569419230 /nfs/dbraw/zinc/41/92/30/569419230.db2.gz YFTFARZJECBTEA-QGZVFWFLSA-N 0 0 403.914 2.090 10 0 HEAERN CCS(=O)(=O)NC1CCN(C(=O)[C@H]2C[C@@]23CC(C)(C)Oc2ccccc23)CC1 ZINC000328608611 569419619 /nfs/dbraw/zinc/41/96/19/569419619.db2.gz ZYRHWVXPJQOCBF-UTKZUKDTSA-N 0 0 406.548 2.436 10 0 HEAERN CC(=O)N1CC[NH+](CC[C@H]2CN(C(=O)Nc3ccccc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481447 291202870 /nfs/dbraw/zinc/20/28/70/291202870.db2.gz ZKPDVDZVXUKZBK-OALUTQOASA-N 0 0 416.522 2.186 10 0 HEAERN CC1=C[C@@H]2/C=C(\C)CC[C@H](O)C(=O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@@H]1C ZINC000252679265 291203720 /nfs/dbraw/zinc/20/37/20/291203720.db2.gz KBJKWXDTUOJWAI-RFYZDLHOSA-N 0 0 417.546 2.336 10 0 HEAERN Cc1cc(=O)nc2c3ccccc3n(CC(=O)N3CCN(c4ccccc4)CC3)n21 ZINC000006780287 132315832 /nfs/dbraw/zinc/31/58/32/132315832.db2.gz QAEWMOWLWIVOHT-UHFFFAOYSA-N 0 0 401.470 2.306 10 0 HEAERN Cc1ccc(C)c(N2CCN(C(=O)c3noc4ncnc(N5CCOCC5)c43)CC2)c1 ZINC000009687940 132342612 /nfs/dbraw/zinc/34/26/12/132342612.db2.gz PNONCPSNENIIPD-UHFFFAOYSA-N 0 0 422.489 2.034 10 0 HEAERN O[C@H](CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)CN1CCOCC1 ZINC000024097738 526292937 /nfs/dbraw/zinc/29/29/37/526292937.db2.gz DFXKOYROIJQPTC-SFHVURJKSA-N 0 0 415.494 2.254 10 0 HEAERN CCCCCCC(=O)N[C@@H](NC(=S)Nn1cnnc1)C(Cl)(Cl)Cl ZINC000006309944 557698863 /nfs/dbraw/zinc/69/88/63/557698863.db2.gz BMIUPFANBNAMHG-JTQLQIEISA-N 0 0 401.751 2.479 10 0 HEAERN Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2cc(F)ccc2F)C1 ZINC000014993742 558695451 /nfs/dbraw/zinc/69/54/51/558695451.db2.gz RAOGRTJXSCCWCJ-AEFFLSMTSA-N 0 0 422.501 2.292 10 0 HEAERN COc1cc(/C=c2\sc3nc(Cc4ccccc4)nn3c2=O)cc(OC)c1OC ZINC000048513229 558845503 /nfs/dbraw/zinc/84/55/03/558845503.db2.gz RDONVGTWSJKDGW-BOPFTXTBSA-N 0 0 409.467 2.315 10 0 HEAERN CCNC(=O)N1CCC[C@H](c2cccc(C(=O)NCCCN3CCCC3=O)c2)C1 ZINC000033264084 558983157 /nfs/dbraw/zinc/98/31/57/558983157.db2.gz LKZUJFMEAKRCKO-IBGZPJMESA-N 0 0 400.523 2.338 10 0 HEAERN C/C=C(/C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2CC=C(C)[C@H]2[C@@H]2OC(=O)[C@@](C)(OC(C)=O)[C@@H]21 ZINC000004098130 560195299 /nfs/dbraw/zinc/19/52/99/560195299.db2.gz LCVDISRHEKGNOL-TVCRMXSMSA-N 0 0 406.475 2.465 10 0 in-vitro HEAERN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000005670075 560202622 /nfs/dbraw/zinc/20/26/22/560202622.db2.gz YVCVYCSAAZQOJI-GBRSUSRYSA-N 0 0 400.383 2.106 10 0 in-vitro HEAERN COCCN(C)c1cnn([C@H]2CCCN(C(=O)[C@H](C)c3cccs3)C2)c(=O)c1 ZINC000583621452 560776941 /nfs/dbraw/zinc/77/69/41/560776941.db2.gz MTWXMLUTXUMGFN-CVEARBPZSA-N 0 0 404.536 2.355 10 0 HEAERN COc1ccc(C(=O)N2CCC[C@H](n3cc(C(=O)NCC(C)C)nn3)C2)c(OC)c1 ZINC000012123507 560889454 /nfs/dbraw/zinc/88/94/54/560889454.db2.gz MHKYDKHHCILAHC-HNNXBMFYSA-N 0 0 415.494 2.158 10 0 HEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NC1CC1 ZINC000006803086 568459784 /nfs/dbraw/zinc/45/97/84/568459784.db2.gz GIZAYTXZKBICSJ-UHFFFAOYSA-N 0 0 405.433 2.443 10 0 HEAERN COc1ccc(C2=NN(C(C)=O)[C@H](Cn3nnc4ccccc43)O2)c(OC)c1OC ZINC000021093085 568664492 /nfs/dbraw/zinc/66/44/92/568664492.db2.gz DORPFWUJBBXZCQ-KRWDZBQOSA-N 0 0 411.418 2.024 10 0 HEAERN CC(C)C[C@@]1(C(=O)[O-])C[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccnc2)[N@@H+]1C ZINC000253378501 569058197 /nfs/dbraw/zinc/05/81/97/569058197.db2.gz JOQJDNPUFSMRCK-SHUHUVMISA-N 0 0 403.523 2.364 10 0 HEAERN Cc1ccc(N2CCN(C(=O)CN3CCc4ccccc4[C@H]3C(=O)N(C)C)CC2)cc1 ZINC000064611332 569071447 /nfs/dbraw/zinc/07/14/47/569071447.db2.gz KHKMUKTYQSNZAA-DEOSSOPVSA-N 0 0 420.557 2.331 10 0 HEAERN COc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036060764 569085326 /nfs/dbraw/zinc/08/53/26/569085326.db2.gz QABRLFMHXCDIPP-ZWKOTPCHSA-N 0 0 403.548 2.379 10 0 HEAERN O=C(NCc1cc(F)ccc1F)C1CCN(c2cnc(N3CCOCC3)nc2)CC1 ZINC000065166560 569188805 /nfs/dbraw/zinc/18/88/05/569188805.db2.gz LMJSJMDVUXZVSM-UHFFFAOYSA-N 0 0 417.460 2.124 10 0 HEAERN CC(C)Cn1c2cnccc2nc(N2CCN(C(=O)Cc3cccs3)CC2)c1=O ZINC000065292793 569218390 /nfs/dbraw/zinc/21/83/90/569218390.db2.gz TUWMCANTDWNICK-UHFFFAOYSA-N 0 0 411.531 2.400 10 0 HEAERN Cc1ccc(Cn2c3n[nH]c(=O)n3c3cc(C(=O)NC4CCCC4)ccc3c2=O)cc1 ZINC000013363161 569412006 /nfs/dbraw/zinc/41/20/06/569412006.db2.gz ZVSAKDHULQSCQE-UHFFFAOYSA-N 0 0 417.469 2.367 10 0 HEAERN CC(C)c1ncc(C(=O)N2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328602190 569416547 /nfs/dbraw/zinc/41/65/47/569416547.db2.gz ASQXZTYVCSXXNC-HNNXBMFYSA-N 0 0 417.535 2.137 10 0 HEAERN CC(C)c1noc([C@@H](C)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328603578 569417040 /nfs/dbraw/zinc/41/70/40/569417040.db2.gz GRLWLAMOSUKYFN-CABCVRRESA-N 0 0 402.499 2.329 10 0 HEAERN CC(C)Cc1ncc(CN2CCC[C@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)s1 ZINC000328604875 569417836 /nfs/dbraw/zinc/41/78/36/569417836.db2.gz LRHAASSRSXRUJY-WMZOPIPTSA-N 0 0 417.579 2.306 10 0 HEAERN CCN1CCN(C(=O)c2ccc(CN3C(=O)COc4ccc(C(C)=O)cc43)o2)CC1 ZINC000006687666 132312975 /nfs/dbraw/zinc/31/29/75/132312975.db2.gz IHXINCPZMSWJAP-UHFFFAOYSA-N 0 0 411.458 2.186 10 0 HEAERN CCCSCCCNC(=O)[C@H]1CCCN(c2nc3cccnc3n(C)c2=O)C1 ZINC000033259621 132781278 /nfs/dbraw/zinc/78/12/78/132781278.db2.gz UDHWHKPPMZHEQB-HNNXBMFYSA-N 0 0 403.552 2.194 10 0 HEAERN CC1=C(C(=O)OC(C)C)[C@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569103 520816865 /nfs/dbraw/zinc/81/68/65/520816865.db2.gz RCKBVQRTWXRKQP-OAQYLSRUSA-N 0 0 400.431 2.254 10 0 HEAERN O=S(=O)(N[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O)c1ccc(F)cc1 ZINC000072321858 527239183 /nfs/dbraw/zinc/23/91/83/527239183.db2.gz DJJNLHKDXPSSBI-QBPKDAKJSA-N 0 0 419.396 2.401 10 0 biogenic HEAERN CO[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)OCOC(=O)OC(C)C ZINC000065747867 569393443 /nfs/dbraw/zinc/39/34/43/569393443.db2.gz PPZMGSJRJBOSTD-GFRLJBLXSA-N 0 0 417.359 2.146 10 0 in-vitro HEAERN O=C(c1cccc2[nH]ccc21)N1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328605446 569417984 /nfs/dbraw/zinc/41/79/84/569417984.db2.gz NSBWQYLQVVKREN-INIZCTEOSA-N 0 0 407.474 2.039 10 0 HEAERN CC(=O)N1CC[C@@H](C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)C1 ZINC000328607326 569418964 /nfs/dbraw/zinc/41/89/64/569418964.db2.gz VOLRGKYNXUNCLT-DNVFCKCGSA-N 0 0 408.502 2.409 10 0 HEAERN O=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21 ZINC000008300853 291212810 /nfs/dbraw/zinc/21/28/10/291212810.db2.gz QYVGREZYIKBPMT-ZUWCUPBKSA-N 0 0 424.935 2.429 10 0 HEAERN O=C(c1cnccn1)N1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1 ZINC000004236045 291213518 /nfs/dbraw/zinc/21/35/18/291213518.db2.gz QTFDCUMJKZQYOZ-SFHVURJKSA-N 0 0 419.466 2.124 10 0 biogenic HEAERN CCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609235 132470287 /nfs/dbraw/zinc/47/02/87/132470287.db2.gz BIZKDYWPMLGKJY-JOCHJYFZSA-N 0 0 414.458 2.280 10 0 HEAERN CCOC(=O)c1nnn2c1S[C@H]1C(C(=O)OCC)=NNN1c1cc(C)ccc1-2 ZINC000001409681 521605758 /nfs/dbraw/zinc/60/57/58/521605758.db2.gz ZABGJBXWZNJCRF-HIFRSBDPSA-N 0 0 402.436 2.303 10 0 HEAERN CN(C)c1cccc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1 ZINC000019761989 522256948 /nfs/dbraw/zinc/25/69/48/522256948.db2.gz QKTOOFSBMUYDCM-GOSISDBHSA-N 0 0 410.522 2.321 10 0 HEAERN COc1ccc(CC(=O)N2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc1OC ZINC000020556551 523890689 /nfs/dbraw/zinc/89/06/89/523890689.db2.gz VYQDNGUGXFRTKK-UHFFFAOYSA-N 0 0 421.497 2.493 10 0 HEAERN Cc1ccccc1-n1nc(C(=O)NCCN2CCOCC2)nc1CCc1ccccc1 ZINC000034911859 557476625 /nfs/dbraw/zinc/47/66/25/557476625.db2.gz RCWLIJHYDXNWBE-UHFFFAOYSA-N 0 0 419.529 2.423 10 0 HEAERN