smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[C@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 ZINC000003110535 835114062 /nfs/dbraw/zinc/11/40/62/835114062.db2.gz FMPOUILSBSOVMB-UXHICEINSA-N 0 0 397.381 3.564 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2cccc(OC)c2)cc1 ZINC000097655129 835528035 /nfs/dbraw/zinc/52/80/35/835528035.db2.gz KHSJYOVNGYULBC-IVOILVROSA-N 0 0 381.428 3.844 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000003970322 839558780 /nfs/dbraw/zinc/55/87/80/839558780.db2.gz SIPQZILUKLFGTG-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN Cc1sc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000329527835 841325219 /nfs/dbraw/zinc/32/52/19/841325219.db2.gz HZCOYDGAAQJFES-HNNXBMFYSA-N 0 0 397.456 3.858 50 30 GHEARN N#Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 ZINC000002622504 861432154 /nfs/dbraw/zinc/43/21/54/861432154.db2.gz SZZZDZIPJXFWMH-QFIPXVFZSA-N 0 0 381.435 3.764 50 30 GHEARN Cc1c(Br)cnn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000002778961 861601742 /nfs/dbraw/zinc/60/17/42/861601742.db2.gz WBKXBHRTXMQJIX-SECBINFHSA-N 0 0 379.283 3.576 50 30 GHEARN C[C@@H](Cn1cc(Br)cn1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002791464 861623912 /nfs/dbraw/zinc/62/39/12/861623912.db2.gz KKZIVMQXCKWIDS-JTQLQIEISA-N 0 0 393.310 3.732 50 30 GHEARN COc1cc(N[C@@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)cc(OC)c1 ZINC000079111428 849220580 /nfs/dbraw/zinc/22/05/80/849220580.db2.gz MLDLAITXIBILIQ-QGZVFWFLSA-N 0 0 380.448 3.684 50 30 GHEARN C=CCNc1ncnc2c(P(=O)(OCC)OCC)cn(-c3ccccc3)c21 ZINC000820488708 862010502 /nfs/dbraw/zinc/01/05/02/862010502.db2.gz OYJUWTCQACSIEZ-UHFFFAOYSA-N 0 0 386.392 3.910 50 30 GHEARN COC(=O)N[C@H](Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003212570 862256082 /nfs/dbraw/zinc/25/60/82/862256082.db2.gz LRXXUCICTKQDFM-SECBINFHSA-N 0 0 381.219 3.919 50 30 GHEARN C=CCOc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000006911020 862393804 /nfs/dbraw/zinc/39/38/04/862393804.db2.gz OPLDMTKUYFEFAH-UHFFFAOYSA-N 0 0 381.501 3.744 50 30 GHEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000002348674 855291333 /nfs/dbraw/zinc/29/13/33/855291333.db2.gz BWDPQJVSGOZLEW-UNOMPAQXSA-N 0 0 380.400 3.903 50 30 GHEARN Cc1cccc(N=C2SCC(=O)N2C(=N)Nc2nc(C)c3ccccc3n2)c1 ZINC000253495844 855493202 /nfs/dbraw/zinc/49/32/02/855493202.db2.gz SNVGCKBYIUYWBQ-ATJXCDBQSA-N 0 0 390.472 3.856 50 30 GHEARN C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nnc1-c1cccnc1 ZINC000008472143 856230532 /nfs/dbraw/zinc/23/05/32/856230532.db2.gz VBTYNCWDELUQSN-INIZCTEOSA-N 0 0 393.516 3.538 50 30 GHEARN C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccccc1C#N ZINC000008709289 856324813 /nfs/dbraw/zinc/32/48/13/856324813.db2.gz FIRRICIUYYSIGF-AWEZNQCLSA-N 0 0 396.520 3.594 50 30 GHEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2cccs2)C(C)(C)C)c1 ZINC000040155371 856686269 /nfs/dbraw/zinc/68/62/69/856686269.db2.gz DWYAUIRXNPMMOS-QGZVFWFLSA-N 0 0 392.546 3.730 50 30 GHEARN C=CCn1c(CN(C)Cc2ccc(OC)cc2O)nnc1SCC(=C)Cl ZINC000011997855 858448404 /nfs/dbraw/zinc/44/84/04/858448404.db2.gz KEUHMIFPKISLNV-UHFFFAOYSA-N 0 0 394.928 3.655 50 30 GHEARN O=C1Nc2ccccc2C1=NN=Cc1ccc(OC(F)F)cc1OC(F)F ZINC000606346896 859834778 /nfs/dbraw/zinc/83/47/78/859834778.db2.gz XWLTWIZUFHCEHU-UHFFFAOYSA-N 0 0 381.285 3.665 50 30 GHEARN C[C@H]1Oc2ccccc2N(CCC(=O)Nc2ccccc2SCCC#N)C1=O ZINC000095953514 860717044 /nfs/dbraw/zinc/71/70/44/860717044.db2.gz PSOBSMQLONICLI-OAHLLOKOSA-N 0 0 395.484 3.835 50 30 GHEARN CCCCCCCCCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O ZINC000096019429 860749387 /nfs/dbraw/zinc/74/93/87/860749387.db2.gz LUOXUGQJXXPMMU-UHFFFAOYSA-N 0 0 388.512 3.989 50 30 GHEARN C[C@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccccc1C#N ZINC000021605973 860855360 /nfs/dbraw/zinc/85/53/60/860855360.db2.gz KDXWOIMPTBZPLW-AWEZNQCLSA-N 0 0 388.423 3.906 50 30 GHEARN CN(C(=O)Nc1ccc([C@H](C#N)c2ccccc2)c(Cl)c1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000599734037 871708396 /nfs/dbraw/zinc/70/83/96/871708396.db2.gz WEHBFWAFXAUNNA-UWWQBHOKSA-N 0 0 396.878 3.723 50 30 GHEARN O=C(N[C@H](C(=O)OCC(=NO)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252639074 871729126 /nfs/dbraw/zinc/72/91/26/871729126.db2.gz YIEOASHIOQMFSF-NRFANRHFSA-N 0 0 388.423 3.579 50 30 GHEARN C=C(C)Cn1c(SCC)nc2ccc(I)cc2c1=O ZINC000002224261 877620146 /nfs/dbraw/zinc/62/01/46/877620146.db2.gz NXINIIVTSBDJLU-UHFFFAOYSA-N 0 0 386.258 3.689 50 30 GHEARN Cc1ccccc1-n1c(=O)c(=Cc2ccc(C(C)(C)C)cc2)sc1=C(C#N)C#N ZINC000263632445 889589555 /nfs/dbraw/zinc/58/95/55/889589555.db2.gz KKGWVQACZYSKOW-UHFFFAOYSA-N 0 0 399.519 3.532 50 30 GHEARN CC(C)(C)OC(=O)[C@@H]1[C@@H](c2cccnc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000039932451 894890384 /nfs/dbraw/zinc/89/03/84/894890384.db2.gz CAOIZBKAXGNOGO-NJYVYQBISA-N 0 0 398.466 3.825 50 30 GHEARN N#Cc1c(NC(=O)CCNC(=O)OCC(F)(F)F)sc2c1CCCCC2 ZINC000095954844 913962693 /nfs/dbraw/zinc/96/26/93/913962693.db2.gz JZMOVLDPOJKYAI-UHFFFAOYSA-N 0 0 389.399 3.506 50 30 GHEARN N#Cc1cccc(NC(=O)N[C@H](c2nc[nH]n2)c2cccc(C(F)(F)F)c2)c1 ZINC000096012665 914016144 /nfs/dbraw/zinc/01/61/44/914016144.db2.gz HIFJHVIFRVTKDB-HNNXBMFYSA-N 0 0 386.337 3.606 50 30 GHEARN N#Cc1cccc(C2(NC(=O)Nc3cccc(OCCF)c3)CCOCC2)c1 ZINC000585100350 897396658 /nfs/dbraw/zinc/39/66/58/897396658.db2.gz SDANELSVUFSUEB-UHFFFAOYSA-N 0 0 383.423 3.734 50 30 GHEARN CCOc1ccc([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc1 ZINC000020150291 900152751 /nfs/dbraw/zinc/15/27/51/900152751.db2.gz TVARNBDNDFMTRH-CYBMUJFWSA-N 0 0 378.457 3.931 50 30 GHEARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1C ZINC000003318345 901119009 /nfs/dbraw/zinc/11/90/09/901119009.db2.gz ZVCQXRIGACDTLS-YBFXNURJSA-N 0 0 394.471 3.872 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCCC[C@@H]2CCc2ccccn2)c1 ZINC000952975289 904655028 /nfs/dbraw/zinc/65/50/28/904655028.db2.gz SUBWOGUDMHGNOY-JOCHJYFZSA-N 0 0 376.500 3.832 50 30 GHEARN CNc1ccc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1[N+](=O)[O-] ZINC000096765576 915033620 /nfs/dbraw/zinc/03/36/20/915033620.db2.gz CKWHYVJWSQUJMI-CLTKARDFSA-N 0 0 385.395 3.508 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1OC ZINC000096766095 915035147 /nfs/dbraw/zinc/03/51/47/915035147.db2.gz MCWXHYHATLHGNQ-XQRVVYSFSA-N 0 0 385.372 3.669 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C\c3ccc(O)c(OC)c3)cc2F)CC1 ZINC000097992494 916049648 /nfs/dbraw/zinc/04/96/48/916049648.db2.gz BRMDKUGTESDXQP-YWEYNIOJSA-N 0 0 384.451 3.578 50 30 GHEARN COc1ccc(C=NOCC(=O)NCc2ccco2)cc1OCc1ccccc1 ZINC000254307251 916498395 /nfs/dbraw/zinc/49/83/95/916498395.db2.gz HJOJOQKGRHYMJV-UHFFFAOYSA-N 0 0 394.427 3.534 50 30 GHEARN COc1ccc(CN=Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1 ZINC000254836795 917088781 /nfs/dbraw/zinc/08/87/81/917088781.db2.gz NXOUPACBVHZOCM-UHFFFAOYSA-N 0 0 380.429 3.596 50 30 GHEARN COC[C@@H](C)N1C(=Nc2cccnc2)SC[C@]1(O)c1cc2ccccc2o1 ZINC000254867554 917135173 /nfs/dbraw/zinc/13/51/73/917135173.db2.gz JTJDHJFWWKNJPL-VLIAUNLRSA-N 0 0 383.473 3.744 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000008838351 230868758 /nfs/dbraw/zinc/86/87/58/230868758.db2.gz BYADVRHRLDWRHH-SCLBCKFNSA-N 0 0 399.468 3.514 50 30 GHEARN C#CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OCC ZINC000003667732 203751728 /nfs/dbraw/zinc/75/17/28/203751728.db2.gz DXILWRCEQZAGSL-JXAWBTAJSA-N 0 0 398.528 3.830 50 30 GHEARN C=CCOc1ccc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1OC ZINC000004611335 203754035 /nfs/dbraw/zinc/75/40/35/203754035.db2.gz GTVSWZJKLOFLEP-YBEGLDIGSA-N 0 0 394.383 3.821 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)NC1=S ZINC000000635642 203777608 /nfs/dbraw/zinc/77/76/08/203777608.db2.gz ZZJAJDSOJNKVCE-LDADJPATSA-N 0 0 393.512 3.524 50 30 GHEARN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000001812747 203777910 /nfs/dbraw/zinc/77/79/10/203777910.db2.gz JBENCTXCRROMPU-GHRIWEEISA-N 0 0 396.493 3.798 50 30 GHEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1c(Cl)cccc1Cl)C2=O ZINC000005137787 203825628 /nfs/dbraw/zinc/82/56/28/203825628.db2.gz PBEOYKGGYRJRCP-NVNXTCNLSA-N 0 0 385.224 3.948 50 30 GHEARN Cc1c(C#N)c(NC(=O)COc2ccc3ccccc3c2)sc1C(=O)N(C)C ZINC000000999832 203873568 /nfs/dbraw/zinc/87/35/68/203873568.db2.gz QRRVRKJUZFJNGR-UHFFFAOYSA-N 0 0 393.468 3.801 50 30 GHEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1C ZINC000004335530 204039505 /nfs/dbraw/zinc/03/95/05/204039505.db2.gz CFMUXTGCKSEQMG-UHFFFAOYSA-N 0 0 397.500 3.567 50 30 GHEARN CC(=O)N(c1ccc(F)c(F)c1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000004725312 204069391 /nfs/dbraw/zinc/06/93/91/204069391.db2.gz DKLFKLMFCUEIIF-UHFFFAOYSA-N 0 0 396.393 3.704 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1 ZINC000004473152 204045329 /nfs/dbraw/zinc/04/53/29/204045329.db2.gz RCBOCJCXFBQIMZ-BAOKRACBSA-N 0 0 375.400 3.555 50 30 GHEARN COC(=O)c1sc(NC(=O)COc2ccc(Cl)c(C)c2)c(C#N)c1C ZINC000004454695 204046285 /nfs/dbraw/zinc/04/62/85/204046285.db2.gz SZLVBSKRUGSZTO-UHFFFAOYSA-N 0 0 378.837 3.694 50 30 GHEARN Cc1ccccc1Cn1cccc(C(=O)Nc2cc(Cl)ccc2C#N)c1=O ZINC000005269157 204123751 /nfs/dbraw/zinc/12/37/51/204123751.db2.gz LCKQZXMRXOMMNV-UHFFFAOYSA-N 0 0 377.831 3.982 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nc3cc(Cl)cnc3[nH]1)CCC2 ZINC000005309748 204125012 /nfs/dbraw/zinc/12/50/12/204125012.db2.gz WWNVAKGRCFWIFN-UHFFFAOYSA-N 0 0 389.893 3.764 50 30 GHEARN Cc1ccc(Cn2cccc(C(=O)Nc3cc(Cl)ccc3C#N)c2=O)cc1 ZINC000004940386 204095395 /nfs/dbraw/zinc/09/53/95/204095395.db2.gz PJBVODZUOLMKPM-UHFFFAOYSA-N 0 0 377.831 3.982 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)c1 ZINC000004986778 204099246 /nfs/dbraw/zinc/09/92/46/204099246.db2.gz GDEXAYIAYNXKPQ-DYVFJYSZSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000004987507 204099549 /nfs/dbraw/zinc/09/95/49/204099549.db2.gz UVIJFKXVUDECGM-QAPCUYQASA-N 0 0 377.440 3.708 50 30 GHEARN N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1 ZINC000005702543 204147352 /nfs/dbraw/zinc/14/73/52/204147352.db2.gz JWJRMUVOZQEILQ-UHFFFAOYSA-N 0 0 387.530 3.810 50 30 GHEARN CCOc1ccc(C[C@H]2S/C(=N/N=C(\C)c3ccc(F)cc3)NC2=O)cc1 ZINC000005713315 204149349 /nfs/dbraw/zinc/14/93/49/204149349.db2.gz MYCUCHWPSKVSSI-ZMPUUUETSA-N 0 0 385.464 3.779 50 30 GHEARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000006052667 204163391 /nfs/dbraw/zinc/16/33/91/204163391.db2.gz NMGNWIHFQFVPFZ-SFHVURJKSA-N 0 0 386.835 3.868 50 30 GHEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000006108059 204165144 /nfs/dbraw/zinc/16/51/44/204165144.db2.gz LHJFBXIJUYMAJE-UHFFFAOYSA-N 0 0 379.460 3.965 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@H]1c1ccccc1 ZINC000005350397 204128668 /nfs/dbraw/zinc/12/86/68/204128668.db2.gz HKZINJPVGURRHU-IBGZPJMESA-N 0 0 398.422 3.884 50 30 GHEARN CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc21 ZINC000005490728 204136560 /nfs/dbraw/zinc/13/65/60/204136560.db2.gz YXUWRQHQVCRGJB-RNODOKPDSA-N 0 0 396.520 3.534 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005645148 204144982 /nfs/dbraw/zinc/14/49/82/204144982.db2.gz YXPNKGAUKZYHSX-OAQYLSRUSA-N 0 0 389.455 3.697 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)cc1C ZINC000006271605 204173500 /nfs/dbraw/zinc/17/35/00/204173500.db2.gz CNYSGBQTGZHKCC-QGOAFFKASA-N 0 0 381.295 3.768 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)o1 ZINC000007194320 204236683 /nfs/dbraw/zinc/23/66/83/204236683.db2.gz DJAIOZCRKJDHRU-UHFFFAOYSA-N 0 0 386.458 3.791 50 30 GHEARN C[C@@H](OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(C#N)c1 ZINC000007722058 204247776 /nfs/dbraw/zinc/24/77/76/204247776.db2.gz KJUHBHUCGNAOGG-SNVBAGLBSA-N 0 0 391.196 3.644 50 30 GHEARN CC1(C)Cc2c(sc3[nH]cnc(=NNC(=S)NCc4ccccc4)c23)CO1 ZINC000008691072 204283855 /nfs/dbraw/zinc/28/38/55/204283855.db2.gz SITZBMBZVJRXGR-UHFFFAOYSA-N 0 0 399.545 3.945 50 30 GHEARN CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cccnc1 ZINC000008883154 204292570 /nfs/dbraw/zinc/29/25/70/204292570.db2.gz XSNCNBGTBMRJEN-UHFFFAOYSA-N 0 0 377.473 3.843 50 30 GHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2C2CC2)c1C#N ZINC000008074256 204260116 /nfs/dbraw/zinc/26/01/16/204260116.db2.gz DDEDEQMQNVEONK-UHFFFAOYSA-N 0 0 399.524 3.534 50 30 GHEARN C[C@]1(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1(Cl)Cl ZINC000008329538 204272735 /nfs/dbraw/zinc/27/27/35/204272735.db2.gz LPBSOCXVKPIZDN-OAHLLOKOSA-N 0 0 387.288 3.564 50 30 GHEARN C=CCN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(=O)OCC)=C1C ZINC000003418958 204369158 /nfs/dbraw/zinc/36/91/58/204369158.db2.gz FWABOIKKXGICPK-OAHLLOKOSA-N 0 0 379.254 3.539 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1nccn1C)c1ccc(Cl)cc1 ZINC000036883768 204343280 /nfs/dbraw/zinc/34/32/80/204343280.db2.gz IOWYESDIZWHBJY-AUUYWEPGSA-N 0 0 394.862 3.618 50 30 GHEARN CC(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)cc1 ZINC000012797347 204451024 /nfs/dbraw/zinc/45/10/24/204451024.db2.gz HJYOJNXQIIFBOP-UHFFFAOYSA-N 0 0 385.489 3.533 50 30 GHEARN N#Cc1c(N)sc2c1CCN(c1nc(-c3cccnc3)nc3ccccc31)C2 ZINC000018175340 204617050 /nfs/dbraw/zinc/61/70/50/204617050.db2.gz CXPHYDVQVLVTTN-UHFFFAOYSA-N 0 0 384.468 3.770 50 30 GHEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@@H]2c2ccc(C(F)(F)F)cc2)C1 ZINC000018200678 204618259 /nfs/dbraw/zinc/61/82/59/204618259.db2.gz SYRBITNMSNBEOA-CQSZACIVSA-N 0 0 377.370 3.537 50 30 GHEARN CCOc1ccc([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc1 ZINC000020150290 204704625 /nfs/dbraw/zinc/70/46/25/204704625.db2.gz TVARNBDNDFMTRH-ZDUSSCGKSA-N 0 0 378.457 3.931 50 30 GHEARN CCN(Cc1ccc(Br)s1)S(=O)(=O)c1cccc(C#N)c1 ZINC000021188750 204755232 /nfs/dbraw/zinc/75/52/32/204755232.db2.gz FTURPIUSBSBBGE-UHFFFAOYSA-N 0 0 385.308 3.593 50 30 GHEARN N#Cc1cc(C#N)c(SCC(=O)N(c2ccccc2)C2CCCCC2)nc1N ZINC000025607118 204835223 /nfs/dbraw/zinc/83/52/23/204835223.db2.gz ABVMLILXIRGAOC-UHFFFAOYSA-N 0 0 391.500 3.865 50 30 GHEARN CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1 ZINC000032945434 204932585 /nfs/dbraw/zinc/93/25/85/204932585.db2.gz ISTYUYUNBPSMOU-BEQMOXJMSA-N 0 0 393.399 3.875 50 30 GHEARN N#Cc1ccc(Cc2cnc(NC(=O)c3cnccn3)s2)c(C(F)(F)F)c1 ZINC000040110806 205052545 /nfs/dbraw/zinc/05/25/45/205052545.db2.gz QJMQKZWAPMMVCX-UHFFFAOYSA-N 0 0 389.362 3.667 50 30 GHEARN N#Cc1c(Cl)nsc1NC[C@@H](c1ccccc1Cl)N1CCOCC1 ZINC000051881155 205133191 /nfs/dbraw/zinc/13/31/91/205133191.db2.gz MBNIACGDTKKXLP-AWEZNQCLSA-N 0 0 383.304 3.807 50 30 GHEARN COCCCCN1C(=O)[C@@H](Oc2cc(C)cc(C)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000058085104 205164585 /nfs/dbraw/zinc/16/45/85/205164585.db2.gz QFPNHNQVGJWZAO-VXKWHMMOSA-N 0 0 378.472 3.933 50 30 GHEARN C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000003183678 205178302 /nfs/dbraw/zinc/17/83/02/205178302.db2.gz WGAOBUJSNMDEEG-IBGZPJMESA-N 0 0 383.448 3.896 50 30 GHEARN COc1ccccc1-c1noc([C@@H]2CCCN2C(=O)c2ccc(C#N)cc2F)n1 ZINC000064747304 205193557 /nfs/dbraw/zinc/19/35/57/205193557.db2.gz FMQMFXFPIQTIRU-KRWDZBQOSA-N 0 0 392.390 3.733 50 30 GHEARN CC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c1C ZINC000084007857 205391141 /nfs/dbraw/zinc/39/11/41/205391141.db2.gz USEILXJFWQUFGY-UHFFFAOYSA-N 0 0 377.366 3.911 50 30 GHEARN C[C@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C#N)c2C1 ZINC000004072564 205732484 /nfs/dbraw/zinc/73/24/84/205732484.db2.gz UOLRWBWZDKYMGH-LBPRGKRZSA-N 0 0 393.468 3.650 50 30 GHEARN C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000002893025 220581260 /nfs/dbraw/zinc/58/12/60/220581260.db2.gz MJBMFCNREZVNOJ-HUUCEWRRSA-N 0 0 386.473 3.945 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@H](c2cccc(C#N)c2)N(C)C(=O)N1C ZINC000010353527 221102054 /nfs/dbraw/zinc/10/20/54/221102054.db2.gz BNFPMXRCNUOEER-IBGZPJMESA-N 0 0 396.397 3.787 50 30 GHEARN N#Cc1cccnc1N1CCC(CNC(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000070929257 136165323 /nfs/dbraw/zinc/16/53/23/136165323.db2.gz SAOOHBSYIOUGDU-UHFFFAOYSA-N 0 0 388.393 3.618 50 30 GHEARN N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(c2ccccc2O)CC1 ZINC000071939115 136166794 /nfs/dbraw/zinc/16/67/94/136166794.db2.gz XUVSPZLMPYLZMX-UHFFFAOYSA-N 0 0 396.397 3.740 50 30 GHEARN N#Cc1cccc(N2CCN(C(=O)c3ccccc3-c3ccccc3)CC2=O)c1 ZINC000082121825 136173876 /nfs/dbraw/zinc/17/38/76/136173876.db2.gz IJGQFUGNFJTHEY-UHFFFAOYSA-N 0 0 381.435 3.714 50 30 GHEARN C#CCOc1ccc(CCNC(=O)C2(c3ccc(Br)cc3)CC2)cc1 ZINC000058102087 518323248 /nfs/dbraw/zinc/32/32/48/518323248.db2.gz DWODWJSAVLCTDT-UHFFFAOYSA-N 0 0 398.300 3.852 50 30 GHEARN C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(N(C)C)cc1 ZINC000100910386 518340990 /nfs/dbraw/zinc/34/09/90/518340990.db2.gz SCRRPUAHWKNQTG-DQRAZIAOSA-N 0 0 379.485 3.542 50 30 GHEARN C#Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 ZINC000058230362 518365133 /nfs/dbraw/zinc/36/51/33/518365133.db2.gz QEXUPLXTZWHZIA-NRFANRHFSA-N 0 0 384.435 3.770 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000017079167 518463687 /nfs/dbraw/zinc/46/36/87/518463687.db2.gz XKAMFXYELRRGEA-LICLKQGHSA-N 0 0 387.686 3.805 50 30 GHEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccccc4)n3)cc21 ZINC000019820175 518835669 /nfs/dbraw/zinc/83/56/69/518835669.db2.gz XWHCDVFPVXGQTI-UHFFFAOYSA-N 0 0 391.452 3.974 50 30 GHEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCCC)cc1 ZINC000034680147 518902840 /nfs/dbraw/zinc/90/28/40/518902840.db2.gz ZIFIXGAFBFHTKA-UHFFFAOYSA-N 0 0 379.504 3.966 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(NCC)c([N+](=O)[O-])c2)c1C ZINC000005688962 519169156 /nfs/dbraw/zinc/16/91/56/519169156.db2.gz GNOIZXAWTXINQV-UHFFFAOYSA-N 0 0 385.420 3.671 50 30 GHEARN C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1 ZINC000006105745 519260168 /nfs/dbraw/zinc/26/01/68/519260168.db2.gz ZWJMPZCJJSOYBR-CYBMUJFWSA-N 0 0 390.472 3.616 50 30 GHEARN C=CCn1c2cc(OC)c(OC)cc2sc1=NC(=O)c1ccc(C(C)=O)cc1 ZINC000101035616 519261117 /nfs/dbraw/zinc/26/11/17/519261117.db2.gz PVGMHOQQSFXISR-DQRAZIAOSA-N 0 0 396.468 3.850 50 30 GHEARN CC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1 ZINC000013799593 519354470 /nfs/dbraw/zinc/35/44/70/519354470.db2.gz PVIYRNWSYMRRJL-SILNSSARSA-N 0 0 386.868 3.731 50 30 GHEARN CCCNC(=O)c1nn(CC)cc1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000002797822 519905790 /nfs/dbraw/zinc/90/57/90/519905790.db2.gz PTKVSRPFHCSAMM-WSDLNYQXSA-N 0 0 395.419 3.962 50 30 GHEARN CCCCCCCNC(=O)[C@@H](C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O ZINC000098045194 520053483 /nfs/dbraw/zinc/05/34/83/520053483.db2.gz YXNIOYWSGWGRAT-HXUWFJFHSA-N 0 0 386.467 3.806 50 30 GHEARN CCCCCCCNC(=O)[C@H](C(=O)c1ccc(F)cc1)n1cc(C)ccc1=O ZINC000098045195 520054417 /nfs/dbraw/zinc/05/44/17/520054417.db2.gz YXNIOYWSGWGRAT-FQEVSTJZSA-N 0 0 386.467 3.806 50 30 GHEARN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1 ZINC000005694945 520399444 /nfs/dbraw/zinc/39/94/44/520399444.db2.gz CDXNTSWLRYRRJL-QGZVFWFLSA-N 0 0 383.473 3.723 50 30 GHEARN CCOC(=O)N1C/C(=C\c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 ZINC000096766681 520923063 /nfs/dbraw/zinc/92/30/63/520923063.db2.gz ZMDIJERLASCEPR-BEQMOXJMSA-N 0 0 379.412 3.606 50 30 GHEARN CC1CCC(NC(=O)CON=C(N)c2ccc(OCc3ccccc3)cc2)CC1 ZINC000060100286 520947844 /nfs/dbraw/zinc/94/78/44/520947844.db2.gz ZMFCWHOZARAPKN-UHFFFAOYSA-N 0 0 395.503 3.597 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1cccc(OC)c1 ZINC000001080029 521277391 /nfs/dbraw/zinc/27/73/91/521277391.db2.gz ODOVRRLXVHBQDS-DENIHFKCSA-N 0 0 390.439 3.799 50 30 GHEARN COc1c(Br)csc1C(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000004324075 521776746 /nfs/dbraw/zinc/77/67/46/521776746.db2.gz LEWUMDZLGDQVQT-UHFFFAOYSA-N 0 0 389.658 3.650 50 30 GHEARN CNC(=S)N/N=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000033286720 521931379 /nfs/dbraw/zinc/93/13/79/521931379.db2.gz OGLQRQKNTUIMIQ-NVMNQCDNSA-N 0 0 380.882 3.827 50 30 GHEARN COC(=O)c1cnn(-c2ccccc2)c1/C=N/OC(=O)c1ccc(Cl)cc1 ZINC000001031940 522352291 /nfs/dbraw/zinc/35/22/91/522352291.db2.gz QENXXJCAXJJFCQ-WSDLNYQXSA-N 0 0 383.791 3.503 50 30 GHEARN CC[C@@H](C)c1ccc(C(=O)COC(=O)c2c(O)coc2Nc2ccccc2)cc1 ZINC000006653999 522426468 /nfs/dbraw/zinc/42/64/68/522426468.db2.gz