smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C=C1CS/C(=N\c2ccccc2)c2c(c(C#N)c3ccccn32)N1 ZINC000032603881 520399841 /nfs/dbraw/zinc/39/98/41/520399841.db2.gz LCQCWZBUXDEOSX-FDXFHYOPSA-N 0 0 402.479 4.495 10 30 HIEERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc(Cl)c1Cl ZINC000022057511 520494069 /nfs/dbraw/zinc/49/40/69/520494069.db2.gz RZOPKQWAEXIRCY-KRWDZBQOSA-N 0 0 423.296 4.248 10 30 in-vitro HIEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cccc(Cl)c3Cl)c2C)C1=O ZINC000038206702 522871387 /nfs/dbraw/zinc/87/13/87/522871387.db2.gz BYAUPCVFVJCQOO-OQLLNIDSSA-N 0 0 405.281 4.361 10 30 HIEERN Cc1ccccc1C(=O)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309825 525047273 /nfs/dbraw/zinc/04/72/73/525047273.db2.gz DTVRONVZRHGGLS-XMMPIXPASA-N 0 0 403.530 4.244 10 30 HIEERN COc1ccc(/N=C2/S/C(=C/c3cc(Br)ccc3O)C(=O)N2C)cc1 ZINC000033294007 523467103 /nfs/dbraw/zinc/46/71/03/523467103.db2.gz DEBSUTWVPDQIKN-WOLOTKMDSA-N 0 0 419.300 4.397 10 30 HIEERN CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000027525720 526227218 /nfs/dbraw/zinc/22/72/18/526227218.db2.gz FSGIJFXUWAMXQH-OEAKJJBVSA-N 0 0 408.527 4.119 10 30 HIEERN Cc1cc(N2CCN(CCC#N)CC2)c(F)cc1C(C)N=Nc1c(F)cccc1F ZINC000020344572 558356323 /nfs/dbraw/zinc/35/63/23/558356323.db2.gz BWKVJRASSQCCRL-YUMHPJSZSA-N 0 0 415.463 4.284 10 30 HIEERN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000016609022 558796601 /nfs/dbraw/zinc/79/66/01/558796601.db2.gz DTJYQSRXWINZDR-LYLVPTPKSA-N 0 0 410.495 4.009 10 30 HIEERN Cc1c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2n1C[C@H]1CO1 ZINC000004901312 559199650 /nfs/dbraw/zinc/19/96/50/559199650.db2.gz CRBBTNNHQPKMBA-FQEVSTJZSA-N 0 0 422.550 4.135 10 30 HIEERN COc1ccccc1-n1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1ccc(Cl)nc1 ZINC000328602567 569416562 /nfs/dbraw/zinc/41/65/62/569416562.db2.gz CCVJNCOPNIDGIN-YWZLYKJASA-N 0 0 412.877 4.164 10 30 HIEERN O=C(NCc1cc(=O)[nH]c2ccccc12)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328606988 569418694 /nfs/dbraw/zinc/41/86/94/569418694.db2.gz UKZMIYHVTXPIMU-NZQKXSOJSA-N 0 0 414.465 4.360 10 30 HIEERN C=CCN(CC=C)C(=O)c1nn(-c2ccccn2)c2nccc(-c3cccs3)c12 ZINC000025144144 518769180 /nfs/dbraw/zinc/76/91/80/518769180.db2.gz KMEIEDCLGBIUMS-UHFFFAOYSA-N 0 0 401.495 4.358 10 30 HIEERN CCc1nn2c(/C=N/NC(=S)NCc3ccccc3)c(-c3ccccc3)nc2s1 ZINC000041074151 522704290 /nfs/dbraw/zinc/70/42/90/522704290.db2.gz NZKZZQRTRRDESM-OEAKJJBVSA-N 0 0 420.567 4.018 10 30 HIEERN Cc1ccsc1C(=O)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309774 525821330 /nfs/dbraw/zinc/82/13/30/525821330.db2.gz VIABKEKNVJMCAX-QFIPXVFZSA-N 0 0 409.559 4.305 10 30 HIEERN COc1cc(CNC(C)=C/N=C2/N=C(Nc3ccccc3)S2)cc(OC)c1OC ZINC000020157140 558342342 /nfs/dbraw/zinc/34/23/42/558342342.db2.gz YZUIXRCUPSZQNN-OWBHPGMISA-N 0 0 412.515 4.234 10 30 HIEERN CCCCCCCCCCCCCCCC(=O)NCCC[N+]([O-])(CCO)CCO ZINC000111406762 717148286 /nfs/dbraw/zinc/14/82/86/717148286.db2.gz FIUMCQDPWSKKHO-UHFFFAOYSA-N 0 0 416.647 4.273 10 30 HIEERN CCCCCCCCCCCC[N+]1([O-])CCOCCOCCOCCOCC1 ZINC000111446306 717148548 /nfs/dbraw/zinc/14/85/48/717148548.db2.gz BNHTVBBNSUAPFY-UHFFFAOYSA-N 0 0 403.604 4.302 10 30 HIEERN C#CCN(C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc(C)c(C)c2)cc1 ZINC000023336476 518252502 /nfs/dbraw/zinc/25/25/02/518252502.db2.gz DZSDFEBCYBARMM-UHFFFAOYSA-N 0 0 415.493 4.038 10 30 HIEERN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCC=O)C(=O)OCc1ccccc1 ZINC000095080451 518797730 /nfs/dbraw/zinc/79/77/30/518797730.db2.gz MTIFZHHXZBCEMJ-KRWDZBQOSA-N 0 0 421.490 4.250 10 30 HIEERN C=CCn1c(Cc2ccccc2CC)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000041124436 519193924 /nfs/dbraw/zinc/19/39/24/519193924.db2.gz ZAOUMTHRDVATSN-UHFFFAOYSA-N 0 0 422.554 4.357 10 30 HIEERN CC(C)n1cc([C@H]2OCC[C@@H]2C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)cn1 ZINC000328608100 569419236 /nfs/dbraw/zinc/41/92/36/569419236.db2.gz XYWPHEATXURLOZ-LEWJYISDSA-N 0 0 419.485 4.477 10 30 HIEERN CCCCCCCCCCCC[N+](C)(C)CCN(CCCS(=O)(=O)[O-])C(C)=O ZINC000080233054 717135426 /nfs/dbraw/zinc/13/54/26/717135426.db2.gz XTLJEWGAPAQKPI-UHFFFAOYSA-O 0 0 421.668 4.110 10 30 HIEERN CC(C)(C)OC(=O)NCCO/N=C(\CCCCO)c1ccc(C(F)(F)F)cc1 