COC(=O)CCC=C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O ZINC000005700822 557669181 /nfs/dbraw/zinc/66/91/81/557669181.db2.gz BYNHBQROLKAEDQ-GWXRFCNYSA-N 0 0 402.487 2.395 10 0 in-man HEAERN CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@]([NH3+])(CO)C(=O)[O-] ZINC000013515786 558536390 /nfs/dbraw/zinc/53/63/90/558536390.db2.gz ZZIKIHCNFWXKDY-PJMUWQDTSA-N 0 0 401.544 2.309 10 0 in-vitro HEAERN Cn1c(=O)c(N2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)nc2ccncc21 ZINC000065292688 558841756 /nfs/dbraw/zinc/84/17/56/558841756.db2.gz ZKHRZBCLGYMWBC-UHFFFAOYSA-N 0 0 415.856 2.012 10 0 HEAERN CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C ZINC000004416999 560198354 /nfs/dbraw/zinc/19/83/54/560198354.db2.gz MULICLCRGFYQJF-LLTWYMBTSA-N 0 0 406.519 2.432 10 0 in-vitro HEAERN COC1(c2nc(-c3cnccn3)no2)CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000583615913 560776253 /nfs/dbraw/zinc/77/62/53/560776253.db2.gz NKLSDCTYGBBFNG-UHFFFAOYSA-N 0 0 412.425 2.242 10 0 HEAERN C[C@@H](NC(=O)N1CCC[C@@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 ZINC000583615906 560776296 /nfs/dbraw/zinc/77/62/96/560776296.db2.gz MXEIAHVCRUBVSY-CHWSQXEVSA-N 0 0 417.514 2.442 10 0 HEAERN O=C(NCCc1ccsc1)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583621819 560777222 /nfs/dbraw/zinc/77/72/22/560777222.db2.gz WQFDSCOKMDLJHZ-INIZCTEOSA-N 0 0 409.515 2.305 10 0 HEAERN O=C(NCC1CC1)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1 ZINC000096339774 568676664 /nfs/dbraw/zinc/67/66/64/568676664.db2.gz FVTDHKVFCDBOGT-UHFFFAOYSA-N 0 0 409.461 2.337 10 0 HEAERN C[C@@H]1CCC[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12 ZINC000261508780 568820734 /nfs/dbraw/zinc/82/07/34/568820734.db2.gz WWIHZBBDOMGEMN-RISCZKNCSA-N 0 0 417.412 2.159 10 0 HEAERN C[C@H](SCc1nc2sccc2c(=O)[nH]1)C(=O)Nc1nc(CC(N)=O)cs1 ZINC000669371889 569039243 /nfs/dbraw/zinc/03/92/43/569039243.db2.gz DOILPTHIBUCOJM-ZETCQYMHSA-N 0 0 409.518 2.142 10 0 HEAERN Cc1scc2nc(C(=O)NCc3ccc4c(c3)OCO4)nc(N3CCOCC3)c12 ZINC000065283321 569216443 /nfs/dbraw/zinc/21/64/43/569216443.db2.gz WOSOKILDDVOYRU-UHFFFAOYSA-N 0 0 412.471 2.495 10 0 HEAERN CCCCNC(=O)c1[nH]nc2c1CN(C(=O)Cc1cc(OC)ccc1OC)CC2 ZINC000034797104 571313765 /nfs/dbraw/zinc/31/37/65/571313765.db2.gz CPIVOLJQLICAAV-UHFFFAOYSA-N 0 0 400.479 2.084 10 0 HEAERN O=C(N[C@H]1C[C@H]2C(=O)Nc3ccc(Br)cc3C(=O)N2C1)c1ccccc1 ZINC000008299672 291212350 /nfs/dbraw/zinc/21/23/50/291212350.db2.gz AQRWUDTXNFSAEQ-BBRMVZONSA-N 0 0 414.259 2.414 10 0 HEAERN CCNc1ncc(-c2cc(C(=O)N[C@H]3CCN(C)C3=O)c3ccc(F)cc3n2)cn1 ZINC000019798857 520362000 /nfs/dbraw/zinc/36/20/00/520362000.db2.gz JWFLRUMNYWDJMO-INIZCTEOSA-N 0 0 408.437 2.223 10 0 HEAERN COc1cc(Cn2cccc3c(=O)n(Cc4cccnc4)c(=O)nc2-3)cc(OC)c1 ZINC000032641585 522561248 /nfs/dbraw/zinc/56/12/48/522561248.db2.gz VLYYTRBNQGEZKD-UHFFFAOYSA-N 0 0 404.426 2.019 10 0 HEAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000032909172 525664123 /nfs/dbraw/zinc/66/41/23/525664123.db2.gz LZLGEOCUIIXIJQ-UHFFFAOYSA-N 0 0 415.453 2.489 10 0 HEAERN CN(C)C(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1c(F)c(F)c(F)c(F)c1F ZINC000048524022 568442927 /nfs/dbraw/zinc/44/29/27/568442927.db2.gz NCJJJNUJAXIFJW-HOTGVXAUSA-N 0 0 402.319 2.302 10 0 HEAERN COc1cccc2c1cc1c(=O)n(CC(=O)NCCc3ccccc3OC)nc(C)n12 ZINC000006749805 568458397 /nfs/dbraw/zinc/45/83/97/568458397.db2.gz YOYWADGBJGQWBL-UHFFFAOYSA-N 0 0 420.469 2.334 10 0 HEAERN CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(N)=O ZINC000096585165 568762692 /nfs/dbraw/zinc/76/26/92/568762692.db2.gz NDIYJLYVMVPYDO-SXGWCWSVSA-N 0 0 413.405 2.181 10 0 HEAERN COc1ccc2c(c1)CCC[C@@]21NC(=O)N(Cc2cc(=O)n3cc(C)ccc3n2)C1=O ZINC000003452678 568905921 /nfs/dbraw/zinc/90/59/21/568905921.db2.gz YHLONNVPHYGRHN-HSZRJFAPSA-N 0 0 418.453 2.295 10 0 HEAERN O=C(NCCc1cccs1)c1ccc(CN2CC(=O)N3CCCC[C@@H]3C2=O)cc1 ZINC000006877546 569048363 /nfs/dbraw/zinc/04/83/63/569048363.db2.gz GATYZSXMSDWEAV-LJQANCHMSA-N 0 0 411.527 2.444 10 0 HEAERN O=C(NCCc1cccs1)c1ccc(CN2CC(=O)N3CCCC[C@H]3C2=O)cc1 ZINC000006877547 569048365 /nfs/dbraw/zinc/04/83/65/569048365.db2.gz GATYZSXMSDWEAV-IBGZPJMESA-N 0 0 411.527 2.444 10 0 HEAERN Cc1ccc(N2CCN(C(=O)CN3CCc4ccccc4[C@@H]3C(=O)N(C)C)CC2)cc1 ZINC000064611330 569071431 /nfs/dbraw/zinc/07/14/31/569071431.db2.gz KHKMUKTYQSNZAA-XMMPIXPASA-N 0 0 420.557 2.331 10 0 HEAERN COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COCC(C)C ZINC000036204710 569109536 /nfs/dbraw/zinc/10/95/36/569109536.db2.gz NBLMJVNUNNFPPI-INIZCTEOSA-N 0 0 411.568 2.473 10 0 HEAERN CCc1ccc(NC(=O)CN2C(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000007005909 569199279 /nfs/dbraw/zinc/19/92/79/569199279.db2.gz BTUACININAFBFH-OALUTQOASA-N 0 0 413.499 2.295 10 0 HEAERN COc1ccccc1Nc1nc(C(=O)N(C)CC(=O)NC[C@H]2CCCO2)cs1 ZINC000037435709 569299226 /nfs/dbraw/zinc/29/92/26/569299226.db2.gz MTXRADNKMMQAPW-CYBMUJFWSA-N 0 0 404.492 2.263 10 0 HEAERN COC(=O)CCC=C=CC[C@@H]1[C@@H](/C=C/[C@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O ZINC000077292561 569391284 /nfs/dbraw/zinc/39/12/84/569391284.db2.gz BYNHBQROLKAEDQ-FCQSVQRSSA-N 0 0 402.487 2.395 10 0 in-vitro HEAERN CC(C)c1noc([C@H](C)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328603581 569417052 /nfs/dbraw/zinc/41/70/52/569417052.db2.gz GRLWLAMOSUKYFN-LSDHHAIUSA-N 0 0 402.499 2.329 10 0 HEAERN Cc1cc(F)ccc1C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328605959 569418295 /nfs/dbraw/zinc/41/82/95/569418295.db2.gz PWEJIBFMZIUOBW-KRWDZBQOSA-N 0 0 414.481 2.129 10 0 HEAERN CN(CC(=O)NCc1ccccc1Br)c1nnc(N2CCCC2=O)s1 ZINC000009747507 571284078 /nfs/dbraw/zinc/28/40/78/571284078.db2.gz VOKLIGRMOGZHOQ-UHFFFAOYSA-N 0 0 424.324 2.180 10 0 HEAERN CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](N(Cc2ccccn2)Cc2ccccn2)[C@@H]1O ZINC000077263697 291203246 /nfs/dbraw/zinc/20/32/46/291203246.db2.gz AMWPEDJIXGXTKY-SJBKTWHCSA-N 0 0 412.534 2.160 10 0 biogenic HEAERN C[NH2+]CC(=O)N[C@H]1CCN2C(=O)c3cc(-c4cccc(C)c4C)ccc3NC(=O)[C@@H]2C1 ZINC000008300239 291205687 /nfs/dbraw/zinc/20/56/87/291205687.db2.gz CWCLCLOSYQHRGB-UWJYYQICSA-N 0 0 420.513 2.231 10 0 HEAERN Cc1cc(C)cc(NC2=N[C@@H]3[C@H](S2)[C@@H](C(=O)N2CCCCC2)C[C@@H](O)[C@@H]3O)c1 ZINC000008254764 291210407 /nfs/dbraw/zinc/21/04/07/291210407.db2.gz ROSFAPYCYSAHSJ-XCDZQEORSA-N 0 0 403.548 2.310 10 0 HEAERN O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CC3)CO[C@H]12 ZINC000004222869 291212596 /nfs/dbraw/zinc/21/25/96/291212596.db2.gz LYOIQGPUVVOMGI-GBJTYRQASA-N 0 0 400.353 2.315 10 0 biogenic HEAERN Cc1ccc(CN2CCN(Cc3cnc(N4CCOCC4)s3)C[C@H]2CCO)cc1 ZINC000036385657 524457656 /nfs/dbraw/zinc/45/76/56/524457656.db2.gz JFTQDJZGLSNDMT-HXUWFJFHSA-N 0 0 416.591 2.357 10 0 HEAERN O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000032901057 527062112 /nfs/dbraw/zinc/06/21/12/527062112.db2.gz RAERNTIBPBQJIR-ZBFHGGJFSA-N 0 0 402.472 2.167 10 0 HEAERN O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000032901059 527062297 /nfs/dbraw/zinc/06/22/97/527062297.db2.gz RAERNTIBPBQJIR-HOCLYGCPSA-N 0 0 402.472 2.167 10 0 HEAERN Cc1cccc(NC(=O)c2coc(CN3CCN(C[C@H](O)COC(C)C)CC3)n2)c1 ZINC000034677316 557364885 /nfs/dbraw/zinc/36/48/85/557364885.db2.gz IMTCQOQDDKNPMM-IBGZPJMESA-N 0 0 416.522 2.139 10 0 HEAERN CCCCOC(=O)C[C@@](O)(C(=O)OCCCC)[C@@H](C(C)=O)C(=O)OCCCC ZINC000036379082 557824955 /nfs/dbraw/zinc/82/49/55/557824955.db2.gz PESZCXUNMKAYME-PXNSSMCTSA-N 0 0 402.484 2.343 10 0 HEAERN O=C(NCc1cccnc1)[C@@H]1[C@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@@H]1O3 ZINC000097964576 559125350 /nfs/dbraw/zinc/12/53/50/559125350.db2.gz HFYNTRGZLVFMRD-OZIGNCPNSA-N 