BGLQCJFWRRPAGF-OAHLLOKOSA-N 0 0 393.439 3.849 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)COc1ccc(Cl)cc1C)NCC2 ZINC000005429385 523020798 /nfs/dbraw/zinc/02/07/98/523020798.db2.gz MBVZNEVQSQJVSE-ZDLGFXPLSA-N 0 0 387.863 3.800 50 30 GHEARN COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC ZINC000013139025 523364678 /nfs/dbraw/zinc/36/46/78/523364678.db2.gz TVXOACPEUGGILI-WSDLNYQXSA-N 0 0 385.445 3.693 50 30 GHEARN COc1ccc(CN=Nc2nc(-c3cccnc3)nc3ccccc32)c(OC)c1 ZINC000001302030 523441333 /nfs/dbraw/zinc/44/13/33/523441333.db2.gz XRTGJXTVBGUUPV-ZVHZXABRSA-N 0 0 385.427 3.577 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1 ZINC000013482360 523665364 /nfs/dbraw/zinc/66/53/64/523665364.db2.gz AUTHIGPVRCOTLD-JBZDTAIVSA-N 0 0 392.455 3.926 50 30 GHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 ZINC000100102190 524006794 /nfs/dbraw/zinc/00/67/94/524006794.db2.gz NMQGNOXFVNBMQE-YUNKPMOVSA-N 0 0 385.460 3.710 50 30 GHEARN Cc1cc(C)nc(N=C(NC=C2C(=O)CC(C)(C)CC2=O)Nc2ccccc2)n1 ZINC000005895075 524575296 /nfs/dbraw/zinc/57/52/96/524575296.db2.gz SXWOAWODZLKHKB-UHFFFAOYSA-N 0 0 391.475 3.625 50 30 GHEARN Cc1cccc(Nc2nnc(SCC(=O)NC3(C#N)CCCC3)s2)c1C ZINC000006785018 524700925 /nfs/dbraw/zinc/70/09/25/524700925.db2.gz DCNSMHZKIWAJEB-UHFFFAOYSA-N 0 0 387.534 3.943 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000002651498 524898065 /nfs/dbraw/zinc/89/80/65/524898065.db2.gz AMRAYOIHWPXTOJ-UHFFFAOYSA-N 0 0 378.457 3.683 50 30 GHEARN O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)C1=CNC1CC1 ZINC000020575762 534853943 /nfs/dbraw/zinc/85/39/43/534853943.db2.gz BDFPESHQPQMGQB-DHDCSXOGSA-N 0 0 394.905 3.528 50 30 GHEARN COc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000020947445 525412716 /nfs/dbraw/zinc/41/27/16/525412716.db2.gz YPNZWRQRFIEJAZ-HXUWFJFHSA-N 0 0 381.451 3.918 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 ZINC000004372859 525514502 /nfs/dbraw/zinc/51/45/02/525514502.db2.gz ODSOGDDMCVTBSG-PXLXIMEGSA-N 0 0 394.452 3.527 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccccc3C)o2)cc1 ZINC000017078462 525515456 /nfs/dbraw/zinc/51/54/56/525515456.db2.gz TZSDHEFUWBAZDR-BKUYFWCQSA-N 0 0 384.457 3.788 50 30 GHEARN C[C@H](OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)N(CCC#N)c1ccccc1 ZINC000032867636 525877913 /nfs/dbraw/zinc/87/79/13/525877913.db2.gz BJUFVGNPYHREIP-INIZCTEOSA-N 0 0 398.434 3.862 50 30 GHEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000005065516 525922205 /nfs/dbraw/zinc/92/22/05/525922205.db2.gz XNQYDZNMPXNIPZ-CYBMUJFWSA-N 0 0 385.420 3.523 50 30 GHEARN Cc1ccc(/N=C2\S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C ZINC000100551758 525973443 /nfs/dbraw/zinc/97/34/43/525973443.db2.gz WDKGBNLQMAVIFI-COPMAWBXSA-N 0 0 395.528 3.614 50 30 GHEARN C=CCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S ZINC000015226402 526389293 /nfs/dbraw/zinc/38/92/93/526389293.db2.gz LNFGBADVCMSMFY-NTEUORMPSA-N 0 0 382.470 3.986 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)CCCCC1 ZINC000004221001 526435676 /nfs/dbraw/zinc/43/56/76/526435676.db2.gz XRHKFSAPMMVXOM-UHFFFAOYSA-N 0 0 378.428 3.559 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccc2c(c1)OCO2 ZINC000002098008 526443152 /nfs/dbraw/zinc/44/31/52/526443152.db2.gz FETFPKFBJMNJSH-OCKHKDLRSA-N 0 0 376.320 3.844 50 30 biogenic GHEARN N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002318060 526506034 /nfs/dbraw/zinc/50/60/34/526506034.db2.gz ABYQOMCFAGECSS-SFHVURJKSA-N 0 0 385.471 3.544 50 30 GHEARN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000241776905 526800201 /nfs/dbraw/zinc/80/02/01/526800201.db2.gz RTLGDWBESDTLFE-SYNHAJSKSA-N 0 0 387.480 3.542 50 30 GHEARN N=C(NOC(=O)Cc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000018161836 526803161 /nfs/dbraw/zinc/80/31/61/526803161.db2.gz KTPIJEJNSHMALF-UHFFFAOYSA-N 0 0 375.384 3.668 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000100455401 527084226 /nfs/dbraw/zinc/08/42/26/527084226.db2.gz SOSFTOLFUHRDOD-MRPLLJTBSA-N 0 0 392.636 3.812 50 30 GHEARN O=C(N=C(NCc1ccccn1)Nc1cc(F)cc(F)c1)c1cccc(F)c1 ZINC000046126915 570210221 /nfs/dbraw/zinc/21/02/21/570210221.db2.gz ARIZVPHHAACAGU-UHFFFAOYSA-N 0 0 384.361 3.897 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 ZINC000000628576 570211298 /nfs/dbraw/zinc/21/12/98/570211298.db2.gz HZHIEBKMBNOTCC-IBGZPJMESA-N 0 0 385.460 3.568 50 30 biogenic GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1 ZINC000000625941 570211465 /nfs/dbraw/zinc/21/14/65/570211465.db2.gz ARUASAPCMDUTAY-ABAIWWIYSA-N 0 0 375.471 3.567 50 30 GHEARN COc1cccc(/C=N/n2c(=O)c3ccccc3nc2-c2cccc(OC)c2)c1 ZINC000000726810 570221058 /nfs/dbraw/zinc/22/10/58/570221058.db2.gz DHCPPIWBJNTMTQ-BUVRLJJBSA-N 0 0 385.423 3.963 50 30 GHEARN Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1-c1cccc(C)c1 ZINC000044030216 570230159 /nfs/dbraw/zinc/23/01/59/570230159.db2.gz VOKRFIGDPDAQQD-UHFFFAOYSA-N 0 0 377.473 3.621 50 30 GHEARN C=C(C)CNC(=O)c1cncn1-c1ccc(-c2c(OC)cccc2OC)cc1 ZINC000023313898 570238212 /nfs/dbraw/zinc/23/82/12/570238212.db2.gz MAXZMSUZSIDUBS-UHFFFAOYSA-N 0 0 377.444 3.862 50 30 GHEARN COc1ccc(Br)c(C(=O)C(C#N)=NNc2ccc(F)cc2)c1 ZINC000001048658 570238596 /nfs/dbraw/zinc/23/85/96/570238596.db2.gz XVGJIRVKTYJYEW-RCCKNPSSSA-N 0 0 376.185 3.771 50 30 GHEARN C=CCc1cc(C(=O)Nc2ccccc2N2CCCC2=O)cc(OC)c1OC ZINC000012975023 570239920 /nfs/dbraw/zinc/23/99/20/570239920.db2.gz VMILPQUXOFGYRX-UHFFFAOYSA-N 0 0 380.444 3.811 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2ccc(C)nc2)c1C#N ZINC000012847780 570265639 /nfs/dbraw/zinc/26/56/39/570265639.db2.gz VXIKMVPTLWFXQP-UHFFFAOYSA-N 0 0 380.448 3.591 50 30 GHEARN N#CCc1ccc([C@@H](C#N)C(=O)CCC(=O)[C@H](C#N)c2ccc(CC#N)cc2)cc1 ZINC000001613742 570266106 /nfs/dbraw/zinc/26/61/06/570266106.db2.gz ZAHKXGNVQAXESN-FGZHOGPDSA-N 0 0 394.434 3.652 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000002063666 570273206 /nfs/dbraw/zinc/27/32/06/570273206.db2.gz QZFQTBALAXBUTK-FQEVSTJZSA-N 0 0 397.471 3.973 50 30 GHEARN COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o/c1=N\OC(C)=O ZINC000020849217 570281878 /nfs/dbraw/zinc/28/18/78/570281878.db2.gz WGDZYCSDDKQNQG-QOCHGBHMSA-N 0 0 386.791 3.726 50 30 GHEARN CSCc1nnc(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)o1 ZINC000022094323 570305741 /nfs/dbraw/zinc/30/57/41/570305741.db2.gz OPRFGPZUFDESBL-UHFFFAOYSA-N 0 0 376.507 3.588 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(Cl)cc1 ZINC000027016167 570306500 /nfs/dbraw/zinc/30/65/00/570306500.db2.gz GJUARQBMAZFDOA-INIZCTEOSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCNC(=S)Nc1ccc2c(c1)nc(CSc1nc(C)cc(C)n1)n2C ZINC000012323681 570314299 /nfs/dbraw/zinc/31/42/99/570314299.db2.gz PTJNDILFYWLQKU-UHFFFAOYSA-N 0 0 398.561 3.745 50 30 GHEARN C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@@H](OCC)[C@@]12CCCO2 ZINC000222304102 570374517 /nfs/dbraw/zinc/37/45/17/570374517.db2.gz ATKYQLOGPJYSHH-ZHALLVOQSA-N 0 0 399.409 3.727 50 30 GHEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000004694956 570393880 /nfs/dbraw/zinc/39/38/80/570393880.db2.gz ZNALQEZOEFVEEJ-XSFVSMFZSA-N 0 0 397.412 3.809 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000025070518 570405411 /nfs/dbraw/zinc/40/54/11/570405411.db2.gz WSYLZLQZHJFOSU-SFHVURJKSA-N 0 0 382.430 3.772 50 30 GHEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)Nc1ccccc1C(F)(F)F ZINC000090730955 570413463 /nfs/dbraw/zinc/41/34/63/570413463.db2.gz DYABTEIIRODIIQ-UHFFFAOYSA-N 0 0 392.333 3.638 50 30 GHEARN CC(=O)Nc1cccc(/N=C2\NN=C(c3ccc4c(c3)OCCCO4)CS2)c1 ZINC000026144311 570423146 /nfs/dbraw/zinc/42/31/46/570423146.db2.gz OUYVJNVRENXOPL-UHFFFAOYSA-N 0 0 396.472 3.535 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(F)cc1 ZINC000005409215 570438539 /nfs/dbraw/zinc/43/85/39/570438539.db2.gz TWPBIHBYUATHRE-RHSMWYFYSA-N 0 0 387.432 3.645 50 30 GHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1 ZINC000002793239 570518236 /nfs/dbraw/zinc/51/82/36/570518236.db2.gz BMIHIUPMIPCTGY-VXLYETTFSA-N 0 0 399.432 3.627 50 30 GHEARN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169681503 570601977 /nfs/dbraw/zinc/60/19/77/570601977.db2.gz GHCPBIQJMTUHIB-FPOVZHCZSA-N 0 0 381.907 3.510 50 30 GHEARN NC(=NOCc1cc(-c2ccccc2)on1)c1ccc(N2CCCCC2)nc1 ZINC000058368490 570729308 /nfs/dbraw/zinc/72/93/08/570729308.db2.gz CIAUTQAPSLFANM-UHFFFAOYSA-N 0 0 377.448 3.564 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(F)cc1 ZINC000004736235 570729562 /nfs/dbraw/zinc/72/95/62/570729562.db2.gz UBJQFBUUTKHYPC-NSHDSACASA-N 0 0 389.481 3.846 50 30 GHEARN N#CCCN(C(=O)CSc1nc2ccccc2n1CCC#N)c1ccccc1 ZINC000012970774 570732884 /nfs/dbraw/zinc/73/28/84/570732884.db2.gz KUPYUQSZDBGMOG-UHFFFAOYSA-N 0 0 389.484 3.989 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000001074424 570750342 /nfs/dbraw/zinc/75/03/42/570750342.db2.gz FWXVAFIAAHCIDT-KRWDZBQOSA-N 0 0 376.338 3.540 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000004485607 570806124 /nfs/dbraw/zinc/80/61/24/570806124.db2.gz ITLVBHYVLYOYER-UHFFFAOYSA-N 0 0 381.457 3.724 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccncc1 ZINC000018195877 570808615 /nfs/dbraw/zinc/80/86/15/570808615.db2.gz SPCIWHKEBDVFPW-SFHVURJKSA-N 0 0 386.455 3.761 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018197368 570808966 /nfs/dbraw/zinc/80/89/66/570808966.db2.gz YXBIBRAWAVPYQB-KZULUSFZSA-N 0 0 393.428 3.664 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018197354 570809032 /nfs/dbraw/zinc/80/90/32/570809032.db2.gz COTJCOIZJPLKFQ-BBATYDOGSA-N 0 0 393.428 3.664 50 30 GHEARN N#Cc1c2c(n(C[C@@H]3CCCO3)c1NC(=O)CSc1ccccn1)CCCC2 ZINC000033143968 570827777 /nfs/dbraw/zinc/82/77/77/570827777.db2.gz LIBIUSIHFACMRD-HNNXBMFYSA-N 0 0 396.516 3.543 50 30 GHEARN N#CCN(C(=O)COC(=O)c1ccccc1SC(F)F)c1ccccc1 ZINC000032884902 570884637 /nfs/dbraw/zinc/88/46/37/570884637.db2.gz BPHLWZHLHZDFFT-UHFFFAOYSA-N 0 0 376.384 3.715 50 30 GHEARN CCCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CCC#N)cc1 ZINC000012597083 570885053 /nfs/dbraw/zinc/88/50/53/570885053.db2.gz DOFKJVSYAVRCQH-FQEVSTJZSA-N 0 0 392.459 3.545 50 30 GHEARN C=CCn1c(C)nnc1SCc1nc(=O)c2c(-c3ccco3)csc2[nH]1 ZINC000012599258 570886007 /nfs/dbraw/zinc/88/60/07/570886007.db2.gz AYLQUAYFUVQSHN-UHFFFAOYSA-N 0 0 385.474 3.623 50 30 GHEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2COc2ccccc2)c1 ZINC000015988023 570910669 /nfs/dbraw/zinc/91/06/69/570910669.db2.gz YCNHWPFRELPOSP-GIJQJNRQSA-N 0 0 389.824 3.590 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000016890790 570917115 /nfs/dbraw/zinc/91/71/15/570917115.db2.gz YTOGKJYSVRMJBN-UHFFFAOYSA-N 0 0 398.484 3.504 50 30 GHEARN CC(C)(C)NC(=NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000016286559 570920680 /nfs/dbraw/zinc/92/06/80/570920680.db2.gz MJONYABOSUZTIA-UHFFFAOYSA-N 0 0 395.322 3.973 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(O)c1 ZINC000018166898 570951220 /nfs/dbraw/zinc/95/12/20/570951220.db2.gz DECJQFKAVCPBIM-GLEDVZQVSA-N 0 0 395.484 3.847 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000018209395 570951770 /nfs/dbraw/zinc/95/17/70/570951770.db2.gz YEXLYAOBQPXVBP-IEEVUCOHSA-N 0 0 394.283 3.863 50 30 GHEARN COc1cc2c(cc1/C=C1\S/C(=N\c3cc(C)cc(C)c3)NC1=O)OCO2 ZINC000002116904 570952990 /nfs/dbraw/zinc/95/29/90/570952990.db2.gz UFBMSMZDAJBFCQ-LSCVHKIXSA-N 0 0 382.441 3.932 50 30 GHEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000001129059 570953667 /nfs/dbraw/zinc/95/36/67/570953667.db2.gz JCAMNNTYVLRBDL-MRXNPFEDSA-N 0 0 375.222 3.926 50 30 GHEARN COCCOC(=NC(=O)c1ccc(OC)cc1)N[C@@H]1CCCc2ccccc21 ZINC000004807267 570997957 /nfs/dbraw/zinc/99/79/57/570997957.db2.gz ZUXROWHWCRQMOX-HXUWFJFHSA-N 0 0 382.460 3.522 50 30 GHEARN N#Cc1c(N)sc2c1CCN(c1cc(C(=O)OC3CCCCC3)ccn1)C2 ZINC000170654092 570998922 /nfs/dbraw/zinc/99/89/22/570998922.db2.gz UDKSQUDTUQAWNE-UHFFFAOYSA-N 0 0 382.489 3.649 50 30 GHEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2CC(=O)Nc2nccs2)cn1 ZINC000065394300 571000747 /nfs/dbraw/zinc/00/07/47/571000747.db2.gz BHBQCGBWJTVNLV-UHFFFAOYSA-N 0 0 390.472 3.695 50 30 GHEARN C#Cc1cccc(NC(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 ZINC000045987966 571009883 /nfs/dbraw/zinc/00/98/83/571009883.db2.gz JEEZJRKVSNRWIT-UHFFFAOYSA-N 0 0 388.393 3.872 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1 ZINC000004814739 571042712 /nfs/dbraw/zinc/04/27/12/571042712.db2.gz KHZVQSJRGKXEJJ-UHFFFAOYSA-N 0 0 398.517 3.591 50 30 GHEARN N#Cc1cc(C(=O)N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)ccc1F ZINC000286143830 834759483 /nfs/dbraw/zinc/75/94/83/834759483.db2.gz ZBINFIMDOWOJRE-SUMWQHHRSA-N 0 0 378.325 3.664 50 30 GHEARN COc1ccc(/C=C2\CSC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000013014770 835738022 /nfs/dbraw/zinc/73/80/22/835738022.db2.gz WRNUUUREXVLBJO-BGPOSVGRSA-N 0 0 384.453 3.898 50 30 GHEARN O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000014242774 839346480 /nfs/dbraw/zinc/34/64/80/839346480.db2.gz OPWPFLTZEQZVDF-FNORWQNLSA-N 0 0 388.423 3.696 50 30 GHEARN Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1O ZINC000002640998 861458202 /nfs/dbraw/zinc/45/82/02/861458202.db2.gz OIOHCCXOWCVXAN-LLVKDONJSA-N 0 0 384.457 3.554 50 30 GHEARN N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 ZINC000002658038 861483195 /nfs/dbraw/zinc/48/31/95/861483195.db2.gz RNUPEVJZDNIMRA-UHFFFAOYSA-N 0 0 375.350 3.666 50 30 GHEARN C[C@@H](CCc1ccccc1)NC(=O)CON=Cc1ccc(OC(F)F)cc1 ZINC000254293284 851076142 /nfs/dbraw/zinc/07/61/42/851076142.db2.gz TYBRQKIIAKPSPD-HNNXBMFYSA-N 0 0 376.403 3.776 50 30 GHEARN O=C(ON=Cc1ccc(OC(F)F)cc1)[C@H]1CCCN1C(=O)c1cccs1 ZINC000254307177 851189501 /nfs/dbraw/zinc/18/95/01/851189501.db2.gz GEGZUCZATUGXJM-CQSZACIVSA-N 0 0 394.399 3.531 50 30 GHEARN COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000057999374 862311320 /nfs/dbraw/zinc/31/13/20/862311320.db2.gz UIWOEHAXWVNHMH-QCLNCQLRSA-N 0 0 397.500 3.902 50 30 GHEARN C=CCn1c(SCC(=O)NCC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000003382637 862377948 /nfs/dbraw/zinc/37/79/48/862377948.db2.gz LCGIPPCNDCDHCJ-CYBMUJFWSA-N 0 0 390.578 3.936 50 30 GHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1ccncc1 ZINC000003390204 862381299 /nfs/dbraw/zinc/38/12/99/862381299.db2.gz RYRORMLYNUWPPL-UHFFFAOYSA-N 0 0 395.488 3.649 50 30 GHEARN C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccoc1C ZINC000006911052 862393006 /nfs/dbraw/zinc/39/30/06/862393006.db2.gz YPLZEFBMVWUFRJ-UHFFFAOYSA-N 0 0 393.472 3.641 50 30 GHEARN CC(=NOCC(=O)Nc1ccc(C)c2ncccc12)c1ccc2c(c1)OCO2 ZINC000254715807 853672078 /nfs/dbraw/zinc/67/20/78/853672078.db2.gz VVHJLGCGUFPBNZ-UHFFFAOYSA-N 0 0 377.400 3.651 50 30 GHEARN CCC1(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)CCCC1 ZINC000084735396 854415437 /nfs/dbraw/zinc/41/54/37/854415437.db2.gz GUQZEZYIAABGJT-UHFFFAOYSA-N 0 0 391.537 3.846 50 30 GHEARN CSc1ccc(N(C)S(=O)(=O)c2cccc(Br)c2C#N)cc1 ZINC000253418720 855093390 /nfs/dbraw/zinc/09/33/90/855093390.db2.gz MOMCQUYBTLBXNO-UHFFFAOYSA-N 0 0 397.319 3.868 50 30 GHEARN Nc1oc2ccc(C#Cc3ccccc3)cc2c(=O)c1C(=O)NCc1ccccc1 ZINC000253424878 855101008 /nfs/dbraw/zinc/10/10/08/855101008.db2.gz QUMPUROSBDTYJA-UHFFFAOYSA-N 0 0 394.430 3.705 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc3[nH]c(=O)oc3c2)nnc1C1CCCCC1 ZINC000008391906 856188343 /nfs/dbraw/zinc/18/83/43/856188343.db2.gz UPDSQMQUZQFRMU-UHFFFAOYSA-N 0 0 398.488 3.921 50 30 GHEARN Cc1cccc(Nc2nnc(SCc3cc(=O)n4ncc(C#N)c4[nH]3)s2)c1 ZINC000040114207 856667844 /nfs/dbraw/zinc/66/78/44/856667844.db2.gz VGKKBJGIGZZPFK-UHFFFAOYSA-N 0 0 395.473 3.502 50 30 GHEARN C=CCN1c2ccc(NC(=O)Cc3ccc(OC)cc3)cc2OCC(C)(C)C1=O ZINC000008958706 856674652 /nfs/dbraw/zinc/67/46/52/856674652.db2.gz CGUNVPLRKMJIDV-UHFFFAOYSA-N 0 0 394.471 3.814 50 30 GHEARN Cc1ccc(OCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c(C)c1 ZINC000009328128 857640266 /nfs/dbraw/zinc/64/02/66/857640266.db2.gz WAIOJLLXDARENS-UHFFFAOYSA-N 0 0 392.484 3.858 50 30 GHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002445568 859303272 /nfs/dbraw/zinc/30/32/72/859303272.db2.gz XRGDNALVSFCCLB-FIKYGGOLSA-N 0 0 386.459 3.577 50 30 GHEARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@H]2C#N)c1 ZINC000328588104 860173936 /nfs/dbraw/zinc/17/39/36/860173936.db2.gz TXGGNGFWQKAUAN-LRYKZCBQSA-N 0 0 381.476 3.998 50 30 GHEARN COc1ccc([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc1OC ZINC000020029514 860470781 /nfs/dbraw/zinc/47/07/81/860470781.db2.gz BLVUNBOAMWURCG-LLVKDONJSA-N 0 0 394.456 3.550 50 30 GHEARN O=C(Cn1ccc2c1cccc2Br)Nc1n[nH]c([C@@H]2CCCO2)n1 ZINC000095477401 860599425 /nfs/dbraw/zinc/59/94/25/860599425.db2.gz LEHQQBWQMFYLSC-ZDUSSCGKSA-N 0 0 390.241 3.662 50 30 GHEARN COc1ccc(OC)c(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)c1 ZINC000020573085 860610461 /nfs/dbraw/zinc/61/04/61/860610461.db2.gz NMIYBOUIHHIEQB-NDENLUEZSA-N 0 0 395.455 3.930 50 30 GHEARN C[C@@H](NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C#N)cc1)c1nccn1C ZINC000596900545 864526104 /nfs/dbraw/zinc/52/61/04/864526104.db2.gz PZHIHTAREYKDMC-CQSZACIVSA-N 0 0 391.479 3.658 50 30 GHEARN Cc1cn2c(/C=C\C(=O)c3ccc(N4CCOCC4)c(F)c3)c(C)nc2s1 ZINC000096930401 866302604 /nfs/dbraw/zinc/30/26/04/866302604.db2.gz XMDIEDQDISWRAK-WAYWQWQTSA-N 0 0 385.464 3.884 50 30 GHEARN COC(=O)c1cccc(N=Cc2ccc(OC)c(I)c2)c1 ZINC000252628075 882433783 /nfs/dbraw/zinc/43/37/83/882433783.db2.gz SHPAMAWFROQGHH-UHFFFAOYSA-N 0 0 395.196 3.837 50 30 GHEARN C=CCOC(=O)c1c(N)n(-c2ccccc2OCC)c2nc3ccccc3nc21 ZINC000002219884 883102938 /nfs/dbraw/zinc/10/29/38/883102938.db2.gz UELFZZAPQSNUGK-UHFFFAOYSA-N 0 0 388.427 3.897 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000111971118 888468116 /nfs/dbraw/zinc/46/81/16/888468116.db2.gz MSFKIAMSWGMJFA-JTQLQIEISA-N 0 0 382.272 3.829 50 30 GHEARN Cc1nc(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)[nH]c1Cc1ccc(O)cc1 ZINC000012372025 898902716 /nfs/dbraw/zinc/90/27/16/898902716.db2.gz ZOKCEBZGPRYTCH-UHFFFAOYSA-N 0 0 395.488 3.562 50 30 GHEARN COc1ccc(Cc2nc(C#N)c(N3CCN(c4ccc(F)cc4)CC3)o2)cc1 ZINC000027562621 900337296 /nfs/dbraw/zinc/33/72/96/900337296.db2.gz ZLVWGNHLNSBOLY-UHFFFAOYSA-N 0 0 392.434 3.611 50 30 GHEARN C[C@@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(C#N)c1 ZINC000028682361 900383609 /nfs/dbraw/zinc/38/36/09/900383609.db2.gz QCQNWMXCOHHNRL-LLVKDONJSA-N 0 0 379.470 3.935 50 30 GHEARN CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1OC ZINC000096447773 914550232 /nfs/dbraw/zinc/55/02/32/914550232.db2.gz JTTXCRZQGNQFOS-KUGGDMIFSA-N 0 0 394.427 3.549 50 30 GHEARN C=CCn1c2c(c(=O)n(-c3cc(OC(C)C)c(Cl)cc3F)c1=O)CCCC2 ZINC000096579808 914776319 /nfs/dbraw/zinc/77/63/19/914776319.db2.gz ZQOSTIYEYUATSK-UHFFFAOYSA-N 0 0 392.858 3.644 50 30 GHEARN CCOC(=O)N1C/C(=C\c2cccc(C#N)c2)C(=O)/C(=C/c2cccc(C#N)c2)C1 ZINC000096939564 915227234 /nfs/dbraw/zinc/22/72/34/915227234.db2.gz GRMGPRGEKXQNCP-XHQRYOPUSA-N 0 0 397.434 3.938 50 30 GHEARN CN=c1scc(-c2cc(OC)ccc2OC)n1N=C1CCc2ccccc21 ZINC000254392990 916630168 /nfs/dbraw/zinc/63/01/68/916630168.db2.gz NVIMTFIPLQEROC-UHFFFAOYSA-N 0 0 379.485 3.963 50 30 GHEARN Fc1ccccc1-c1csc(=NC[C@H]2CCCO2)n1N=Cc1cccnc1 ZINC000254499131 916774696 /nfs/dbraw/zinc/77/46/96/916774696.db2.gz JATOLTDZWSSLDQ-MRXNPFEDSA-N 0 0 382.464 3.713 50 30 GHEARN COC(=O)c1ccc(F)c(CON=Cc2ccc(OC(F)F)c(OC)c2)c1 ZINC000254506670 916777565 /nfs/dbraw/zinc/77/75/65/916777565.db2.gz XVDBYRFEUCGCPB-UHFFFAOYSA-N 0 0 383.322 3.773 50 30 GHEARN O=C([C@@H]1CC(=O)N(Cc2ccccc2)C1)N1CCCSC1=Nc1ccccc1 ZINC000254615137 916853770 /nfs/dbraw/zinc/85/37/70/916853770.db2.gz VDSWYOXCJUXMSB-GOSISDBHSA-N 0 0 393.512 3.688 50 30 GHEARN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1)c1ccccc1 ZINC000040134729 1019099385 /nfs/dbraw/zinc/09/93/85/1019099385.db2.gz ZWBVBDHBDTZYOE-VKQKAZQBSA-N 0 0 399.516 3.632 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1F ZINC000006670299 203757385 /nfs/dbraw/zinc/75/73/85/203757385.db2.gz VNQHFAXBPAYPFX-UHFFFAOYSA-N 0 0 397.406 3.721 50 30 GHEARN C=CCn1c2nnc(Nc3ccc(OC)cc3)n2c2sc3c(c2c1=O)CCC3 ZINC000001109419 203777931 /nfs/dbraw/zinc/77/79/31/203777931.db2.gz VUUUACKGGJLAJX-UHFFFAOYSA-N 0 0 393.472 3.533 50 30 GHEARN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NCc1ccccc1 ZINC000000666161 203847328 /nfs/dbraw/zinc/84/73/28/203847328.db2.gz