ZINC000022052702 518832428 /nfs/dbraw/zinc/83/24/28/518832428.db2.gz GZQGJPRJLRYOTB-LFVJCYFKSA-N 0 0 404.429 4.113 10 30 in-vitro HIEERN COc1cc(/C=C2/S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc(OC)c1O ZINC000033313249 521952219 /nfs/dbraw/zinc/95/22/19/521952219.db2.gz JEPRIOUQQZUPMN-LZYBPNLTSA-N 0 0 404.875 4.263 10 30 HIEERN C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000016609024 558796648 /nfs/dbraw/zinc/79/66/48/558796648.db2.gz DTJYQSRXWINZDR-DCBSDEPNSA-N 0 0 410.495 4.009 10 30 HIEERN O=C1C=C/C(=N\S(=O)(=O)c2ccccc2)C=C1Sc1nc2ccccc2s1 ZINC000102629341 560818538 /nfs/dbraw/zinc/81/85/38/560818538.db2.gz MPWNERAJIJOYII-FYJGNVAPSA-N 0 0 412.517 4.241 10 30 HIEERN C=CCn1c(COc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1 ZINC000032611966 519189090 /nfs/dbraw/zinc/18/90/90/519189090.db2.gz YZSFITIICFUGFR-UHFFFAOYSA-N 0 0 414.918 4.427 10 30 HIEERN C=CCn1c(SCc2cccs2)nnc(Nc2ccc(OCC)cc2)c1=O ZINC000028538821 519244922 /nfs/dbraw/zinc/24/49/22/519244922.db2.gz GJFSNPHFSSJMDU-UHFFFAOYSA-N 0 0 400.529 4.320 10 30 HIEERN COc1ccc(/C=N\n2cnnc2SCc2ccccc2)cc1Br ZINC000000940337 523461074 /nfs/dbraw/zinc/46/10/74/523461074.db2.gz LRYOTCACIFJCQV-JMIUGGIZSA-N 0 0 403.305 4.224 10 30 HIEERN Cc1ccc([S@](C)(=O)=N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)cc1 ZINC000100301883 526092963 /nfs/dbraw/zinc/09/29/63/526092963.db2.gz NNWLDNMONHJSRI-ZHKVRBCESA-N 0 0 401.431 4.411 10 30 HIEERN CSc1nnc(NC(=O)c2cc(Br)c(Br)s2)s1 ZINC000027912484 526226852 /nfs/dbraw/zinc/22/68/52/526226852.db2.gz WDVHANKYGRAMPC-UHFFFAOYSA-N 0 0 415.157 4.483 10 30 HIEERN C/C(=N\NC(=S)Nc1ccc(F)cc1F)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000020159581 558342611 /nfs/dbraw/zinc/34/26/11/558342611.db2.gz RJQDJTUOGKVWFZ-YCPBAFNGSA-N 0 0 416.375 4.176 10 30 HIEERN Cc1ccc(S(=O)(=O)N2CC(N=Nc3c(Cl)cc(Cl)cc3Cl)C2)cc1 ZINC000020368079 558358806 /nfs/dbraw/zinc/35/88/06/558358806.db2.gz AIPVMLWOLFZNTG-UHFFFAOYSA-N 0 0 418.733 4.428 10 30 HIEERN Cc1cc2c(cc1O)CCC/C2=N/OC(=O)c1ccccc1I ZINC000103626122 559156492 /nfs/dbraw/zinc/15/64/92/559156492.db2.gz WBEKIGNSMZMIBT-SILNSSARSA-N 0 0 421.234 4.203 10 30 HIEERN O=C(NCc1ccnc(OCC2CC2)c1)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328606481 569418415 /nfs/dbraw/zinc/41/84/15/569418415.db2.gz RSGZBWJBPDPNMF-JTHBVZDNSA-N 0 0 418.497 4.290 10 30 HIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000009443181 520799159 /nfs/dbraw/zinc/79/91/59/520799159.db2.gz CRGVQZPIHPMWMK-DEDYPNTBSA-N 0 0 424.910 4.115 10 30 HIEERN CCOc1ccc(/N=C2/S/C(=C/c3ccc(C(=O)OC)cc3)C(=O)N2CC)cc1 ZINC000033293825 520859302 /nfs/dbraw/zinc/85/93/02/520859302.db2.gz NBZOESCPMYMBRW-OEEVFVCYSA-N 0 0 410.495 4.496 10 30 HIEERN COc1cc(CN=Nc2nc3ccccc3nc2Cl)cc(Br)c1O ZINC000032501693 521996054 /nfs/dbraw/zinc/99/60/54/521996054.db2.gz DZWCILPTWDLKFQ-UFWORHAWSA-N 0 0 407.655 4.206 10 30 HIEERN COc1ccc(C[S@@](=O)C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1 ZINC000034377674 524160335 /nfs/dbraw/zinc/16/03/35/524160335.db2.gz SFXGKNBNDTZBEW-HXHYHFERSA-N 0 0 415.298 4.282 10 30 HIEERN O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1/N=C/c1ccc(Br)cc1 ZINC000009373402 527127788 /nfs/dbraw/zinc/12/77/88/527127788.db2.gz LZWIUWYLJIASGU-UFFVCSGVSA-N 0 0 424.210 4.141 10 30 HIEERN O=S(=O)(NN=Cc1cccc(OCc2ccc(Cl)cc2)c1)c1ccccc1 ZINC000252609036 559278667 /nfs/dbraw/zinc/27/86/67/559278667.db2.gz HPNMQUUYHMGBGX-UHFFFAOYSA-N 0 0 400.887 4.231 10 30 HIEERN CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000003098487 569363370 /nfs/dbraw/zinc/36/33/70/569363370.db2.gz YLQKYGMNURXUHM-QFIPXVFZSA-N 0 0 418.449 4.306 10 30 HIEERN CCCCC(=O)NC1(C(=O)NCc2ccc(-c3ccccc3C#N)cc2)CCCC1 ZINC000077286213 569391276 /nfs/dbraw/zinc/39/12/76/569391276.db2.gz YRCWDKATYITJDZ-UHFFFAOYSA-N 0 0 403.526 4.461 10 30 in-vitro HIEERN C[C@@H](NC(=O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2 ZINC000328604478 569417475 /nfs/dbraw/zinc/41/74/75/569417475.db2.gz KDBLJCZCSRCFFI-QOEFQVSFSA-N 0 0 405.454 4.396 10 30 HIEERN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)Nc4ccccc4)C2)C3)c1 ZINC000005397103 291269122 /nfs/dbraw/zinc/26/91/22/291269122.db2.gz OEWHWWMFPQUBNR-AZUAARDMSA-N 0 0 410.477 