0 0 409.873 2.333 10 0 HEAERN COCCN1C(=O)C[C@@H](CNC(=O)c2cc(Cl)ccn2)[C@@H]1c1cnn(C(C)C)c1 ZINC000583615142 560776002 /nfs/dbraw/zinc/77/60/02/560776002.db2.gz LFPIDSUWLBHBJD-IFXJQAMLSA-N 0 0 419.913 2.478 10 0 HEAERN CCc1oc(C(=O)N2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1C ZINC000583621915 560777233 /nfs/dbraw/zinc/77/72/33/560777233.db2.gz REVIDVJNPRJTMV-INIZCTEOSA-N 0 0 414.506 2.146 10 0 HEAERN C[C@H](C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 ZINC000583621951 560777349 /nfs/dbraw/zinc/77/73/49/560777349.db2.gz YJGBCTQTAAUDNY-HKUYNNGSSA-N 0 0 410.518 2.172 10 0 HEAERN COc1ccc2c(c1)CCC[C@]21NC(=O)N(Cc2cc(=O)n3cc(C)ccc3n2)C1=O ZINC000003452680 568905997 /nfs/dbraw/zinc/90/59/97/568905997.db2.gz YHLONNVPHYGRHN-QHCPKHFHSA-N 0 0 418.453 2.295 10 0 HEAERN Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2cccc(C)c2)CC1 ZINC000004102086 568942970 /nfs/dbraw/zinc/94/29/70/568942970.db2.gz KPSJDJSJINTOPR-UHFFFAOYSA-N 0 0 418.563 2.105 10 0 HEAERN COC[C@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C ZINC000036207421 569109564 /nfs/dbraw/zinc/10/95/64/569109564.db2.gz TZKARFSORKHPEO-CYBMUJFWSA-N 0 0 411.524 2.076 10 0 HEAERN O=C(c1nc(C2CC2)n2ccccc12)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328607537 569419166 /nfs/dbraw/zinc/41/91/66/569419166.db2.gz WGWJUZZMQOLYMY-KRWDZBQOSA-N 0 0 418.501 2.456 10 0 HEAERN Nc1nc(CCNC(=O)c2ccc3c(c2)[nH]c(=O)n3[C@H]2CC[C@H](O)CC2)cs1 ZINC000426503276 571310877 /nfs/dbraw/zinc/31/08/77/571310877.db2.gz LOKRKOKNLMGQHN-OKILXGFUSA-N 0 0 401.492 2.229 10 0 HEAERN COc1ccccc1NC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1 ZINC000015673193 291209696 /nfs/dbraw/zinc/20/96/96/291209696.db2.gz ICHFIVHAWNCVTC-FTRWYGJKSA-N 0 0 416.522 2.298 10 0 biogenic HEAERN O=C(N[C@H]1CCN2C(=O)N(c3cccc4nsnc43)C(=O)[C@@H]2C1)c1cccs1 ZINC000003840288 291212157 /nfs/dbraw/zinc/21/21/57/291212157.db2.gz IGHYXMJINWDKMA-GWCFXTLKSA-N 0 0 413.484 2.482 10 0 HEAERN Cc1sc2ncn3c(nc(=O)n3CC(=O)N3CCOc4ccc(C)cc43)c2c1C ZINC000033289365 132784621 /nfs/dbraw/zinc/78/46/21/132784621.db2.gz UOGADVUGXJVUOQ-UHFFFAOYSA-N 0 0 409.471 2.457 10 0 HEAERN COc1ccc(NC(=O)N2CCN(C3=CC4=N[C@H](C)CN4C=N3)CC2)cc1Cl ZINC000065265493 558736523 /nfs/dbraw/zinc/73/65/23/558736523.db2.gz KLNPXVYWGHOBQG-CYBMUJFWSA-N 0 0 402.886 2.484 10 0 HEAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@@H]32)C1 ZINC000077319315 559001186 /nfs/dbraw/zinc/00/11/86/559001186.db2.gz BKVRCCPOLGHPGO-LLTWYMBTSA-N 0 0 406.519 2.432 10 0 in-vitro HEAERN COc1ccc(-c2nc3c([nH]c(=O)n3-c3ccc(Cl)cc3)c(C(N)=O)n2)cc1O ZINC000005151581 559253938 /nfs/dbraw/zinc/25/39/38/559253938.db2.gz HWQLXIGRKHIOLU-UHFFFAOYSA-N 0 0 411.805 2.242 10 0 HEAERN O=C(C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1[nH]nc2c1CCC2 ZINC000011936392 559268835 /nfs/dbraw/zinc/26/88/35/559268835.db2.gz CZCICWOXXRRKCI-QFIPXVFZSA-N 0 0 417.513 2.059 10 0 HEAERN O=C(NCCc1cccs1)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2 ZINC000583622087 560777476 /nfs/dbraw/zinc/77/74/76/560777476.db2.gz KLPSSAQIKRNJCC-HNNXBMFYSA-N 0 0 409.515 2.305 10 0 HEAERN Cc1ccccc1C(=O)[C@H](O)[C@H]1O[C@@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C ZINC000040448566 568443303 /nfs/dbraw/zinc/44/33/03/568443303.db2.gz LUEQEPLOOLZFFL-OYNPSCLESA-N 0 0 404.846 2.135 10 0 HEAERN CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCC(C)CC1 ZINC000004936295 568950154 /nfs/dbraw/zinc/95/01/54/568950154.db2.gz DZUSPDOZNZAUQP-MRXNPFEDSA-N 0 0 423.535 2.083 10 0 HEAERN O=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2c[nH]cn2)s1 ZINC000064941722 569127062 /nfs/dbraw/zinc/12/70/62/569127062.db2.gz HIFMSEMHVZBMTG-LBPRGKRZSA-N 0 0 422.467 2.178 10 0 HEAERN CCc1ccc(NC(=O)CN2C(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000007005910 569199269 /nfs/dbraw/zinc/19/92/69/569199269.db2.gz BTUACININAFBFH-RTBURBONSA-N 0 0 413.499 2.295 10 0 HEAERN CC(C)(C)OC(=O)NC1CC[NH+](C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])CC1 ZINC000642881973 569317352 /nfs/dbraw/zinc/31/73/52/569317352.db2.gz NOMTUWPUIKZBDK-KRWDZBQOSA-N 0 0 421.494 2.355 10 0 HEAERN CC(C)(C)OC(=O)NC1CC[NH+](C[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])CC1 ZINC000642881974 569317391 /nfs/dbraw/zinc/31/73/91/569317391.db2.gz NOMTUWPUIKZBDK-QGZVFWFLSA-N 0 0 421.494 2.355 10 0 HEAERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)CN(C2CCCCC2)[C@@H]1C(=O)NC ZINC000032106021 569357794 /nfs/dbraw/zinc/35/77/94/569357794.db2.gz ZEVRZJHFUOAENS-CESCLRPOSA-N 0 0 405.930 2.233 10 0 HEAERN CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2n2nnc(-c3ccccc3)c2N)O1 ZINC000048546820 569358644 /nfs/dbraw/zinc/35/86/44/569358644.db2.gz AJMPZJYSZUVACZ-GHHZWIFUSA-N 0 0 402.451 2.096 10 0 HEAERN CC(C)c1ncc(C(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)s1 ZINC000328602754 569416584 /nfs/dbraw/zinc/41/65/84/569416584.db2.gz CTVSKQYYBZOTFH-AWEZNQCLSA-N 0 0 417.535 2.482 10 0 HEAERN CC(C)c1cc(C(=O)N2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)nn1C ZINC000328602702 569416595 /nfs/dbraw/zinc/41/65/95/569416595.db2.gz CGMAUBAMNZCWIO-MRXNPFEDSA-N 0 0 400.527 2.422 10 0 HEAERN CC(C)c1cc(C(=O)N2CCC[C@H](n3ncc(N(C)C(C)C)cc3=O)C2)nn1C ZINC000328602701 569416672 /nfs/dbraw/zinc/41/66/72/569416672.db2.gz CGMAUBAMNZCWIO-INIZCTEOSA-N 0 0 400.527 2.422 10 0 HEAERN O=C(c1cccc2c1CCC2)N1CCC[C@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328603917 569417242 /nfs/dbraw/zinc/41/72/42/569417242.db2.gz HKUYUEMJYYLOBK-SFHVURJKSA-N 0 0 408.502 2.046 10 0 HEAERN Cn1cc(C(N)=O)c([C@@H]2CCCN(S(=O)(=O)C3=Cc4ccccc4OC3)C2)n1 ZINC000328604846 569417692 /nfs/dbraw/zinc/41/76/92/569417692.db2.gz LJOJJYPHZKFIBS-CQSZACIVSA-N 0 0 402.476 2.246 10 0 HEAERN CCCc1ccc(C(=O)NC[C@@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)cc1 ZINC000328607751 569419021 /nfs/dbraw/zinc/41/90/21/569419021.db2.gz WXYYLXMSEAAPRL-GOSISDBHSA-N 0 0 410.518 2.300 10 0 HEAERN O=c1cc(N2CC[C@H](O)C2)cnn1[C@H]1CCCN(Cc2cc(F)ccc2Cl)C1 ZINC000328608588 569419565 /nfs/dbraw/zinc/41/95/65/569419565.db2.gz ZWTIGJLVTXICSK-WMZOPIPTSA-N 0 0 406.889 2.444 10 0 HEAERN O=C(CN1CCN(C(=O)Nc2ccc(F)cc2)CC1=O)NCc1cccc(Cl)c1 ZINC000035527488 571313679 /nfs/dbraw/zinc/31/36/79/571313679.db2.gz BZXCBHBEMIILEQ-UHFFFAOYSA-N 0 0 418.856 2.472 10 0 HEAERN CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@]3(O)[C@@]12C)C(C)C ZINC000031168840 291202996 /nfs/dbraw/zinc/20/29/96/291202996.db2.gz DFGYGTWTXGTQIC-QYSHBZRDSA-N 0 0 407.507 2.119 10 0 biogenic HEAERN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC ZINC000016970298 291207113 /nfs/dbraw/zinc/20/71/13/291207113.db2.gz YJGVMLPVUAXIQN-WNISUXOKSA-N 0 0 414.410 2.409 10 0 biogenic,in-vitro HEAERN COc1cccc(N2C(=O)[C@@H]3C[C@@H](NC(=O)c4ccnc(Cl)c4)CCN3C2=O)c1 ZINC000003840312 291209414 /nfs/dbraw/zinc/20/94/14/291209414.db2.gz VIYJXLNFGVJMIA-BBRMVZONSA-N 0 0 414.849 2.473 10 0 HEAERN CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)O1)c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569102 520816013 /nfs/dbraw/zinc/81/60/13/520816013.db2.gz RCKBVQRTWXRKQP-NRFANRHFSA-N 0 0 400.431 2.254 10 0 HEAERN COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)NCc1cccc2[nH]ccc21 ZINC000020536127 524453140 /nfs/dbraw/zinc/45/31/40/524453140.db2.gz UQHVCEHGFOSTLZ-FQEVSTJZSA-N 0 0 406.486 2.183 10 0 HEAERN COc1cc2nc(N3CCN(C(=O)C4=C[C@H]5C=C[C@@H]4CC5)CC3)nc(N)c2cc1OC ZINC000002558658 536895508 /nfs/dbraw/zinc/89/55/08/536895508.db2.gz MXXRJJCMLRPJOF-LSDHHAIUSA-N 0 0 421.501 2.400 10 0 in-vitro HEAERN CCc1nc2cc(NC(=S)NC(=O)OC)c(NC(=S)NC(=O)OC)cc2[nH]1 ZINC000001894044 557294927 /nfs/dbraw/zinc/29/49/27/557294927.db2.gz XQZKHKPGIAVNRB-UHFFFAOYSA-N 0 0 410.481 2.231 10 0 HEAERN O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H]2[C@H](CCC(=O)N2Cc2cccnc2)C1 ZINC000012129834 558331977 /nfs/dbraw/zinc/33/19/77/558331977.db2.gz JQMSSWIJSMITCO-MOPGFXCFSA-N 0 0 407.470 2.393 10 0 HEAERN Cc1cccc(C)c1NC(=O)CN1CCN(C[C@H](O)COc2ccccc2O)CC1 ZINC000022056410 558460005 /nfs/dbraw/zinc/46/00/05/558460005.db2.gz JQTKNELUBGGUKI-IBGZPJMESA-N 0 0 413.518 2.005 10 0 in-vitro HEAERN BrC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000017111693 558822676 /nfs/dbraw/zinc/82/26/76/558822676.db2.gz OACWTABPPHVWEL-SPFNVWMYSA-N 0 0 406.070 2.331 10 0 HEAERN COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118912551 559205014 /nfs/dbraw/zinc/20/50/14/559205014.db2.gz WCLZOQJNIKVXHY-KRMLGHANSA-N 0 0 422.562 2.470 10 0 HEAERN CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc(F)cc3F)ccc21 ZINC000020233064 560649007 /nfs/dbraw/zinc/64/90/07/560649007.db2.gz NALXXRLOVXMMRE-UHFFFAOYSA-N 0 0 423.441 2.181 10 0 HEAERN Cc1cccc(C(=O)N2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)c1C ZINC000583621946 560777355 /nfs/dbraw/zinc/77/73/55/560777355.db2.gz WVZMUYABSZLBET-SFHVURJKSA-N 0 0 410.518 2.299 10 0 HEAERN COC(=O)c1ccccc1NC(=O)N1CCCN([C@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097097783 568714060 /nfs/dbraw/zinc/71/40/60/568714060.db2.gz MSWFPRYLMDZEHJ-IBGZPJMESA-N 0 0 414.506 2.024 10 0 HEAERN COc1cccc(CNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)c1 ZINC000015942037 569024172 /nfs/dbraw/zinc/02/41/72/569024172.db2.gz BUEGCUUYXJQFCC-UHFFFAOYSA-N 0 0 415.519 2.206 10 0 HEAERN C[C@@H](SCc1nc2sccc2c(=O)[nH]1)C(=O)Nc1nc(CC(N)=O)cs1 ZINC000669371885 569039227 /nfs/dbraw/zinc/03/92/27/569039227.db2.gz DOILPTHIBUCOJM-SSDOTTSWSA-N 0 0 409.518 2.142 10 0 HEAERN Cc1ccccc1NC(=O)Cn1nnc(S(=O)(=O)c2ccc(Cl)cc2)c1N ZINC000006736926 569041611 /nfs/dbraw/zinc/04/16/11/569041611.db2.gz ACEFVWYMZBVXBT-UHFFFAOYSA-N 0 0 405.867 2.294 10 0 HEAERN CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036206665 569109714 /nfs/dbraw/zinc/10/97/14/569109714.db2.gz KJGIGCBRERECBV-ZDUSSCGKSA-N 0 0 411.524 2.078 10 0 HEAERN CCc1ccccc1C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328603368 569416885 /nfs/dbraw/zinc/41/68/85/569416885.db2.gz FXLKNIFGIKMFGI-GOSISDBHSA-N 0 0 410.518 2.244 10 0 HEAERN CC(C)N(C)c1cnn([C@H]2CCCN(C(=O)Cc3[nH]nc4c3CCCC4)C2)c(=O)c1 ZINC000328604254 569417328 /nfs/dbraw/zinc/41/73/28/569417328.db2.gz JDPAFSBLMVYHQV-INIZCTEOSA-N 0 0 412.538 2.096 10 0 HEAERN O=C(c1ccc(Cl)cc1)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328605839 569418265 /nfs/dbraw/zinc/41/82/65/569418265.db2.gz PLRFHAMLLAGPCT-QGZVFWFLSA-N 0 0 416.909 2.335 10 0 HEAERN CCc1noc2ncc(C(=O)N3CCC[C@H](n4ncc(N5CCC5)cc4=O)C3)cc12 ZINC000328608147 569419330 /nfs/dbraw/zinc/41/93/30/569419330.db2.gz YFTXSHWMJSSFRV-HNNXBMFYSA-N 0 0 408.462 2.029 10 0 HEAERN Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cccs3)CC2)c1C ZINC000004789963 132288687 /nfs/dbraw/zinc/28/86/87/132288687.db2.gz YUWNDIINAVAPKC-UHFFFAOYSA-N 0 0 407.561 2.334 10 0 HEAERN O=C(Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)c1ccc(Cl)cc1 ZINC000032641760 527384217 /nfs/dbraw/zinc/38/42/17/527384217.db2.gz VDEGSSNXIUISDP-UHFFFAOYSA-N 0 0 406.829 2.489 10 0 HEAERN CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O ZINC000004436291 536028845 /nfs/dbraw/zinc/02/88/45/536028845.db2.gz MIOIUMXHXXKJHD-UHFFFAOYSA-N 0 0 422.485 2.396 10 0 HEAERN COc1ccccc1N1CCN(C(=O)CN2c3cc(C)ccc3O[C@H](C)C2=O)CC1 ZINC000001362174 537064439 /nfs/dbraw/zinc/06/44/39/537064439.db2.gz NSBQSMMMJRSSEY-QGZVFWFLSA-N 0 0 409.486 2.466 10 0 HEAERN BrC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2 ZINC000017111694 558822612 /nfs/dbraw/zinc/82/26/12/558822612.db2.gz OACWTABPPHVWEL-QCMRWSPLSA-N 0 0 406.070 2.331 10 0 HEAERN O=C(CN1CCN(Cc2ccccc2Cl)S1(=O)=O)Nc1ccc2c(c1)OCO2 ZINC000096873439 558992656 /nfs/dbraw/zinc/99/26/56/558992656.db2.gz FHWFXELOYCLONQ-UHFFFAOYSA-N 0 0 423.878 2.070 10 0 HEAERN COCCN(C)c1cnn([C@@H]2CCCN(c3nc(C)nc4c3CCCC4)C2)c(=O)c1 ZINC000583621871 560777182 /nfs/dbraw/zinc/77/71/82/560777182.db2.gz HUUQOMBOGSZIFY-QGZVFWFLSA-N 0 0 412.538 2.145 10 0 HEAERN COCCN1C(=O)C[C@@H](CNC(=O)c2ccc(COC)o2)[C@@H]1c1cnn(C(C)C)c1 ZINC000583622129 560777464 /nfs/dbraw/zinc/77/74/64/560777464.db2.gz QVWVABMJEWZZAT-MGPUTAFESA-N 0 0 418.494 2.169 10 0 HEAERN COc1cccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(C)cc2)c1OC ZINC000012706948 568917694 /nfs/dbraw/zinc/91/76/94/568917694.db2.gz YFPCXXJFYYVLGM-LJQANCHMSA-N 0 0 411.502 2.019 10 0 HEAERN CCOC(=O)c1nnn2c1S[C@@H]1C(C(=O)OCC)=NNN1c1cc(C)ccc1-2 ZINC000001409680 568929088 /nfs/dbraw/zinc/92/90/88/568929088.db2.gz ZABGJBXWZNJCRF-DZGCQCFKSA-N 0 0 402.436 2.303 10 0 HEAERN O=C(NC[C@@H]1CCCO1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036253915 569120081 /nfs/dbraw/zinc/12/00/81/569120081.db2.gz AIKUSBXNAQOFBT-GHTZIAJQSA-N 0 0 417.525 2.438 10 0 HEAERN CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1S(=O)(=O)c1ccc(C)cc1 ZINC000004712015 569255577 /nfs/dbraw/zinc/25/55/77/569255577.db2.gz CGYGWJJKJSZRSA-UHFFFAOYSA-N 0 0 415.515 2.174 10 0 HEAERN CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609234 132470266 /nfs/dbraw/zinc/47/02/66/132470266.db2.gz BIZKDYWPMLGKJY-QFIPXVFZSA-N 0 0 414.458 2.280 10 0 HEAERN CC(=O)NCCCOc1cc(I)c2c(c1Cl)CNC2=O ZINC000089211086 519660634 /nfs/dbraw/zinc/66/06/34/519660634.db2.gz DIFQXFVKXMNCFA-UHFFFAOYSA-N 0 0 408.623 2.093 10 0 HEAERN CS(=O)(=O)CC[C@@H](C(=O)N1CCc2ccccc2C1)N1Cc2ccccc2C1=O ZINC000020531445 525130321 /nfs/dbraw/zinc/13/03/21/525130321.db2.gz NMTZPNZVTVSFIV-FQEVSTJZSA-N 0 0 412.511 2.031 10 0 HEAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000032909136 525664323 /nfs/dbraw/zinc/66/43/23/525664323.db2.gz QOTKRAFBSMJEHJ-UHFFFAOYSA-N 0 0 417.469 2.433 10 0 HEAERN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NC(C)(C)C)C1 ZINC000005055035 557631948 /nfs/dbraw/zinc/63/19/48/557631948.db2.gz BCRFFXCLZOKVAL-OKILXGFUSA-N 0 0 423.535 2.176 10 0 HEAERN O=C(Cc1ccc2c(c1)OCO2)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccccn2)C1 ZINC000011880481 558295039 /nfs/dbraw/zinc/29/50/39/558295039.db2.gz BYFLQTRDNRJSLZ-MJGOQNOKSA-N 0 0 407.470 2.393 10 0 HEAERN CC(C)CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1 ZINC000046140855 558839672 /nfs/dbraw/zinc/83/96/72/558839672.db2.gz LNTGQILEBBHNIY-UHFFFAOYSA-N 0 0 401.960 2.063 10 0 HEAERN O=C(NCCCn1cccn1)[C@@H]1CCCN(c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000065312385 558913477 /nfs/dbraw/zinc/91/34/77/558913477.db2.gz MGMVMCMEEMYFSY-CQSZACIVSA-N 0 0 421.427 2.368 10 0 HEAERN COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118912552 559205018 /nfs/dbraw/zinc/20/50/18/559205018.db2.gz WCLZOQJNIKVXHY-BKAMDMJYSA-N 0 0 422.562 2.470 10 0 HEAERN CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c(=O)n3C)C1 ZINC000005035625 559232120 /nfs/dbraw/zinc/23/21/20/559232120.db2.gz QRSJCSJMSBOGLI-UHFFFAOYSA-N 0 0 403.435 2.405 10 0 HEAERN CN(C)S(=O)(=O)NC[C@@H]1CCCN(Cc2coc3ccc(Cl)cc3c2=O)C1 ZINC000011839096 559261384 /nfs/dbraw/zinc/26/13/84/559261384.db2.gz IHPVKFRQKMYNJA-ZDUSSCGKSA-N 0 0 413.927 2.054 10 0 HEAERN O=C(c1cnc2cnc(Br)cn21)N1CCC[C@](O)(C(F)(F)F)CC1 ZINC000583650888 560778767 /nfs/dbraw/zinc/77/87/67/560778767.db2.gz SKUUCSXORMEDNE-CYBMUJFWSA-N 0 0 407.190 2.411 10 0 HEAERN C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nnc(NCc2ccco2)s1 ZINC000221896041 568455790 /nfs/dbraw/zinc/45/57/90/568455790.db2.gz XMBULUCKWNDZJU-UPJWGTAASA-N 0 0 412.537 