VNJSNJIBTCGAPL-LPYMAVHISA-N 0 0 383.908 3.832 50 30 GHEARN N#Cc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c4c(cccc42)CC3)C1 ZINC000001099708 203883587 /nfs/dbraw/zinc/88/35/87/203883587.db2.gz JDDSTBKJFYWBTA-GOSISDBHSA-N 0 0 381.435 3.802 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2C1 ZINC000004719204 204068163 /nfs/dbraw/zinc/06/81/63/204068163.db2.gz DUSBHRSOVDMWOQ-VIFPVBQESA-N 0 0 386.389 3.813 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000004892865 204087700 /nfs/dbraw/zinc/08/77/00/204087700.db2.gz ASUUYXFAZQGOMM-YCIYHOANSA-N 0 0 397.405 3.575 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 ZINC000004914865 204091436 /nfs/dbraw/zinc/09/14/36/204091436.db2.gz UNONXRNYMUREFK-KDOFPFPSSA-N 0 0 395.430 3.847 50 30 GHEARN CNC(=S)N/N=C/c1ccc(OCCOc2ccc(C(C)(C)C)cc2)cc1 ZINC000004603824 204056742 /nfs/dbraw/zinc/05/67/42/204056742.db2.gz KTFGDDHFBFXZPR-HZHRSRAPSA-N 0 0 385.533 3.870 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\c1ccccc1 ZINC000004648580 204059942 /nfs/dbraw/zinc/05/99/42/204059942.db2.gz WXKSIDVMRUQTBO-DPBNUBQISA-N 0 0 398.484 3.954 50 30 GHEARN Cc1cccc(OCc2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1 ZINC000005294145 204124119 /nfs/dbraw/zinc/12/41/19/204124119.db2.gz FQWSDRNKNCSPAW-CQSZACIVSA-N 0 0 394.456 3.948 50 30 GHEARN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1C#N ZINC000004949050 204095818 /nfs/dbraw/zinc/09/58/18/204095818.db2.gz KVPJQAJINXOIHI-UHFFFAOYSA-N 0 0 398.488 3.685 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c3nc(-c4ccccn4)nn3cnc1O2 ZINC000005351418 204127875 /nfs/dbraw/zinc/12/78/75/204127875.db2.gz OTJBEZQVTROIGD-GOSISDBHSA-N 0 0 395.422 3.718 50 30 GHEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005860973 204154987 /nfs/dbraw/zinc/15/49/87/204154987.db2.gz FIMHSOQCZMIDQR-INIZCTEOSA-N 0 0 397.500 3.844 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197260 204169984 /nfs/dbraw/zinc/16/99/84/204169984.db2.gz JTCKYSYEJBNINA-INIZCTEOSA-N 0 0 395.396 3.694 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1n[nH]c3ccccc31)CCCCC2 ZINC000005903006 204157501 /nfs/dbraw/zinc/15/75/01/204157501.db2.gz RJPHHBVVYGQNQG-UHFFFAOYSA-N 0 0 394.456 3.560 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1 ZINC000005447958 204133013 /nfs/dbraw/zinc/13/30/13/204133013.db2.gz LJIIXYBURJBJOW-ZZXKWVIFSA-N 0 0 380.347 3.834 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2C1 ZINC000005485565 204135798 /nfs/dbraw/zinc/13/57/98/204135798.db2.gz FVESJTYAYKLAIJ-ZDUSSCGKSA-N 0 0 392.484 3.866 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000005563882 204139928 /nfs/dbraw/zinc/13/99/28/204139928.db2.gz HBQDZXIOFDGMKM-OAQYLSRUSA-N 0 0 389.455 3.697 50 30 GHEARN Oc1ccc(Br)c(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000005571732 204140238 /nfs/dbraw/zinc/14/02/38/204140238.db2.gz GXIBIDMPQOWKRE-UDWIEESQSA-N 0 0 394.700 3.964 50 30 GHEARN Cc1ccc(C)n1-c1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1 ZINC000005643740 204145092 /nfs/dbraw/zinc/14/50/92/204145092.db2.gz OGBANYMAEOYFAA-UHFFFAOYSA-N 0 0 379.441 3.823 50 30 GHEARN CCOC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809990 204210947 /nfs/dbraw/zinc/21/09/47/204210947.db2.gz CSFZDOUTXJFVPI-SFHVURJKSA-N 0 0 391.518 3.535 50 30 GHEARN CC(=O)C1=NN(c2cccc(Cl)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809968 204210995 /nfs/dbraw/zinc/21/09/95/204210995.db2.gz FWJNEHSXKFSPDE-MRXNPFEDSA-N 0 0 381.910 3.906 50 30 GHEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000006831485 204213617 /nfs/dbraw/zinc/21/36/17/204213617.db2.gz ZQQDCUGZFKMQPK-UHFFFAOYSA-N 0 0 388.471 3.639 50 30 GHEARN Cc1ccc(NC(=NS(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000006349597 204175525 /nfs/dbraw/zinc/17/55/25/204175525.db2.gz GDDGLWXJEAXWIF-UHFFFAOYSA-N 0 0 395.488 3.671 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3c4ccccc4sc3=O)sc2C1 ZINC000006662018 204190623 /nfs/dbraw/zinc/19/06/23/204190623.db2.gz CLCGPFPCOSZDPV-LLVKDONJSA-N 0 0 383.498 3.760 50 30 GHEARN COc1ccc(OC)c([C@H](C)NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 ZINC000007097491 204232447 /nfs/dbraw/zinc/23/24/47/204232447.db2.gz BFVDULGIQWANIQ-HNNXBMFYSA-N 0 0 399.516 3.865 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl)CCC2 ZINC000007980570 204256634 /nfs/dbraw/zinc/25/66/34/204256634.db2.gz WMRCTAYRFFWVIT-UHFFFAOYSA-N 0 0 396.255 3.606 50 30 GHEARN Cc1cccc(/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)n1 ZINC000009009631 204296339 /nfs/dbraw/zinc/29/63/39/204296339.db2.gz LXVSOJRCRJVFND-CYBMUJFWSA-N 0 0 376.279 3.614 50 30 GHEARN N#Cc1ccccc1NC(=O)COc1cccc(C(=O)NCc2ccccc2)c1 ZINC000008130504 204262652 /nfs/dbraw/zinc/26/26/52/204262652.db2.gz RFCZWXFOSKKTEN-UHFFFAOYSA-N 0 0 385.423 3.506 50 30 GHEARN C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sccc1C#N ZINC000008177116 204264801 /nfs/dbraw/zinc/26/48/01/204264801.db2.gz AMIUCHAZMPJUIG-SECBINFHSA-N 0 0 391.503 3.796 50 30 GHEARN CCOCCCNc1oc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc1C#N ZINC000008253216 204268527 /nfs/dbraw/zinc/26/85/27/204268527.db2.gz VPGBXFYNSOZDDP-BQYQJAHWSA-N 0 0 387.436 3.581 50 30 GHEARN CCCCCCCn1c(SC/C=C(\C)Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000008435182 204276988 /nfs/dbraw/zinc/27/69/88/204276988.db2.gz ZPPJVDPKYODHQQ-FMIVXFBMSA-N 0 0 384.933 3.628 50 30 biogenic GHEARN CCOC(=O)c1cc(C#N)c(=S)n2c1NCN(c1ccccc1OCC)C2 ZINC000009419939 204310001 /nfs/dbraw/zinc/31/00/01/204310001.db2.gz PHBZTRNLINNESU-UHFFFAOYSA-N 0 0 384.461 3.512 50 30 GHEARN CCOc1ccc(CCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000010675674 204338391 /nfs/dbraw/zinc/33/83/91/204338391.db2.gz CGGYOWZTJODFIV-UHFFFAOYSA-N 0 0 398.528 3.990 50 30 GHEARN Cc1nc(C2CC2)nc(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)c1C#N ZINC000037170588 205023200 /nfs/dbraw/zinc/02/32/00/205023200.db2.gz IHVXPWNZPJOWCL-CYBMUJFWSA-N 0 0 384.480 3.812 50 30 GHEARN N#Cc1cc2c(nc1SCc1cc([N+](=O)[O-])cc3c1OCOC3)CCCC2=O ZINC000040039643 205046536 /nfs/dbraw/zinc/04/65/36/205046536.db2.gz SWUGTXFTAUAUCY-UHFFFAOYSA-N 0 0 397.412 3.539 50 30 GHEARN Cc1ccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)CC2=O)c(F)c1 ZINC000048340599 205119807 /nfs/dbraw/zinc/11/98/07/205119807.db2.gz VJTOEAMTKXEQRH-GFCCVEGCSA-N 0 0 383.448 3.548 50 30 GHEARN C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1nc(-c2ccccc2)c[nH]1 ZINC000058159491 205166432 /nfs/dbraw/zinc/16/64/32/205166432.db2.gz BIPZBXLCYNCZAA-GFCCVEGCSA-N 0 0 386.864 3.641 50 30 GHEARN CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 ZINC000090607627 205273887 /nfs/dbraw/zinc/27/38/87/205273887.db2.gz WZDWRYLNKZFDLZ-UHFFFAOYSA-N 0 0 399.878 3.834 50 30 GHEARN Cc1cccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)CC2=O)c1C ZINC000069610426 205277310 /nfs/dbraw/zinc/27/73/10/205277310.db2.gz YZSDVCPWGBEAMN-AWEZNQCLSA-N 0 0 379.485 3.717 50 30 GHEARN C[C@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc2c1CN(c1nccs1)C2 ZINC000095444062 205458402 /nfs/dbraw/zinc/45/84/02/205458402.db2.gz ANDVLOWXDMQWCQ-AWEZNQCLSA-N 0 0 390.468 3.941 50 30 GHEARN CCCCOc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1 ZINC000004275201 205744001 /nfs/dbraw/zinc/74/40/01/205744001.db2.gz WTIWWSWUZSFGDR-UHFFFAOYSA-N 0 0 397.500 3.956 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-2 ZINC000002977481 206037737 /nfs/dbraw/zinc/03/77/37/206037737.db2.gz PZIXHZICNOFPOX-KRWDZBQOSA-N 0 0 380.429 3.731 50 30 GHEARN COc1nccc(-c2cccc(C(=O)N(C)CCC[C@@H]3CCCO3)c2)c1C#N ZINC000299785980 206189638 /nfs/dbraw/zinc/18/96/38/206189638.db2.gz QPNDWYGWDXWGDP-GOSISDBHSA-N 0 0 379.460 3.660 50 30 GHEARN C=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 ZINC000012873325 221240368 /nfs/dbraw/zinc/24/03/68/221240368.db2.gz RCJCJODAQSQWCM-UHFFFAOYSA-N 0 0 377.535 3.584 50 30 GHEARN Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931472 136189299 /nfs/dbraw/zinc/18/92/99/136189299.db2.gz DSMVRSAPHCWFSZ-QJOMJCCJSA-N 0 0 381.476 3.701 50 30 GHEARN COC(=O)c1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 ZINC000217635670 534242604 /nfs/dbraw/zinc/24/26/04/534242604.db2.gz WSRSZHQBXMKXDL-HNNXBMFYSA-N 0 0 378.380 3.783 50 30 biogenic GHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Cl)cc1 ZINC000100703280 518343878 /nfs/dbraw/zinc/34/38/78/518343878.db2.gz HXYWLFLLMJLKQJ-QOCHGBHMSA-N 0 0 383.860 3.689 50 30 GHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1NC(=O)c1cccc(C)c1 ZINC000022199243 518593295 /nfs/dbraw/zinc/59/32/95/518593295.db2.gz LWNVTQYYWGIJFU-UHFFFAOYSA-N 0 0 394.471 3.829 50 30 GHEARN C=CCN(CC(=O)NC(=O)Nc1ccc(OC)cc1)Cc1ccc(Cl)s1 ZINC000018939468 518756178 /nfs/dbraw/zinc/75/61/78/518756178.db2.gz HVBVHORHPQSVSI-UHFFFAOYSA-N 0 0 393.896 3.746 50 30 GHEARN C=CCNC(=O)COc1ccccc1-c1noc(COc2ccc(Cl)cc2)n1 ZINC000033325184 518895730 /nfs/dbraw/zinc/89/57/30/518895730.db2.gz XDENMFIHMNGSAE-UHFFFAOYSA-N 0 0 399.834 3.650 50 30 GHEARN C=CCNC(=O)[C@@H]1C[C@H](c2ccc(F)c(C)c2)CN(C(=O)c2ccccc2)C1 ZINC000034715490 518921101 /nfs/dbraw/zinc/92/11/01/518921101.db2.gz ZNUBMCDTVMBSHB-VQTJNVASSA-N 0 0 380.463 3.682 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1 ZINC000034710133 518929242 /nfs/dbraw/zinc/92/92/42/518929242.db2.gz REBRSEGPZFEUNU-RDJZCZTQSA-N 0 0 380.410 3.697 50 30 GHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccccc1)CCC3 ZINC000000628136 519159800 /nfs/dbraw/zinc/15/98/00/519159800.db2.gz JVXDYBJYRMSBMF-UHFFFAOYSA-N 0 0 397.525 3.864 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000006602237 519172237 /nfs/dbraw/zinc/17/22/37/519172237.db2.gz LZZYKTNRQUYNHJ-UHFFFAOYSA-N 0 0 387.534 3.705 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C ZINC000012851231 519172326 /nfs/dbraw/zinc/17/23/26/519172326.db2.gz NCZWJEWMUYIXEM-UHFFFAOYSA-N 0 0 395.326 3.883 50 30 GHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc(CC)cc2c1=O ZINC000003268740 519205706 /nfs/dbraw/zinc/20/57/06/519205706.db2.gz IBVJHFGUWZUNLV-UHFFFAOYSA-N 0 0 391.562 3.747 50 30 GHEARN C=CCn1c2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2sc1=O ZINC000046017767 519263275 /nfs/dbraw/zinc/26/32/75/519263275.db2.gz CSOXSOLHNPAQMX-UHFFFAOYSA-N 0 0 388.514 3.975 50 30 GHEARN CC(=O)Nc1ccc(/N=C/c2c(C)c(C#N)c3[nH]c4cc(C)ccc4n3c2=O)cc1 ZINC000100312346 519709103 /nfs/dbraw/zinc/70/91/03/519709103.db2.gz HWRIJAQKYHBOIJ-BRJLIKDPSA-N 0 0 397.438 3.978 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000101662509 520068818 /nfs/dbraw/zinc/06/88/18/520068818.db2.gz JMRUHUAVKUZUQH-LJQANCHMSA-N 0 0 379.888 3.950 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000100257112 520258770 /nfs/dbraw/zinc/25/87/70/520258770.db2.gz SCPZAFBBQJVDAI-GFCCVEGCSA-N 0 0 381.259 3.711 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000005060624 520538840 /nfs/dbraw/zinc/53/88/40/520538840.db2.gz HYWJEEZWCUIWJN-ATVHPVEESA-N 0 0 397.452 3.944 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1 ZINC000018067323 520812024 /nfs/dbraw/zinc/81/20/24/520812024.db2.gz VUYMYSMXORJRCB-YEJXKQKISA-N 0 0 389.455 3.640 50 30 GHEARN CC1=C(C(=O)OC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000100431383 520816671 /nfs/dbraw/zinc/81/66/71/520816671.db2.gz AJWMGZLTAAAEMT-HXUWFJFHSA-N 0 0 393.439 3.713 50 30 GHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000005901089 521034945 /nfs/dbraw/zinc/03/49/45/521034945.db2.gz KPEAYAPUFVLCFZ-LPXFMOJISA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944772 521090099 /nfs/dbraw/zinc/09/00/99/521090099.db2.gz FKCXGFICNWZYQF-QINHECLXSA-N 0 0 395.480 3.542 50 30 GHEARN CCOc1ccc(S(=O)(=O)/N=C2\C=C(Cl)C(=O)c3ccccc32)cc1 ZINC000018140271 521183020 /nfs/dbraw/zinc/18/30/20/521183020.db2.gz VMPDDUDSYIOLQR-LVZFUZTISA-N 0 0 375.833 3.582 50 30 GHEARN CCCN(CC)C(=O)c1ccc(NN=C2c3cc(C)cc(C)c3NC2=O)cc1 ZINC000022626948 521605582 /nfs/dbraw/zinc/60/55/82/521605582.db2.gz BURBZBADRCZEKM-UHFFFAOYSA-N 0 0 378.476 3.944 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000102537235 523275317 /nfs/dbraw/zinc/27/53/17/523275317.db2.gz OUKMMKFUFWIXAI-SELCWUDQSA-N 0 0 385.847 3.798 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F ZINC000013161736 523276657 /nfs/dbraw/zinc/27/66/57/523276657.db2.gz KPKYKVQBLDMUGQ-IBGZPJMESA-N 0 0 383.419 3.749 50 30 GHEARN COc1ccc(C(=O)OCC#CCSc2nnc(-c3ccccc3)o2)cc1 ZINC000002261734 523770809 /nfs/dbraw/zinc/77/08/09/523770809.db2.gz FIEUNRNXBKEGKX-UHFFFAOYSA-N 0 0 380.425 3.698 50 30 GHEARN COc1ccc(C(C)=O)cc1CON=C(N)c1cc(Br)cs1 ZINC000055047552 523792779 /nfs/dbraw/zinc/79/27/79/523792779.db2.gz GIIRBYKSUPISJD-UHFFFAOYSA-N 0 0 383.267 3.559 50 30 GHEARN COC(=O)c1c(-c2ccccc2)nsc1/C(=C/N(C)C)C(=O)C(F)(F)F ZINC000096319549 524023872 /nfs/dbraw/zinc/02/38/72/524023872.db2.gz IATHJTGBJNPKOB-LUAWRHEFSA-N 0 0 384.379 3.631 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000018088250 524033868 /nfs/dbraw/zinc/03/38/68/524033868.db2.gz ZUNOVQFYHOWXKI-FOIQADDNSA-N 0 0 379.456 3.517 50 30 GHEARN CNC(=O)O[C@@H]1C=CC(=O)[C@](C)(C2c3ccccc3CCc3ccccc32)O1 ZINC000071769420 524080249 /nfs/dbraw/zinc/08/02/49/524080249.db2.gz KMYOAEZBRNOQEI-NZQKXSOJSA-N 0 0 377.440 3.513 50 30 GHEARN Cc1cc(C)n2c(nnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000032945268 524564610 /nfs/dbraw/zinc/56/46/10/524564610.db2.gz MFPXDYXMHWKRLA-WQRHYEAKSA-N 0 0 393.516 3.714 50 30 GHEARN COc1ccccc1NC(=O)C(=NNc1ccc(Cl)c(Cl)c1)C(C)=O ZINC000005495232 524581538 /nfs/dbraw/zinc/58/15/38/524581538.db2.gz JNADUMBLSXRHCV-CJLVFECKSA-N 0 0 380.231 3.998 50 30 GHEARN Cc1ccccc1C(=O)Nc1[n-]n(-c2ccccc2)c(=O)c1C1=[NH+]CCCCC1 ZINC000100728192 525041895 /nfs/dbraw/zinc/04/18/95/525041895.db2.gz SCZHUFWDZROGNZ-VXPUYCOJSA-N 0 0 388.471 3.503 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000016995412 525232602 /nfs/dbraw/zinc/23/26/02/525232602.db2.gz JRXPFABARVPBAL-BTYIYWSLSA-N 0 0 390.418 3.842 50 30 GHEARN Cc1cc(OCC(=O)C=C2NCCc3cc4c(cc32)OCCCO4)ccc1Cl ZINC000005353335 525356961 /nfs/dbraw/zinc/35/69/61/525356961.db2.gz ZNKSDHQNTRBDQZ-JAIQZWGSSA-N 0 0 399.874 3.944 50 30 GHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccs3)c2c1 ZINC000008024018 525489736 /nfs/dbraw/zinc/48/97/36/525489736.db2.gz GSJMQEJYYUTRDY-IBGZPJMESA-N 0 0 396.468 3.765 50 30 GHEARN COc1ccc2nc(NC(=N)NC(=O)COc3ccc(Cl)cc3)nc(C)c2c1 ZINC000017145859 525673092 /nfs/dbraw/zinc/67/30/92/525673092.db2.gz XSSHUCFCDHTIJF-UHFFFAOYSA-N 0 0 399.838 3.982 50 30 GHEARN Cc1c(C)n(-c2cccnc2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000006669340 525681551 /nfs/dbraw/zinc/68/15/51/525681551.db2.gz MWLYWYVGDVHKMB-OPEKNORGSA-N 0 0 397.442 3.631 50 30 GHEARN Cc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000017078136 525789624 /nfs/dbraw/zinc/78/96/24/525789624.db2.gz QPNZZYLEEPBRSC-WSDLNYQXSA-N 0 0 382.489 3.623 50 30 GHEARN C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)NC1(C#N)CCCCC1 ZINC000005301865 525885852 /nfs/dbraw/zinc/88/58/52/525885852.db2.gz YWOMABOCJZUVLY-GFCCVEGCSA-N 0 0 396.896 3.639 50 30 GHEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1nnc(-c2cccs2)o1 ZINC000005470845 525891145 /nfs/dbraw/zinc/89/11/45/525891145.db2.gz IMUCITFEWPYGOF-NSHDSACASA-N 0 0 382.401 3.568 50 30 GHEARN CC1(C)C[C@H](c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)CCO1 ZINC000071771031 534901149 /nfs/dbraw/zinc/90/11/49/534901149.db2.gz CCKMRUKFYYNPFF-QGZVFWFLSA-N 0 0 392.503 3.712 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2c3ccccc3nc3c2CCCC3)CCCCC1 ZINC000005061858 526434950 /nfs/dbraw/zinc/43/49/50/526434950.db2.gz QPEIIGSEPQYAMU-UHFFFAOYSA-N 0 0 391.471 3.613 50 30 GHEARN N#CCCN(C(=O)COc1ccccc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1 ZINC000005936498 526450812 /nfs/dbraw/zinc/45/08/12/526450812.db2.gz GAVIODKMOUPEHJ-UHFFFAOYSA-N 0 0 393.321 3.939 50 30 GHEARN Cc1n[nH]c(C)c1Cn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)cc1 ZINC000067676353 526497187 /nfs/dbraw/zinc/49/71/87/526497187.db2.gz LJNAPMCANNXADF-UHFFFAOYSA-N 0 0 382.467 3.949 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000102878899 526954532 /nfs/dbraw/zinc/95/45/32/526954532.db2.gz YUIHLWNLWYYZRY-DWEDTRNSSA-N 0 0 397.858 3.941 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000102803715 526955607 /nfs/dbraw/zinc/95/56/07/526955607.db2.gz ZMUBQRFGGRZTSQ-SELCWUDQSA-N 0 0 394.427 3.904 50 30 GHEARN C=CCC1(OCc2ccccc2)CCN(C(=O)N[C@H](C)Cn2cccn2)CC1 ZINC000426358317 527064699 /nfs/dbraw/zinc/06/46/99/527064699.db2.gz NANCHBSQLKCBCO-LJQANCHMSA-N 0 0 382.508 3.609 50 30 GHEARN NC1=C(c2nc(-c3ccccc3Cl)cs2)C(=O)CN1Cc1ccccn1 ZINC000034769982 527137840 /nfs/dbraw/zinc/13/78/40/527137840.db2.gz OCOGGRFKWHMSRM-UHFFFAOYSA-N 0 0 382.876 3.571 50 30 GHEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129370 527181017 /nfs/dbraw/zinc/18/10/17/527181017.db2.gz KEUXLWIQTBTHBJ-YOEHRIQHSA-N 0 0 394.858 3.815 50 30 GHEARN O=C(NCC#CCN1CCc2ccccc2C1)C(c1ccccc1)c1ccccc1 ZINC000070641620 527546682 /nfs/dbraw/zinc/54/66/82/527546682.db2.gz URHQDZJBBINJJK-UHFFFAOYSA-N 0 0 394.518 3.996 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccccc1F ZINC000032972477 527629388 /nfs/dbraw/zinc/62/93/88/527629388.db2.gz HAKAAQZIQBLFAA-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN CCN(CC)c1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000096792342 528293171 /nfs/dbraw/zinc/29/31/71/528293171.db2.gz OVVXTTDGCCCFCJ-SXGWCWSVSA-N 0 0 386.517 3.679 50 30 GHEARN Cc1ccc(C)c(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)c1 ZINC000046130120 570211323 /nfs/dbraw/zinc/21/13/23/570211323.db2.gz LZLATTJQSZIGRG-HXUWFJFHSA-N 0 0 394.519 3.746 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2)cc1 ZINC000046130417 570211426 /nfs/dbraw/zinc/21/14/26/570211426.db2.gz MHFNCHZVWDBUIT-HXUWFJFHSA-N 0 0 381.476 3.771 50 30 GHEARN C=CCN(C(=O)C1CCN(C(=O)c2ccco2)CC1)c1nc2ccccc2s1 ZINC000012787363 570238544 /nfs/dbraw/zinc/23/85/44/570238544.db2.gz FURGNZDSFHTOFP-UHFFFAOYSA-N 0 0 395.484 3.961 50 30 GHEARN O=C(CCNC(=O)c1cccs1)Nc1cccc(C#Cc2cccs2)c1 ZINC000012999278 570239871 /nfs/dbraw/zinc/23/98/71/570239871.db2.gz KOSIMVVIPZKNDW-UHFFFAOYSA-N 0 0 380.494 3.968 50 30 GHEARN C=CCn1c(=O)c2sccc2nc1SCc1cc(F)cc2c1OCOC2 ZINC000013985692 570242835 /nfs/dbraw/zinc/24/28/35/570242835.db2.gz ZKLJRBBRLNKQMM-UHFFFAOYSA-N 0 0 390.461 3.942 50 30 GHEARN O=S1(=O)CC[C@H](N(/N=C/c2c(O)ccc3ccccc32)c2ccccc2)C1 ZINC000004760447 570270527 /nfs/dbraw/zinc/27/05/27/570270527.db2.gz PQCBRARPDVONEU-OVBDPADQSA-N 0 0 380.469 3.573 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)S/C1=N\c1ccccc1 ZINC000002730350 570295918 /nfs/dbraw/zinc/29/59/18/570295918.db2.gz MFVFIHDNBRQOFC-RTPYTOBHSA-N 0 0 382.441 3.666 50 30 GHEARN N#Cc1ccc(OCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 ZINC000012929556 570298896 /nfs/dbraw/zinc/29/88/96/570298896.db2.gz PABYORHHDQITNV-INIZCTEOSA-N 0 0 377.469 3.953 50 30 GHEARN CN(C)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1 ZINC000150360570 570304910 /nfs/dbraw/zinc/30/49/10/570304910.db2.gz VPZRQSZVTTUENO-UHFFFAOYSA-N 0 0 384.439 3.524 50 30 biogenic GHEARN C=C(Cl)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000016210035 570320057 /nfs/dbraw/zinc/32/00/57/570320057.db2.gz APGXBVRKFNTHNJ-AWEZNQCLSA-N 0 0 391.876 3.736 50 30 GHEARN C=CCSC1=N/C(=C\c2cc(OC)c(OC(C)=O)c(OC)c2)C(=O)S1 ZINC000003001792 570325481 /nfs/dbraw/zinc/32/54/81/570325481.db2.gz OHVWHCNCNCJHQJ-GHXNOFRVSA-N 0 0 379.459 3.519 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(OC)c1 ZINC000023114547 570344539 /nfs/dbraw/zinc/34/45/39/570344539.db2.gz SXFBJUHWGVOXCY-LJQANCHMSA-N 0 0 391.423 3.532 50 30 GHEARN Cc1noc(C)c1/C=C\C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000035684793 570416254 /nfs/dbraw/zinc/41/62/54/570416254.db2.gz IIQBSGPGTCRBRS-QXMHVHEDSA-N 0 0 388.489 3.752 50 30 GHEARN C=C[C@@H](C)N1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000033788714 570417727 /nfs/dbraw/zinc/41/77/27/570417727.db2.gz BCLZFJPPWFJRDZ-VBEHJTROSA-N 0 0 388.489 3.915 50 30 GHEARN Oc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccccc1 ZINC000239247976 570428596 /nfs/dbraw/zinc/42/85/96/570428596.db2.gz XUBOZKVQAQSWKI-UHFFFAOYSA-N 0 0 375.251 3.584 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000000842010 570430435 /nfs/dbraw/zinc/43/04/35/570430435.db2.gz DLXCLHSEPXIXHC-BWWMBTDCSA-N 0 0 376.415 3.955 50 30 GHEARN CCOc1ccc(C(F)(F)F)cc1NCC(=O)OCC(F)(F)C(F)F