4.038 10 30 HIEERN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccccc2CC)c1=O ZINC000028538010 519241553 /nfs/dbraw/zinc/24/15/53/519241553.db2.gz SQWPBXVMXCJMMV-UHFFFAOYSA-N 0 0 408.527 4.431 10 30 HIEERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc(Cl)c1Cl ZINC000022057507 520493798 /nfs/dbraw/zinc/49/37/98/520493798.db2.gz RZOPKQWAEXIRCY-QGZVFWFLSA-N 0 0 423.296 4.248 10 30 in-vitro HIEERN COc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(C#N)cc2)cc1[N+](=O)[O-] ZINC000012649242 523547134 /nfs/dbraw/zinc/54/71/34/523547134.db2.gz YCWANSQJCIQAGY-YYDJUVGSSA-N 0 0 412.405 4.082 10 30 HIEERN N#CCSc1nc2cc(C(=O)NC3CCCCC3)ccc2c(=O)n1-c1ccccc1 ZINC000009775337 526479382 /nfs/dbraw/zinc/47/93/82/526479382.db2.gz VDYJJTJFHGDOGC-UHFFFAOYSA-N 0 0 418.522 4.064 10 30 HIEERN N#Cc1cccc(C(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1 ZINC000034812552 568828403 /nfs/dbraw/zinc/82/84/03/568828403.db2.gz CHHDGEAXPWAOGI-UHFFFAOYSA-N 0 0 408.461 4.200 10 30 HIEERN C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(C)cc2)c1=O ZINC000028538812 519240804 /nfs/dbraw/zinc/24/08/04/519240804.db2.gz MGLFGRZHPLKDJZ-UHFFFAOYSA-N 0 0 424.526 4.186 10 30 HIEERN COc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC ZINC000012572285 523461900 /nfs/dbraw/zinc/46/19/00/523461900.db2.gz XMHMMTCMRMVLPE-JLPGSUDCSA-N 0 0 422.506 4.206 10 30 HIEERN CN(CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C(=O)C(F)(F)F ZINC000022067261 568764576 /nfs/dbraw/zinc/76/45/76/568764576.db2.gz AIVUSJIHPDCSPS-FQEVSTJZSA-N 0 0 406.379 4.272 10 30 in-vitro HIEERN OC(COCCCC(F)(F)C(F)(F)F)COCCCC(F)(F)C(F)(F)F ZINC000103537729 568937410 /nfs/dbraw/zinc/93/74/10/568937410.db2.gz YYXIMSOZWQMKCY-UHFFFAOYSA-N 0 0 412.264 4.336 10 30 HIEERN C[C@H](NC(=O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2 ZINC000328604479 569417520 /nfs/dbraw/zinc/41/75/20/569417520.db2.gz KDBLJCZCSRCFFI-WQFQCULDSA-N 0 0 405.454 4.396 10 30 HIEERN C=CCn1c(SCc2ccccc2C(=O)NCC(C)C)nnc1-c1cccnc1 ZINC000096289625 519244956 /nfs/dbraw/zinc/24/49/56/519244956.db2.gz XWERZUPMDGFOIF-UHFFFAOYSA-N 0 0 407.543 4.204 10 30 HIEERN COCOc1ccccc1C1(C#N)CCN(CCCC(=O)c2ccc(F)cc2)CC1 ZINC000033867881 522160824 /nfs/dbraw/zinc/16/08/24/522160824.db2.gz UWAXNZMBFPUESD-UHFFFAOYSA-N 0 0 410.489 4.329 10 30 HIEERN COc1ccc(-c2nnc(S/C(=N\Nc3ccc(Cl)cc3)C(C)=O)n2C)cc1 ZINC000102659900 523256808 /nfs/dbraw/zinc/25/68/08/523256808.db2.gz VPMMPXRWLYMWBA-NKFKGCMQSA-N 0 0 415.906 4.251 10 30 HIEERN Oc1ccccc1C=NNc1nnc(SCc2cccc(Br)c2)[nH]1 ZINC000006335814 557699534 /nfs/dbraw/zinc/69/95/34/557699534.db2.gz GZVABLYCQJMHPZ-GIJQJNRQSA-N 0 0 404.293 4.011 10 30 HIEERN COCCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253495717 559280770 /nfs/dbraw/zinc/28/07/70/559280770.db2.gz OREFKOOOKDLHJU-UYKJOFPWSA-N 0 0 416.558 4.234 10 30 HIEERN N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CC[C@@H](c1ccccc1)C2 ZINC000005741150 560868966 /nfs/dbraw/zinc/86/89/66/560868966.db2.gz HFALTAZRMPDHFM-OAHLLOKOSA-N 0 0 406.536 4.413 10 30 HIEERN CC(C)(C)N=C1Nc2ccccc2N[C@]12CCCN(C(=O)c1ccc3[nH]cnc3c1)C2 ZINC000097112032 568713933 /nfs/dbraw/zinc/71/39/33/568713933.db2.gz TZWREXDEYXJPGB-DEOSSOPVSA-N 0 0 416.529 4.272 10 30 HIEERN Cn1cc([C@H]2[C@H](CNC(=O)C(C)(C)c3cccc(F)c3)CC(=O)N2C(C)(C)C)cn1 ZINC000328605625 569418156 /nfs/dbraw/zinc/41/81/56/569418156.db2.gz OFVZJXBNEADIHI-MGPUTAFESA-N 0 0 414.525 4.182 10 30 HIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000012601172 520798088 /nfs/dbraw/zinc/79/80/88/520798088.db2.gz DZSOPJYTEGKFJI-DEDYPNTBSA-N 0 0 424.910 4.115 10 30 HIEERN C[C@H](C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F ZINC000328603179 569416867 /nfs/dbraw/zinc/41/68/67/569416867.db2.gz FIPPONQZWKICSY-AUSJPIAWSA-N 0 0 400.498 4.008 10 30 HIEERN CSc1ccccc1CC(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 ZINC000328606083 569418342 /nfs/dbraw/zinc/41/83/42/569418342.db2.gz QJFHJEGLESYYIL-HRAATJIYSA-N 0 0 414.575 4.029 10 30 HIEERN C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 ZINC000226335984 518293654 /nfs/dbraw/zinc/29/36/54/518293654.db2.gz JLBGEWPGBVQMHJ-RMKNXTFCSA-N 0 0 419.246 4.365 10 30 HIEERN C=CCNC(=O)C1(c2ccc(NC(=O)c3ccc(Br)cc3)cc2)CCC1 ZINC000013350772 