2.410 10 0 HEAERN CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)N1CCC(C)CC1 ZINC000004936297 568950200 /nfs/dbraw/zinc/95/02/00/568950200.db2.gz DZUSPDOZNZAUQP-INIZCTEOSA-N 0 0 423.535 2.083 10 0 HEAERN O=C(c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@H]2C1=O)N1CCOCC1 ZINC000035459511 569038163 /nfs/dbraw/zinc/03/81/63/569038163.db2.gz IFUDWSSQHASWFT-NRFANRHFSA-N 0 0 419.481 2.310 10 0 HEAERN COc1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000036041787 569082344 /nfs/dbraw/zinc/08/23/44/569082344.db2.gz JPIXCICXWHHFTK-YADHBBJMSA-N 0 0 424.497 2.418 10 0 HEAERN COc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)N2CCCC2)c1 ZINC000036060767 569085321 /nfs/dbraw/zinc/08/53/21/569085321.db2.gz QABRLFMHXCDIPP-QZTJIDSGSA-N 0 0 403.548 2.379 10 0 HEAERN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1 ZINC000004936335 569255630 /nfs/dbraw/zinc/25/56/30/569255630.db2.gz WYFDUDAJQCRSPA-WTNGLUPJSA-N 0 0 423.535 2.129 10 0 HEAERN CNC(=O)C1=C(NNc2ccc(Cl)cc2)CN(C2CCCCC2)[C@H]1C(=O)NC ZINC000032106018 569357752 /nfs/dbraw/zinc/35/77/52/569357752.db2.gz ZEVRZJHFUOAENS-FCOPOSKFSA-N 0 0 405.930 2.233 10 0 HEAERN C[C@@H](NC(=O)Cn1ncn2c(cc3cc(F)ccc32)c1=O)c1ccc2c(c1)OCCO2 ZINC000009971875 569394810 /nfs/dbraw/zinc/39/48/10/569394810.db2.gz WQRZSHHBZDEYNE-CYBMUJFWSA-N 0 0 422.416 2.437 10 0 HEAERN O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NCCC1=CCCCC1 ZINC000020530295 571314587 /nfs/dbraw/zinc/31/45/87/571314587.db2.gz GQGYRDUSSQQSSQ-UHFFFAOYSA-N 0 0 403.504 2.203 10 0 HEAERN C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)[C@H]2O ZINC000006067659 290722215 /nfs/dbraw/zinc/72/22/15/290722215.db2.gz SOGONHOGEFLVPE-PUVOGLICSA-N 0 0 416.514 2.392 10 0 biogenic HEAERN CCOC(=O)[C@H]1Sc2nnc(C(F)(F)F)n2N[C@@H]1c1ccc2c(c1)OCO2 ZINC000043751641 521317444 /nfs/dbraw/zinc/31/74/44/521317444.db2.gz XCLJAOSBWBVWPV-MNOVXSKESA-N 0 0 402.354 2.348 10 0 HEAERN CCNC(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3cccc(F)c3)c2C1 ZINC000034757058 557458978 /nfs/dbraw/zinc/45/89/78/557458978.db2.gz WFTRNHXVOQERLU-UHFFFAOYSA-N 0 0 414.485 2.247 10 0 HEAERN CCc1ccc(-n2c(CN3CCN(S(=O)(=O)CC)CC3)nc3cccnc32)cc1 ZINC000033139359 558890845 /nfs/dbraw/zinc/89/08/45/558890845.db2.gz PBLKSSBIUFSWPI-UHFFFAOYSA-N 0 0 413.547 2.450 10 0 HEAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)[C@H](C)c3cccs3)C2)c(=O)c1 ZINC000583621454 560776952 /nfs/dbraw/zinc/77/69/52/560776952.db2.gz MTWXMLUTXUMGFN-HZPDHXFCSA-N 0 0 404.536 2.355 10 0 HEAERN CCc1oc(C(=O)N2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1C ZINC000583621916 560777231 /nfs/dbraw/zinc/77/72/31/560777231.db2.gz REVIDVJNPRJTMV-MRXNPFEDSA-N 0 0 414.506 2.146 10 0 HEAERN C[C@H](C(=O)N1CCC[C@@H](n2ncc(N3CCC(O)CC3)cc2=O)C1)c1ccccc1 ZINC000583621954 560777376 /nfs/dbraw/zinc/77/73/76/560777376.db2.gz YJGBCTQTAAUDNY-PKOBYXMFSA-N 0 0 410.518 2.172 10 0 HEAERN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CCc3ccccc3C2)cc1 ZINC000012717985 568918066 /nfs/dbraw/zinc/91/80/66/568918066.db2.gz VZLIREYNXIBDNE-JOCHJYFZSA-N 0 0 407.514 2.361 10 0 HEAERN O=C(c1ccccc1CN1c2ccccc2C(=O)N2CCC[C@@H]2C1=O)N1CCOCC1 ZINC000035459507 569038141 /nfs/dbraw/zinc/03/81/41/569038141.db2.gz IFUDWSSQHASWFT-OAQYLSRUSA-N 0 0 419.481 2.310 10 0 HEAERN O=C(NCc1ccco1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036085936 569087851 /nfs/dbraw/zinc/08/78/51/569087851.db2.gz YBWYAKPBBWYGEI-UHFFFAOYSA-N 0 0 420.400 2.105 10 0 HEAERN O=C(NC[C@H]1CCCO1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036253921 569120036 /nfs/dbraw/zinc/12/00/36/569120036.db2.gz AIKUSBXNAQOFBT-WIYYLYMNSA-N 0 0 417.525 2.438 10 0 HEAERN NC(=O)c1ccccc1NC(=O)C1CCN(c2cc(N3CCCCC3)ncn2)CC1 ZINC000065237045 569202680 /nfs/dbraw/zinc/20/26/80/569202680.db2.gz OVVCXMNEBQYCIO-UHFFFAOYSA-N 0 0 408.506 2.421 10 0 HEAERN O=C(N[C@H]1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000065266693 569213205 /nfs/dbraw/zinc/21/32/05/569213205.db2.gz BQMWQVPTFICANF-DZKIICNBSA-N 0 0 414.512 2.273 10 0 HEAERN CCC(=O)N1c2ccc(S(=O)(=O)NC[C@@H]3COc4ccccc4O3)cc2C[C@@H]1C ZINC000006730279 569260309 /nfs/dbraw/zinc/26/03/09/569260309.db2.gz ROWGSOHBXPMEGP-GOEBONIOSA-N 0 0 416.499 2.493 10 0 HEAERN CCc1ccccc1C(=O)N1CCC[C@H](n2ncc(N3CCC(O)CC3)cc2=O)C1 ZINC000328603369 569416927 /nfs/dbraw/zinc/41/69/27/569416927.db2.gz FXLKNIFGIKMFGI-SFHVURJKSA-N 0 0 410.518 2.244 10 0 HEAERN CCN1C[C@@H](C(=O)N2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)CC1=O ZINC000328607583 569419154 /nfs/dbraw/zinc/41/91/54/569419154.db2.gz WOKGHQGQEJERDU-YZZKKUAISA-N 0 0 408.502 2.409 10 0 HEAERN CC1=C[C@@H]2/C=C(\C)CC[C@H](O)C(=O)[C@H](O)CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C ZINC000107428802 291203939 /nfs/dbraw/zinc/20/39/39/291203939.db2.gz KBJKWXDTUOJWAI-HFRGGKQJSA-N 0 0 417.546 2.336 10 0 HEAERN CS(=O)(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(-c4ccc(Cl)cc4)cc3C(=O)N2C1 ZINC000008294990 291210064 /nfs/dbraw/zinc/21/00/64/291210064.db2.gz KPGMSRFLDDDPCG-YOEHRIQHSA-N 0 0 419.890 2.091 10 0 biogenic HEAERN O=C(c1ccc2nc(N3CCOCC3)sc2c1)N1CCN(c2ccccn2)CC1 ZINC000006806360 132317855 /nfs/dbraw/zinc/31/78/55/132317855.db2.gz GYSLVIKDYZCYMH-UHFFFAOYSA-N 0 0 409.515 2.490 10 0 HEAERN O=C(NCCCN1CCCC1=O)c1csc(NC(=O)c2ccc(F)c(F)c2)n1 ZINC000040355658 527664012 /nfs/dbraw/zinc/66/40/12/527664012.db2.gz QTERVHDTNAPEQK-UHFFFAOYSA-N 0 0 408.430 2.416 10 0 HEAERN CCCCOC(=O)C[C@@](O)(C(=O)OCCCC)[C@H](C(C)=O)C(=O)OCCCC ZINC000036379084 557825007 /nfs/dbraw/zinc/82/50/07/557825007.db2.gz PESZCXUNMKAYME-XLIONFOSSA-N 0 0 402.484 2.343 10 0 HEAERN Cn1ccnc1S[C@@H]1C[C@@H](C(=O)N2CCOCC2)N(Cc2cccc(F)c2)C1 ZINC000011784505 558275598 /nfs/dbraw/zinc/27/55/98/558275598.db2.gz ZRDPTRDYGSPABA-MSOLQXFVSA-N 0 0 404.511 2.153 10 0 HEAERN Nc1cnc2cc(I)cc(I)c2c1N ZINC000584881853 558627392 /nfs/dbraw/zinc/62/73/92/558627392.db2.gz FIMBSEXGGTXQKY-UHFFFAOYSA-N 0 0 410.984 2.439 10 0 HEAERN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1)c1ccccc1 ZINC000046140949 558839714 /nfs/dbraw/zinc/83/97/14/558839714.db2.gz DGAULQYQDOXEAI-LJQANCHMSA-N 0 0 415.559 2.168 10 0 HEAERN COCCCNC(=O)c1ccc2c(=O)[nH]c3c(-c4ccc(OC)cc4)nnn3c2c1 ZINC000021867757 568755926 /nfs/dbraw/zinc/75/59/26/568755926.db2.gz ZHUNCQOAMFXICK-UHFFFAOYSA-N 0 0 407.430 2.425 10 0 HEAERN COCCNC(=O)c1ccc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000003022852 568840680 /nfs/dbraw/zinc/84/06/80/568840680.db2.gz GBQAATGEPZHXHR-UHFFFAOYSA-N 0 0 402.447 2.019 10 0 HEAERN Cc1ccc(CC(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1 ZINC000064835380 569104405 /nfs/dbraw/zinc/10/44/05/569104405.db2.gz OUWQMBLORMPYET-UHFFFAOYSA-N 0 0 419.525 2.400 10 0 HEAERN CC(C)OC[C@@H](O)CN1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169678566 569126015 /nfs/dbraw/zinc/12/60/15/569126015.db2.gz BVFWSNSHBRMQNB-LEWJYISDSA-N 0 0 408.514 2.165 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CCC(C)CC3)cc2C[C@H]1C ZINC000006866944 569159006 /nfs/dbraw/zinc/15/90/06/569159006.db2.gz QCFLFPXDCRIMHK-SWKXRBFHSA-N 0 0 421.563 2.300 10 0 HEAERN C[C@H](NC(=O)Cn1ncn2c(cc3cc(F)ccc32)c1=O)c1ccc2c(c1)OCCO2 ZINC000009971872 569394829 /nfs/dbraw/zinc/39/48/29/569394829.db2.gz WQRZSHHBZDEYNE-ZDUSSCGKSA-N 0 0 422.416 2.437 10 0 HEAERN O=C(NC1CCCCC1)c1ccc2c(c1)n1c(=O)[nH]nc1n(Cc1ccccc1)c2=O ZINC000013363157 569411948 /nfs/dbraw/zinc/41/19/48/569411948.db2.gz BEZLOFSTZZFKEQ-UHFFFAOYSA-N 0 0 417.469 2.448 10 0 HEAERN CC(C)N(C)c1cnn([C@@H]2CCCN(C(=O)Cc3[nH]nc4c3CCCC4)C2)c(=O)c1 ZINC000328604256 569417386 /nfs/dbraw/zinc/41/73/86/569417386.db2.gz JDPAFSBLMVYHQV-MRXNPFEDSA-N 0 0 412.538 2.096 