ZINC000001893391 570438820 /nfs/dbraw/zinc/43/88/20/570438820.db2.gz JSGZOOZUVUUZFE-UHFFFAOYSA-N 0 0 377.256 3.960 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000006813779 570494927 /nfs/dbraw/zinc/49/49/27/570494927.db2.gz CKKCOHXJIBWQCT-PKOBYXMFSA-N 0 0 381.403 3.583 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2c3c(ccc2O)oc2c3CCCC2)cc1 ZINC000003175816 570539572 /nfs/dbraw/zinc/53/95/72/570539572.db2.gz HXGSHKUNFKEFBB-CIAFOILYSA-N 0 0 384.457 3.638 50 30 GHEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 ZINC000009483326 570558985 /nfs/dbraw/zinc/55/89/85/570558985.db2.gz AVQRHMCMOGSKBO-NRFANRHFSA-N 0 0 379.460 3.642 50 30 GHEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(C(=O)OCC)cc2)n1 ZINC000006748034 570567076 /nfs/dbraw/zinc/56/70/76/570567076.db2.gz NSGZIFBIRBEBPG-UHFFFAOYSA-N 0 0 377.853 3.837 50 30 GHEARN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)SC1=Nc1nc[nH]n1 ZINC000005003046 570652703 /nfs/dbraw/zinc/65/27/03/570652703.db2.gz IZAQTMXLLUZPLS-ZKSHXGKMSA-N 0 0 386.506 3.579 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)c1 ZINC000013569368 570657931 /nfs/dbraw/zinc/65/79/31/570657931.db2.gz WZHFWVSXYGJGNI-QGZVFWFLSA-N 0 0 396.424 3.836 50 30 GHEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)C[C@@H](C)O1 ZINC000012418836 570671288 /nfs/dbraw/zinc/67/12/88/570671288.db2.gz XHPZTQHUJQBPQH-HUUCEWRRSA-N 0 0 379.416 3.999 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(C)cc1 ZINC000004741677 570730008 /nfs/dbraw/zinc/73/00/08/570730008.db2.gz KKLRCVULVVFXGE-UHFFFAOYSA-N 0 0 389.484 3.968 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(F)c2F)c1C#N ZINC000000983267 570742851 /nfs/dbraw/zinc/74/28/51/570742851.db2.gz OAKUVDPAEMDMSE-UHFFFAOYSA-N 0 0 381.379 3.556 50 30 GHEARN C#Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000023010307 570800490 /nfs/dbraw/zinc/80/04/90/570800490.db2.gz RYGSUJGMVBVWTM-ZNKOEICNSA-N 0 0 376.500 3.814 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1cc(Cl)ccc1Cl ZINC000018116672 570802302 /nfs/dbraw/zinc/80/23/02/570802302.db2.gz LQBGPZZCIJADRB-BPHPCYGNSA-N 0 0 386.304 3.637 50 30 GHEARN CCc1cc2c(ncnc2N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)s1 ZINC000033078365 570804872 /nfs/dbraw/zinc/80/48/72/570804872.db2.gz AGEHNRHJNNEJPS-OAHLLOKOSA-N 0 0 391.500 3.980 50 30 GHEARN Nc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200637 570808987 /nfs/dbraw/zinc/80/89/87/570808987.db2.gz BTHWJZMYYVXPRQ-APPDUMDISA-N 0 0 397.891 3.991 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000005978297 570811121 /nfs/dbraw/zinc/81/11/21/570811121.db2.gz AXWNRJVBNLDIIL-SFHVURJKSA-N 0 0 380.400 3.973 50 30 GHEARN Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccc(O)cc1 ZINC000101475410 570824038 /nfs/dbraw/zinc/82/40/38/570824038.db2.gz NVWINEBHAZTZIR-HXUWFJFHSA-N 0 0 385.427 3.696 50 30 GHEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000032818160 570831106 /nfs/dbraw/zinc/83/11/06/570831106.db2.gz ATPVPTDPMDQAIP-UHFFFAOYSA-N 0 0 388.383 3.515 50 30 GHEARN CCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000032828762 570842197 /nfs/dbraw/zinc/84/21/97/570842197.db2.gz SVORPZGAWVRYFX-GOSISDBHSA-N 0 0 380.473 3.717 50 30 GHEARN COc1cccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1OC ZINC000016039491 570912242 /nfs/dbraw/zinc/91/22/42/570912242.db2.gz IJYGJKUWMLXRCG-BDTNDASRSA-N 0 0 399.450 3.694 50 30 GHEARN O=C(C(=CNc1cnc2ccccn2c1=O)C(=O)c1ccccc1)c1ccccc1 ZINC000004092027 570934450 /nfs/dbraw/zinc/93/44/50/570934450.db2.gz SIRFGIOAIGIECO-UHFFFAOYSA-N 0 0 395.418 3.756 50 30 GHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000018209254 570951477 /nfs/dbraw/zinc/95/14/77/570951477.db2.gz DWYONNROOHRNLD-RHLNUJDMSA-N 0 0 386.908 3.570 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 ZINC000012062923 570957664 /nfs/dbraw/zinc/95/76/64/570957664.db2.gz UAHMOSKGSNHGSF-FQEVSTJZSA-N 0 0 391.423 3.937 50 30 GHEARN C#CCN1CCCC[C@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284847 570970922 /nfs/dbraw/zinc/97/09/22/570970922.db2.gz FLRKONFLBFSADV-KDOFPFPSSA-N 0 0 385.508 3.923 50 30 GHEARN COc1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccccc2C#N)cc1 ZINC000001382446 570974168 /nfs/dbraw/zinc/97/41/68/570974168.db2.gz NJCIVFICUNVIAY-UHFFFAOYSA-N 0 0 392.436 3.652 50 30 GHEARN C#CCN(Cc1ccc(C)cc1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000058194517 570984154 /nfs/dbraw/zinc/98/41/54/570984154.db2.gz VRUCAZFOWPFOHJ-UHFFFAOYSA-N 0 0 392.474 3.648 50 30 GHEARN CCc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)c1 ZINC000046130740 570987987 /nfs/dbraw/zinc/98/79/87/570987987.db2.gz IRKWUIPEVBRXNV-OAQYLSRUSA-N 0 0 394.519 3.692 50 30 GHEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1cccnc1 ZINC000002201011 571000097 /nfs/dbraw/zinc/00/00/97/571000097.db2.gz ZYVKUKSBKAZKEZ-UHFFFAOYSA-N 0 0 385.221 3.895 50 30 GHEARN CCc1ccc(NC(=NCc2ccncc2)NC(=O)c2cccc(F)c2)cc1 ZINC000045940582 571001883 /nfs/dbraw/zinc/00/18/83/571001883.db2.gz WEUDUOVLMUFLGS-UHFFFAOYSA-N 0 0 376.435 3.990 50 30 GHEARN COc1ccc(N=Nc2c(N)nn3c2nc(-c2ccccc2)c(C#N)c3N)cc1 ZINC000252592781 571002692 /nfs/dbraw/zinc/00/26/92/571002692.db2.gz BHFOASGTWRSOAD-UHFFFAOYSA-N 0 0 384.403 3.856 50 30 GHEARN N#Cc1c2c(sc1NC(=O)[C@H]1CCCN(c3ncccn3)C1)CCCCC2 ZINC000084613411 571027521 /nfs/dbraw/zinc/02/75/21/571027521.db2.gz RSLIZNWGMUYKBA-AWEZNQCLSA-N 0 0 381.505 3.534 50 30 GHEARN CCCCCCC[C@@H]1SC(=NN=Cc2ccc(OC)c(OC)c2)NC1=O ZINC000252625013 571038536 /nfs/dbraw/zinc/03/85/36/571038536.db2.gz QBAXXAKMVAYMJT-KRWDZBQOSA-N 0 0 377.510 3.986 50 30 GHEARN C=CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O ZINC000004695138 571042381 /nfs/dbraw/zinc/04/23/81/571042381.db2.gz KPGPBEOUXMDYHW-QGOAFFKASA-N 0 0 394.452 3.926 50 30 GHEARN O=C1N/C(=N/C2CCCC2)S/C1=C\c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000064925645 839224091 /nfs/dbraw/zinc/22/40/91/839224091.db2.gz PCGBGAHNYLWJIU-JYRVWZFOSA-N 0 0 383.376 3.699 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000002495364 861213898 /nfs/dbraw/zinc/21/38/98/861213898.db2.gz GKWCEJTUQQPWSQ-LIRRHRJNSA-N 0 0 395.480 3.996 50 30 GHEARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000002590127 861385844 /nfs/dbraw/zinc/38/58/44/861385844.db2.gz PXERWUDDBGWZBF-VGOFMYFVSA-N 0 0 398.513 3.741 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2cccc(Cl)c2C)c1 ZINC000003022766 862118599 /nfs/dbraw/zinc/11/85/99/862118599.db2.gz JBNCMVDHCKJWMN-UHFFFAOYSA-N 0 0 382.844 3.504 50 30 GHEARN COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 ZINC000253471796 855364010 /nfs/dbraw/zinc/36/40/10/855364010.db2.gz ZWHCNFUCNWRONH-ROUUACIJSA-N 0 0 393.233 3.798 50 30 GHEARN CN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)C1(C#N)CCCCC1 ZINC000008157207 856019551 /nfs/dbraw/zinc/01/95/51/856019551.db2.gz MUFKGYKAOVDDQK-LJQANCHMSA-N 0 0 397.519 3.670 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1cc2c(cc1Br)OCO2 ZINC000008710462 856325218 /nfs/dbraw/zinc/32/52/18/856325218.db2.gz LVLZFQAIZFICAH-QGZVFWFLSA-N 0 0 387.233 3.930 50 30 GHEARN N#CCCn1c2ccccc2nc1SCC(=O)c1ccc2c(c1)OCCO2 ZINC000008725568 856329032 /nfs/dbraw/zinc/32/90/32/856329032.db2.gz DITNWMLCZNDOBO-UHFFFAOYSA-N 0 0 379.441 3.696 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CN(C(C)=O)c2ccccc2O1 ZINC000008074776 863050840 /nfs/dbraw/zinc/05/08/40/863050840.db2.gz PSXZLLJQFNIOPW-QGZVFWFLSA-N 0 0 390.892 3.730 50 30 GHEARN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169681597 860411003 /nfs/dbraw/zinc/41/10/03/860411003.db2.gz GMFGPKBYBXJKBL-FPOVZHCZSA-N 0 0 381.907 3.510 50 30 GHEARN COc1ccc(-c2c(C#N)c(N)nc(S[C@@H]3CCCCC3=O)c2C#N)cc1 ZINC000019880128 860420615 /nfs/dbraw/zinc/42/06/15/860420615.db2.gz RAKUPDHSHSKIJP-QGZVFWFLSA-N 0 0 378.457 3.687 50 30 GHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O ZINC000020582085 860614007 /nfs/dbraw/zinc/61/40/07/860614007.db2.gz JXBKRUXJQUFZSN-GOSISDBHSA-N 0 0 388.430 3.632 50 30 GHEARN CC[S@@](=O)c1c(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N ZINC000021298368 860762675 /nfs/dbraw/zinc/76/26/75/860762675.db2.gz FNELVJVBIYMIMC-DEOSSOPVSA-N 0 0 397.209 3.779 50 30 in-vitro GHEARN CC(C)/N=C1\N(C(C)C)C(=O)[C@]1(c1ccccc1)N(C)C(=O)c1ccccc1 ZINC000096580044 860990552 /nfs/dbraw/zinc/99/05/52/860990552.db2.gz GCIGUSRYHFVMHG-KXNAUXDSSA-N 0 0 377.488 3.712 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC(Oc2cccnc2)CC1 ZINC000827913503 865141172 /nfs/dbraw/zinc/14/11/72/865141172.db2.gz QLTZUIKHLKHIOS-UHFFFAOYSA-N 0 0 376.456 3.658 50 30 GHEARN C[C@@H](OC(=O)/C=C\c1cccc2cccnc12)C(=O)NC1(C#N)CCCCC1 ZINC000096941170 866424244 /nfs/dbraw/zinc/42/42/44/866424244.db2.gz YMTUYHCRDFSXSR-BLIJAFNYSA-N 0 0 377.444 3.522 50 30 GHEARN N#CC1(C(=O)Nc2ccc3c(Br)ccc(Cl)c3n2)CCOCC1 ZINC000576884713 867076331 /nfs/dbraw/zinc/07/63/31/867076331.db2.gz KLMAGFLFHLKIJH-UHFFFAOYSA-N 0 0 394.656 3.910 50 30 GHEARN CCOC(=O)CC[C@H]1CCCCN1C(=O)CCCCOc1cccc(C#N)c1 ZINC000095437641 913447724 /nfs/dbraw/zinc/44/77/24/913447724.db2.gz YYZWNIQDKRWTSN-LJQANCHMSA-N 0 0 386.492 3.832 50 30 GHEARN N#Cc1c(COC(=O)CCc2nc(-c3ccsc3)no2)cn2ccccc12 ZINC000095947322 913949549 /nfs/dbraw/zinc/94/95/49/913949549.db2.gz YTUZHAUYFRQHDY-UHFFFAOYSA-N 0 0 378.413 3.598 50 30 GHEARN O=C(/C=C\c1ccc(F)c(Br)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000048521009 903738556 /nfs/dbraw/zinc/73/85/56/903738556.db2.gz KFSNQGFKGJZMLJ-DJWKRKHSSA-N 0 0 376.181 3.815 50 30 GHEARN C=CCc1cc(C(=O)N2CCC[C@H](CNC(=O)c3ccsc3)C2)ccc1OC ZINC000952961353 904639843 /nfs/dbraw/zinc/63/98/43/904639843.db2.gz INEGQPAUIXTXJV-MRXNPFEDSA-N 0 0 398.528 3.767 50 30 GHEARN Clc1ccc(CSc2nncn2N=Cc2ccc3c(c2)OCCO3)cc1 ZINC000245285614 909610779 /nfs/dbraw/zinc/61/07/79/909610779.db2.gz XZOBLCQMVSRQAD-UHFFFAOYSA-N 0 0 386.864 3.877 50 30 GHEARN Cc1nn(Cc2ccc(C)cc2)c(C)c1C=Nn1c(C)nc2ccccc2c1=O ZINC000254483772 916736795 /nfs/dbraw/zinc/73/67/95/916736795.db2.gz MDIRQGKBBLLOGC-UHFFFAOYSA-N 0 0 385.471 3.757 50 30 GHEARN COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(OC)c1O ZINC000254503742 916777762 /nfs/dbraw/zinc/77/77/62/916777762.db2.gz CGPRJACWJOMSPR-UHFFFAOYSA-N 0 0 385.298 3.782 50 30 GHEARN Cc1cc(Nc2ccc3c(c2)n(C)c(=O)n3C)n2c3ccccc3nc2c1C#N ZINC000001203764 918530859 /nfs/dbraw/zinc/53/08/59/918530859.db2.gz ZCYSRLCNUFIGKK-UHFFFAOYSA-N 0 0 382.427 3.602 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2\C(=O)c3c(c(C)ccc3O)[C@H]2C)cc1OC ZINC000010109649 923835741 /nfs/dbraw/zinc/83/57/41/923835741.db2.gz UOZJRJIVFAGZGZ-FBKCMUNRSA-N 0 0 395.455 3.608 50 30 GHEARN Cc1cc(C=NNS(=O)(=O)c2cc(C)ccc2C)c(C)n1Cc1ccco1 ZINC000012530786 927004970 /nfs/dbraw/zinc/00/49/70/927004970.db2.gz HGOKQGBFYQONPE-UHFFFAOYSA-N 0 0 385.489 3.675 50 30 GHEARN N#C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCCC4)o3)cc2)C1 ZINC000426574780 231242051 /nfs/dbraw/zinc/24/20/51/231242051.db2.gz DIVVFKVJOKHYJN-MRXNPFEDSA-N 0 0 377.444 3.558 50 30 GHEARN COc1ccc(/C=N/N2C(=O)/C(=C/c3ccccc3OC)SC2=S)cc1 ZINC000000973307 203868738 /nfs/dbraw/zinc/86/87/38/203868738.db2.gz RBCXMCMXZFGMET-XAJBPTSZSA-N 0 0 384.482 3.939 50 30 GHEARN COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)cc(OC)c1OC ZINC000001786535 203919897 /nfs/dbraw/zinc/91/98/97/203919897.db2.gz ALPXEBXODWNXBJ-BOPFTXTBSA-N 0 0 384.457 3.912 50 30 GHEARN CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(Cl)c1OCC#N ZINC000002773013 203962137 /nfs/dbraw/zinc/96/21/37/203962137.db2.gz NOISAPBUEMLQQJ-LFIBNONCSA-N 0 0 382.803 3.986 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1ccc3ccccc3n1)CCCC2 ZINC000003408769 204004189 /nfs/dbraw/zinc/00/41/89/204004189.db2.gz PFPLQNYEQPEYNE-UHFFFAOYSA-N 0 0 391.452 3.842 50 30 GHEARN COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003584162 204014188 /nfs/dbraw/zinc/01/41/88/204014188.db2.gz RDZFNBPBHQFOEW-UHFFFAOYSA-N 0 0 383.517 3.968 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(C)c(C)c1 ZINC000004144204 204028810 /nfs/dbraw/zinc/02/88/10/204028810.db2.gz GOGDMBXUHREZOG-QGOAFFKASA-N 0 0 381.295 3.768 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C1=N/N=C/c1ccccc1 ZINC000004159517 204030196 /nfs/dbraw/zinc/03/01/96/204030196.db2.gz BKZFMBMQUXIXOJ-KQHGIQCESA-N 0 0 394.456 3.657 50 30 GHEARN Cc1cc(C)c(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)c(C)c1 ZINC000004784403 204075594 /nfs/dbraw/zinc/07/55/94/204075594.db2.gz CEVBOOYVPJQSDN-QHCPKHFHSA-N 0 0 376.456 3.723 50 30 GHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC ZINC000004914835 204090623 /nfs/dbraw/zinc/09/06/23/204090623.db2.gz IUDMAOVUMADCNX-PBHICJAKSA-N 0 0 395.430 3.847 50 30 GHEARN COc1cccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)oc21 ZINC000004598223 204056632 /nfs/dbraw/zinc/05/66/32/204056632.db2.gz YXFIAIQWQIPUAS-CMDGGOBGSA-N 0 0 396.395 3.724 50 30 GHEARN Cc1cccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1 ZINC000005294140 204124036 /nfs/dbraw/zinc/12/40/36/204124036.db2.gz FQWSDRNKNCSPAW-AWEZNQCLSA-N 0 0 394.456 3.948 50 30 GHEARN O=[N+]([O-])c1ccccc1NC(=NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000004982478 204100232 /nfs/dbraw/zinc/10/02/32/204100232.db2.gz GKPSOAPHFNAZSP-UHFFFAOYSA-N 0 0 381.413 3.842 50 30 GHEARN COc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=O)oc21 ZINC000005048010 204106713 /nfs/dbraw/zinc/10/67/13/204106713.db2.gz ARMCKZOKUPVMTO-UHFFFAOYSA-N 0 0 380.425 3.866 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)s1 ZINC000005800645 204151096 /nfs/dbraw/zinc/15/10/96/204151096.db2.gz JQABHQTYEDVZIT-KRWDZBQOSA-N 0 0 391.452 3.938 50 30 GHEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3ccccc3nc2Cl)C1=O ZINC000006647641 204187968 /nfs/dbraw/zinc/18/79/68/204187968.db2.gz FPMKVTWFSPWOMI-OAQYLSRUSA-N 0 0 390.830 3.727 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000006945973 204226284 /nfs/dbraw/zinc/22/62/84/204226284.db2.gz MFQVDCSTZZXAQA-UHFFFAOYSA-N 0 0 397.368 3.583 50 30 GHEARN N#Cc1ccccc1CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 ZINC000007007501 204230007 /nfs/dbraw/zinc/23/00/07/204230007.db2.gz OSNHJFAOPAGFEC-UHFFFAOYSA-N 0 0 377.351 3.725 50 30 GHEARN C[C@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000007841097 204252955 /nfs/dbraw/zinc/25/29/55/204252955.db2.gz JHGDVGPPSNHTII-NSHDSACASA-N 0 0 396.501 3.727 50 30 GHEARN Cc1ccccc1-n1cnnc1SCC(=O)Nc1c(C#N)oc2ccccc21 ZINC000007976097 204256953 /nfs/dbraw/zinc/25/69/53/204256953.db2.gz YYHNUQATIGIGIJ-UHFFFAOYSA-N 0 0 389.440 3.924 50 30 GHEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N[C@@H]1CCC[C@H](C)[C@@H]1C ZINC000008687984 204283366 /nfs/dbraw/zinc/28/33/66/204283366.db2.gz HBPCLWDVOVVJRO-DUVNUKRYSA-N 0 0 383.583 3.768 50 30 GHEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728624 204287871 /nfs/dbraw/zinc/28/78/71/204287871.db2.gz ABPCOVJZOJIIAR-XJKSGUPXSA-N 0 0 383.473 3.555 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3F)C2)cc1 ZINC000009087194 204298848 /nfs/dbraw/zinc/29/88/48/204298848.db2.gz RTKCHLOIFWVOBU-QKKBWIMNSA-N 0 0 390.418 3.842 50 30 GHEARN COC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccco2)ccc1C#N ZINC000012250982 204388007 /nfs/dbraw/zinc/38/80/07/204388007.db2.gz OQGJIUVUNRJAGQ-UHFFFAOYSA-N 0 0 393.424 3.731 50 30 GHEARN COc1ccc(COc2ccc(C#N)cc2OC)c(Br)c1OC ZINC000054912073 205141523 /nfs/dbraw/zinc/14/15/23/205141523.db2.gz MSXNMQLNRZZOLR-UHFFFAOYSA-N 0 0 378.222 3.926 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccsc2c1=O ZINC000057426306 205156410 /nfs/dbraw/zinc/15/64/10/205156410.db2.gz IEOWDBZBWOETGE-UHFFFAOYSA-N 0 0 398.513 3.716 50 30 GHEARN N#Cc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000058209712 205168952 /nfs/dbraw/zinc/16/89/52/205168952.db2.gz VQTCZEIESIKZPC-QGZVFWFLSA-N 0 0 377.469 3.923 50 30 GHEARN COCCn1cnnc1CCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 ZINC000065383781 205233588 /nfs/dbraw/zinc/23/35/88/205233588.db2.gz SREUDSMMJZKXEA-UHFFFAOYSA-N 0 0 398.470 3.569 50 30 GHEARN CCc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2 ZINC000082086910 205384904 /nfs/dbraw/zinc/38/49/04/205384904.db2.gz YHGDIXVQUZABTL-UHFFFAOYSA-N 0 0 395.484 3.854 50 30 GHEARN N#Cc1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)c([N+](=O)[O-])c1 ZINC000100084137 205604559 /nfs/dbraw/zinc/60/45/59/205604559.db2.gz PWOLCELAAVSXLD-IRXDYDNUSA-N 0 0 391.383 3.938 50 30 GHEARN COc1cc(C#N)cc(I)c1OC(=O)c1cccc(C)c1 ZINC000004825395 205751676 /nfs/dbraw/zinc/75/16/76/205751676.db2.gz BCXAOYLVFXNVGH-UHFFFAOYSA-N 0 0 393.180 3.699 50 30 GHEARN C[C@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005616262 205771614 /nfs/dbraw/zinc/77/16/14/205771614.db2.gz DYRFGEGLLBVUKQ-ZDUSSCGKSA-N 0 0 384.819 3.745 50 30 GHEARN CCCCn1c2ccc(S(=O)(=O)N(CC)CC)cc2nc1S[C@H](C)C#N ZINC000006101575 205819850 /nfs/dbraw/zinc/81/98/50/205819850.db2.gz HWPCFLTZJOFBFJ-CQSZACIVSA-N 0 0 394.566 3.871 50 30 GHEARN C[C@@H](OC(=O)Cc1coc2cc3c(cc12)CCC3)C(=O)Nc1ccccc1C#N ZINC000021605972 205933809 /nfs/dbraw/zinc/93/38/09/205933809.db2.gz KDXWOIMPTBZPLW-CQSZACIVSA-N 0 0 388.423 3.906 50 30 GHEARN COc1nccc(-c2cccc(C(=O)N(C)CCC[C@H]3CCCO3)c2)c1C#N ZINC000299785988 206189759 /nfs/dbraw/zinc/18/97/59/206189759.db2.gz QPNDWYGWDXWGDP-SFHVURJKSA-N 0 0 379.460 3.660 50 30 GHEARN CCOC(=O)c1ccc(N=Nc2c(N)n(C)nc2-c2ccc(Cl)cc2)cc1 ZINC000004478201 206214501 /nfs/dbraw/zinc/21/45/01/206214501.db2.gz UNTMDMSILUGYRV-WDJKLLJXSA-N 0 0 383.839 3.612 50 30 GHEARN C[C@H]1C[C@H](C)CN(c2cc(SCC(=O)Nc3ccc(C#N)cc3)ncn2)C1 ZINC000065133268 136159490 /nfs/dbraw/zinc/15/94/90/136159490.db2.gz QBKYZOYBICVFCM-GJZGRUSLSA-N 0 0 381.505 3.561 50 30 GHEARN C#CC(CC)(CC)NC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1 ZINC000017276829 518239257 /nfs/dbraw/zinc/23/92/57/518239257.db2.gz INSNHVUJZNPIKA-UHFFFAOYSA-N 0 0 395.528 3.527 50 30 GHEARN C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccccc1Br ZINC000100877832 518341148 /nfs/dbraw/zinc/34/11/48/518341148.db2.gz PZGVZHDQZXIQEH-JZJYNLBNSA-N 0 0 389.249 3.979 50 30 GHEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1ccc([N+](=O)[O-])o1 ZINC000100910112 518344897 /nfs/dbraw/zinc/34/48/97/518344897.db2.gz WSBNGJSWDDYUAT-VXPUYCOJSA-N 0 0 377.381 3.732 50 30 GHEARN C=C(C)Cn1c(SCCCCCCCCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000097950366 518640500 /nfs/dbraw/zinc/64/05/00/518640500.db2.gz BCDKNSSOFZUJKS-UHFFFAOYSA-N 0 0 392.569 3.853 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(C)cc1 ZINC000010537082 518796140 /nfs/dbraw/zinc/79/61/40/518796140.db2.gz KDSNNPHNGKEGIH-UHFFFAOYSA-N 0 0 383.473 3.730 50 30 GHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(C)cc1 ZINC000010537080 518798845 /nfs/dbraw/zinc/79/88/45/518798845.db2.gz XJYXLHMPBHIVAU-UHFFFAOYSA-N 0 0 383.473 3.730 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cccc(OC)c1OC ZINC000055244632 518799155 /nfs/dbraw/zinc/79/91/55/518799155.db2.gz LCNZOLFCXCSZFT-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)NCCC)c1 ZINC000021870317 518820147 /nfs/dbraw/zinc/82/01/47/518820147.db2.gz JGIRMQCODRHUAK-UHFFFAOYSA-N 0 0 392.908 3.861 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccc(I)cc2)SC1=S ZINC000012363506 518832223 /nfs/dbraw/zinc/83/22/23/518832223.db2.gz DJVVMCWHTWDGLD-DHZHZOJOSA-N 0 0 387.267 3.678 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/c1nccs1 ZINC000012378241 518843035 /nfs/dbraw/zinc/84/30/35/518843035.db2.gz FQOCROWPZDEFGR-DCKJRJMFSA-N 0 0 386.502 3.598 50 30 GHEARN C=CCNc1nnc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)s1 ZINC000011527210 518966634 /nfs/dbraw/zinc/96/66/34/518966634.db2.gz LPWWJXRPGRMEQA-UHFFFAOYSA-N 0 0 389.506 3.815 50 30 GHEARN C=CCOc1cccc(C(=O)N2CCC[C@H](C(=O)c3ccccc3OC)C2)c1 ZINC000011999803 519051737 /nfs/dbraw/zinc/05/17/37/519051737.db2.gz PLZWWKMTTAHABA-SFHVURJKSA-N 0 0 379.456 3.995 50 30 GHEARN C=CCn1c(SCC(=O)NCC(F)(F)F)nnc1-c1ccc(Cl)cc1 ZINC000002626129 519205715 /nfs/dbraw/zinc/20/57/15/519205715.db2.gz CISDZJRUOVFRHR-UHFFFAOYSA-N 0 0 390.818 3.555 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cccnc1 ZINC000001417367 519215796 /nfs/dbraw/zinc/21/57/96/519215796.db2.gz CNQRGRVNFCZUOY-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000002532861 519224709 /nfs/dbraw/zinc/22/47/09/519224709.db2.gz GJQXSILNFLNLPP-UHFFFAOYSA-N 0 0 380.473 3.871 