518882570 /nfs/dbraw/zinc/88/25/70/518882570.db2.gz XSEPDBGHRYUWAZ-UHFFFAOYSA-N 0 0 413.315 4.425 10 30 HIEERN COc1ccc(NC(=O)c2ccc(CO/N=C/c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000023080209 524633685 /nfs/dbraw/zinc/63/36/85/524633685.db2.gz WLVGADFJXYFKOU-OEAKJJBVSA-N 0 0 405.410 4.406 10 30 HIEERN Cc1cc(C(=O)ONC(=N)c2cccc(C(F)(F)F)c2)nn1Cc1ccc(C)cc1 ZINC000004394924 557551772 /nfs/dbraw/zinc/55/17/72/557551772.db2.gz RMWQZKYRWRMVPM-UHFFFAOYSA-N 0 0 416.403 4.044 10 30 HIEERN Clc1ccc(OCCOc2ccc(Br)cc2)c(C=Nc2nc[nH]n2)c1 ZINC000100392705 559134745 /nfs/dbraw/zinc/13/47/45/559134745.db2.gz KTINXZMIYHGFPL-KEBDBYFISA-N 0 0 421.682 4.429 10 30 HIEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)c1cccc(OC(F)F)c1 ZINC000328604285 569417366 /nfs/dbraw/zinc/41/73/66/569417366.db2.gz JGLWZLQKGCEYBS-FNHZYXHNSA-N 0 0 423.460 4.316 10 30 HIEERN COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC ZINC000100037086 523455389 /nfs/dbraw/zinc/45/53/89/523455389.db2.gz QRVONFSBZDTOAV-CJLVFECKSA-N 0 0 402.516 4.019 10 30 HIEERN COc1ccc(C(=O)/C=C/c2cc(OC)c(OC(=O)c3ccco3)c(OC)c2)cc1 ZINC000028627889 523537973 /nfs/dbraw/zinc/53/79/73/523537973.db2.gz NIQOXIFGTJYDFT-IZZDOVSWSA-N 0 0 408.406 4.421 10 30 HIEERN C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1F ZINC000002727935 557371103 /nfs/dbraw/zinc/37/11/03/557371103.db2.gz NCFZARIGTDEOAW-BJUXRVGASA-N 0 0 401.438 4.111 10 30 HIEERN Cc1csc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)n1 ZINC000103623433 559156514 /nfs/dbraw/zinc/15/65/14/559156514.db2.gz XUPOMJNKJMQCSC-UHFFFAOYSA-N 0 0 422.219 4.288 10 30 HIEERN C[C@H](NC(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1nnnn1-c1ccccc1 ZINC000328603867 569417058 /nfs/dbraw/zinc/41/70/58/569417058.db2.gz HHITZPCUOWRSHI-HOSQHVHZSA-N 0 0 403.486 4.199 10 30 HIEERN Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@H]2C[C@@H]3C=C[C@H]2C3)c(=O)c1C#N ZINC000004389137 558484002 /nfs/dbraw/zinc/48/40/02/558484002.db2.gz CKSAFCUXSDIHET-VMUZPSFQSA-N 0 0 414.534 4.368 10 30 HIEERN Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000103623397 559156486 /nfs/dbraw/zinc/15/64/86/559156486.db2.gz UUPOCJSNLLMIND-UHFFFAOYSA-N 0 0 410.208 4.494 10 30 HIEERN COCCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914511 559205321 /nfs/dbraw/zinc/20/53/21/559205321.db2.gz OREFKOOOKDLHJU-LMCOEVNYSA-N 0 0 416.558 4.234 10 30 HIEERN C[C@@H](NC(=O)[C@H]1C[C@@]12CC(C)(C)Oc1ccccc12)c1nnnn1-c1ccccc1 ZINC000328603873 569417235 /nfs/dbraw/zinc/41/72/35/569417235.db2.gz HHITZPCUOWRSHI-YLEKAMJDSA-N 0 0 403.486 4.199 10 30 HIEERN C=CCn1c(COc2ccc(OCC)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000032611968 519186845 /nfs/dbraw/zinc/18/68/45/519186845.db2.gz HXXOXLFLGFRINS-UHFFFAOYSA-N 0 0 424.526 4.173 10 30 HIEERN CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1 ZINC000038611156 519756035 /nfs/dbraw/zinc/75/60/35/519756035.db2.gz KJMUBSSUUPGGDY-WCWDXBQESA-N 0 0 406.402 4.165 10 30 HIEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)cc2Cl)nc1 ZINC000097991975 520796229 /nfs/dbraw/zinc/79/62/29/520796229.db2.gz IBKDGZLUGPPCOK-MTJSOVHGSA-N 0 0 415.346 4.255 10 30 HIEERN COc1cccc(/C=C2/S/C(=N/C(C)=O)NC2=O)c1OCc1ccccc1Cl ZINC000033296105 525765125 /nfs/dbraw/zinc/76/51/25/525765125.db2.gz CMOPPRDAGIRDES-LICLKQGHSA-N 0 0 416.886 4.034 10 30 HIEERN O=C(ON1C(=O)CCC1=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 ZINC000002576415 557357749 /nfs/dbraw/zinc/35/77/49/557357749.db2.gz RLMHCXLFADTAHG-UHFFFAOYSA-N 0 0 423.428 4.185 10 30 in-vitro HIEERN CCOc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccccc2CC)cc1 ZINC000046127939 568428917 /nfs/dbraw/zinc/42/89/17/568428917.db2.gz WBOXFWCQVUKISF-UHFFFAOYSA-N 0 0 402.498 4.441 10 30 HIEERN Cc1ccccc1C(=O)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309826 568724152 /nfs/dbraw/zinc/72/41/52/568724152.db2.gz DTVRONVZRHGGLS-DEOSSOPVSA-N 0 0 403.530 4.244 10 30 HIEERN C[C@@H](C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1)c1ccccc1F ZINC000328603180 569416907 /nfs/dbraw/zinc/41/69/07/569416907.db2.gz FIPPONQZWKICSY-QEEYODRMSA-N 0 0 400.498 4.008 10 30 HIEERN C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 ZINC000057401472 518857847 /nfs/dbraw/zinc/85/78/47/518857847.db2.gz WKXQHYRKZZYQMW-UHFFFAOYSA-N 0 0 414.918 4.262 10 30 HIEERN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2)CCC1 ZINC000033277513 518885005 /nfs/dbraw/zinc/88/50/05/518885005.db2.gz JHZYYSMWBBQDBK-UHFFFAOYSA-N 0 0 412.555 4.164 10 30 HIEERN C=CCNC(=O)c1nc2c(c(C)c(C)n2-c2cccc(Cl)c2)c(N2CCCC2)n1 ZINC000033279936 518946636 /nfs/dbraw/zinc/94/66/36/518946636.db2.gz FNKYWZOIZRZXRP-UHFFFAOYSA-N 0 0 409.921 4.207 10 30 HIEERN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1CC ZINC000041124427 519218572 /nfs/dbraw/zinc/21/85/72/519218572.db2.gz IWDDEZVDSOGCQM-UHFFFAOYSA-N 0 0 408.527 4.433 10 30 HIEERN Clc1ccc(CSc2nnc3n(/N=C/c4cccs4)cnn23)c(Cl)c1 ZINC000005716306 557670229 /nfs/dbraw/zinc/67/02/29/557670229.db2.gz JPOLWOXLYZRDLQ-CNHKJKLMSA-N 0 0 409.327 4.469 10 30 HIEERN Cc1c(C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2n1C[C@@H]1CO1 ZINC000004901302 559199654 /nfs/dbraw/zinc/19/96/54/559199654.db2.gz CRBBTNNHQPKMBA-HXUWFJFHSA-N 0 0 422.550 4.135 10 30 HIEERN O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)F ZINC000103542831 568937539 /nfs/dbraw/zinc/93/75/39/568937539.db2.gz ABKMBSJLQRYJPD-UHFFFAOYSA-N 0 0 410.101 4.236 10 30 HIEERN C=CC(=O)OC(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000103707489 518682465 /nfs/dbraw/zinc/68/24/65/518682465.db2.gz HUUZXARIESBCKH-UHFFFAOYSA-N 0 0 402.106 4.207 10 30 HIEERN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCc2ccco2)cc1 ZINC000037558307 518903122 /nfs/dbraw/zinc/90/31/22/518903122.db2.gz IFEUKYNAZUJEAE-UHFFFAOYSA-N 0 0 417.509 4.349 10 30 HIEERN Cc1ccc(C2=NN(CCO)C(=Nc3ccc(OC(F)(F)F)cc3)SC2)cc1 ZINC000254491063 524232909 /nfs/dbraw/zinc/23/29/09/524232909.db2.gz CZPHTHBMQQTDLA-UHFFFAOYSA-N 0 0 409.433 4.327 10 30 HIEERN COCCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118914510 559205335 /nfs/dbraw/zinc/20/53/35/559205335.db2.gz OREFKOOOKDLHJU-PQRZRFOTSA-N 0 0 416.558 4.234 10 30 HIEERN O=C(NCCc1cc(F)cc2c1OCOC2)[C@H]1C[C@@]12CCOc1ccc(F)cc12 ZINC000328602153 569416468 /nfs/dbraw/zinc/41/64/68/569416468.db2.gz ANBZLWGYQNTKHL-XMSQKQJNSA-N 0 0 401.409 4.071 10 30 HIEERN COc1cc(OC)c(/C=N\NC(=S)Nc2ccc(C)cc2)cc1Br ZINC000035003546 522788380 /nfs/dbraw/zinc/78/83/80/522788380.db2.gz FASKCNWOTKDWGU-GRSHGNNSSA-N 0 0 408.321 4.095 10 30 HIEERN C=CCn1c(C(=O)N2CCN(c3ccccc3OC)CC2)cc2c1cccc2OCC ZINC000006724413 569100148 /nfs/dbraw/zinc/10/01/48/569100148.db2.gz GEDKJFZZTTWVLY-UHFFFAOYSA-N 0 0 419.525 4.197 10 30 HIEERN CCOC(=O)c1csc(CNC(=O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)n1 ZINC000328604260 569417375 /nfs/dbraw/zinc/41/73/75/569417375.db2.gz JDXUEIKKLNAIKW-BTYIYWSLSA-N 0 0 400.500 4.134 10 30 HIEERN C=CCOC(=O)c1ccc(OCc2ccc(I)cc2)c(OC)c1 ZINC000226360877 518978954 /nfs/dbraw/zinc/97/89/54/518978954.db2.gz HNTDOWFHEZKYJW-UHFFFAOYSA-N 0 0 424.234 4.222 10 30 HIEERN CC(C)(C)NC(=O)CSc1nnc(NN=Cc2cccc(Oc3ccccc3)c2)[nH]1 ZINC000020467949 558374049 /nfs/dbraw/zinc/37/40/49/558374049.db2.gz IWXHZWVQPCWXMI-LPYMAVHISA-N 0 0 424.530 4.050 10 30 HIEERN CC(C)(C)N=C1Nc2ccccc2N[C@@]12CCCN(C(=O)c1ccc3[nH]cnc3c1)C2 ZINC000097112029 568713990 /nfs/dbraw/zinc/71/39/90/568713990.db2.gz TZWREXDEYXJPGB-XMMPIXPASA-N 0 0 416.529 4.272 10 30 HIEERN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccc2C)cc1 ZINC000028629520 525393172 /nfs/dbraw/zinc/39/31/72/525393172.db2.gz AXWOCZBERRGNBA-FQEVSTJZSA-N 0 0 400.434 4.182 10 30 HIEERN Cc1nn(-c2ccccc2)c(C)c1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000016677887 558798985 /nfs/dbraw/zinc/79/89/85/558798985.db2.gz AFTWKQIYGDIQGK-XYGWBWBKSA-N 0 0 407.949 4.294 10 30 HIEERN O=C(CNC(=O)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1)Nc1cccc(F)c1 ZINC000328605781 569418327 /nfs/dbraw/zinc/41/83/27/569418327.db2.gz PCDVCHCTGYKHQF-PZJWPPBQSA-N 0 0 408.433 4.334 10 30 HIEERN C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(OCC)cc2)c1=O ZINC000028536902 519239790 /nfs/dbraw/zinc/23/97/90/519239790.db2.gz SGORPGJDRCCPSH-UHFFFAOYSA-N 0 0 412.490 4.398 10 30 HIEERN CCCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000033294068 521698293 /nfs/dbraw/zinc/69/82/93/521698293.db2.gz RFYJITRNLWBBNR-OEEVFVCYSA-N 0 0 410.495 4.496 10 30 HIEERN