10 0 HEAERN C[C@H](C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1)n1cnc2ccccc21 ZINC000328605243 569417955 /nfs/dbraw/zinc/41/79/55/569417955.db2.gz MTPZDSBUMVBICC-SJORKVTESA-N 0 0 406.490 2.228 10 0 HEAERN O=C(NC[C@@H]1CCCO1)c1csc(CN2CCN(Cc3ccccc3)CC2)n1 ZINC000034685174 571313586 /nfs/dbraw/zinc/31/35/86/571313586.db2.gz GKHQKBVZBXOEBE-SFHVURJKSA-N 0 0 400.548 2.370 10 0 HEAERN CCOC(=O)c1nnn2c1S[C@H]1C(C(=O)OCC)=NNN1c1cc(C)ccc1-2 ZINC000001409679 521605864 /nfs/dbraw/zinc/60/58/64/521605864.db2.gz ZABGJBXWZNJCRF-ZFWWWQNUSA-N 0 0 402.436 2.303 10 0 HEAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCc2ccc(F)cc2)c(F)c1 ZINC000020454972 524034742 /nfs/dbraw/zinc/03/47/42/524034742.db2.gz NZDQFTYVUYQOJO-HXUWFJFHSA-N 0 0 417.456 2.023 10 0 HEAERN Cc1cccc(C)c1NC(=O)Cn1cccc2c(=O)n(Cc3ccccn3)c(=O)nc1-2 ZINC000032641834 524284447 /nfs/dbraw/zinc/28/44/47/524284447.db2.gz VTDGRDMLJBOECR-UHFFFAOYSA-N 0 0 415.453 2.209 10 0 HEAERN C[C@H](CN1CCN(c2ccccc2)C(=O)C1=O)C(=O)NCc1cc(F)ccc1F ZINC000046158727 557343841 /nfs/dbraw/zinc/34/38/41/557343841.db2.gz VPETYOQYDGOXAE-CQSZACIVSA-N 0 0 401.413 2.093 10 0 HEAERN CC(C)OC[C@@H](O)CN1CCO[C@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000034691662 557372056 /nfs/dbraw/zinc/37/20/56/557372056.db2.gz BVFWSNSHBRMQNB-SFTDATJTSA-N 0 0 408.514 2.165 10 0 HEAERN COC(=O)[C@H]1CC(=O)N(OC)C12CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2 ZINC000072133221 558515158 /nfs/dbraw/zinc/51/51/58/558515158.db2.gz WNUZNMQKGRVCOQ-CQSZACIVSA-N 0 0 414.380 2.263 10 0 HEAERN CCSc1nnc2c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cccn12 ZINC000033300349 559049989 /nfs/dbraw/zinc/04/99/89/559049989.db2.gz DQBWLQXXUOCBME-UHFFFAOYSA-N 0 0 421.523 2.491 10 0 HEAERN COC(=O)c1nn(CC(F)(F)F)c(N)c1[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254441 559136787 /nfs/dbraw/zinc/13/67/87/559136787.db2.gz RBXTWZZSCPLWRV-SECBINFHSA-N 0 0 408.377 2.123 10 0 HEAERN CC(=O)N[C@H](C(=O)O[C@@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@@]12C)C(C)C ZINC000252463570 560041203 /nfs/dbraw/zinc/04/12/03/560041203.db2.gz DFGYGTWTXGTQIC-QQMARJFVSA-N 0 0 407.507 2.119 10 0 HEAERN Cn1cc([C@H]2[C@H](CNC(=O)c3ccc4c(c3)ncn4C)CC(=O)N2C(C)(C)C)cn1 ZINC000583622963 560777558 /nfs/dbraw/zinc/77/75/58/560777558.db2.gz MUSRHTIGJUUTNW-MGPUTAFESA-N 0 0 408.506 2.425 10 0 HEAERN CCc1nc(C)nc(N2CCN(S(=O)(=O)CC)CC2)c1Cc1ccc(OC)cc1 ZINC000096318377 568727252 /nfs/dbraw/zinc/72/72/52/568727252.db2.gz UYKOHFCHTSMCDF-UHFFFAOYSA-N 0 0 418.563 2.419 10 0 HEAERN Cc1ccc(S(=O)(=O)N2CCC3(CC2)N[C@@H](C)C(=O)N3Cc2ccccc2)cc1 ZINC000036027115 569079798 /nfs/dbraw/zinc/07/97/98/569079798.db2.gz FGFPFVVWFJKZIA-SFHVURJKSA-N 0 0 413.543 2.496 10 0 HEAERN COc1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000036041789 569082294 /nfs/dbraw/zinc/08/22/94/569082294.db2.gz JPIXCICXWHHFTK-FGZHOGPDSA-N 0 0 424.497 2.418 10 0 HEAERN COC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156883 569101757 /nfs/dbraw/zinc/10/17/57/569101757.db2.gz BWUPRSUXCPQMFH-ZDUSSCGKSA-N 0 0 403.504 2.466 10 0 HEAERN COC[C@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036156881 569101788 /nfs/dbraw/zinc/10/17/88/569101788.db2.gz BWUPRSUXCPQMFH-CYBMUJFWSA-N 0 0 403.504 2.466 10 0 HEAERN O=c1n(Cc2ccc(F)cc2)nc2n1c1ccsc1c(=O)n2C[C@@H]1CCCO1 ZINC000064946680 569128340 /nfs/dbraw/zinc/12/83/40/569128340.db2.gz OQMRNIAKSQIARG-AWEZNQCLSA-N 0 0 400.435 2.239 10 0 HEAERN CC(=O)N1CCC(n2c(C)nc(C(=O)N3CCN(c4ccccn4)CC3)c2C)CC1 ZINC000065257392 569208688 /nfs/dbraw/zinc/20/86/88/569208688.db2.gz XQPLSJBBZRODEN-UHFFFAOYSA-N 0 0 410.522 2.041 10 0 HEAERN COc1ccc(/C=C2\NC(=O)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1OC ZINC000048547891 569358858 /nfs/dbraw/zinc/35/88/58/569358858.db2.gz WXQHTIQOLOFEFC-FGMCQLMKSA-N 0 0 420.377 2.282 10 0 HEAERN O=C(c1cccc2[nH]ccc21)N1CCC[C@@H](n2ncc(N3CCOCC3)cc2=O)C1 ZINC000328605447 569417977 /nfs/dbraw/zinc/41/79/77/569417977.db2.gz NSBWQYLQVVKREN-MRXNPFEDSA-N 0 0 407.474 2.039 10 0 HEAERN Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12 ZINC000009858282 571288600 /nfs/dbraw/zinc/28/86/00/571288600.db2.gz DCVSDLHUXIPQBZ-UHFFFAOYSA-N 0 0 404.474 2.218 10 0 HEAERN CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@@]12C)C(C)C ZINC000036378986 291202862 /nfs/dbraw/zinc/20/28/62/291202862.db2.gz DFGYGTWTXGTQIC-CUMDWCOFSA-N 0 0 407.507 2.119 10 0 biogenic HEAERN COc1cc(C[C@@]2(O)CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(C)=O)ccc1O ZINC000086030786 291206809 /nfs/dbraw/zinc/20/68/09/291206809.db2.gz YCWJRVPTFUUJIS-NPFVIJTESA-N 0 0 418.442 2.339 10 0 biogenic HEAERN O=C(Cn1cccc2c(=O)n(Cc3ccncc3)c(=O)nc1-2)Nc1cccc(Cl)c1 ZINC000032641831 527384084 /nfs/dbraw/zinc/38/40/84/527384084.db2.gz BTYSYDFFRPKHEW-UHFFFAOYSA-N 0 0 421.844 2.245 10 0 HEAERN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)CC(C)C)CC2)c1 ZINC000022333529 535635145 /nfs/dbraw/zinc/63/51/45/535635145.db2.gz SQVYFQWHMKHJOO-UHFFFAOYSA-N 0 0 411.568 2.420 10 0 HEAERN CCOC(=O)C1=C(C)NC(=O)[C@@]12c1cc(Br)ccc1-c1oc(N)nc12 ZINC000020609357 558389232 /nfs/dbraw/zinc/38/92/32/558389232.db2.gz LYFRWXHOQSFXIX-KRWDZBQOSA-N 0 0 404.220 2.253 10 0 HEAERN COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118912553 559205005 /nfs/dbraw/zinc/20/50/05/559205005.db2.gz WCLZOQJNIKVXHY-REBJZGRASA-N 0 0 422.562 2.470 10 0 HEAERN COC1(c2nc(-c3cnccn3)no2)CCN([C@@H](C)C(=O)Nc2ccccc2)CC1 ZINC000583615945 560776407 /nfs/dbraw/zinc/77/64/07/560776407.db2.gz UCCYQGOEOKAYOZ-HNNXBMFYSA-N 0 0 408.462 2.491 10 0 HEAERN Cc1cccc(C(=O)N2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)c1C ZINC000583621945 560777300 /nfs/dbraw/zinc/77/73/00/560777300.db2.gz WVZMUYABSZLBET-GOSISDBHSA-N 0 0 410.518 2.299 10 0 HEAERN CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCc3ccco3)cc2)c2cccnc21 ZINC000021153134 568672835 /nfs/dbraw/zinc/67/28/35/568672835.db2.gz DEASTRJSIKSXCW-UHFFFAOYSA-N 0 0 418.453 2.192 10 0 HEAERN O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1 ZINC000015672204 568962630 /nfs/dbraw/zinc/96/26/30/568962630.db2.gz ATIRZVRTUQLKDS-CQSZACIVSA-N 0 0 403.483 2.337 10 0 HEAERN CCCCCCC(=O)CCCCCC/C=C\C[C@H](O)[C@@H](O)[C@@]([NH3+])(CO)C(=O)[O-] ZINC000005189611 569060882 /nfs/dbraw/zinc/06/08/82/569060882.db2.gz ZZIKIHCNFWXKDY-UQPFOEACSA-N 0 0 401.544 2.309 10 0 biogenic HEAERN COc1ccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000036041786 569082300 /nfs/dbraw/zinc/08/23/00/569082300.db2.gz JPIXCICXWHHFTK-VXKWHMMOSA-N 0 0 424.497 2.418 10 0 HEAERN COc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@@H]2C(=O)N2CCCC2)c1 ZINC000036060760 569085349 /nfs/dbraw/zinc/08/53/49/569085349.db2.gz QABRLFMHXCDIPP-MSOLQXFVSA-N 0 0 403.548 2.379 10 0 HEAERN CC(C)(C)NC(=O)N1CCN([C@@H](C(=O)NCc2ccccn2)C2CCCC2)CC1 ZINC000036310502 569131648 /nfs/dbraw/zinc/13/16/48/569131648.db2.gz XOIQBNBSINFPCG-LJQANCHMSA-N 0 0 401.555 2.382 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CCC(C)CC3)cc2C[C@@H]1C ZINC000006866942 569158922 /nfs/dbraw/zinc/15/89/22/569158922.db2.gz QCFLFPXDCRIMHK-CSLYMUCUSA-N 0 0 421.563 2.300 10 0 HEAERN COc1ccc(F)cc1S(=O)(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)c1ccccc1 ZINC000065266688 569213215 /nfs/dbraw/zinc/21/32/15/569213215.db2.gz DNANUVRYZAVSPU-XIRDDKMYSA-N 0 0 404.463 2.416 10 0 HEAERN CCn1c(C)cc(C(=O)N2CCC[C@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)c1C ZINC000328603905 569417188 /nfs/dbraw/zinc/41/71/88/569417188.db2.gz HJJLHFPZCOUFAN-KRWDZBQOSA-N 0 0 413.522 2.340 10 0 HEAERN O=C(c1cccs1)N1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1 ZINC000004235905 