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CC(=O)N3)nnc1C1CCCCC1 ZINC000006647033 519233292 /nfs/dbraw/zinc/23/32/92/519233292.db2.gz YZZKARIPWOCAII-UHFFFAOYSA-N 0 0 396.516 3.981 50 30 GHEARN CC(=O)O[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000252629265 519757819 /nfs/dbraw/zinc/75/78/19/519757819.db2.gz UCLVTARKINLGLA-CJFCYIKISA-N 0 0 388.504 3.992 50 30 GHEARN CC(C)c1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(N)=O)cnn32)cc1 ZINC000040288121 519839512 /nfs/dbraw/zinc/83/95/12/519839512.db2.gz GHBCGTYDLQEOHE-LJQANCHMSA-N 0 0 378.476 3.764 50 30 GHEARN CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC#Cc2ccccc2)CC1 ZINC000055167342 520465892 /nfs/dbraw/zinc/46/58/92/520465892.db2.gz OQATUBZHBVVPBA-UHFFFAOYSA-N 0 0 391.511 3.935 50 30 GHEARN CCOc1c(Cl)cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000012728898 520592994 /nfs/dbraw/zinc/59/29/94/520592994.db2.gz DUAYEGQRAWSZER-GQCTYLIASA-N 0 0 387.819 3.974 50 30 GHEARN CCOc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC(=O)c1ccccc1 ZINC000008254294 520785420 /nfs/dbraw/zinc/78/54/20/520785420.db2.gz JMQYKTSQDQYZLP-HXUWFJFHSA-N 0 0 394.427 3.521 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000019771503 520824029 /nfs/dbraw/zinc/82/40/29/520824029.db2.gz BCVSKGNFSZEPKL-JOCHJYFZSA-N 0 0 388.467 3.835 50 30 GHEARN CCCc1c(C(=O)ONC(=N)c2ccc(Cl)cc2)cnn1-c1ccccc1 ZINC000004324015 521336709 /nfs/dbraw/zinc/33/67/09/521336709.db2.gz QFJXHLALUKGKGN-UHFFFAOYSA-N 0 0 382.851 3.956 50 30 GHEARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OCC#N ZINC000097990656 521958209 /nfs/dbraw/zinc/95/82/09/521958209.db2.gz GXDLRJHHGQTUDU-LDADJPATSA-N 0 0 379.441 3.988 50 30 GHEARN CN(C)c1nc(N=NCc2ccc(Cl)cc2)nc(Nc2ccc(F)cc2)n1 ZINC000004474096 522328947 /nfs/dbraw/zinc/32/89/47/522328947.db2.gz KOKIEPNQSUOWCH-SRZZPIQSSA-N 0 0 385.834 3.920 50 30 GHEARN CN(CC(=O)NC1(C#N)CCCCCC1)Cc1ccc(Br)cc1 ZINC000022842711 522461360 /nfs/dbraw/zinc/46/13/60/522461360.db2.gz IFNVDFCDOJWCOT-UHFFFAOYSA-N 0 0 378.314 3.614 50 30 GHEARN COc1cc(OC)c(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)c(OC)c1 ZINC000033291577 522786884 /nfs/dbraw/zinc/78/68/84/522786884.db2.gz KZCJAFVGDAKBMU-WQRHYEAKSA-N 0 0 384.457 3.912 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 ZINC000013285550 522883142 /nfs/dbraw/zinc/88/31/42/522883142.db2.gz XVECVAGBDHULHI-VGSWGCGISA-N 0 0 389.451 3.927 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 ZINC000005045132 523277715 /nfs/dbraw/zinc/27/77/15/523277715.db2.gz MDXSKXQMGSGSKU-KRWDZBQOSA-N 0 0 389.835 3.856 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccs2)cc1 ZINC000102931283 523377977 /nfs/dbraw/zinc/37/79/77/523377977.db2.gz IBOLRUMRWXPPKV-SELCWUDQSA-N 0 0 395.436 3.972 50 30 GHEARN COc1ccc(NC2=NC(=S)N(C)C23C2CC4CC(C2)CC3C4)cc1OC ZINC000035622316 523469139 /nfs/dbraw/zinc/46/91/39/523469139.db2.gz ATPDVCPDKOIFCC-UHFFFAOYSA-N 0 0 385.533 3.749 50 30 GHEARN CCn1nc(C)c(CCNC(=NC(=O)c2ccccc2)Nc2ccccc2)c1C ZINC000032973132 523635767 /nfs/dbraw/zinc/63/57/67/523635767.db2.gz OCPQEEGVJFTBCH-UHFFFAOYSA-N 0 0 389.503 3.960 50 30 GHEARN COc1cccc([C@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c1 ZINC000022608188 524173113 /nfs/dbraw/zinc/17/31/13/524173113.db2.gz PLZIEWGKTRXULA-VFZGTOFNSA-N 0 0 378.354 3.574 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000019772532 525219611 /nfs/dbraw/zinc/21/96/11/525219611.db2.gz FIHYEOOPYQDQAR-OAQYLSRUSA-N 0 0 397.471 3.855 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)o1 ZINC000102805356 525944911 /nfs/dbraw/zinc/94/49/11/525944911.db2.gz NMPAFJMZCHHOQU-LFVOPCPISA-N 0 0 392.386 3.744 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000005446068 526024756 /nfs/dbraw/zinc/02/47/56/526024756.db2.gz CPXPZUBMBCXFDN-ICSRJNTNSA-N 0 0 395.430 3.891 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1ccccc1OC ZINC000004512788 526381721 /nfs/dbraw/zinc/38/17/21/526381721.db2.gz NICHTMSPVVTKBE-UHFFFAOYSA-N 0 0 394.431 3.974 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000003302565 526450744 /nfs/dbraw/zinc/45/07/44/526450744.db2.gz DINRLZFEXOVLIY-UHFFFAOYSA-N 0 0 387.233 3.553 50 30 GHEARN N#CCc1ccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 ZINC000007832154 526483289 /nfs/dbraw/zinc/48/32/89/526483289.db2.gz DHPRRLLQBHVRJD-UHFFFAOYSA-N 0 0 389.484 3.942 50 30 GHEARN C=CCOc1cccc(C(=O)N2CC[C@]3(OC)CC[C@H](OCC4CC4)C[C@H]23)c1 ZINC000426431130 526896180 /nfs/dbraw/zinc/89/61/80/526896180.db2.gz SZLKKTYVMVKYBM-QNWVGRARSA-N 0 0 385.504 3.830 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000102510714 526954914 /nfs/dbraw/zinc/95/49/14/526954914.db2.gz DTLJYAIQAQEZCC-SELCWUDQSA-N 0 0 394.427 3.904 50 30 GHEARN O=C1ON=C(c2ccccc2)C1=NNc1ccc(Br)c(Cl)c1 ZINC000013467740 527099260 /nfs/dbraw/zinc/09/92/60/527099260.db2.gz NZINTBCFJZONGQ-XMHGGMMESA-N 0 0 378.613 3.832 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 ZINC000006907752 527345868 /nfs/dbraw/zinc/34/58/68/527345868.db2.gz PGIXTAUKFSKAOH-HNNXBMFYSA-N 0 0 379.489 3.954 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1 ZINC000032972580 527629517 /nfs/dbraw/zinc/62/95/17/527629517.db2.gz HOJJIDKPPAQTMJ-UHFFFAOYSA-N 0 0 379.439 3.574 50 30 GHEARN CC(C)n1cnnc1SCC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000095953352 528644854 /nfs/dbraw/zinc/64/48/54/528644854.db2.gz JOSWKBZYXRKYGV-ZDUSSCGKSA-N 0 0 375.523 3.984 50 30 GHEARN C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000003874884 560191129 /nfs/dbraw/zinc/19/11/29/560191129.db2.gz JUVIOZPCNVVQFO-DQLDELGASA-N 0 0 394.423 3.703 50 30 in-vitro GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000632580 570212228 /nfs/dbraw/zinc/21/22/28/570212228.db2.gz ZDTQFBIXGREMGW-CQSZACIVSA-N 0 0 382.243 3.848 50 30 GHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)[nH]n1 ZINC000012302094 570236403 /nfs/dbraw/zinc/23/64/03/570236403.db2.gz HOGZVXZHQYPLAM-DNVCBOLYSA-N 0 0 379.460 3.927 50 30 GHEARN C=C(C)CNC(=O)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012440596 570237622 /nfs/dbraw/zinc/23/76/22/570237622.db2.gz KSUAMNLZGWDCLW-GOSISDBHSA-N 0 0 376.504 3.541 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cccnc1 ZINC000000719738 570250437 /nfs/dbraw/zinc/25/04/37/570250437.db2.gz JJXVOWXHQVWJKH-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000001176362 570254479 /nfs/dbraw/zinc/25/44/79/570254479.db2.gz JPQILKKBPBXRTK-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN C[C@@H](C(=O)Nc1cc(Cl)ccc1C#N)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000049025887 570259180 /nfs/dbraw/zinc/25/91/80/570259180.db2.gz KDGKKVHHOVBOQI-LBPRGKRZSA-N 0 0 396.809 3.774 50 30 GHEARN C#CCNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 ZINC000012862815 570268536 /nfs/dbraw/zinc/26/85/36/570268536.db2.gz WJLOYXYKCBZEAZ-UHFFFAOYSA-N 0 0 384.414 3.649 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000000727471 570307566 /nfs/dbraw/zinc/30/75/66/570307566.db2.gz RUEFUIUNFNPFTF-HNNXBMFYSA-N 0 0 375.852 3.830 50 30 GHEARN O=C(c1ccccc1)C(C(=O)c1ccccc1)c1nc(-c2ccccc2)cc(=O)[nH]1 ZINC000107333449 570309090 /nfs/dbraw/zinc/30/90/90/570309090.db2.gz SJQHRRPIJYKHCN-UHFFFAOYSA-N 0 0 394.430 3.724 50 30 GHEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1cccnc1 ZINC000006240258 570347648 /nfs/dbraw/zinc/34/76/48/570347648.db2.gz NNIZGSHJPOCKCH-GRSHGNNSSA-N 0 0 397.383 3.605 50 30 GHEARN CCCCc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000006264736 570353071 /nfs/dbraw/zinc/35/30/71/570353071.db2.gz JXDGRBMZFUNUIN-KWJZBXMYSA-N 0 0 381.501 3.899 50 30 GHEARN CC1=C(C(=O)OCCC#N)[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 ZINC000004189351 570362343 /nfs/dbraw/zinc/36/23/43/570362343.db2.gz ZICPYIGNFGQQGJ-IBGZPJMESA-N 0 0 377.400 3.564 50 30 GHEARN C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@H](OCC)[C@@]12CCCO2 ZINC000222304220 570374377 /nfs/dbraw/zinc/37/43/77/570374377.db2.gz ATKYQLOGPJYSHH-ZIFCJYIRSA-N 0 0 399.409 3.727 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000024050064 570377801 /nfs/dbraw/zinc/37/78/01/570377801.db2.gz UVAGMOHRBYSIRP-UHFFFAOYSA-N 0 0 380.370 3.884 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)COc2ccc3ccc(=O)oc3c2)cc1C ZINC000012977940 570385003 /nfs/dbraw/zinc/38/50/03/570385003.db2.gz FDIXZTAAAFZZNA-UHFFFAOYSA-N 0 0 376.412 3.736 50 30 GHEARN N=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905532 570416769 /nfs/dbraw/zinc/41/67/69/570416769.db2.gz AETYYMHFXPRUIQ-UHFFFAOYSA-N 0 0 389.411 3.981 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000000842013 570430496 /nfs/dbraw/zinc/43/04/96/570430496.db2.gz DLXCLHSEPXIXHC-BBITVKMKSA-N 0 0 376.415 3.955 50 30 GHEARN COc1ccc2cc([C@]3(C)NC(=O)N(Cc4ccccc4C#N)C3=O)ccc2c1 ZINC000006468535 570442781 /nfs/dbraw/zinc/44/27/81/570442781.db2.gz XWYBBLZLOIGUDO-QHCPKHFHSA-N 0 0 385.423 3.687 50 30 GHEARN C#CCN1CCCC[C@@H]1C(=O)N[C@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284849 570473766 /nfs/dbraw/zinc/47/37/66/570473766.db2.gz FLRKONFLBFSADV-RDTXWAMCSA-N 0 0 385.508 3.923 50 30 GHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000005177293 570494104 /nfs/dbraw/zinc/49/41/04/570494104.db2.gz PMRNDFHFXOBYJK-HIPMGEKLSA-N 0 0 383.356 3.541 50 30 GHEARN Cc1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n1-c1ccccc1 ZINC000006623576 570507276 /nfs/dbraw/zinc/50/72/76/570507276.db2.gz RDXKZOFZXNEQCP-UHFFFAOYSA-N 0 0 383.864 3.832 50 30 GHEARN Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1 ZINC000006839712 570641515 /nfs/dbraw/zinc/64/15/15/570641515.db2.gz OWGVDYGRHGYRLX-UHFFFAOYSA-N 0 0 397.500 3.684 50 30 GHEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccco2)C3=O)cc1 ZINC000013653773 570665019 /nfs/dbraw/zinc/66/50/19/570665019.db2.gz BEAIQVBIIQDBLO-ODLFYWEKSA-N 0 0 382.393 3.972 50 30 GHEARN Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)c1 ZINC000012418362 570670838 /nfs/dbraw/zinc/67/08/38/570670838.db2.gz UQVNQJZPQDYWQG-UHFFFAOYSA-N 0 0 378.457 3.546 50 30 GHEARN COc1ccccc1[C@H]1c2c(N)nc(SC)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000012536991 570678699 /nfs/dbraw/zinc/67/86/99/570678699.db2.gz PGCXLLORCDNQHL-OAHLLOKOSA-N 0 0 396.516 3.990 50 30 GHEARN COc1ccc2c(c1)C(=O)/C(=C\c1cc(Br)c(O)c(OC)c1)CO2 ZINC000058192163 570717871 /nfs/dbraw/zinc/71/78/71/570717871.db2.gz JYXWCUUCTQXSGI-WZUFQYTHSA-N 0 0 391.217 3.831 50 30 GHEARN COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OC)cc32)cc1 ZINC000017920414 570719032 /nfs/dbraw/zinc/71/90/32/570719032.db2.gz XGYDMKFNOBUMTP-OQKWZONESA-N 0 0 385.489 3.956 50 30 GHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O ZINC000004385957 570726120 /nfs/dbraw/zinc/72/61/20/570726120.db2.gz ILXGMNNCLLJBNW-SFHVURJKSA-N 0 0 375.472 3.926 50 30 GHEARN CCN(CC)C(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N ZINC000032716387 570755226 /nfs/dbraw/zinc/75/52/26/570755226.db2.gz YMTGJHVLBGVUBM-UHFFFAOYSA-N 0 0 381.501 3.650 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C\c1cccc(O)c1 ZINC000013655052 570767286 /nfs/dbraw/zinc/76/72/86/570767286.db2.gz FBKCIUZUFZSTSO-ZHZULCJRSA-N 0 0 391.448 3.821 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4cccs4)CC3=O)n2)cc1 ZINC000013682012 570773613 /nfs/dbraw/zinc/77/36/13/570773613.db2.gz NYPRTQQIQIUHTQ-UHFFFAOYSA-N 0 0 383.498 3.592 50 30 GHEARN COc1ccc(NC(=S)N[C@@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1 ZINC000013686118 570774319 /nfs/dbraw/zinc/77/43/19/570774319.db2.gz YQQPQADAOSBLTQ-JXFKEZNVSA-N 0 0 385.533 3.855 50 30 GHEARN C=CCNc1nnc(SCc2cc3c(cc2Br)OCO3)s1 ZINC000007090672 570784539 /nfs/dbraw/zinc/78/45/39/570784539.db2.gz FUUXVGSSBKZSAY-UHFFFAOYSA-N 0 0 386.296 3.920 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018197359 570809036 /nfs/dbraw/zinc/80/90/36/570809036.db2.gz COTJCOIZJPLKFQ-ZMZPIMSZSA-N 0 0 393.428 3.664 50 30 GHEARN COCCn1c(C)cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)c1C ZINC000014011391 570814485 /nfs/dbraw/zinc/81/44/85/570814485.db2.gz PCPKPWOGEYJIAQ-LDADJPATSA-N 0 0 385.489 3.652 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1 ZINC000019137683 570852145 /nfs/dbraw/zinc/85/21/45/570852145.db2.gz GJWZWHFDESTEAL-NRFANRHFSA-N 0 0 399.450 3.872 50 30 GHEARN CSc1ncc(C(=O)OCCOc2ccc(C#N)cc2)n1-c1ccccc1 ZINC000012556593 570859118 /nfs/dbraw/zinc/85/91/18/570859118.db2.gz GRONQFJSYXPBQJ-UHFFFAOYSA-N 0 0 379.441 3.702 50 30 GHEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)N1CCCCC1 ZINC000044085739 570862534 /nfs/dbraw/zinc/86/25/34/570862534.db2.gz BOKKQZSWHOUUSR-UHFFFAOYSA-N 0 0 386.477 3.749 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@@H](C(=O)N(C)C)c2ccccc2)c1C#N ZINC000012574365 570875357 /nfs/dbraw/zinc/87/53/57/570875357.db2.gz UOSAJBSIAYAVCZ-GOSISDBHSA-N 0 0 395.484 3.539 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C(=O)N(C)C)c2ccccc2)c1C#N ZINC000012574380 570875396 /nfs/dbraw/zinc/87/53/96/570875396.db2.gz UOSAJBSIAYAVCZ-SFHVURJKSA-N 0 0 395.484 3.539 50 30 GHEARN COC(=O)c1ccc(NCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000012608619 570889642 /nfs/dbraw/zinc/88/96/42/570889642.db2.gz IFGRQHKUWXUOGN-UHFFFAOYSA-N 0 0 383.473 3.726 50 30 GHEARN COC(=O)c1c(C)[nH]c(C2=NN(C)/C(=N/Cc3ccccc3)S[C@@H]2C)c1C ZINC000105025457 570913381 /nfs/dbraw/zinc/91/33/81/570913381.db2.gz SZLUURUWWPCEIM-JTKIUVGSSA-N 0 0 384.505 3.746 50 30 GHEARN C=CCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1nc(-c2ccccc2)cs1 ZINC000014723604 570923389 /nfs/dbraw/zinc/92/33/89/570923389.db2.gz VGZKDHRJXSTOIB-UHFFFAOYSA-N 0 0 397.460 3.751 50 30 GHEARN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000000936883 570930401 /nfs/dbraw/zinc/93/04/01/570930401.db2.gz SSTQNNNJAKFOBB-HXUWFJFHSA-N 0 0 378.407 3.874 50 30 GHEARN C=CCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002095439 570941261 /nfs/dbraw/zinc/94/12/61/570941261.db2.gz UIBZHDCBERELPA-VXKWHMMOSA-N 0 0 399.494 3.623 50 30 biogenic GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000018176977 570951166 /nfs/dbraw/zinc/95/11/66/570951166.db2.gz JPTOJUQUOPDZRR-MJGOQNOKSA-N 0 0 381.403 3.583 50 30 GHEARN O=C(C=NOCc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(F)cc1F ZINC000252458347 570959749 /nfs/dbraw/zinc/95/97/49/570959749.db2.gz BAZRJILYVZFCIR-UHFFFAOYSA-N 0 0 382.750 3.531 50 30 GHEARN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000012116474 570959708 /nfs/dbraw/zinc/95/97/08/570959708.db2.gz IIUSEORIEMHUET-UHFFFAOYSA-N 0 0 392.478 3.894 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252588855 570997597 /nfs/dbraw/zinc/99/75/97/570997597.db2.gz AFEZZAWPSXSXTJ-IMQDXXIXSA-N 0 0 398.484 3.954 50 30 GHEARN N#Cc1ccccc1Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3 ZINC000001428171 571001633 /nfs/dbraw/zinc/00/16/33/571001633.db2.gz RGBLORKUDPNPOY-UHFFFAOYSA-N 0 0 376.416 3.516 50 30 GHEARN C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccco1 ZINC000252599703 571004761 /nfs/dbraw/zinc/00/47/61/571004761.db2.gz DKGZLDDCZDCNJY-FQEVSTJZSA-N 0 0 376.372 3.963 50 30 GHEARN COCCN1C(=O)/C(=C\c2cc(OC)ccc2OC)SC1=Nc1ccccc1 ZINC000252599699 571004797 /nfs/dbraw/zinc/00/47/97/571004797.db2.gz DKDYQWHCYQHJRB-QTQSSRPMSA-N 0 0 398.484 3.954 50 30 GHEARN C=CCOC(=O)COc1cc2c(cc1Br)oc(C)c2C(=O)OCC ZINC000002206506 571004813 /nfs/dbraw/zinc/00/48/13/571004813.db2.gz XGLCPWGCGPBIHK-UHFFFAOYSA-N 0 0 397.221 3.788 50 30 GHEARN CC(C)CN1C[C@@H](C(=O)Nc2sc3c(c2C#N)-c2ccccc2CC3)CC1=O ZINC000084544233 571022451 /nfs/dbraw/zinc/02/24/51/571022451.db2.gz IOVVPRHDRMNUCB-HNNXBMFYSA-N 0 0 393.512 3.828 50 30 GHEARN COC1(OC)c2cc(Br)ccc2O[C@H](c2ccccc2)C1=NO ZINC000252624433 571037698 /nfs/dbraw/zinc/03/76/98/571037698.db2.gz PNUSAESDTRDYAS-OAHLLOKOSA-N 0 0 378.222 3.859 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000002495362 861213639 /nfs/dbraw/zinc/21/36/39/861213639.db2.gz GKWCEJTUQQPWSQ-IFXJQAMLSA-N 0 0 395.480 3.996 50 30 GHEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2)o1)c1ccc(F)cc1 ZINC000002617831 861421722 /nfs/dbraw/zinc/42/17/22/861421722.db2.gz BUEBWADLACGZRR-UHFFFAOYSA-N 0 0 382.420 3.915 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000002621686 861430062 /nfs/dbraw/zinc/43/00/62/861430062.db2.gz WVWSYRLXKJYVAU-UHFFFAOYSA-N 0 0 391.452 3.636 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)CS(=O)(=O)c2ccccc2Cl)cc1C ZINC000079111570 849230112 /nfs/dbraw/zinc/23/01/12/849230112.db2.gz KPJLJIKSJUTOCM-UHFFFAOYSA-N 0 0 390.892 3.677 50 30 GHEARN Cc1csc([C@@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@H]32)n1 ZINC000230101489 862129494 /nfs/dbraw/zinc/12/94/94/862129494.db2.gz LGJDYISNVARYCT-GHTZIAJQSA-N 0 0 375.501 3.932 50 30 GHEARN Cc1cc(C)n(-c2ccc(NC(=O)C(=O)/C=C/c3ccc(F)cc3)cc2F)n1 ZINC000253432856 850635157 /nfs/dbraw/zinc/63/51/57/850635157.db2.gz OVHDPQIKQGIFPA-BJMVGYQFSA-N 0 0 381.382 3.988 50 30 GHEARN O=C1Nc2ccccc2/C1=N\N=Cc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000254391043 851836922 /nfs/dbraw/zinc/83/69/22/851836922.db2.gz DURDWURZZRKZLS-UHFFFAOYSA-N 0 0 392.422 3.710 50 30 GHEARN CC1(C)Cc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)cc2C(=O)C1 ZINC000001297038 853884818 /nfs/dbraw/zinc/88/48/18/853884818.db2.gz JVYBWGGGAMHSBG-UHFFFAOYSA-N 0 0 383.448 3.978 50 30 GHEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2C)C[C@@](C)(CC)OC3 ZINC000002295249 855121141 /nfs/dbraw/zinc/12/11/41/855121141.db2.gz NTICGVCKUQRSCL-GOSISDBHSA-N 0 0 390.534 3.552 50 30 GHEARN NS(=O)(=O)c1ccc(N=NC2CCCC[C@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000004962229 856336160 /nfs/dbraw/zinc/33/61/60/856336160.db2.gz PQAKPTKEEHCJHD-HNNXBMFYSA-N 0 0 394.497 3.781 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004119618 862808004 /nfs/dbraw/zinc/80/80/04/862808004.db2.gz SBRHMXYKDZSSFM-FPOVZHCZSA-N 0 0 395.411 3.923 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004119617 862808264 /nfs/dbraw/zinc/80/82/64/862808264.db2.gz SBRHMXYKDZSSFM-PZJWPPBQSA-N 0 0 395.411 3.923 50 30 GHEARN CCOCCCNC(=NCC(C)C)[C@@H](C#N)c1nc(-c2ccncc2)cs1 ZINC000225503825 856559283 /nfs/dbraw/zinc/55/92/83/856559283.db2.gz OVMKXYVZOWONHK-QGZVFWFLSA-N 0 0 385.537 3.883 50 30 GHEARN O=[N+]([O-])c1ccc(N=NCc2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)nc1 ZINC000008971181 856682231 /nfs/dbraw/zinc/68/22/31/856682231.db2.gz JYTOISRNPPRCTH-AWQFTUOYSA-N 0 0 380.320 3.531 50 30 GHEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccco1 ZINC000009419387 857192193 /nfs/dbraw/zinc/19/21/93/857192193.db2.gz IRGGWSQRUOPLPN-ZDLGFXPLSA-N 0 0 386.356 3.803 50 30 GHEARN C=CCn1cnnc1SCc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000032328531 862895827 /nfs/dbraw/zinc/89/58/27/862895827.db2.gz QCYIWMSCISMEIE-UHFFFAOYSA-N 0 0 385.514 3.898 50 30 GHEARN COc1cccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)NCC#N)c1OC ZINC000503636456 857662065 /nfs/dbraw/zinc/66/20/65/857662065.db2.gz VCRULFOVAHNPBI-CCEZHUSRSA-N 0 0 399.450 3.992 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)o1)CCCC2 ZINC000002396981 857832918 /nfs/dbraw/zinc/83/29/18/857832918.db2.gz TYTBUTKZWALSJC-UHFFFAOYSA-N 0 0 397.485 3.674 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)C3CC3)ccc2C1=O ZINC000012858203 859631444 /nfs/dbraw/zinc/63/14/44/859631444.db2.gz RGINUEKZLVTANA-UKWGHVSLSA-N 0 0 396.395 3.644 50 30 biogenic GHEARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@@H]2C#N)c1 ZINC000328588102 860174423 /nfs/dbraw/zinc/17/44/23/860174423.db2.gz TXGGNGFWQKAUAN-JHGBEIFQSA-N 0 0 381.476 3.998 50 30 GHEARN CCCn1ccnc1C(F)(F)C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328594465 860183567 /nfs/dbraw/zinc/18/35/67/860183567.db2.gz MBTAWJKROVENJK-AWEZNQCLSA-N 0 0 396.825 3.800 50 30 GHEARN COC(=O)CCN(Cc1ccc(F)c(F)c1)c1nc(C(F)(F)F)ccc1C#N ZINC000095428367 860576372 /nfs/dbraw/zinc/57/63/72/860576372.db2.gz ZHDAQXHGBILDQW-UHFFFAOYSA-N 0 0 399.319 3.820 50 30 GHEARN COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\OC(=O)C(C)C)c1 ZINC000020849351 860655932 /nfs/dbraw/zinc/65/59/32/860655932.db2.gz KVBWTNANTUEJKI-ATJXCDBQSA-N 0 0 380.400 3.709 50 30 GHEARN CC(C)(CNC(=O)c1ccccc1Sc1ccccc1C#N)N1CCOCC1 ZINC000021763256 860934898 /nfs/dbraw/zinc/93/48/98/860934898.db2.gz LFQJBJJXRCJYCD-UHFFFAOYSA-N 0 0 395.528 3.550 50 30 GHEARN Cc1cccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s2)c1 ZINC000008091044 863067330 /nfs/dbraw/zinc/06/73/30/863067330.db2.gz