C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1F ZINC000002727933 557371171 /nfs/dbraw/zinc/37/11/71/557371171.db2.gz NCFZARIGTDEOAW-DJUDNFEDSA-N 0 0 401.438 4.111 10 30 HIEERN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1cc2c(cc1Br)OCCCO2 ZINC000005944437 557681844 /nfs/dbraw/zinc/68/18/44/557681844.db2.gz CMKYDJPPEIKLAX-AATRIKPKSA-N 0 0 404.216 4.415 10 30 HIEERN Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@@H]2C[C@H]3C=C[C@@H]2C3)c(=O)c1C#N ZINC000215780677 568800473 /nfs/dbraw/zinc/80/04/73/568800473.db2.gz CKSAFCUXSDIHET-QWFKVEQKSA-N 0 0 414.534 4.368 10 30 HIEERN C=CCn1c(SCc2ccc(C(=O)N[C@@H](C)CC)cc2)nnc1-c1ccncc1 ZINC000006835115 569148963 /nfs/dbraw/zinc/14/89/63/569148963.db2.gz UACWRQMNZUUVSU-INIZCTEOSA-N 0 0 407.543 4.347 10 30 HIEERN C#CCOC(=O)c1ccc2nc(-c3ccc(I)cc3)sc2c1 ZINC000073635127 518294892 /nfs/dbraw/zinc/29/48/92/518294892.db2.gz IJXRCFKICIBQMP-UHFFFAOYSA-N 0 0 419.243 4.358 10 30 HIEERN CCCCCCCC(=O)N(CCC)CC(=O)N(Cc1ccco1)C[C@H]1CCCO1 ZINC000103146121 519960350 /nfs/dbraw/zinc/96/03/50/519960350.db2.gz CIKRIBKPNPPHQO-OAQYLSRUSA-N 0 0 406.567 4.386 10 30 HIEERN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccc2C)cc1 ZINC000028629522 525225055 /nfs/dbraw/zinc/22/50/55/525225055.db2.gz AXWOCZBERRGNBA-HXUWFJFHSA-N 0 0 400.434 4.182 10 30 HIEERN Oc1ccc(C=NNc2nnc(SCc3ccc(Cl)c(Cl)c3)[nH]2)c(O)c1 ZINC000006329349 557699466 /nfs/dbraw/zinc/69/94/66/557699466.db2.gz UWPXQBHIBDFSTF-FBCYGCLPSA-N 0 0 410.286 4.261 10 30 HIEERN CC1=CC(=O)C(=C2C[C@H](c3ccc(OC(F)F)cc3)N(c3ccccc3)N2)C(=O)O1 ZINC000227173320 559274325 /nfs/dbraw/zinc/27/43/25/559274325.db2.gz GGJKWMBIRGUDHJ-GMQRBVGNSA-N 0 0 412.392 4.028 10 30 HIEERN O=C(NCCc1ccc2c(c1)CCO2)[C@H]1CCO[C@@H]1c1cnn(-c2ccccc2)c1 ZINC000328605612 569418143 /nfs/dbraw/zinc/41/81/43/569418143.db2.gz ODROOJOLCRTVFV-JTHBVZDNSA-N 0 0 403.482 4.084 10 30 HIEERN CC(=O)N1CC[C@H](NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)c2ccc(F)cc2C1 ZINC000328606914 569418729 /nfs/dbraw/zinc/41/87/29/569418729.db2.gz TYIFSUJUPIQHHJ-HFMPRLQTSA-N 0 0 408.473 4.316 10 30 HIEERN CC/N=C1/S/C(=C\c2cn(C(=O)CC)nc2-c2ccc(F)cc2)C(=O)N1CC ZINC000033286022 520205958 /nfs/dbraw/zinc/20/59/58/520205958.db2.gz USOOYURVMDWAKE-FTPGLHQHSA-N 0 0 400.479 4.052 10 30 HIEERN CC1=CC(=O)C(=C2C[C@@H](c3ccc(OC(F)F)cc3)N(c3ccccc3)N2)C(=O)O1 ZINC000227173315 520850729 /nfs/dbraw/zinc/85/07/29/520850729.db2.gz GGJKWMBIRGUDHJ-ONZPZFSWSA-N 0 0 412.392 4.028 10 30 HIEERN CCOc1ccccc1/N=C1/SC[C@H](C)N1C(=O)c1cc2ccccc2oc1=O ZINC000032988014 521450417 /nfs/dbraw/zinc/45/04/17/521450417.db2.gz PZPGYXISBHSNST-FAFWDCIRSA-N 0 0 408.479 4.457 10 30 HIEERN COc1ccc(Br)cc1/C=N\N1CCN(c2ccc(Cl)cc2)CC1 ZINC000016677847 558798885 /nfs/dbraw/zinc/79/88/85/558798885.db2.gz VZXXPDWJPVRQDR-BKUYFWCQSA-N 0 0 408.727 4.267 10 30 HIEERN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000003098486 569363363 /nfs/dbraw/zinc/36/33/63/569363363.db2.gz YLQKYGMNURXUHM-JOCHJYFZSA-N 0 0 418.449 4.306 10 30 HIEERN C#CCOC(=O)c1ccc2nc(-c3cccc(I)c3)sc2c1 ZINC000073635113 518294777 /nfs/dbraw/zinc/29/47/77/518294777.db2.gz DOFJNVNPXYPFEY-UHFFFAOYSA-N 0 0 419.243 4.358 10 30 HIEERN C=CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(I)c1 ZINC000226332864 518967900 /nfs/dbraw/zinc/96/79/00/518967900.db2.gz GEIISISFKJDJQC-SOFGYWHQSA-N 0 0 421.234 4.008 10 30 HIEERN C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=N)NC2=O)cc1OCC ZINC000033419876 519145226 /nfs/dbraw/zinc/14/52/26/519145226.db2.gz CFPOWOVAQTVUJP-RCCKNPSSSA-N 0 0 424.522 4.410 10 30 HIEERN COc1cc(C=NN2CN=NC2=S)ccc1OCc1c(Cl)cccc1Cl ZINC000000948152 522011056 /nfs/dbraw/zinc/01/10/56/522011056.db2.gz SKTJBCDAEABRBX-WNFQYIGGSA-N 0 0 409.298 4.343 10 30 HIEERN COc1ccc(/C=N/Nc2nc(=O)cc(-c3ccc(Br)cc3)s2)cc1 ZINC000028527066 523447595 /nfs/dbraw/zinc/44/75/95/523447595.db2.gz PVUNRTRZZRQZSF-RGVLZGJSSA-N 0 0 416.300 4.387 10 30 HIEERN Cc1c(O)ccc2c1CCC/C2=N/OC(=O)c1ccccc1I ZINC000103626119 559156499 /nfs/dbraw/zinc/15/64/99/559156499.db2.gz OQHSUFIVDUTSLC-SILNSSARSA-N 0 0 421.234 4.203 10 30 HIEERN CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C ZINC000004777995 560200050 /nfs/dbraw/zinc/20/00/50/560200050.db2.gz SQLIUCAXJYQFID-GAYBOGBZSA-N 0 0 423.391 4.458 