291213515 /nfs/dbraw/zinc/21/35/15/291213515.db2.gz YHUHFCLXAMLJPJ-CYBMUJFWSA-N 0 0 420.288 2.430 10 0 biogenic HEAERN O=C(NCCS(=O)(=O)N1CCc2ccccc21)C1(c2ccccc2)CCOCC1 ZINC000042077531 526368979 /nfs/dbraw/zinc/36/89/79/526368979.db2.gz KQXIAJWTMPZWNJ-UHFFFAOYSA-N 0 0 414.527 2.244 10 0 HEAERN CC(C)CCNC(=O)c1coc(CN2CCN(C[C@@H](O)c3ccccc3)CC2)n1 ZINC000034677433 557365001 /nfs/dbraw/zinc/36/50/01/557365001.db2.gz WKQRQQSSXXKXTR-HXUWFJFHSA-N 0 0 400.523 2.302 10 0 HEAERN COC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000008534309 557793949 /nfs/dbraw/zinc/79/39/49/557793949.db2.gz PGPCCZLGZPJDTO-KCJUWKMLSA-N 0 0 408.863 2.129 10 0 HEAERN COC(=O)N1CC[C@@]23c4c5c(OC(C)=O)ccc4C[C@@H]1[C@@H]2C=C[C@H](OC(C)=O)[C@@H]3O5 ZINC000035644995 558794818 /nfs/dbraw/zinc/79/48/18/558794818.db2.gz UQNPNGYKYYOZAI-HXMMLABLSA-N 0 0 413.426 2.125 10 0 in-vitro HEAERN O=C(c1cn2ccnc(-c3ccc(F)cc3)c2n1)N1CCN(c2ncccn2)CC1 ZINC000065274474 558808959 /nfs/dbraw/zinc/80/89/59/558808959.db2.gz WEYZALSLCWIGTB-UHFFFAOYSA-N 0 0 403.421 2.288 10 0 HEAERN COc1cc(-c2nc3s/c(=C/c4cccs4)c(=O)n3n2)cc(OC)c1OC ZINC000068561502 558863313 /nfs/dbraw/zinc/86/33/13/558863313.db2.gz XWTKWFZALSOTKV-NTEUORMPSA-N 0 0 401.469 2.453 10 0 HEAERN CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(=O)N1CCCCC1 ZINC000033039601 558868623 /nfs/dbraw/zinc/86/86/23/558868623.db2.gz BUEWZCVRYLHDTG-LJQANCHMSA-N 0 0 407.536 2.277 10 0 HEAERN CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)c1 ZINC000064957812 560839758 /nfs/dbraw/zinc/83/97/58/560839758.db2.gz QRSSEQQWACLMGS-HNNXBMFYSA-N 0 0 410.927 2.274 10 0 HEAERN COC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2ccccc2N1 ZINC000021534073 568711651 /nfs/dbraw/zinc/71/16/51/568711651.db2.gz SINOVPXADRWAKI-UHFFFAOYSA-N 0 0 409.442 2.217 10 0 HEAERN COC(=O)c1ccccc1NC(=O)N1CCCN([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097097780 568713948 /nfs/dbraw/zinc/71/39/48/568713948.db2.gz MSWFPRYLMDZEHJ-LJQANCHMSA-N 0 0 414.506 2.024 10 0 HEAERN O=C(NCc1cccc(F)c1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1 ZINC000021881825 568757301 /nfs/dbraw/zinc/75/73/01/568757301.db2.gz LKMZNWCSARGQIY-UHFFFAOYSA-N 0 0 404.401 2.202 10 0 HEAERN OC[C@@H]1O[C@H](c2ccc(F)c(Cc3cc4ccccc4s3)c2)[C@@H](O)[C@H](O)[C@H]1O ZINC000669678948 569070340 /nfs/dbraw/zinc/07/03/40/569070340.db2.gz AHFWIQIYAXSLBA-JBINPLMMSA-N 0 0 404.459 2.146 10 0 HEAERN COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)C ZINC000036156569 569101595 /nfs/dbraw/zinc/10/15/95/569101595.db2.gz XQPLUMPHCDRJLY-AWEZNQCLSA-N 0 0 409.552 2.098 10 0 HEAERN CCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1 ZINC000036340187 569141511 /nfs/dbraw/zinc/14/15/11/569141511.db2.gz WXBBNBNXZFOAAO-FQEVSTJZSA-N 0 0 402.514 2.343 10 0 HEAERN CCc1ccc(NC(=O)CN2C(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000007005907 569199281 /nfs/dbraw/zinc/19/92/81/569199281.db2.gz BTUACININAFBFH-MOPGFXCFSA-N 0 0 413.499 2.295 10 0 HEAERN CN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc3oc(=O)oc3c2)C1=O ZINC000077312178 569391390 /nfs/dbraw/zinc/39/13/90/569391390.db2.gz QBWNUEJPRUVNTD-FOIQADDNSA-N 0 0 403.394 2.182 10 0 in-vitro HEAERN COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)c4cnccn4)O3)no2)cc1 ZINC000096296041 291207800 /nfs/dbraw/zinc/20/78/00/291207800.db2.gz YKTLXGHRUZACRH-HFSMHLIXSA-N 0 0 424.457 2.021 10 0 HEAERN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC(=O)NC(C)(C)C)C1 ZINC000005055041 557632003 /nfs/dbraw/zinc/63/20/03/557632003.db2.gz BCRFFXCLZOKVAL-ZIAGYGMSSA-N 0 0 423.535 2.176 10 0 HEAERN COC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000008535373 557794238 /nfs/dbraw/zinc/79/42/38/557794238.db2.gz PGPCCZLGZPJDTO-KWQFWETISA-N 0 0 408.863 2.129 10 0 HEAERN CCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OC(C)(C)C ZINC000020609449 558389293 /nfs/dbraw/zinc/38/92/93/558389293.db2.gz KJUBSVXVZIQEIA-OAQYLSRUSA-N 0 0 400.431 2.256 10 0 HEAERN COCCN1Cc2c(nc3sc(SCc4ccc(C)cc4)nn3c2=O)C1=O ZINC000015922206 558762188 /nfs/dbraw/zinc/76/21/88/558762188.db2.gz NHWHNUFBDYJIRI-UHFFFAOYSA-N 0 0 402.501 2.354 10 0 HEAERN Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)no1 ZINC000035268932 558789190 /nfs/dbraw/zinc/78/91/90/558789190.db2.gz UQBZMDAYESJVID-SLDRDFCHSA-N 0 0 421.409 2.090 10 0 HEAERN O=C(C[C@@H]1C(=O)NCCN1Cc1ccc2ccccc2c1)NCc1[nH]nc2c1CCC2 ZINC000011936393 559268776 /nfs/dbraw/zinc/26/87/76/559268776.db2.gz CZCICWOXXRRKCI-JOCHJYFZSA-N 0 0 417.513 2.059 10 0 HEAERN COCCN1C(=O)C[C@@H](CNC(=O)c2c(O)cccc2F)[C@@H]1c1cnn(C(C)C)c1 ZINC000583624111 560776512 /nfs/dbraw/zinc/77/65/12/560776512.db2.gz DPWKPGHWBCPSKI-VBKZILBWSA-N 0 0 418.469 2.275 10 0 HEAERN COc1ccc(CCNC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1OC ZINC000006749634 568458394 /nfs/dbraw/zinc/45/83/94/568458394.db2.gz AZLQCRLIYDFQOK-UHFFFAOYSA-N 0 0 406.442 2.025 10 0 HEAERN CC(C)Cn1c2nnc(CCC(=O)NCc3cccnc3)n2c2ccccc2c1=O ZINC000006803138 568459818 /nfs/dbraw/zinc/45/98/18/568459818.db2.gz WJCKBRYREGBLRD-UHFFFAOYSA-N 0 0 404.474 2.344 10 0 HEAERN Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1F ZINC000015935524 568969269 /nfs/dbraw/zinc/96/92/69/568969269.db2.gz YQDFHCODCUWUKE-UHFFFAOYSA-N 0 0 405.451 2.326 10 0 HEAERN COCCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COCC(C)C ZINC000036204713 569109559 /nfs/dbraw/zinc/10/95/59/569109559.db2.gz NBLMJVNUNNFPPI-MRXNPFEDSA-N 0 0 411.568 2.473 10 0 HEAERN CC(C)OC[C@H](O)CN1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169678568 569126008 /nfs/dbraw/zinc/12/60/08/569126008.db2.gz BVFWSNSHBRMQNB-NHCUHLMSSA-N 0 0 408.514 2.165 10 0 HEAERN O=S(=O)(c1cc(-c2nnc(C3CC3)o2)co1)N1CCN(c2ccccn2)CC1 ZINC000065246623 569205617 /nfs/dbraw/zinc/20/56/17/569205617.db2.gz BBXBXFIONCXAKN-UHFFFAOYSA-N 0 0 401.448 2.113 10 0 HEAERN CC1CCN(C(=O)c2ccc(CN3CCN(Cc4ccccn4)C(=O)C3=O)cc2)CC1 ZINC000065306547 569220545 /nfs/dbraw/zinc/22/05/45/569220545.db2.gz RUUBHQYOFIVCKQ-UHFFFAOYSA-N 0 0 420.513 2.325 10 0 HEAERN CCC(=O)N1c2ccc(S(=O)(=O)NC[C@H]3COc4ccccc4O3)cc2C[C@@H]1C ZINC000006730284 569260277 /nfs/dbraw/zinc/26/02/77/569260277.db2.gz ROWGSOHBXPMEGP-HOCLYGCPSA-N 0 0 416.499 2.493 10 0 HEAERN Cc1cc(C(=O)N2CC(=O)N(CC(C)C)C[C@@H](OCc3cccc(F)c3)C2)n(C)n1 ZINC000014755676 569410215 /nfs/dbraw/zinc/41/02/15/569410215.db2.gz DEIWHZKVLFYSFF-LJQANCHMSA-N 0 0 416.497 2.393 10 0 HEAERN C[C@@H](C(=O)N1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1)n1cnc2ccccc21 ZINC000328605242 569418009 /nfs/dbraw/zinc/41/80/09/569418009.db2.gz MTPZDSBUMVBICC-IRXDYDNUSA-N 0 0 406.490 2.228 10 0 HEAERN CS(=O)(=O)CC[C@H](C(=O)N1CCc2ccccc2C1)N1Cc2ccccc2C1=O ZINC000020531444 525132861 /nfs/dbraw/zinc/13/28/61/525132861.db2.gz NMTZPNZVTVSFIV-HXUWFJFHSA-N 0 0 412.511 2.031 10 0 HEAERN CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)n3C)C1 ZINC000006805070 557722330 /nfs/dbraw/zinc/72/23/30/557722330.db2.gz CRXFMORREWREFS-UHFFFAOYSA-N 0 0 407.854 2.448 10 0 HEAERN Cc1c[nH]c(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)n1 ZINC000011935271 558299396 /nfs/dbraw/zinc/29/93/96/558299396.db2.gz ZVQBBHDPQOOJLY-MRXNPFEDSA-N 0 0 423.439 2.086 10 0 HEAERN Cc1cccc(C)c1NC(=O)CN1CCN(C[C@@H](O)COc2ccccc2O)CC1 ZINC000022056405 558460025 /nfs/dbraw/zinc/46/00/25/558460025.db2.gz JQTKNELUBGGUKI-LJQANCHMSA-N 0 0 413.518 2.005 10 0 in-vitro HEAERN CC(C)[C@H]1NC(=O)[C@H]2CN(Cc3nc(-c4ccc(F)cc4)cs3)CCN2C1=O ZINC000014744919 558668641 /nfs/dbraw/zinc/66/86/41/558668641.db2.gz BWMCSTKOMRDLRV-SJLPKXTDSA-N 0 0 402.495 2.116 10 0 HEAERN COC(=O)c1nn(CC(F)(F)F)c(N)c1[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000725254442 