XFNLTMXFPHKLJX-QGZVFWFLSA-N 0 0 375.523 3.737 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC[C@H](OCc2cccnc2)C1 ZINC000827926990 865149919 /nfs/dbraw/zinc/14/99/19/865149919.db2.gz PUNJZVVSGMHMBO-FQEVSTJZSA-N 0 0 390.483 3.796 50 30 GHEARN Cc1cnc(-c2cccnc2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575547670 866187360 /nfs/dbraw/zinc/18/73/60/866187360.db2.gz QCJNDKVBDNVGTM-IBGZPJMESA-N 0 0 385.471 3.678 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252635510 871162703 /nfs/dbraw/zinc/16/27/03/871162703.db2.gz WXKSIDVMRUQTBO-SBRLEDFTSA-N 0 0 398.484 3.954 50 30 GHEARN COC(=O)CCCN(Cc1ccccc1)C(=O)/C=C/c1ccc(OCC#N)cc1 ZINC000095427759 885602523 /nfs/dbraw/zinc/60/25/23/885602523.db2.gz AXPGNBYYALZXNO-SDNWHVSQSA-N 0 0 392.455 3.584 50 30 GHEARN Cc1ccc(NCc2cc(F)ccc2C#N)cc1S(=O)(=O)N1CCCCC1 ZINC000095965807 913972471 /nfs/dbraw/zinc/97/24/71/913972471.db2.gz FPTDCWZXAXIUFQ-UHFFFAOYSA-N 0 0 387.480 3.793 50 30 GHEARN COc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1 ZINC000030585724 900500905 /nfs/dbraw/zinc/50/09/05/900500905.db2.gz GBXNSVCREHKUOY-UHFFFAOYSA-N 0 0 392.415 3.670 50 30 GHEARN CC[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1)c1ccccc1 ZINC000104308199 904569642 /nfs/dbraw/zinc/56/96/42/904569642.db2.gz ZWBVBDHBDTZYOE-OBOGJDLMSA-N 0 0 399.516 3.632 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000105816896 905267269 /nfs/dbraw/zinc/26/72/69/905267269.db2.gz RKZMWYJVJORSBW-LICLKQGHSA-N 0 0 376.378 3.748 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000254438925 916711797 /nfs/dbraw/zinc/71/17/97/916711797.db2.gz HZPWXWDDEYTTHK-GBDGNLGCSA-N 0 0 375.523 3.572 50 30 GHEARN COC[C@@H](C)N=c1scc(-c2ccccc2)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000254904836 917194029 /nfs/dbraw/zinc/19/40/29/917194029.db2.gz GKTCJIVYXRWAIL-OAHLLOKOSA-N 0 0 396.472 3.943 50 30 GHEARN O=C1N=C(NN=Cc2cccnc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000008671328 922113193 /nfs/dbraw/zinc/11/31/93/922113193.db2.gz MDZXZLAUBVXCAV-CQSZACIVSA-N 0 0 392.456 3.561 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccccn3)c(=O)oc2c1C ZINC000006719176 203757676 /nfs/dbraw/zinc/75/76/76/203757676.db2.gz YTNDYJNZHQSQAW-UHFFFAOYSA-N 0 0 378.428 3.941 50 30 GHEARN CCOc1cc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1O ZINC000000796533 203854082 /nfs/dbraw/zinc/85/40/82/203854082.db2.gz KZNQGSYITKTACO-IBGZPJMESA-N 0 0 391.423 3.532 50 30 GHEARN CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)c(Cl)cc1OC(C)C ZINC000001126914 203886982 /nfs/dbraw/zinc/88/69/82/203886982.db2.gz AQXKGFMEEHFJOS-KRWDZBQOSA-N 0 0 382.913 3.908 50 30 GHEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(N2CCCC2)cc1)CCCC3 ZINC000002123591 203927441 /nfs/dbraw/zinc/92/74/41/203927441.db2.gz VWGYFOCIHVETGZ-YDZHTSKRSA-N 0 0 378.501 3.819 50 30 GHEARN CCN1C(C(=O)c2ccccc2)=C(NC(C)(C)C)c2ccccc2S1(=O)=O ZINC000002297037 203936914 /nfs/dbraw/zinc/93/69/14/203936914.db2.gz AWOXXDFPRKOROO-UHFFFAOYSA-N 0 0 384.501 3.650 50 30 GHEARN N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Oc2ccccc2)cc1 ZINC000004323389 204037626 /nfs/dbraw/zinc/03/76/26/204037626.db2.gz GMXSZQWAOVCAGB-UHFFFAOYSA-N 0 0 376.393 3.990 50 30 GHEARN CCOC(=O)c1c(C)oc(NC(=O)COc2ccc(Cl)cc2C)c1C#N ZINC000003428290 204006934 /nfs/dbraw/zinc/00/69/34/204006934.db2.gz HQLFENALDXWPIN-UHFFFAOYSA-N 0 0 376.796 3.616 50 30 GHEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CC/C2=C\c1ccco1 ZINC000003878653 204021413 /nfs/dbraw/zinc/02/14/13/204021413.db2.gz CXQILGBWABULGM-FMIVXFBMSA-N 0 0 377.425 3.870 50 30 GHEARN O=C(/N=C1\SCC(=O)N1c1ccccc1)c1ccc(Br)cc1 ZINC000004832304 204079765 /nfs/dbraw/zinc/07/97/65/204079765.db2.gz WEHGLRZYPPSBDX-VLGSPTGOSA-N 0 0 375.247 3.725 50 30 GHEARN CN1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C ZINC000004833489 204080151 /nfs/dbraw/zinc/08/01/51/204080151.db2.gz UISUIXNIEAADCJ-UHFFFAOYSA-N 0 0 384.530 3.513 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc1OC ZINC000004914291 204090721 /nfs/dbraw/zinc/09/07/21/204090721.db2.gz GQTZWRJYHSXPIE-WBVHZDCISA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c(OC)c1 ZINC000004914872 204091184 /nfs/dbraw/zinc/09/11/84/204091184.db2.gz UNONXRNYMUREFK-RDTXWAMCSA-N 0 0 395.430 3.847 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 ZINC000005110504 204112702 /nfs/dbraw/zinc/11/27/02/204112702.db2.gz RXUNVWGMYKDATN-HNNXBMFYSA-N 0 0 382.279 3.652 50 30 GHEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1 ZINC000005129227 204114144 /nfs/dbraw/zinc/11/41/44/204114144.db2.gz BUYXXNBDZBYWIR-LJQANCHMSA-N 0 0 391.496 3.955 50 30 GHEARN NS(=O)(=O)c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1 ZINC000005776138 204151747 /nfs/dbraw/zinc/15/17/47/204151747.db2.gz XELDMBRBBKIKDA-WQRHYEAKSA-N 0 0 383.450 3.924 50 30 GHEARN CCCCNC1=CC(=Nc2ccc(C(=O)OC)cc2)c2c(O)cccc2C1=O ZINC000005792560 204152044 /nfs/dbraw/zinc/15/20/44/204152044.db2.gz POOTXYWQUJJBEK-JJIBRWJFSA-N 0 0 378.428 3.770 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005818320 204152910 /nfs/dbraw/zinc/15/29/10/204152910.db2.gz KVPQEMLNSYZLEA-KRWDZBQOSA-N 0 0 391.452 3.938 50 30 GHEARN N#CCCN(C(=O)CSc1nnc2n1CCCCC2)c1cccc(Cl)c1 ZINC000006098044 204165466 /nfs/dbraw/zinc/16/54/66/204165466.db2.gz MSRWFTLGJLMCPX-UHFFFAOYSA-N 0 0 389.912 3.697 50 30 GHEARN COC(=O)c1cc(Cl)ccc1NC(C=CN(C)C)=CC(=O)C(F)(F)F ZINC000006176737 204170331 /nfs/dbraw/zinc/17/03/31/204170331.db2.gz KIGZOQJXKTVEJB-RXUIJTJXSA-N 0 0 376.762 3.629 50 30 GHEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)C2CCCCC2)c1 ZINC000005381359 204129192 /nfs/dbraw/zinc/12/91/92/204129192.db2.gz VBVBUSKUGSIATA-KQWNVCNZSA-N 0 0 399.516 3.908 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(Cl)c1 ZINC000006786303 204206514 /nfs/dbraw/zinc/20/65/14/204206514.db2.gz FKRGEJFRVZORKI-OAHLLOKOSA-N 0 0 377.849 3.626 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3s2)cc1Cl ZINC000006886787 204219864 /nfs/dbraw/zinc/21/98/64/204219864.db2.gz JHCONYKSUPRUDF-UHFFFAOYSA-N 0 0 399.859 3.936 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1 ZINC000006819713 204212797 /nfs/dbraw/zinc/21/27/97/204212797.db2.gz OQTSJHSNKBSIBP-YJBOKZPZSA-N 0 0 377.440 3.708 50 30 GHEARN COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000006764140 204201788 /nfs/dbraw/zinc/20/17/88/204201788.db2.gz ORHRTHDQAXPMOF-LLVKDONJSA-N 0 0 385.514 3.880 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)COc1ccc2ccccc2c1 ZINC000007060804 204232087 /nfs/dbraw/zinc/23/20/87/204232087.db2.gz ZRJWNPXEDLPUQV-UHFFFAOYSA-N 0 0 394.814 3.926 50 30 GHEARN C[C@@H](Sc1nnc(-c2ccncc2)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000007841098 204252165 /nfs/dbraw/zinc/25/21/65/204252165.db2.gz JHGDVGPPSNHTII-LLVKDONJSA-N 0 0 396.501 3.727 50 30 GHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cccs1 ZINC000008680346 204283146 /nfs/dbraw/zinc/28/31/46/204283146.db2.gz KRGGNZQDUAYOGN-INIZCTEOSA-N 0 0 375.498 3.927 50 30 GHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccnc3)sc2C1 ZINC000010002803 204328350 /nfs/dbraw/zinc/32/83/50/204328350.db2.gz NQCGRTYBWTYAPD-AWEZNQCLSA-N 0 0 397.500 3.961 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000012272197 204388392 /nfs/dbraw/zinc/38/83/92/204388392.db2.gz XFNCCUNOJLPICJ-NRFANRHFSA-N 0 0 391.496 3.763 50 30 GHEARN Cc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)s1 ZINC000018200632 204618182 /nfs/dbraw/zinc/61/81/82/204618182.db2.gz QJPGUYLPQBGZTH-HWPZZCPQSA-N 0 0 383.502 3.707 50 30 GHEARN COc1cc(C#N)cc(Cl)c1OC(=O)CCCn1c2ccccc2oc1=O ZINC000024042885 204816045 /nfs/dbraw/zinc/81/60/45/204816045.db2.gz PHTZUXAARLHAAF-UHFFFAOYSA-N 0 0 386.791 3.514 50 30 GHEARN CC(=O)N[C@@H](CC(=O)OCc1cn2ccccc2c1C#N)c1ccc(Cl)cc1 ZINC000032898901 204926940 /nfs/dbraw/zinc/92/69/40/204926940.db2.gz KSYHJNLUPRSAFV-IBGZPJMESA-N 0 0 395.846 3.775 50 30 GHEARN Cc1sc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000032986045 204936424 /nfs/dbraw/zinc/93/64/24/204936424.db2.gz VUILIQLRNMWPGD-KRWDZBQOSA-N 0 0 395.484 3.886 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1C#N ZINC000033066678 204944234 /nfs/dbraw/zinc/94/42/34/204944234.db2.gz JKNZMIKPZDMLNN-UHFFFAOYSA-N 0 0 378.457 3.690 50 30 GHEARN Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)c1 ZINC000039404167 205043147 /nfs/dbraw/zinc/04/31/47/205043147.db2.gz MHEBQHKIEBKDMA-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1cccc(C)c1 ZINC000003546211 205076491 /nfs/dbraw/zinc/07/64/91/205076491.db2.gz QHVLFMTXFBORKK-UHFFFAOYSA-N 0 0 381.457 3.826 50 30 GHEARN C[C@@]1(c2ccccn2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000060379412 205181950 /nfs/dbraw/zinc/18/19/50/205181950.db2.gz VKGJMQCEPJXKNP-QHCPKHFHSA-N 0 0 382.423 3.587 50 30 GHEARN COCCn1cc(-c2cc(-c3ccc(CO)o3)c(C#N)c(N)n2)c2ccccc21 ZINC000071752691 205290942 /nfs/dbraw/zinc/29/09/42/205290942.db2.gz UOBHEHQNJCAYQV-UHFFFAOYSA-N 0 0 388.427 3.556 50 30 GHEARN CCc1nc(C#N)c(N2CCC(c3nc(-c4ccccc4OC)no3)CC2)o1 ZINC000080344549 205385158 /nfs/dbraw/zinc/38/51/58/205385158.db2.gz KWTDAVYORLOBMW-UHFFFAOYSA-N 0 0 379.420 3.551 50 30 GHEARN Cc1cn2c(/C=C\C(=O)OCc3cn4ccccc4c3C#N)c(C)nc2s1 ZINC000098042533 205601168 /nfs/dbraw/zinc/60/11/68/205601168.db2.gz NPPDNHSEDWRPKX-SREVYHEPSA-N 0 0 376.441 3.894 50 30 GHEARN C=CCOc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC ZINC000013865561 205892124 /nfs/dbraw/zinc/89/21/24/205892124.db2.gz WZPLTXUUYBEMBD-HXUWFJFHSA-N 0 0 394.496 3.936 50 30 aggregator GHEARN C[C@@H](NC(=O)c1cnc(Sc2nccn2C)c(Cl)c1)c1ccc(C#N)cc1 ZINC000225531055 206054629 /nfs/dbraw/zinc/05/46/29/206054629.db2.gz CESSFYRSWOLMOE-GFCCVEGCSA-N 0 0 397.891 3.982 50 30 GHEARN CCSc1ccccc1C(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070929236 136165302 /nfs/dbraw/zinc/16/53/02/136165302.db2.gz OVGWZUNKWBUNGG-UHFFFAOYSA-N 0 0 380.517 3.712 50 30 GHEARN COc1c(F)cc(CN2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)cc1Cl ZINC000082114351 136173787 /nfs/dbraw/zinc/17/37/87/136173787.db2.gz JLXQLHYDTRUIQF-ZDUSSCGKSA-N 0 0 387.842 3.597 50 30 GHEARN Cc1cc(C)c2ccc(C(=O)N3CC(=O)N(c4ccccc4C#N)C[C@H]3C)cc2n1 ZINC000082146727 136174187 /nfs/dbraw/zinc/17/41/87/136174187.db2.gz ULNWYKSVKNIHHI-QGZVFWFLSA-N 0 0 398.466 3.601 50 30 GHEARN N#Cc1ccc(SCC(=O)N2CC(=O)Nc3ccccc32)cc1C(F)(F)F ZINC000095468063 136179334 /nfs/dbraw/zinc/17/93/34/136179334.db2.gz OMVMESJURIASJI-UHFFFAOYSA-N 0 0 391.374 3.654 50 30 GHEARN C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000015010856 518321780 /nfs/dbraw/zinc/32/17/80/518321780.db2.gz BZSPDOJAGWEDDU-UYRXBGFRSA-N 0 0 379.437 3.944 50 30 GHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1Cl ZINC000100703287 518343539 /nfs/dbraw/zinc/34/35/39/518343539.db2.gz ASPPOIXNOSNBMP-QOCHGBHMSA-N 0 0 383.860 3.689 50 30 GHEARN C=CCN(C(=O)c1cccs1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003711 518740273 /nfs/dbraw/zinc/74/02/73/518740273.db2.gz UHGANJAHYJEDOB-CQSZACIVSA-N 0 0 388.489 3.769 50 30 GHEARN C=CCN(CCc1ccccc1)C(=O)NCc1ccc(-n2ccnc2C)nc1 ZINC000058208868 518775167 /nfs/dbraw/zinc/77/51/67/518775167.db2.gz VAURNANEVUEYCX-UHFFFAOYSA-N 0 0 375.476 3.516 50 30 GHEARN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000000664824 518837047 /nfs/dbraw/zinc/83/70/47/518837047.db2.gz IJVYOBJTWKEPSM-LDADJPATSA-N 0 0 396.418 3.882 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccc(F)cc2)S/C1=N\N=C/c1ccccc1OC ZINC000005047107 518843653 /nfs/dbraw/zinc/84/36/53/518843653.db2.gz KTKZSBITXBTYMM-SJRFAYDVSA-N 0 0 397.475 3.897 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)COc2ccccc2C)sc2c1CCCC2 ZINC000005027475 518931910 /nfs/dbraw/zinc/93/19/10/518931910.db2.gz OSDMRJZHCPGKDS-UHFFFAOYSA-N 0 0 384.501 3.869 50 30 GHEARN C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Cl ZINC000002904111 518944577 /nfs/dbraw/zinc/94/45/77/518944577.db2.gz VUXJRERSDAWCDU-UHFFFAOYSA-N 0 0 380.835 3.694 50 30 GHEARN C=CCOc1ccc([C@@H]2NC(=S)N=C(C)C2C(=O)OCc2ccccc2)cc1 ZINC000028290256 519044975 /nfs/dbraw/zinc/04/49/75/519044975.db2.gz YVYQTVYSMNXYIO-FQEVSTJZSA-N 0 0 394.496 3.788 50 30 GHEARN C=CCSc1ccccc1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1 ZINC000014197985 519078213 /nfs/dbraw/zinc/07/82/13/519078213.db2.gz JXQFMCJMUXKINP-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3cccc(OC)c3)cs2)c1C ZINC000033019234 519122925 /nfs/dbraw/zinc/12/29/25/519122925.db2.gz YIOQMAMTHGFZDW-UHFFFAOYSA-N 0 0 382.489 3.864 50 30 GHEARN C=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccccc1F ZINC000013955999 519175890 /nfs/dbraw/zinc/17/58/90/519175890.db2.gz APAMSBPOOHIDCZ-UHFFFAOYSA-N 0 0 389.481 3.533 50 30 GHEARN C=CCn1c(CC)nnc1SCC(=O)Nc1ccc(Br)cc1 ZINC000009328412 519176690 /nfs/dbraw/zinc/17/66/90/519176690.db2.gz PJECTIYRFMGGGZ-UHFFFAOYSA-N 0 0 381.299 3.520 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1cccnc1 ZINC000009594964 519251552 /nfs/dbraw/zinc/25/15/52/519251552.db2.gz LNELKLIAUVULIV-HNNXBMFYSA-N 0 0 379.489 3.954 50 30 GHEARN CC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](OC(C)=O)[C@]3(C)CC[C@H]12 ZINC000257347533 519756746 /nfs/dbraw/zinc/75/67/46/519756746.db2.gz KLEGWZSOQSZBCO-YTAOHXRWSA-N 0 0 388.504 3.993 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000002801313 519972114 /nfs/dbraw/zinc/97/21/14/519972114.db2.gz MZSNPNZXLSFZHK-HXUWFJFHSA-N 0 0 399.487 3.576 50 30 GHEARN CCCCN(CC)C(=O)c1ccc(NN=C2C(=O)Nc3ccc(F)cc32)cc1 ZINC000022624916 520473467 /nfs/dbraw/zinc/47/34/67/520473467.db2.gz DZZUUMJDPUAGAB-UHFFFAOYSA-N 0 0 382.439 3.856 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000019797566 520496816 /nfs/dbraw/zinc/49/68/16/520496816.db2.gz ULMIRWFZWKURNL-QGZVFWFLSA-N 0 0 390.277 3.980 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059204604 520496989 /nfs/dbraw/zinc/49/69/89/520496989.db2.gz XLBJANHJIMHWPK-KRWDZBQOSA-N 0 0 390.823 3.779 50 30 GHEARN CCOc1cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Cl)c1OC ZINC000096920175 520638028 /nfs/dbraw/zinc/63/80/28/520638028.db2.gz QJDKTDVQDWNPKI-XQRVVYSFSA-N 0 0 387.819 3.974 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(F)c(F)c2)cc1 ZINC000096297674 520788813 /nfs/dbraw/zinc/78/88/13/520788813.db2.gz ZPBGDOOFQPQPBW-SDQBBNPISA-N 0 0 379.428 3.891 50 30 GHEARN CCN(CC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c1 ZINC000100714025 520882029 /nfs/dbraw/zinc/88/20/29/520882029.db2.gz MQZQQRHBECAGMU-HZHRSRAPSA-N 0 0 378.476 3.787 50 30 GHEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2)ccc1OCC#N ZINC000003282845 521935300 /nfs/dbraw/zinc/93/53/00/521935300.db2.gz ZJOJARILVKKNAT-YCRREMRBSA-N 0 0 385.803 3.690 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(Cl)c1 ZINC000019804837 522885716 /nfs/dbraw/zinc/88/57/16/522885716.db2.gz AWGJTPJNDKAZIV-QGZVFWFLSA-N 0 0 381.815 3.787 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 ZINC000027533218 522893041 /nfs/dbraw/zinc/89/30/41/522893041.db2.gz HMLAFVUZGHWFIK-YLJYHZDGSA-N 0 0 389.451 3.853 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000027533405 522893918 /nfs/dbraw/zinc/89/39/18/522893918.db2.gz IPFLSNNLGQYQIY-SCLBCKFNSA-N 0 0 381.453 3.606 50 30 GHEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C4CC4)ccc3C2=O)c(OC)c1OC ZINC000012662937 523422753 /nfs/dbraw/zinc/42/27/53/523422753.db2.gz WFQGLFSTTHFNGC-ZDLGFXPLSA-N 0 0 396.395 3.644 50 30 biogenic GHEARN COc1ccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1 ZINC000004997193 523444668 /nfs/dbraw/zinc/44/46/68/523444668.db2.gz KPTXFIXLXOGMQM-HAVVHWLPSA-N 0 0 394.523 3.912 50 30 GHEARN COc1ccc([C@H](C#N)NC(=O)/C=C\c2nc3ccccc3s2)c(OC)c1 ZINC000096298219 525284745 /nfs/dbraw/zinc/28/47/45/525284745.db2.gz IGBYFGJCSCQDFQ-YDZSZYSISA-N 0 0 379.441 3.708 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)c(C)c1 ZINC000017079402 525515366 /nfs/dbraw/zinc/51/53/66/525515366.db2.gz DRBSIDHTRJKMQP-NHDPSOOVSA-N 0 0 388.880 3.659 50 30 GHEARN Cc1c(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] ZINC000004590798 525668194 /nfs/dbraw/zinc/66/81/94/525668194.db2.gz LOSDONGCOUTXEY-UHFFFAOYSA-N 0 0 382.203 3.882 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000883227 525787130 /nfs/dbraw/zinc/78/71/30/525787130.db2.gz CXJRVAFVHSKABE-YCRPNKLZSA-N 0 0 399.487 3.914 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3[C@@H](C)COC[C@@H]3C)C2=O)cc1C ZINC000226758106 525970808 /nfs/dbraw/zinc/97/08/08/525970808.db2.gz VJQBNUJOZXOSCL-ZSXCCPFRSA-N 0 0 377.488 3.838 50 30 GHEARN Cc1ccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000005073063 526237216 /nfs/dbraw/zinc/23/72/16/526237216.db2.gz XRJZQPUWBVPWPB-UHFFFAOYSA-N 0 0 382.203 3.882 50 30 GHEARN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OC)c1 ZINC000007564882 526385930 /nfs/dbraw/zinc/38/59/30/526385930.db2.gz GWLMIZXRARAVBQ-UHFFFAOYSA-N 0 0 399.390 3.873 50 30 GHEARN N#CCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000020947684 526447520 /nfs/dbraw/zinc/44/75/20/526447520.db2.gz OFJOFVYOZIUQOZ-HXUWFJFHSA-N 0 0 391.471 3.542 50 30 GHEARN O=C1N/C(=N/N=C\c2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005051189 527041074 /nfs/dbraw/zinc/04/10/74/527041074.db2.gz VYGYEEQIPVFYID-JFPGXGMNSA-N 0 0 381.429 3.759 50 30 GHEARN Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccccc1 ZINC000003542434 527081439 /nfs/dbraw/zinc/08/14/39/527081439.db2.gz NUTOTVVOAVBECP-UHFFFAOYSA-N 0 0 377.473 3.521 50 30 GHEARN C#CCOc1ccc(C(=O)N(CC)Cc2nc(-c3cccc(C)c3)no2)cc1 ZINC000008570536 527093888 /nfs/dbraw/zinc/09/38/88/527093888.db2.gz SAFOMUQWHNBREK-UHFFFAOYSA-N 0 0 375.428 3.719 50 30 GHEARN O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(N2CCCC2=O)cc1 ZINC000005327306 527611677 /nfs/dbraw/zinc/61/16/77/527611677.db2.gz QNSJANLIDRKRNQ-LFYBBSHMSA-N 0 0 376.456 3.546 50 30 GHEARN CCCCn1c(C)c(C)nc1S[C@@H](CNC(=O)c1ccccc1)C(=O)OC ZINC000328594227 529067225 /nfs/dbraw/zinc/06/72/25/529067225.db2.gz APIMTMWLYOVNIA-KRWDZBQOSA-N 0 0 389.521 3.939 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Cl)c1 ZINC000000636950 570213005 /nfs/dbraw/zinc/21/30/05/570213005.db2.gz UYWFBDVWGFDOSH-GOSISDBHSA-N 0 0 375.852 3.880 50 30 GHEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(C)C(=O)C(Br)=C2C(C)C)cc1 ZINC000000947570 570231129 /nfs/dbraw/zinc/23/11/29/570231129.db2.gz HUVBNVJOLSMPNE-XMHGGMMESA-N 0 0 396.306 3.959 50 30 GHEARN CCOc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c(OCC)c1 ZINC000001003376 570234785 /nfs/dbraw/zinc/23/47/85/570234785.db2.gz UTOYECCBVBIHNI-PXLXIMEGSA-N 0 0 398.484 3.950 50 30 GHEARN C=CCNC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 ZINC000012470747 570237700 /nfs/dbraw/zinc/23/77/00/570237700.db2.gz MGLNZZSIWSUYRD-FQEVSTJZSA-N 0 0 379.460 3.661 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000001149576 570248720 /nfs/dbraw/zinc/24/87/20/570248720.db2.gz BUPQYDANUKCJPW-BYUVYSIJSA-N 0 0 387.435 3.995 50 30 GHEARN CCOC(=O)c1c(C)nc2n(/N=C/c3ccccc3[N+](=O)[O-])c3ccccc3n21 ZINC000001187927 570256486 /nfs/dbraw/zinc/25/64/86/570256486.db2.gz FILAOIAXAUOFFZ-CIAFOILYSA-N 0 0 391.387 3.565 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000001197564 570257337 /nfs/dbraw/zinc/25/73/37/570257337.db2.gz RXGGSEUHWTXBGV-FQEVSTJZSA-N 0 0 385.460 3.625 50 30 GHEARN Cc1ccccc1[C@@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000001213042 570258470 /nfs/dbraw/zinc/25/84/70/570258470.db2.gz YBWJKNMEAIFMLO-IIBYNOLFSA-N 0 0 381.472 3.685 50 30 GHEARN COC(=O)c1ccc(OCCOc2ccc(C#N)cc2)c(Br)c1 ZINC000024837558 570310737 /nfs/dbraw/zinc/31/07/37/570310737.db2.gz NLIAETLXSALUSX-UHFFFAOYSA-N 0 0 376.206 3.565 50 30 GHEARN O=C(ON1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1 ZINC000000799132 570341001 /nfs/dbraw/zinc/34/10/01/570341001.db2.gz CWUJZPKTZMBEEW-JQBYJRRVSA-N 0 0 395.414 3.651 50 30 GHEARN COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1 ZINC000004862878 570350426 /nfs/dbraw/zinc/35/04/26/570350426.db2.gz UALJPIUHOGZNOO-YVNNLAQVSA-N 0 0 393.472 3.777 50 30 GHEARN C=CCOC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc21 ZINC000004901288 570360318 /nfs/dbraw/zinc/36/03/18/570360318.db2.gz ANJZZUSDARYVNO-UHFFFAOYSA-N 0 0 388.427 3.566 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000004934935 570373837 /nfs/dbraw/zinc/37/38/37/570373837.db2.gz GOEHRYBRCFHAFZ-GYADNHGKSA-N 0 0 397.500 3.866 50 30 GHEARN