10 30 in-vitro HIEERN CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(=N)N2)C2(C3)CCC(OC)CC2)c1 ZINC000095576075 568638542 /nfs/dbraw/zinc/63/85/42/568638542.db2.gz WKDNQONLGXOZRG-BOPKNSRXSA-N 0 0 412.537 4.236 10 30 in-man HIEERN Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@H]2C[C@H]3C=C[C@@H]2C3)c(=O)c1C#N ZINC000215780722 568800413 /nfs/dbraw/zinc/80/04/13/568800413.db2.gz CKSAFCUXSDIHET-WBFBYBGXSA-N 0 0 414.534 4.368 10 30 HIEERN C[C@@H](Cc1ccc(F)cc1)C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 ZINC000328602727 569416563 /nfs/dbraw/zinc/41/65/63/569416563.db2.gz CNEPRJIQOIWDCP-HZUJVAHNSA-N 0 0 414.525 4.083 10 30 HIEERN C#CCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2-c2ccc3ccccc3c2)cc1 ZINC000023460467 518286453 /nfs/dbraw/zinc/28/64/53/518286453.db2.gz AYBSXQCBIRCQPF-UHFFFAOYSA-N 0 0 423.472 4.232 10 30 HIEERN COCCC(=O)[C@]12O[C@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253537552 559280658 /nfs/dbraw/zinc/28/06/58/559280658.db2.gz OREFKOOOKDLHJU-BYUJMLDTSA-N 0 0 416.558 4.234 10 30 HIEERN C=CCn1c(SCc2ccc(C(=O)N[C@H](C)CC)cc2)nnc1-c1ccncc1 ZINC000006835114 569148949 /nfs/dbraw/zinc/14/89/49/569148949.db2.gz UACWRQMNZUUVSU-MRXNPFEDSA-N 0 0 407.543 4.347 10 30 HIEERN COC1=C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C1=CC(=O)[C@@H]1C[C@@H]12 ZINC000065739863 569393356 /nfs/dbraw/zinc/39/33/56/569393356.db2.gz QZCZEJRELOTBTR-KKTSRGLHSA-N 0 0 412.526 4.015 10 30 in-vitro HIEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)Nc1ccc2oc(C3CC3)nc2c1 ZINC000328605902 569418262 /nfs/dbraw/zinc/41/82/62/569418262.db2.gz PSOVFYNASHYQQM-JXFKEZNVSA-N 0 0 410.474 4.304 10 30 HIEERN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(C)c2C)c1=O ZINC000028538710 519242579 /nfs/dbraw/zinc/24/25/79/519242579.db2.gz UFTTWQIICCZOAB-UHFFFAOYSA-N 0 0 408.527 4.486 10 30 HIEERN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C1=O ZINC000038203317 520479137 /nfs/dbraw/zinc/47/91/37/520479137.db2.gz IYRDAHIPIKQHHT-ZDLGFXPLSA-N 0 0 414.889 4.106 10 30 HIEERN N#CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Br)cc1 ZINC000031319503 526456468 /nfs/dbraw/zinc/45/64/68/526456468.db2.gz MJSFZNFCRPQTTB-QZQOTICOSA-N 0 0 418.251 4.485 10 30 HIEERN O=S(=O)(c1ccc(/N=C\c2ccc(Br)cc2)cc1)N1CCCCC1 ZINC000100056033 527269802 /nfs/dbraw/zinc/26/98/02/527269802.db2.gz BXBFUMHRFZUAPJ-ZHZULCJRSA-N 0 0 407.333 4.374 10 30 HIEERN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCc3ccccc3OC)[nH]2)cc1 ZINC000005927866 557681013 /nfs/dbraw/zinc/68/10/13/557681013.db2.gz LFKZSYYAZCHJGT-HYARGMPZSA-N 0 0 410.547 4.398 10 30 HIEERN Cc1ccc(/C=N/n2cnn3c(SCc4cccc(C(F)(F)F)c4)nnc23)cc1 ZINC000020357380 558357944 /nfs/dbraw/zinc/35/79/44/558357944.db2.gz OJUFXZBTKTVSJG-AUEPDCJTSA-N 0 0 416.432 4.428 10 30 HIEERN CN(CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)C(=O)C(F)(F)F ZINC000022067264 558986508 /nfs/dbraw/zinc/98/65/08/558986508.db2.gz AIVUSJIHPDCSPS-HXUWFJFHSA-N 0 0 406.379 4.272 10 30 in-vitro HIEERN C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(CC)cc3)[C@]1(C)Oc1ccccc12 ZINC000002963148 568599891 /nfs/dbraw/zinc/59/98/91/568599891.db2.gz YOVMCENUDKGZSL-SXWKCWPCSA-N 0 0 408.523 4.139 10 30 HIEERN C=CCc1ccc(OC(=O)CSc2nnc(-c3ccc(F)cc3)o2)c(OC)c1 ZINC000041077670 519134245 /nfs/dbraw/zinc/13/42/45/519134245.db2.gz QIKXSNNAFGLJTG-UHFFFAOYSA-N 0 0 400.431 4.311 10 30 HIEERN COc1ccccc1CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000020274880 558353322 /nfs/dbraw/zinc/35/33/22/558353322.db2.gz YBKYNUYOBQISGQ-VXLYETTFSA-N 0 0 418.320 4.314 10 30 HIEERN N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CC[C@H](c1ccccc1)C2 ZINC000005741160 560868941 /nfs/dbraw/zinc/86/89/41/560868941.db2.gz HFALTAZRMPDHFM-HNNXBMFYSA-N 0 0 406.536 4.413 10 30 HIEERN CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@@]4(C)[C@@H]3C[C@]21C ZINC000669678912 569070326 /nfs/dbraw/zinc/07/03/26/569070326.db2.gz CZIVBXRTZPPALG-LCKXYPEESA-N 0 0 402.918 4.218 10 30 HIEERN CCCCCC/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094903 717141080 /nfs/dbraw/zinc/14/10/80/717141080.db2.gz XIOFWXBRLXTMQD-XUGGCNTGSA-O 0 0 414.607 4.307 10 30 in-vitro HIEERN C#CCOC(=O)/C=C/c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1 