559136789 /nfs/dbraw/zinc/13/67/89/559136789.db2.gz RBXTWZZSCPLWRV-VIFPVBQESA-N 0 0 408.377 2.123 10 0 HEAERN COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000118912554 559204979 /nfs/dbraw/zinc/20/49/79/559204979.db2.gz WCLZOQJNIKVXHY-UWTWAHJTSA-N 0 0 422.562 2.470 10 0 HEAERN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1O ZINC000013298754 560213834 /nfs/dbraw/zinc/21/38/34/560213834.db2.gz YVCVYCSAAZQOJI-HAFFEQERSA-N 0 0 400.383 2.106 10 0 in-vitro HEAERN COc1ccc(C(=O)N2CCC[C@@H](n3cc(C(=O)NCC(C)C)nn3)C2)c(OC)c1 ZINC000012123499 560889482 /nfs/dbraw/zinc/88/94/82/560889482.db2.gz MHKYDKHHCILAHC-OAHLLOKOSA-N 0 0 415.494 2.158 10 0 HEAERN Cc1ccc(Cc2c(C)nc3c(C(=O)NCCN4CCOCC4)cnn3c2C)cc1 ZINC000020677945 568639832 /nfs/dbraw/zinc/63/98/32/568639832.db2.gz MMHBEJQYYVDSCK-UHFFFAOYSA-N 0 0 407.518 2.307 10 0 HEAERN COc1ccc(C2=NN(C(C)=O)[C@@H](Cn3nnc4ccccc43)O2)c(OC)c1OC ZINC000021093081 568664470 /nfs/dbraw/zinc/66/44/70/568664470.db2.gz DORPFWUJBBXZCQ-QGZVFWFLSA-N 0 0 411.418 2.024 10 0 HEAERN COc1ccc(CNC(=O)Cn2c3ccccc3c3nc(=O)cc(C)n32)cc1OC ZINC000002947765 568726841 /nfs/dbraw/zinc/72/68/41/568726841.db2.gz NLBRZAUBRQGRHO-UHFFFAOYSA-N 0 0 406.442 2.291 10 0 HEAERN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1 ZINC000021707019 568744537 /nfs/dbraw/zinc/74/45/37/568744537.db2.gz GSJIDFKVXISGPN-MRXNPFEDSA-N 0 0 407.536 2.359 10 0 HEAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)Nc3ccccc3F)cc2C[C@@H]1C ZINC000006866913 569158969 /nfs/dbraw/zinc/15/89/69/569158969.db2.gz UBMYIHYTRWMJIO-ZDUSSCGKSA-N 0 0 419.478 2.382 10 0 HEAERN CC(=O)NCC(=O)N1CCC[C@@]2(C1)Nc1ccccc1NC2=NCc1ccccc1 ZINC000065259907 569210889 /nfs/dbraw/zinc/21/08/89/569210889.db2.gz QZNAFAUKKYAKCV-QHCPKHFHSA-N 0 0 405.502 2.429 10 0 HEAERN O=C(NCc1ccccn1)c1ccc(CN2CCN(C3CCCC3)C(=O)C2=O)cc1 ZINC000065306507 569220579 /nfs/dbraw/zinc/22/05/79/569220579.db2.gz BXWGUHZWSGRNQZ-UHFFFAOYSA-N 0 0 406.486 2.125 10 0 HEAERN CC(C)c1noc([C@@H](C)N2CCC[C@@H](c3n[nH]cc3C(=O)N3CCOCC3)C2)n1 ZINC000328603580 569417032 /nfs/dbraw/zinc/41/70/32/569417032.db2.gz GRLWLAMOSUKYFN-HUUCEWRRSA-N 0 0 402.499 2.329 10 0 HEAERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N1CCc2c(nc(C(C)C)n2C)C1 ZINC000328604483 569417517 /nfs/dbraw/zinc/41/75/17/569417517.db2.gz KEDYGQDRCHDJFT-JXFKEZNVSA-N 0 0 415.538 2.439 10 0 HEAERN O=C(c1nc(C2CC2)n2ccccc12)N1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328607538 569419101 /nfs/dbraw/zinc/41/91/01/569419101.db2.gz WGWJUZZMQOLYMY-QGZVFWFLSA-N 0 0 418.501 2.456 10 0 HEAERN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)NC[C@@H]3CCCO3)cc21 ZINC000040450303 521155569 /nfs/dbraw/zinc/15/55/69/521155569.db2.gz UXTSVGDMMCXFOL-LBPRGKRZSA-N 0 0 417.325 2.206 10 0 HEAERN COc1ccc(NC(=O)Cn2cnc3c(nnn3Cc3cccc(Cl)c3)c2=O)cc1 ZINC000040478045 524532457 /nfs/dbraw/zinc/53/24/57/524532457.db2.gz AGHCXKQTVGEIIA-UHFFFAOYSA-N 0 0 424.848 2.337 10 0 HEAERN O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000032901058 526944865 /nfs/dbraw/zinc/94/48/65/526944865.db2.gz RAERNTIBPBQJIR-GOEBONIOSA-N 0 0 402.472 2.167 10 0 HEAERN O=c1ncc2c(cnn2[C@H]2CCS(=O)(=O)C2)n1Cc1ccc(Cl)c(Cl)c1 ZINC000032642406 527496484 /nfs/dbraw/zinc/49/64/84/527496484.db2.gz ZNMBREUCPWAQAV-NSHDSACASA-N 0 0 413.286 2.308 10 0 HEAERN COCCN(C)c1cnn([C@@H]2CCCN(C(=O)[C@@H](C)c3cccs3)C2)c(=O)c1 ZINC000583621455 560776932 /nfs/dbraw/zinc/77/69/32/560776932.db2.gz MTWXMLUTXUMGFN-JKSUJKDBSA-N 0 0 404.536 2.355 10 0 HEAERN Cc1cc2c(ncnc2NC[C@H]2CCn3ncc(C(=O)N4CCOCC4)c3C2)s1 ZINC000583622942 560777566 /nfs/dbraw/zinc/77/75/66/560777566.db2.gz IVRKQMWWTHNCOV-AWEZNQCLSA-N 0 0 412.519 2.343 10 0 HEAERN CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2n2nnc(-c3ccccc3)c2N)O1 ZINC000048546819 568442877 /nfs/dbraw/zinc/44/28/77/568442877.db2.gz AJMPZJYSZUVACZ-YXROGFHTSA-N 0 0 402.451 2.096 10 0 HEAERN CCOC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2cccc(F)c2)CC1 ZINC000036340186 569141493 /nfs/dbraw/zinc/14/14/93/569141493.db2.gz WXBBNBNXZFOAAO-HXUWFJFHSA-N 0 0 402.514 2.343 10 0 HEAERN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccccc3)ccc21 ZINC000004971699 569255658 /nfs/dbraw/zinc/25/56/58/569255658.db2.gz PIBOMFWMGQPOOH-UHFFFAOYSA-N 0 0 400.500 2.466 10 0 HEAERN CC(=O)N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@]3(O)[C@@]12C)C(C)C ZINC000036378985 291203011 /nfs/dbraw/zinc/20/30/11/291203011.db2.gz DFGYGTWTXGTQIC-FIOCPMRGSA-N 0 0 407.507 2.119 10 0 biogenic HEAERN CN(C)c1ccc(C(=O)N2CCN3C(=O)N(CCc4cccs4)C(=O)[C@H]3C2)cc1 ZINC000005397167 291204915 /nfs/dbraw/zinc/20/49/15/291204915.db2.gz HSQUQDVQDLYIMO-GOSISDBHSA-N 0 0 412.515 2.145 10 0 biogenic HEAERN O=C(Cn1cc(NC(=O)c2ccsc2)cn1)N1CCN(c2ccccc2)C(=O)C1 ZINC000012132186 132354511 /nfs/dbraw/zinc/35/45/11/132354511.db2.gz OAJRNSYHAXBTEF-UHFFFAOYSA-N 0 0 409.471 2.072 10 0 HEAERN COc1cccc(C(=O)NCCNC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 ZINC000032796044 525818059 /nfs/dbraw/zinc/81/80/59/525818059.db2.gz OQPDZPMVOPCVKK-HNNXBMFYSA-N 0 0 415.877 2.248 10 0 HEAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)NC1CCCCC1 ZINC000005054975 557631975 /nfs/dbraw/zinc/63/19/75/557631975.db2.gz DBRVIGWQSBKEDR-UHFFFAOYSA-N 0 0 421.519 2.218 10 0 HEAERN COc1ccc(CNC(=O)CCC(=O)NCc2ccc(OC)c(OC)c2)cc1OC ZINC000005514365 557659025 /nfs/dbraw/zinc/65/90/25/557659025.db2.gz QENULTZFHDSBTJ-UHFFFAOYSA-N 0 0 416.474 2.434 10 0 HEAERN Cc1c[nH]c(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2cccc(C(F)(F)F)c2)n1 ZINC000011935270 558299482 /nfs/dbraw/zinc/29/94/82/558299482.db2.gz ZVQBBHDPQOOJLY-INIZCTEOSA-N 0 0 423.439 2.086 10 0 HEAERN CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(N1CCN(C)CC1)C(F)(F)F ZINC000020609048 558389170 /nfs/dbraw/zinc/38/91/70/558389170.db2.gz PDVHCYULEFLPPO-INIZCTEOSA-N 0 0 407.820 2.139 10 0 HEAERN CC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000020463436 560092965 /nfs/dbraw/zinc/09/29/65/560092965.db2.gz UNGDLNMOEZSIPZ-OALUTQOASA-N 0 0 417.554 2.125 10 0 biogenic HEAERN C[C@@H](NC(=O)N1CCC[C@H](c2n[nH]cc2C(=O)N(C)C)C1)c1nc(C(C)(C)C)no1 ZINC000583615907 560776271 /nfs/dbraw/zinc/77/62/71/560776271.db2.gz MXEIAHVCRUBVSY-OLZOCXBDSA-N 0 0 417.514 2.442 10 0 HEAERN O=C(NCCc1cccs1)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2 ZINC000583622088 560777480 /nfs/dbraw/zinc/77/74/80/560777480.db2.gz KLPSSAQIKRNJCC-OAHLLOKOSA-N 0 0 409.515 2.305 10 0 HEAERN Cc1ccccc1C(=O)[C@H](O)[C@H]1O[C@](O)(Cl)C[C@@]1(O)C(=O)c1ccccc1C ZINC000040448565 568443294 /nfs/dbraw/zinc/44/32/94/568443294.db2.gz LUEQEPLOOLZFFL-KCLUMXDGSA-N 0 0 404.846 2.135 10 0 HEAERN C[C@@]12[C@@H](c3ccc(=O)oc3)CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C(=O)[C@@H]2O ZINC000031559729 568504264 /nfs/dbraw/zinc/50/42/64/568504264.db2.gz SOGONHOGEFLVPE-BHZHDSHXSA-N 0 0 416.514 2.392 10 0 HEAERN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)cc1 ZINC000021707020 568744552 /nfs/dbraw/zinc/74/45/52/568744552.db2.gz GSJIDFKVXISGPN-INIZCTEOSA-N 0 0 407.536 2.359 10 0 HEAERN O=C(NC[C@@H]1CCCO1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccccc2F)CC1 ZINC000036253914 569120156 /nfs/dbraw/zinc/12/01/56/569120156.db2.gz AIKUSBXNAQOFBT-RXVVDRJESA-N 0 0 417.525 2.438 10 0 HEAERN O=C(c1cccc2ccccc21)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1 ZINC000328604849 569417652 /nfs/dbraw/zinc/41/76/52/569417652.db2.gz LLFMIBICLFJJIF-QUCCMNQESA-N 0 0 418.497 2.445 10 0 HEAERN COC(=O)c1sccc1CN1CCC[C@@H](c2n[nH]cc2C(=O)N2CCOCC2)C1 ZINC000328607095 569418652 /nfs/dbraw/zinc/41/86/52/569418652.db2.gz UMFNJUDSYRAVQF-CQSZACIVSA-N 0 0 418.519 2.110 10 0 HEAERN