C=CCOc1ccc(C=NNC2=NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000006450566 570424395 /nfs/dbraw/zinc/42/43/95/570424395.db2.gz UQGYBHVMHMDBHC-VRMLFSPKSA-N 0 0 393.512 3.978 50 30 GHEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(O)c1 ZINC000238997248 570427777 /nfs/dbraw/zinc/42/77/77/570427777.db2.gz ACKDJCSJMWXJBQ-UHFFFAOYSA-N 0 0 381.244 3.834 50 30 GHEARN C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1 ZINC000026964681 570430516 /nfs/dbraw/zinc/43/05/16/570430516.db2.gz BFMDDLPPSKVHHL-OEAKJJBVSA-N 0 0 375.501 3.832 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 ZINC000013104526 570480171 /nfs/dbraw/zinc/48/01/71/570480171.db2.gz LKXSXPSGZABJDJ-RTGRKSDTSA-N 0 0 377.440 3.786 50 30 GHEARN N#C[C@@H](Cc1ccccc1)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1 ZINC000006589765 570487459 /nfs/dbraw/zinc/48/74/59/570487459.db2.gz YTDIQVHBRARWGR-OAHLLOKOSA-N 0 0 391.378 3.788 50 30 GHEARN O=C1c2ccccc2C(=O)N1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002049934 570535856 /nfs/dbraw/zinc/53/58/56/570535856.db2.gz KAVPWCXTMRGNBH-UHFFFAOYSA-N 0 0 379.187 3.852 50 30 GHEARN Cc1cccc(S(=O)(=O)N(CCC#N)c2ccccc2)c1Br ZINC000152461942 570657724 /nfs/dbraw/zinc/65/77/24/570657724.db2.gz NKCRMSWZIHOXKR-UHFFFAOYSA-N 0 0 379.279 3.867 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3cccc(O)c3)C12 ZINC000012408556 570663145 /nfs/dbraw/zinc/66/31/45/570663145.db2.gz BETPWRJQEJECOB-GTNSWQLSSA-N 0 0 380.429 3.816 50 30 GHEARN CCCCOc1ccc(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000012410706 570665600 /nfs/dbraw/zinc/66/56/00/570665600.db2.gz SZDVIWXMRJOPNM-GYHWCHFESA-N 0 0 393.487 3.623 50 30 GHEARN Cc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)o1 ZINC000013682382 570668187 /nfs/dbraw/zinc/66/81/87/570668187.db2.gz ZNAGURLRIQLVHW-ODLFYWEKSA-N 0 0 382.393 3.972 50 30 GHEARN CC(C)c1nc(OCC(=O)NCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000013731593 570673173 /nfs/dbraw/zinc/67/31/73/570673173.db2.gz VKFIFKWJJUUZNC-UHFFFAOYSA-N 0 0 393.487 3.623 50 30 GHEARN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c(C)c1 ZINC000008209430 570679263 /nfs/dbraw/zinc/67/92/63/570679263.db2.gz QRJFVUMASPPICF-UHFFFAOYSA-N 0 0 399.516 3.807 50 30 GHEARN C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 ZINC000006904808 570697514 /nfs/dbraw/zinc/69/75/14/570697514.db2.gz UJRYSJJKNCCBCJ-UHFFFAOYSA-N 0 0 399.925 3.756 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccc(F)c1 ZINC000004736316 570729649 /nfs/dbraw/zinc/72/96/49/570729649.db2.gz VNMSOSPBYFGLPH-UHFFFAOYSA-N 0 0 393.447 3.799 50 30 GHEARN Cc1c(/N=C/c2ccc(OC3CSC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000001086339 570751556 /nfs/dbraw/zinc/75/15/56/570751556.db2.gz RKKITANPVCJCPU-WSDLNYQXSA-N 0 0 379.485 3.729 50 30 GHEARN C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000257357659 570785861 /nfs/dbraw/zinc/78/58/61/570785861.db2.gz PFQNFOUXMWTIHZ-XVMGYKCHSA-N 0 0 395.337 3.966 50 30 GHEARN CC(C)[C@@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccc(Cl)cc1 ZINC000032795310 570815528 /nfs/dbraw/zinc/81/55/28/570815528.db2.gz KNGFESKFOHDEBC-HXUWFJFHSA-N 0 0 397.910 3.836 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1cccc(C)c1 ZINC000101450470 570823639 /nfs/dbraw/zinc/82/36/39/570823639.db2.gz MPCQKJLHQKSTIU-QCLNCQLRSA-N 0 0 397.500 3.984 50 30 GHEARN COc1cccc(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000004687588 570834093 /nfs/dbraw/zinc/83/40/93/570834093.db2.gz WHFSSFSRKRDTSO-UFFVCSGVSA-N 0 0 383.326 3.859 50 30 GHEARN CC(C)(C)OC(=O)N1CC(C#N)(OC(=O)c2ccc(-c3ccccc3F)o2)C1 ZINC000170609381 570865428 /nfs/dbraw/zinc/86/54/28/570865428.db2.gz KNLKPBDEJFKDHV-UHFFFAOYSA-N 0 0 386.379 3.756 50 30 GHEARN O=[N+]([O-])c1cccc(S(=O)(=O)N=C(Nc2ccccc2)c2ccccc2)c1 ZINC000015777258 570904084 /nfs/dbraw/zinc/90/40/84/570904084.db2.gz ZKUMJBNXWOOURZ-UHFFFAOYSA-N 0 0 381.413 3.842 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1nccn2nc(-c3ccccc3)cc12 ZINC000017191841 570929660 /nfs/dbraw/zinc/92/96/60/570929660.db2.gz IQJCPTYMWMVLGD-UHFFFAOYSA-N 0 0 385.452 3.999 50 30 GHEARN CCOC(=O)c1sc(N=NCc2ccc(OC(C)C)c(OC)c2)nc1C ZINC000252515012 570983278 /nfs/dbraw/zinc/98/32/78/570983278.db2.gz FTJJBNGOVBMRLH-UHFFFAOYSA-N 0 0 377.466 3.870 50 30 GHEARN C=CCN1CC2(CCC1=O)CCN(C(=O)OCc1ccccc1Cl)CC2 ZINC000091459357 570983723 /nfs/dbraw/zinc/98/37/23/570983723.db2.gz DZSKLQHHWBZEJO-UHFFFAOYSA-N 0 0 376.884 3.867 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCc1nc2c(s1)CCCC2 ZINC000084008270 570990364 /nfs/dbraw/zinc/99/03/64/570990364.db2.gz OTLLKJLGJQUZMH-UHFFFAOYSA-N 0 0 380.473 3.558 50 30 GHEARN C=CCOc1ccccc1-c1c(-c2ccccc2)ncn1CCS(C)(=O)=O ZINC000065387838 571000252 /nfs/dbraw/zinc/00/02/52/571000252.db2.gz SSYDFALXHKRZAM-UHFFFAOYSA-N 0 0 382.485 3.827 50 30 GHEARN COc1ccc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)cc1 ZINC000045940050 571001372 /nfs/dbraw/zinc/00/13/72/571001372.db2.gz ISGNXCGWGJWCGB-UHFFFAOYSA-N 0 0 392.434 3.745 50 30 GHEARN C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)C1 ZINC000012755618 571006978 /nfs/dbraw/zinc/00/69/78/571006978.db2.gz UQSTWRLVZWIXRW-HUUCEWRRSA-N 0 0 384.505 3.510 50 30 GHEARN Cc1nn(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c(=O)c(C#N)c1C ZINC000012773482 571026945 /nfs/dbraw/zinc/02/69/45/571026945.db2.gz VAIVGPRVSJHTJV-UHFFFAOYSA-N 0 0 390.390 3.922 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1c(Cl)cccc1Cl ZINC000007778705 571036523 /nfs/dbraw/zinc/03/65/23/571036523.db2.gz USRHCCBANCLOBM-INIZCTEOSA-N 0 0 389.304 3.683 50 30 GHEARN C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000004911875 571042697 /nfs/dbraw/zinc/04/26/97/571042697.db2.gz UWKSOACRIMXRFX-ZDUSSCGKSA-N 0 0 399.443 3.604 50 30 GHEARN C#CCOc1c(Br)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC ZINC000004853633 571042716 /nfs/dbraw/zinc/04/27/16/571042716.db2.gz COJMSFOLNLTJSO-UHFFFAOYSA-N 0 0 391.221 3.990 50 30 GHEARN O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCc1csc(C2CC2)n1 ZINC000078992913 841328919 /nfs/dbraw/zinc/32/89/19/841328919.db2.gz JFDPNPQHNXASKF-UHFFFAOYSA-N 0 0 379.407 3.890 50 30 GHEARN CO/N=C/C1=C(c2ccc(F)cc2)/C(=C\N(C)C)C(=O)N1c1ccc(OC)cc1 ZINC000029763770 862064638 /nfs/dbraw/zinc/06/46/38/862064638.db2.gz WNZSPKBWYULHAG-NHEPCLRSSA-N 0 0 395.434 3.670 50 30 GHEARN C[C@H](CN1CCc2ccccc2C1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000821294854 862312286 /nfs/dbraw/zinc/31/22/86/862312286.db2.gz XLXIGXMAPUYCNN-GOSISDBHSA-N 0 0 388.511 3.756 50 30 GHEARN Cc1cc(C=Nn2cnc3c(cnn3-c3ccccc3)c2=O)c(C)n1CC(C)C ZINC000254483139 852285705 /nfs/dbraw/zinc/28/57/05/852285705.db2.gz UJNGXJSTFNYIQW-UHFFFAOYSA-N 0 0 388.475 3.539 50 30 GHEARN CCOc1ccc(S(=O)(=O)NN=Cc2ccc(-c3ccc(F)cc3)o2)cc1 ZINC000254533854 852768731 /nfs/dbraw/zinc/76/87/31/852768731.db2.gz VDCSVJZFBACFJJ-UHFFFAOYSA-N 0 0 388.420 3.797 50 30 GHEARN CC(C)c1ccc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000002328299 855239461 /nfs/dbraw/zinc/23/94/61/855239461.db2.gz BXTSGFVFSCKPHM-MRXNPFEDSA-N 0 0 384.439 3.641 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccccc2)cc1OC ZINC000002341717 855253119 /nfs/dbraw/zinc/25/31/19/855253119.db2.gz XLWDNLAYNZMBRQ-PYUKZKILSA-N 0 0 383.473 3.558 50 30 GHEARN COc1ccc(/C=N/n2c(C)nc3c4cc(Cl)ccc4[nH]c3c2=O)cc1OC ZINC000002349293 855297428 /nfs/dbraw/zinc/29/74/28/855297428.db2.gz FGADILCUWKTYSI-LSHDLFTRSA-N 0 0 396.834 3.739 50 30 GHEARN C=CCOc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccccc2)cc1OC ZINC000008692111 856320574 /nfs/dbraw/zinc/32/05/74/856320574.db2.gz WZPLTXUUYBEMBD-FQEVSTJZSA-N 0 0 394.496 3.936 50 30 aggregator GHEARN C=CCN1c2ccc(NC(=O)COc3ccc(C)cc3)cc2OCC(C)(C)C1=O ZINC000008958810 856674626 /nfs/dbraw/zinc/67/46/26/856674626.db2.gz ODEBDTMJTXGFCP-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN CCN(CCCNC(=O)c1c(C)oc(-n2cccc2)c1C#N)c1ccccc1 ZINC000009920184 857374267 /nfs/dbraw/zinc/37/42/67/857374267.db2.gz LSSAXISKXJLVBM-UHFFFAOYSA-N 0 0 376.460 3.897 50 30 GHEARN C=CCn1c(SCCNC(C)=O)nc2cc(-c3ccccc3)sc2c1=O ZINC000007978428 862958920 /nfs/dbraw/zinc/95/89/20/862958920.db2.gz IXDGNSCZVUORMF-UHFFFAOYSA-N 0 0 385.514 3.539 50 30 GHEARN N#Cc1ccccc1OCc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC2=O)o1 ZINC000095451321 860587531 /nfs/dbraw/zinc/58/75/31/860587531.db2.gz AGTCNPMPCJMOJO-ZWKOTPCHSA-N 0 0 378.428 3.704 50 30 GHEARN C[C@@H]1CCN(C(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)C[C@H](C)O1 ZINC000596693659 864441456 /nfs/dbraw/zinc/44/14/56/864441456.db2.gz ALRLPBYUGJJBND-CVEARBPZSA-N 0 0 392.459 3.842 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1 ZINC000252641289 866935218 /nfs/dbraw/zinc/93/52/18/866935218.db2.gz ZBBCKETUHHUOEP-QGZVFWFLSA-N 0 0 383.473 3.675 50 30 GHEARN O=C(/C=C\c1ccccc1)Nc1nnc(N=Cc2cccc([N+](=O)[O-])c2)s1 ZINC000252628280 882443005 /nfs/dbraw/zinc/44/30/05/882443005.db2.gz SMOWWLIPFOABSW-KFJKNZLGSA-N 0 0 379.401 3.849 50 30 GHEARN N#C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1 ZINC000585123612 897653407 /nfs/dbraw/zinc/65/34/07/897653407.db2.gz KYLMIIJTJLVDNS-LMMKCTJWSA-N 0 0 390.439 3.689 50 30 GHEARN CSc1c2c(N)c(C(=O)c3ccc(F)c(F)c3)sc2nc(N)c1C#N ZINC000020458733 900164627 /nfs/dbraw/zinc/16/46/27/900164627.db2.gz YCKONSHAMVBBAI-UHFFFAOYSA-N 0 0 376.413 3.563 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000027794084 900347661 /nfs/dbraw/zinc/34/76/61/900347661.db2.gz HDUKAYIXZGZSGU-QGZVFWFLSA-N 0 0 380.473 3.760 50 30 GHEARN C#CCCC1(CCC(=O)N2C[C@@H](CC(=O)N(C)C)c3cc(Cl)ccc32)N=N1 ZINC000952879623 904637388 /nfs/dbraw/zinc/63/73/88/904637388.db2.gz FUVAKNCXWZAOMD-CQSZACIVSA-N 0 0 386.883 3.604 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccsc2)C[C@@H]2CCCO2)c1 ZINC000952971175 904650171 /nfs/dbraw/zinc/65/01/71/904650171.db2.gz ITKVFFZIOAZJBF-FQEVSTJZSA-N 0 0 383.513 3.692 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c1C ZINC000008078851 921168636 /nfs/dbraw/zinc/16/86/36/921168636.db2.gz ZEORBIMAHXXJFG-CMDGGOBGSA-N 0 0 387.432 3.730 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)ccc1OC(C)C ZINC000097992462 916049963 /nfs/dbraw/zinc/04/99/63/916049963.db2.gz FXBPNSLDGIVGLF-SDQBBNPISA-N 0 0 397.471 3.846 50 30 GHEARN CC(=NOCC(=O)N[C@@H]1CCc2c1cccc2Cl)c1ccc2c(c1)OCO2 ZINC000254291972 916460236 /nfs/dbraw/zinc/46/02/36/916460236.db2.gz PLZRHGQOTFMHDZ-QGZVFWFLSA-N 0 0 386.835 3.613 50 30 GHEARN CCn1c2ccccc2c2cc(C=NNc3ccc(S(N)(=O)=O)cc3)ccc21 ZINC000254309705 916510258 /nfs/dbraw/zinc/51/02/58/916510258.db2.gz YRLCHGKHKDXQCU-UHFFFAOYSA-N 0 0 392.484 3.908 50 30 GHEARN COc1cc(CN=Nc2ccccn2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C ZINC000254614540 916853950 /nfs/dbraw/zinc/85/39/50/916853950.db2.gz LQPIFUSNJRHUEL-IRXDYDNUSA-N 0 0 396.491 3.705 50 30 GHEARN COc1ccccc1NC(=O)C(=NOCc1cccc2ccccc21)C(C)=O ZINC000254816141 917043952 /nfs/dbraw/zinc/04/39/52/917043952.db2.gz CCGPTPIEBBJCSP-UHFFFAOYSA-N 0 0 376.412 3.949 50 30 GHEARN COC[C@H](C)N1C(=Nc2cccnc2)SC[C@]1(O)c1cc2ccccc2o1 ZINC000254867556 917135117 /nfs/dbraw/zinc/13/51/17/917135117.db2.gz JTJDHJFWWKNJPL-XOBRGWDASA-N 0 0 383.473 3.744 50 30 GHEARN C=CCOc1ccc(CN(C)[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1 ZINC000007266526 203757508 /nfs/dbraw/zinc/75/75/08/203757508.db2.gz NWMJXKMQBRQNBX-INIZCTEOSA-N 0 0 384.476 3.686 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 ZINC000000861514 203860611 /nfs/dbraw/zinc/86/06/11/203860611.db2.gz VFRXBCYJTPBJHI-HTAPYJJXSA-N 0 0 389.451 3.927 50 30 GHEARN N#Cc1cn(CC(=O)NCCc2ccccc2)c2ccc(Br)cc12 ZINC000002861704 203969430 /nfs/dbraw/zinc/96/94/30/203969430.db2.gz HHSGXRBRUWGAQM-UHFFFAOYSA-N 0 0 382.261 3.634 50 30 GHEARN CCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000004326176 204039291 /nfs/dbraw/zinc/03/92/91/204039291.db2.gz UODHFNHKERORJI-ZMOGYAJESA-N 0 0 390.447 3.562 50 30 GHEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000004899181 204089010 /nfs/dbraw/zinc/08/90/10/204089010.db2.gz UPZUALYCABJPEP-QQZPLFJDSA-N 0 0 387.892 3.903 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)c1 ZINC000004916327 204090631 /nfs/dbraw/zinc/09/06/31/204090631.db2.gz IIKMVOUGCBXNCD-KSSFIOAISA-N 0 0 395.430 3.847 50 30 GHEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000004914976 204091286 /nfs/dbraw/zinc/09/12/86/204091286.db2.gz LXBUADYSFQVKQU-FUHWJXTLSA-N 0 0 393.414 3.617 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(OC)cc2)N(c2ccc(OC)cc2)C1=O ZINC000004682452 204063686 /nfs/dbraw/zinc/06/36/86/204063686.db2.gz GRALYGRSGRPFPG-MSYUKONTSA-N 0 0 398.440 3.528 50 30 GHEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(Cl)cc3)NC2=O)cc1 ZINC000005214278 204118865 /nfs/dbraw/zinc/11/88/65/204118865.db2.gz VGWHTYFBNXGJDS-RHLNUJDMSA-N 0 0 387.892 3.903 50 30 GHEARN CO/N=C/[C@@H]1c2ccccc2C(=O)N(OCc2ccc(Cl)cc2Cl)C1=O ZINC000005209479 204118905 /nfs/dbraw/zinc/11/89/05/204118905.db2.gz AVJOCMXQYKZJHM-MNPVBQOISA-N 0 0 393.226 3.823 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(F)cc4)nc3c2[C@H]1c1ccco1 ZINC000005345920 204127095 /nfs/dbraw/zinc/12/70/95/204127095.db2.gz ZSMJEMAGLQHBSL-KRWDZBQOSA-N 0 0 390.374 3.911 50 30 GHEARN COc1ccc(-n2nc3ccc(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1 ZINC000005015844 204103590 /nfs/dbraw/zinc/10/35/90/204103590.db2.gz FVUYCDYUYZXTRJ-UHFFFAOYSA-N 0 0 387.374 3.692 50 30 GHEARN CCCCCC12CCC(O)(CC1)C/C2=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000005047876 204106831 /nfs/dbraw/zinc/10/68/31/204106831.db2.gz MQJYRSAPFUDFFI-UZYVYHOESA-N 0 0 378.538 3.905 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000005800089 204151422 /nfs/dbraw/zinc/15/14/22/204151422.db2.gz PEYKEZBOECAUAZ-HXUWFJFHSA-N 0 0 386.407 3.873 50 30 GHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000005799214 204151978 /nfs/dbraw/zinc/15/19/78/204151978.db2.gz IFPFTCBABLLVRJ-YWZLYKJASA-N 0 0 379.456 3.769 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 ZINC000005861004 204154248 /nfs/dbraw/zinc/15/42/48/204154248.db2.gz MNRPAROZFRIPHU-HNNXBMFYSA-N 0 0 385.464 3.974 50 30 GHEARN COc1ccc(OC)c([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)c1 ZINC000006050374 204162615 /nfs/dbraw/zinc/16/26/15/204162615.db2.gz AHJKJDUJLQFCFW-SFHVURJKSA-N 0 0 386.835 3.868 50 30 GHEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccs1 ZINC000006169085 204168579 /nfs/dbraw/zinc/16/85/79/204168579.db2.gz RZTFINHJOOXYIE-UHFFFAOYSA-N 0 0 375.504 3.690 50 30 GHEARN N#Cc1cccc(Cn2c3ccc(F)cc3c3nc4n(c(=O)c32)CCS4)c1 ZINC000005451024 204132783 /nfs/dbraw/zinc/13/27/83/204132783.db2.gz LJADTZXWMQRAFP-UHFFFAOYSA-N 0 0 376.416 3.516 50 30 GHEARN C=CCNC(=S)N/N=C/c1ccc(OC)c(COc2cccc(C)c2C)c1 ZINC000005498905 204135640 /nfs/dbraw/zinc/13/56/40/204135640.db2.gz OLBARJBMAUFFAS-YDZHTSKRSA-N 0 0 383.517 3.875 50 30 GHEARN CS(=O)(=O)Oc1ccc([C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000005527632 204137435 /nfs/dbraw/zinc/13/74/35/204137435.db2.gz WHDFOXDIHMWJOD-LBPRGKRZSA-N 0 0 390.770 3.748 50 30 GHEARN O=C(NC1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O)c1cccs1 ZINC000005523973 204137608 /nfs/dbraw/zinc/13/76/08/204137608.db2.gz FJVOIXCWWHPEOY-UHFFFAOYSA-N 0 0 380.469 3.645 50 30 GHEARN COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000005563854 204140524 /nfs/dbraw/zinc/14/05/24/204140524.db2.gz HBQDZXIOFDGMKM-NRFANRHFSA-N 0 0 389.455 3.697 50 30 GHEARN COc1cc(/C=C2\Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc(OC)c1OC ZINC000005577497 204141055 /nfs/dbraw/zinc/14/10/55/204141055.db2.gz FUADPHSJEPRMBR-NVNXTCNLSA-N 0 0 394.379 3.743 50 30 GHEARN N#Cc1ccsc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 ZINC000006531949 204182415 /nfs/dbraw/zinc/18/24/15/204182415.db2.gz GPKUENZIKVNOBE-UHFFFAOYSA-N 0 0 395.513 3.868 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COCc1cc(-c3cccs3)on1)CCC2 ZINC000006876544 204219038 /nfs/dbraw/zinc/21/90/38/204219038.db2.gz JEQRFDLHRAQWAP-UHFFFAOYSA-N 0 0 385.470 3.980 50 30 GHEARN CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000006596550 204186617 /nfs/dbraw/zinc/18/66/17/204186617.db2.gz FFNJZZGPBUHMTG-REYLQNMUSA-N 0 0 382.445 3.839 50 30 GHEARN COc1cccc(-c2nc(CC(=O)Nc3cccc(C#N)c3)cs2)c1OC ZINC000007990357 204257814 /nfs/dbraw/zinc/25/78/14/204257814.db2.gz QGMWMLZABWIFLQ-UHFFFAOYSA-N 0 0 379.441 3.880 50 30 GHEARN N#Cc1ccccc1CSc1nc2c3ccccc3sc2c(=O)n1CCO ZINC000006918691 204223585 /nfs/dbraw/zinc/22/35/85/204223585.db2.gz BNNOPXCICFKCSO-UHFFFAOYSA-N 0 0 393.493 3.767 50 30 GHEARN Cc1nc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)c(C#N)c(C)c1C ZINC000006980719 204227430 /nfs/dbraw/zinc/22/74/30/204227430.db2.gz HBMBLVLWBSCHBZ-LJQANCHMSA-N 0 0 381.501 3.571 50 30 GHEARN N#Cc1ccc(COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000007354625 204239388 /nfs/dbraw/zinc/23/93/88/204239388.db2.gz OKHGSGNHJDZGRE-PJVWNMJMSA-N 0 0 392.499 3.809 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCC(F)(F)F ZINC000007656957 204245380 /nfs/dbraw/zinc/24/53/80/204245380.db2.gz PWKVRQSJCYYFJA-UHFFFAOYSA-N 0 0 394.374 3.545 50 30 GHEARN O=c1[nH]c2ccccc2[nH]c1=NN=Cc1c(O)ccc2cc([N+](=O)[O-])ccc21 ZINC000008721672 204285643 /nfs/dbraw/zinc/28/56/43/204285643.db2.gz LNAJSQYRZSRGJL-KEBDBYFISA-N 0 0 375.344 3.548 50 30 GHEARN O=C1CSC(=S)N1/N=C/c1ccc(COc2ccc(F)c(Cl)c2)o1 ZINC000008782675 204290329 /nfs/dbraw/zinc/29/03/29/204290329.db2.gz XRRZBVMHYLMXQX-NGYBGAFCSA-N 0 0 384.841 3.845 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000008997700 204297472 /nfs/dbraw/zinc/29/74/72/204297472.db2.gz LCNRFKSFQDCEPD-SFHVURJKSA-N 0 0 376.437 3.922 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)c1C#N ZINC000010711574 204338183 /nfs/dbraw/zinc/33/81/83/204338183.db2.gz QCZVXGRHONVJLZ-LBPRGKRZSA-N 0 0 381.457 3.737 50 30 GHEARN NC(=O)[C@@]1(c2nc(-c3ccc(Br)cc3)cs2)OC12CCCCC2 ZINC000012250613 204388019 /nfs/dbraw/zinc/38/80/19/204388019.db2.gz QQUODICXJJQMFA-KRWDZBQOSA-N 0 0 393.306 3.986 50 30 GHEARN Cc1nn(-c2ccc(C)c(C)c2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12 ZINC000020403690 204714126 /nfs/dbraw/zinc/71/41/26/204714126.db2.gz VJDDUFADNSOPAU-UHFFFAOYSA-N 0 0 385.427 3.878 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCCCNc1nc(-c2ccncc2)nc2ccccc21 ZINC000023055012 204795462 /nfs/dbraw/zinc/79/54/62/204795462.db2.gz NDTLJWBSBGRVCA-UHFFFAOYSA-N 0 0 398.474 3.694 50 30 GHEARN Cc1ccc(N2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)CC2=O)c(F)c1 ZINC000048340600 205120026 /nfs/dbraw/zinc/12/00/26/205120026.db2.gz VJTOEAMTKXEQRH-LBPRGKRZSA-N 0 0 383.448 3.548 50 30 GHEARN COc1ccccc1-c1nc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)no1 ZINC000065149521 205212574 /nfs/dbraw/zinc/21/25/74/205212574.db2.gz UOSFUXOLXHYITL-QGZVFWFLSA-N 0 0 388.427 3.637 50 30 GHEARN N#Cc1cccc(N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)n1 ZINC000067822104 205263200 /nfs/dbraw/zinc/26/32/00/205263200.db2.gz AJNQYZFFBQHGQS-UHFFFAOYSA-N 0 0 375.394 3.794 50 30 GHEARN CCOC(=O)CC[C@@H]1CCCCN1C(=O)CCCCOc1cccc(C#N)c1 ZINC000095437640 205458462 /nfs/dbraw/zinc/45/84/62/205458462.db2.gz YYZWNIQDKRWTSN-IBGZPJMESA-N 0 0 386.492 3.832 50 30 GHEARN CC(C)[C@H](NC(=O)COc1ccc(C#N)cc1)c1ccc2c(c1)OCCCO2 ZINC000006790016 205783349 /nfs/dbraw/zinc/78/33/49/205783349.db2.gz HVENVPXVUFNKRR-QFIPXVFZSA-N 0 0 380.444 3.612 50 30 GHEARN CC(=O)c1sc(NC(=O)COc2ccc(C#N)cc2)nc1-c1ccccc1 ZINC000006235389 205775473 /nfs/dbraw/zinc/77/54/73/205775473.db2.gz GOYCTNYNMPNLJM-UHFFFAOYSA-N 0 0 377.425 3.902 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1c(OC)cccc1OC ZINC000100910420 205806647 /nfs/dbraw/zinc/80/66/47/205806647.db2.gz KEACBWGVBIEBRC-VZCXRCSSSA-N 0 0 386.860 3.748 50 30 GHEARN CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1-c1ccco1 ZINC000007982138 205792852 /nfs/dbraw/zinc/79/28/52/205792852.db2.gz LRCXXTFCSZMKBY-UHFFFAOYSA-N 0 0 393.428 3.907 50 30 GHEARN COc1cc(CNc2ccc(Cl)c(C#N)c2)ccc1OCC(=O)N1CCCC1 ZINC000170607168 205853875 /nfs/dbraw/zinc/85/38/75/205853875.db2.gz GSQKGDTVBFIJRS-UHFFFAOYSA-N 0 0 399.878 3.834 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1ccccc1C#N ZINC000227155275 206100203 /nfs/dbraw/zinc/10/02/03/206100203.db2.gz CGAHBCQBEHIWAI-UHFFFAOYSA-N 0 0 383.816 3.712 50 30 GHEARN N#Cc1ccccc1N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1=O ZINC000091907467 136177204 /nfs/dbraw/zinc/17/72/04/136177204.db2.gz VTOJBWLXRMBNPH-UHFFFAOYSA-N 0 0 