ZINC000226335736 518293206 /nfs/dbraw/zinc/29/32/06/518293206.db2.gz PNCUFCSUSLKWDP-BQYQJAHWSA-N 0 0 419.246 4.365 10 30 HIEERN C=CCn1nnc(CSc2ccc(OC)cc2)c1CC(=O)Nc1ccc(C)cc1 ZINC000334161552 519291967 /nfs/dbraw/zinc/29/19/67/519291967.db2.gz BZAPYWPQXIJPHO-UHFFFAOYSA-N 0 0 408.527 4.255 10 30 HIEERN CCCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC)c1ccccc1 ZINC000033490034 521657963 /nfs/dbraw/zinc/65/79/63/521657963.db2.gz DVWVSOQOLABKEQ-UZYVYHOESA-N 0 0 418.519 4.242 10 30 HIEERN O=[N+]([O-])c1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1Sc1ncccn1 ZINC000033661977 527326374 /nfs/dbraw/zinc/32/63/74/527326374.db2.gz YIGWCGWXSMLKRU-OPVMPGTRSA-N 0 0 420.376 4.396 10 30 HIEERN CCOc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1 ZINC000045940023 568421699 /nfs/dbraw/zinc/42/16/99/568421699.db2.gz VLZKSSAIIJCDIG-UHFFFAOYSA-N 0 0 406.461 4.135 10 30 HIEERN C[C@H](Cc1ccc(F)cc1)C(=O)NC[C@@H]1CC(=O)N(C(C)(C)C)[C@H]1c1cnn(C)c1 ZINC000328602728 569416569 /nfs/dbraw/zinc/41/65/69/569416569.db2.gz CNEPRJIQOIWDCP-LDBYXDLTSA-N 0 0 414.525 4.083 10 30 HIEERN Cn1cc([C@H]2[C@H](CNC(=O)Cc3ccc4ccccc4c3)CC(=O)N2C(C)(C)C)cn1 ZINC000328607569 569419066 /nfs/dbraw/zinc/41/90/66/569419066.db2.gz WMGYZDJNHAWIER-GBXCKJPGSA-N 0 0 418.541 4.461 10 30 HIEERN C#CCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc(Br)cc21 ZINC000226360310 518294806 /nfs/dbraw/zinc/29/48/06/518294806.db2.gz AJEMXCKAQVRCFK-UHFFFAOYSA-N 0 0 411.211 4.363 10 30 HIEERN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(CC)cc2)c1=O ZINC000028537617 519241488 /nfs/dbraw/zinc/24/14/88/519241488.db2.gz NZFYYLCZJWJPKT-UHFFFAOYSA-N 0 0 408.527 4.431 10 30 HIEERN CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1OC(C)C ZINC000096193635 520901300 /nfs/dbraw/zinc/90/13/00/520901300.db2.gz FCEHBLDHWFPWDC-WZUFQYTHSA-N 0 0 403.070 4.315 10 30 HIEERN COc1cc(/C=C\C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000031861796 521976358 /nfs/dbraw/zinc/97/63/58/521976358.db2.gz QMBQAUFXKZCNOT-XOHWUJONSA-N 0 0 414.454 4.034 10 30 HIEERN Cc1ccsc1C(=O)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309773 525820541 /nfs/dbraw/zinc/82/05/41/525820541.db2.gz VIABKEKNVJMCAX-JOCHJYFZSA-N 0 0 409.559 4.305 10 30 HIEERN O=c1c(Cl)c(N=NCc2ccc(Br)cc2)cnn1-c1ccccc1 ZINC000033377393 527450931 /nfs/dbraw/zinc/45/09/31/527450931.db2.gz XGOAMKIHJBMTBL-JMIUGGIZSA-N 0 0 403.667 4.094 10 30 HIEERN Cc1ccc(S(=O)(=O)N=C(CN2CCCC2)Nc2ccc3ccccc3c2)cc1 ZINC000005896406 557679700 /nfs/dbraw/zinc/67/97/00/557679700.db2.gz CGLYGEHSYGTAFG-UHFFFAOYSA-N 0 0 407.539 4.443 10 30 HIEERN C=C(C)C1=N[C@H](c2nc(/C=C/[C@H](OC)[C@@H](C)/C(=C\C(=O)OC)OC)cs2)CS1 ZINC000014588167 560222597 /nfs/dbraw/zinc/22/25/97/560222597.db2.gz ANGKCYLBHBLXFP-NOVXTXEHSA-N 0 0 422.572 4.273 10 30 in-vitro HIEERN CCCCCC/C=C\CCCCC[C@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094902 717140979 /nfs/dbraw/zinc/14/09/79/717140979.db2.gz XIOFWXBRLXTMQD-UVGLTOMHSA-O 0 0 414.607 4.307 10 30 in-vitro HIEERN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC ZINC000103686018 518319879 /nfs/dbraw/zinc/31/98/79/518319879.db2.gz DPAJCAIQGNCRFS-NEHLPSIOSA-N 0 0 422.506 4.340 10 30 HIEERN C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(OCC)cc2)c1=O ZINC000028537909 519241622 /nfs/dbraw/zinc/24/16/22/519241622.db2.gz SIOYHUXCGMHUCA-UHFFFAOYSA-N 0 0 424.526 4.268 10 30 HIEERN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccccc3)cc2)cc1 ZINC000033921512 525625653 /nfs/dbraw/zinc/62/56/53/525625653.db2.gz HMSCSTOSXXMFCX-RCCKNPSSSA-N 0 0 419.458 4.107 10 30 HIEERN Cc1cc(C)n(/N=c2\sc(-c3ccccc3)cn2[C@@H]2C[C@@H]3C=C[C@H]2C3)c(=O)c1C#N ZINC000004389136 558484024 /nfs/dbraw/zinc/48/40/24/558484024.db2.gz CKSAFCUXSDIHET-AFHLBVPESA-N 0 0 414.534 4.368 10 30 HIEERN COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)N[C@H](C)c1cccc(OC(F)F)c1 ZINC000328604288 569417399 /nfs/dbraw/zinc/41/73/99/569417399.db2.gz JGLWZLQKGCEYBS-LJHODMEESA-N 0 0 423.460 4.316 10 30 HIEERN CC(=O)N1CC[C@@H](NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)c2ccc(F)cc2C1 ZINC000328606915 569418692 /nfs/dbraw/zinc/41/86/92/569418692.db2.gz TYIFSUJUPIQHHJ-IMSXRSKXSA-N 0 0 408.473 4.316 10 30 HIEERN