377.341 3.565 50 30 GHEARN N#Cc1ccnc(N2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 ZINC000095527762 136181653 /nfs/dbraw/zinc/18/16/53/136181653.db2.gz NBAHHCJYHSUQHC-UHFFFAOYSA-N 0 0 399.454 3.996 50 30 GHEARN N#Cc1cccnc1N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2 ZINC000096152367 136184598 /nfs/dbraw/zinc/18/45/98/136184598.db2.gz XZLFZKOSFNTSGZ-NRFANRHFSA-N 0 0 386.499 3.718 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2ccc(OCC=C)c(Br)c2)C1=O ZINC000033347464 518265015 /nfs/dbraw/zinc/26/50/15/518265015.db2.gz ADWZVRFNIXHZPU-UVTDQMKNSA-N 0 0 378.247 3.683 50 30 GHEARN C#CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cccc(C)c21 ZINC000032095250 518265514 /nfs/dbraw/zinc/26/55/14/518265514.db2.gz GNEDMGJAZGKWHT-DEOSSOPVSA-N 0 0 396.450 3.747 50 30 GHEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)c1ccccc1Cl ZINC000100875128 518341947 /nfs/dbraw/zinc/34/19/47/518341947.db2.gz MTKBEPOQELZKJJ-VZCXRCSSSA-N 0 0 384.844 3.517 50 30 GHEARN C=CCN1C(=O)N[C@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991304 518841297 /nfs/dbraw/zinc/84/12/97/518841297.db2.gz LNHQKRRALIRLCU-OAQYLSRUSA-N 0 0 397.519 3.550 50 30 GHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000100514259 518972422 /nfs/dbraw/zinc/97/24/22/518972422.db2.gz OUAOTNJQFNULNJ-OAQYLSRUSA-N 0 0 397.471 3.791 50 30 GHEARN C=CCOc1ccc(/C=C(\C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1 ZINC000033528049 519010913 /nfs/dbraw/zinc/01/09/13/519010913.db2.gz ZGQNAIKWFWHXBP-MNDPQUGUSA-N 0 0 389.455 3.527 50 30 GHEARN C=CCOc1ccc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1 ZINC000005827924 519011182 /nfs/dbraw/zinc/01/11/82/519011182.db2.gz ZGQNAIKWFWHXBP-KNTRCKAVSA-N 0 0 389.455 3.527 50 30 GHEARN C=CCSc1nnc(NC(=O)CCCOc2ccc(C(C)=O)cc2)s1 ZINC000006608591 519086167 /nfs/dbraw/zinc/08/61/67/519086167.db2.gz XJPKPSIXWAQHNO-UHFFFAOYSA-N 0 0 377.491 3.817 50 30 GHEARN C=CCn1c(-c2cccc(O)c2)cs/c1=N\N=C1\CC(=O)c2ccccc21 ZINC000016948806 519149848 /nfs/dbraw/zinc/14/98/48/519149848.db2.gz QGDHNDAEAHMBGW-ZFMSCQQDSA-N 0 0 375.453 4.000 50 30 GHEARN C=CCn1c2ccc(NS(=O)(=O)c3cc(C)cc(C)c3C)cc2sc1=O ZINC000046017735 519262946 /nfs/dbraw/zinc/26/29/46/519262946.db2.gz RTKQRGTUJGJIGZ-UHFFFAOYSA-N 0 0 388.514 3.975 50 30 GHEARN CC(=O)O/N=C1\c2ccccc2N\C1=C1\C(=O)Nc2cc(Br)ccc21 ZINC000013559451 519754179 /nfs/dbraw/zinc/75/41/79/519754179.db2.gz MENDIXKFTXYTHJ-TWNGPSNKSA-N 0 0 398.216 3.505 50 30 in-vitro GHEARN CCN(C(=O)CON=C1CCC2(CC1)OCCO2)c1cccc2ccccc21 ZINC000054231080 519917133 /nfs/dbraw/zinc/91/71/33/519917133.db2.gz HWIFHYAVCNGCRM-UHFFFAOYSA-N 0 0 382.460 3.882 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(OC)c1 ZINC000098050609 520059459 /nfs/dbraw/zinc/05/94/59/520059459.db2.gz YTRRORZDBYNXAN-GOSISDBHSA-N 0 0 376.453 3.542 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1O ZINC000019314505 520493545 /nfs/dbraw/zinc/49/35/45/520493545.db2.gz BLTKZLWJKPJXDC-GOSISDBHSA-N 0 0 385.460 3.568 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccccn2)C1=O ZINC000036257809 520534805 /nfs/dbraw/zinc/53/48/05/520534805.db2.gz CGFXMMCOJYMAPT-FOWTUZBSSA-N 0 0 382.441 3.634 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000020027242 520805513 /nfs/dbraw/zinc/80/55/13/520805513.db2.gz XETMVYYHGYGKML-OAQYLSRUSA-N 0 0 377.419 3.827 50 30 GHEARN CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N\c3cccc(OC)c3)SC2)c1C ZINC000007849847 521384872 /nfs/dbraw/zinc/38/48/72/521384872.db2.gz TXCCQDAYYDMAIY-UHFFFAOYSA-N 0 0 386.477 3.545 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2\CCOc3c(C)cccc3C2=O)cc1OC ZINC000024864036 521738477 /nfs/dbraw/zinc/73/84/77/521738477.db2.gz PJHYNGITZFEMSU-SFQUDFHCSA-N 0 0 395.455 3.567 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100821602 521783343 /nfs/dbraw/zinc/78/33/43/521783343.db2.gz PXMHJZZKNSWIAP-HNNXBMFYSA-N 0 0 397.500 3.788 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1O ZINC000013141325 521940019 /nfs/dbraw/zinc/94/00/19/521940019.db2.gz OXYFKZPOOHHJAD-DUXPYHPUSA-N 0 0 377.190 3.788 50 30 GHEARN COc1cc(C(=O)O/N=C/c2ccccc2OC(F)(F)F)cc(OC)c1OC ZINC000001039491 522168660 /nfs/dbraw/zinc/16/86/60/522168660.db2.gz JHONBVHFQGSPBN-LSHDLFTRSA-N 0 0 399.321 3.802 50 30 GHEARN COc1cc(NC(=O)C2(C#N)CCCC2)c(OC)cc1NC(=O)c1ccccc1 ZINC000020962272 522647791 /nfs/dbraw/zinc/64/77/91/522647791.db2.gz MLAXGNHQVMGBKZ-UHFFFAOYSA-N 0 0 393.443 3.979 50 30 GHEARN COc1cc(SC)ccc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 ZINC000014141298 522896835 /nfs/dbraw/zinc/89/68/35/522896835.db2.gz GVXLQAVJESYHDH-IBGZPJMESA-N 0 0 399.491 3.579 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000102926714 523274972 /nfs/dbraw/zinc/27/49/72/523274972.db2.gz ZDIKWQNLWSQUEK-SELCWUDQSA-N 0 0 385.847 3.798 50 30 GHEARN COc1ccc(/C=C2\Oc3cc(OC(=O)C(C)C)ccc3C2=O)c(OC)c1OC ZINC000012662967 523422857 /nfs/dbraw/zinc/42/28/57/523422857.db2.gz QOVHWKXFPBWJPN-ZDLGFXPLSA-N 0 0 398.411 3.890 50 30 biogenic GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000018009599 523562354 /nfs/dbraw/zinc/56/23/54/523562354.db2.gz XLXLAPPQIURPMD-QAPCUYQASA-N 0 0 399.468 3.514 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000017162535 523791340 /nfs/dbraw/zinc/79/13/40/523791340.db2.gz JGPHJLQMLZVJRF-SFHVURJKSA-N 0 0 385.847 3.873 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1cc(C(F)(F)F)ccc1=O ZINC000032666450 524034347 /nfs/dbraw/zinc/03/43/47/524034347.db2.gz RKZMWYJVJORSBW-YVLHZVERSA-N 0 0 376.378 3.748 50 30 GHEARN COc1ccccc1C=NN1C(=S)N=NC1c1cc(-c2ccccc2)n[nH]1 ZINC000006786065 524326712 /nfs/dbraw/zinc/32/67/12/524326712.db2.gz SLRCGHLNCHWMIC-UDWIEESQSA-N 0 0 376.445 3.515 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)CSc1nc2ccccc2n1C ZINC000006567094 524529932 /nfs/dbraw/zinc/52/99/32/524529932.db2.gz NTQVSBIMMHQNMS-UHFFFAOYSA-N 0 0 380.473 3.621 50 30 GHEARN Cc1ccccc1C[C@@H]1S/C(=N/N=C/c2ccc(OC(C)C)cc2)NC1=O ZINC000004725302 525194464 /nfs/dbraw/zinc/19/44/64/525194464.db2.gz VSDOWEZTCKXUKJ-MEGCXXLRSA-N 0 0 381.501 3.946 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2cccnc2)/C1=C\c1ccccc1 ZINC000009423719 534852873 /nfs/dbraw/zinc/85/28/73/534852873.db2.gz WAZXALWZOJDAQC-UYRXBGFRSA-N 0 0 376.437 3.510 50 30 GHEARN Cc1c2cccc(Cl)c2oc1C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000011125589 525972385 /nfs/dbraw/zinc/97/23/85/525972385.db2.gz IWUODVVWMZTZKB-BLVKFPJESA-N 0 0 376.840 3.994 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000017146900 526268602 /nfs/dbraw/zinc/26/86/02/526268602.db2.gz JBEZLEYZBGDNBQ-BEFAXECRSA-N 0 0 381.403 3.583 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(O)c1 ZINC000006691048 526269326 /nfs/dbraw/zinc/26/93/26/526269326.db2.gz XNAWDLJFBUNPLR-IBGZPJMESA-N 0 0 375.380 3.764 50 30 GHEARN CC1N=NC(=S)N1N=Cc1ccc(COc2ccc(Br)cc2)o1 ZINC000036611091 526376887 /nfs/dbraw/zinc/37/68/87/526376887.db2.gz XEOVIQVIECOLEO-CAOOACKPSA-N 0 0 393.266 3.692 50 30 GHEARN Cc1csc(SCc2ccc(C(=O)N[C@@]3(C#N)CCSC3)cc2)n1 ZINC000071957003 526398636 /nfs/dbraw/zinc/39/86/36/526398636.db2.gz GUVDWGXLORBZST-QGZVFWFLSA-N 0 0 375.544 3.873 50 30 GHEARN O=C(Sc1ccc(Cl)cc1)C1=C(c2ccccc2)S(=O)(=O)CCO1 ZINC000040287795 526449074 /nfs/dbraw/zinc/44/90/74/526449074.db2.gz KTLWNYLQFIPSIA-UHFFFAOYSA-N 0 0 380.874 3.773 50 30 GHEARN N#CCCn1c2ccccc2nc1SCC(=O)NCCc1ccc(F)cc1 ZINC000037868127 526465312 /nfs/dbraw/zinc/46/53/12/526465312.db2.gz BIUOXECWEBTUEK-UHFFFAOYSA-N 0 0 382.464 3.540 50 30 GHEARN N#CCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1 ZINC000006549414 526468884 /nfs/dbraw/zinc/46/88/84/526468884.db2.gz VSIWWLOCWWCPKM-UHFFFAOYSA-N 0 0 389.484 3.794 50 30 GHEARN O=C(c1ccc(/N=C2\SCC(=O)N2CCc2ccccc2)cc1)N1CCCC1 ZINC000013960889 526658956 /nfs/dbraw/zinc/65/89/56/526658956.db2.gz QZMWRNWPOCDZIQ-FCQUAONHSA-N 0 0 393.512 3.728 50 30 GHEARN O=c1[nH]ncc(NN=Cc2c(Cl)ccc(Cl)c2Cl)c1Br ZINC000012374188 527448069 /nfs/dbraw/zinc/44/80/69/527448069.db2.gz VBVVLGGZGPHVDE-XFQLMFQHSA-N 0 0 396.459 3.939 50 30 GHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000019761559 528083236 /nfs/dbraw/zinc/08/32/36/528083236.db2.gz YLJRBQBIFBEZFN-VBKZILBWSA-N 0 0 385.435 3.516 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@H]2CCCO2)cc1 ZINC000046129025 570210860 /nfs/dbraw/zinc/21/08/60/570210860.db2.gz QIWBZHMNWZYIMG-LJQANCHMSA-N 0 0 385.439 3.601 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000000626244 570211436 /nfs/dbraw/zinc/21/14/36/570211436.db2.gz YPMDVYICJHXBSE-FQEVSTJZSA-N 0 0 382.504 3.920 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000019731302 570211478 /nfs/dbraw/zinc/21/14/78/570211478.db2.gz IIDIQSTVEROVTK-GOSISDBHSA-N 0 0 389.835 3.600 50 30 GHEARN O=C(On1c(=O)c2ccccc2nc1-c1ccccc1)c1ccccc1Cl ZINC000000811510 570224762 /nfs/dbraw/zinc/22/47/62/570224762.db2.gz TUJQMGYFWDQJFS-UHFFFAOYSA-N 0 0 376.799 3.986 50 30 GHEARN C=CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(C)nn2c1C ZINC000009484094 570226664 /nfs/dbraw/zinc/22/66/64/570226664.db2.gz SOOJJVKCWPEYGU-UHFFFAOYSA-N 0 0 387.237 3.513 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)CCC ZINC000012408954 570236754 /nfs/dbraw/zinc/23/67/54/570236754.db2.gz ZOFUHDQKXCKHOA-UHFFFAOYSA-N 0 0 390.505 3.871 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccncc1 ZINC000000778522 570250381 /nfs/dbraw/zinc/25/03/81/570250381.db2.gz HUKUVRAVFNDZQY-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCN1C(=O)S/C(=C/c2cc(Br)cc(OC)c2OC)C1=O ZINC000001133239 570251551 /nfs/dbraw/zinc/25/15/51/570251551.db2.gz UHANYCNAWLKFPA-KPKJPENVSA-N 0 0 384.251 3.689 50 30 GHEARN N#CCc1ccc([C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c2ccc(CC#N)cc2)cc1 ZINC000001613741 570266067 /nfs/dbraw/zinc/26/60/67/570266067.db2.gz ZAHKXGNVQAXESN-VXKWHMMOSA-N 0 0 394.434 3.652 50 30 GHEARN COc1cc(C#N)cc(I)c1OCc1cccc(F)c1 ZINC000004827446 570284231 /nfs/dbraw/zinc/28/42/31/570284231.db2.gz IBZRHKKQDYRDKV-UHFFFAOYSA-N 0 0 383.160 3.890 50 30 GHEARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Nc1ccc(F)cc1C#N ZINC000012927636 570297932 /nfs/dbraw/zinc/29/79/32/570297932.db2.gz HWLMYSSFWMSRRT-UHFFFAOYSA-N 0 0 377.423 3.881 50 30 GHEARN Cc1ccc(-n2cc(C3=CCN(CC(=O)Nc4cccc(C#N)c4)CC3)cn2)cc1 ZINC000035403833 570351049 /nfs/dbraw/zinc/35/10/49/570351049.db2.gz ICMWDXOBQDNBRC-UHFFFAOYSA-N 0 0 397.482 3.780 50 30 GHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(C)CC4)CC3)c2c1 ZINC000035457459 570363002 /nfs/dbraw/zinc/36/30/02/570363002.db2.gz TYXMLYZCRAHZBY-UHFFFAOYSA-N 0 0 392.503 3.590 50 30 GHEARN COc1ccccc1OCC#CCNC(=O)COc1ccc(Cl)cc1Cl ZINC000090610369 570385579 /nfs/dbraw/zinc/38/55/79/570385579.db2.gz FPDHJUIXXPXBDK-UHFFFAOYSA-N 0 0 394.254 3.579 50 30 GHEARN COc1cc(C=NN2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000245238015 570434549 /nfs/dbraw/zinc/43/45/49/570434549.db2.gz CPIBALKZGQLUMW-UHFFFAOYSA-N 0 0 389.883 3.522 50 30 GHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000245311703 570435294 /nfs/dbraw/zinc/43/52/94/570435294.db2.gz QNNXJGVOSXPZJY-AEFFLSMTSA-N 0 0 391.519 3.922 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3ccccc3N21 ZINC000005163137 570467926 /nfs/dbraw/zinc/46/79/26/570467926.db2.gz RGXNFWVSZRVNRW-NAZDKBRTSA-N 0 0 399.494 3.665 50 30 GHEARN C=CCn1c(SCC(=O)NC(=O)c2cccs2)nnc1C1CCCCC1 ZINC000006849228 570647625 /nfs/dbraw/zinc/64/76/25/570647625.db2.gz MZQLFYWCKHXSIJ-UHFFFAOYSA-N 0 0 390.534 3.622 50 30 GHEARN CC(=O)c1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1 ZINC000013728872 570673218 /nfs/dbraw/zinc/67/32/18/570673218.db2.gz MTLQLHQXPKJACC-UHFFFAOYSA-N 0 0 388.452 3.512 50 30 GHEARN C=CCn1c(S[C@H](CCC)C(=O)OCC)nnc1-c1ccc(OC)cc1 ZINC000004356757 570696388 /nfs/dbraw/zinc/69/63/88/570696388.db2.gz QZRUASJEQIHOTF-MRXNPFEDSA-N 0 0 375.494 3.964 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000017748718 570709101 /nfs/dbraw/zinc/70/91/01/570709101.db2.gz PUHUJTMHZPJZIM-HXUWFJFHSA-N 0 0 386.407 3.873 50 30 GHEARN CC(C)(C)C(=O)N1CC[C@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000065265855 570769046 /nfs/dbraw/zinc/76/90/46/570769046.db2.gz MXHDYAQTEJGERV-XMMPIXPASA-N 0 0 390.531 3.818 50 30 GHEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100875220 570778722 /nfs/dbraw/zinc/77/87/22/570778722.db2.gz HMNIMKGFLBTBGE-VZCXRCSSSA-N 0 0 386.860 3.748 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100909935 570779951 /nfs/dbraw/zinc/77/99/51/570779951.db2.gz LAXPVBCQQNZLLL-VZCXRCSSSA-N 0 0 386.860 3.748 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000101062519 570790067 /nfs/dbraw/zinc/79/00/67/570790067.db2.gz UVQPCBQTNGGDBC-IDTYTIONSA-N 0 0 390.208 3.640 50 30 GHEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c(OC)c1 ZINC000018196803 570808576 /nfs/dbraw/zinc/80/85/76/570808576.db2.gz BQMVPZQYGMXLPL-OAQYLSRUSA-N 0 0 379.412 3.997 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018197365 570809031 /nfs/dbraw/zinc/80/90/31/570809031.db2.gz KKCYZGXWRJZQED-XIKOKIGWSA-N 0 0 393.428 3.664 50 30 GHEARN O=c1[nH][nH]c2c1[C@H](c1ccccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196971 570809034 /nfs/dbraw/zinc/80/90/34/570809034.db2.gz LGZNPSPXOMMPHM-MGPLVRAMSA-N 0 0 379.441 3.841 50 30 GHEARN Cc1nn(-c2ccccc2)c(CSc2nnnn2-c2ccc(C)cc2)c1C#N ZINC000018278528 570812784 /nfs/dbraw/zinc/81/27/84/570812784.db2.gz SASRZJMZNDZHQO-UHFFFAOYSA-N 0 0 387.472 3.629 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101231716 570817093 /nfs/dbraw/zinc/81/70/93/570817093.db2.gz JRYOEXBZQLBSTI-GHNGSUTGSA-N 0 0 378.384 3.511 50 30 GHEARN CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2C#N)cc1 ZINC000003324859 570856564 /nfs/dbraw/zinc/85/65/64/570856564.db2.gz MMLGBJSZQRTNMT-UHFFFAOYSA-N 0 0 396.468 3.941 50 30 GHEARN Cc1cc2ncn(CC3CCN(CC(=O)Nc4nncs4)CC3)c2cc1C ZINC000044224784 570872081 /nfs/dbraw/zinc/87/20/81/570872081.db2.gz HADAVXZQZVAIQO-UHFFFAOYSA-N 0 0 384.509 3.505 50 30 GHEARN CC[C@H](Sc1nnc(NC(=O)c2nc3ccccc3s2)s1)C(=O)OC ZINC000042379304 570890373 /nfs/dbraw/zinc/89/03/73/570890373.db2.gz GPLJUJIOKMWTMV-VIFPVBQESA-N 0 0 394.503 3.828 50 30 GHEARN CCOC(=O)c1ccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1 ZINC000299784364 570895479 /nfs/dbraw/zinc/89/54/79/570895479.db2.gz XCBOSCIIVVBGBC-UHFFFAOYSA-N 0 0 377.444 3.953 50 30 GHEARN COc1cccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1OC ZINC000016039489 570912538 /nfs/dbraw/zinc/91/25/38/570912538.db2.gz IJYGJKUWMLXRCG-BHDDXSALSA-N 0 0 399.450 3.694 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000000795010 570946677 /nfs/dbraw/zinc/94/66/77/570946677.db2.gz XGPXKLAAAKMNHM-PBHICJAKSA-N 0 0 387.819 3.690 50 30 GHEARN O=C1C[C@@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000018219451 570951792 /nfs/dbraw/zinc/95/17/92/570951792.db2.gz YUDHMRPYNIRIDX-LIRRHRJNSA-N 0 0 377.835 3.742 50 30 GHEARN CCCc1cc(=O)[nH]c(NC(=NC(=O)c2ccccc2)Nc2ccc(F)cc2)n1 ZINC000018249460 570952184 /nfs/dbraw/zinc/95/21/84/570952184.db2.gz HHJXKMBQYMTHEZ-UHFFFAOYSA-N 0 0 393.422 3.582 50 30 GHEARN CC(C)Oc1cccc([C@@H]2NN[C@@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171142 570959378 /nfs/dbraw/zinc/95/93/78/570959378.db2.gz YRGSNLVBEKDFTA-ZOMDFEMZSA-N 0 0 381.505 3.611 50 30 GHEARN COc1cc(OC)c(CN=Nc2ccccc2[N+](=O)[O-])cc1Br ZINC000252462833 570961206 /nfs/dbraw/zinc/96/12/06/570961206.db2.gz WREYZRFGAJTTHT-UHFFFAOYSA-N 0 0 380.198 3.821 50 30 GHEARN C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O ZINC000072409029 570971964 /nfs/dbraw/zinc/97/19/64/570971964.db2.gz ZIPKDUXMDQCJLS-CQSZACIVSA-N 0 0 396.878 3.627 50 30 GHEARN C=CCn1nc(C)c([C@@H]2CC(=O)Nc3nn(Cc4ccccc4)c(C)c32)c1C ZINC000065457745 571001250 /nfs/dbraw/zinc/00/12/50/571001250.db2.gz HWPQLDNHJIESPF-SFHVURJKSA-N 0 0 375.476 3.713 50 30 GHEARN CN(C)N1C(=O)C[C@@H](c2cc(Br)cs2)C2=C1CC(C)(C)CC2=O ZINC000001429517 571002225 /nfs/dbraw/zinc/00/22/25/571002225.db2.gz PMVIRRDGXSKCPK-NSHDSACASA-N 0 0 397.338 3.946 50 30 GHEARN C=CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl ZINC000012786696 571039391 /nfs/dbraw/zinc/03/93/91/571039391.db2.gz PUHWCWVMMWCMPS-QGZVFWFLSA-N 0 0 377.271 3.637 50 30 GHEARN C=CCOc1ccc(-c2nc3c(sc(=S)n3CC=C)c(=O)[nH]2)cc1OC ZINC000003627180 571041827 /nfs/dbraw/zinc/04/18/27/571041827.db2.gz WOSKWHRYWKYAJV-UHFFFAOYSA-N 0 0 387.486 3.942 50 30 GHEARN O=c1c2c3c(sc2ncn1N=Cc1ccc(OC(F)F)cc1)CCCC3 ZINC000254382528 844227983 /nfs/dbraw/zinc/22/79/83/844227983.db2.gz DCVUMGLARNMDTG-UHFFFAOYSA-N 0 0 375.400 3.820 50 30 GHEARN N#C[C@@]1(c2ccccn2)CCCN(C(=O)N[C@H](CCc2ccccc2)C(F)F)C1 ZINC000888100220 842521018 /nfs/dbraw/zinc/52/10/18/842521018.db2.gz XIVADRGYKJUDGW-GCJKJVERSA-N 0 0 398.457 3.915 50 30 GHEARN C=CCOc1ccc(CN2CCNC(=O)[C@@H]2c2cccc(F)c2)cc1CC=C ZINC000820505689 862027410 /nfs/dbraw/zinc/02/74/10/862027410.db2.gz UVAOOCCQHZQKGD-QFIPXVFZSA-N 0 0 380.463 3.792 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1cccnc1Cl)CCCCC2 ZINC000003318533 862335720 /nfs/dbraw/zinc/33/57/20/862335720.db2.gz CPHRLNSTQMEVRB-UHFFFAOYSA-N 0 0 389.864 3.733 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3ccc(Cl)nn3)sc2C1 ZINC000031795889 862693065 /nfs/dbraw/zinc/69/30/65/862693065.db2.gz QAGOPLXRPKZUJH-VIFPVBQESA-N 0 0 378.910 3.919 50 30 GHEARN CC1CCC2(CC1)NC(=O)N(N=CC(Br)=Cc1ccccc1)C2=O ZINC000254304718 856243880 /nfs/dbraw/zinc/24/38/80/856243880.db2.gz OAOHKXANOUWFQL-RJAGYNMQSA-N 0 0 390.281 3.909 50 30 GHEARN C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1OC ZINC000008869657 856391917 /nfs/dbraw/zinc/39/19/17/856391917.db2.gz YVABMNCTUVWZIX-FQEVSTJZSA-N 0 0 391.423 3.850 50 30 GHEARN C=CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1ccc(Cl)s1 ZINC000009154756 856913850 /nfs/dbraw/zinc/91/38/50/856913850.db2.gz KVQGNTCLTDGFQB-UHFFFAOYSA-N 0 0 377.897 3.987 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 ZINC000009691920 857314165 /nfs/dbraw/zinc/31/41/65/857314165.db2.gz XGCLIBNMKUKUTQ-JLCFBVMHSA-N 0 0 381.476 3.504 50 30 GHEARN Cc1ccc(S(=O)(=O)/N=C(/c2ccccc2)N(C)c2ccc(O)cc2)cc1 ZINC000012378312 859254678 /nfs/dbraw/zinc/25/46/78/859254678.db2.gz WLLSVBFZRLQFOD-DQRAZIAOSA-N 0 0 380.469 3.973 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000078547295 859515526 /nfs/dbraw/zinc/51/55/26/859515526.db2.gz GTPJDQKJBSYCRH-FQEVSTJZSA-N 0 0 379.456 4.000 50 30 GHEARN COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OCc1ccc(F)cc1 ZINC000606346810 859834475 /nfs/dbraw/zinc/83/44/75/859834475.db2.gz ALXPMUPLFAWVSK-UHFFFAOYSA-N 0 0 382.395 3.663 50 30 GHEARN CCc1c(NC(=O)[C@@H]2Cc3ccccc3O2)nnn1CCc1ccc(OC)cc1 ZINC000328590055 860175379 /nfs/dbraw/zinc/17/53/79/860175379.db2.gz PXWCNSXCBPGARN-FQEVSTJZSA-N 0 0 392.459 3.684 50 30 GHEARN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 ZINC000020462281 860580022 /nfs/dbraw/zinc/58/00/22/860580022.db2.gz OUCDUCMLSFUMJU-UHFFFAOYSA-N 0 0 391.519 3.754 50 30 GHEARN O=C1N/C(=N\N=Cc2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000245285130 867064016 /nfs/dbraw/zinc/06/40/16/867064016.db2.gz VYGYEEQIPVFYID-CYBMUJFWSA-N 0 0 381.429 3.759 50 30 GHEARN Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3cccc(C#N)c3)CCCC2)c1 ZINC000012798947 899017349 /nfs/dbraw/zinc/01/73/49/899017349.db2.gz XEAYMJBERURSNC-UHFFFAOYSA-N 0 0 382.485 3.900 50 30 GHEARN COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1cccc(C#N)c1 ZINC000016085724 899669666 /nfs/dbraw/zinc/66/96/66/899669666.db2.gz NUVSFJVTDDDAPQ-UHFFFAOYSA-N 0 0 393.511 3.813 50 30 GHEARN CCOc1cc(C#N)ccc1OCC(=O)N(Cc1ccc(OC)cc1)C1CC1 ZINC000021758914 900187878 /nfs/dbraw/zinc/18/78/78/900187878.db2.gz SYFNWMXYMNVMII-UHFFFAOYSA-N 0 0 380.444 3.536 50 30 GHEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC(c2nc3ccccc3o2)CC1 ZINC000024985770 900230458 /nfs/dbraw/zinc/23/04/58/900230458.db2.gz HAIJBHJQSRMVHV-ZDUSSCGKSA-N 0 0 380.473 3.968 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C\c3ccccc3[N+](=O)[O-])cc2F)CC1 ZINC000097992495 916049916 /nfs/dbraw/zinc/04/99/16/916049916.db2.gz HFVGOMFXDMMYMX-NTMALXAHSA-N 0 0 383.423 3.772 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000254438929 916712181 /nfs/dbraw/zinc/71/21/81/916712181.db2.gz HZPWXWDDEYTTHK-HTJSDIMNSA-N 0 0 375.523 3.572 50 30 GHEARN C=CCN=c1scc(-c2ccco2)n1N=Cc1ccc(OC)c(OC)c1OC ZINC000254508125 916782262 /nfs/dbraw/zinc/78/22/62/916782262.db2.gz CUNYPMMDIFDGLT-UHFFFAOYSA-N 0 0 399.472 3.804 50 30 GHEARN COc1ccccc1C=NO[C@H](C)C(=O)Nc1ccc(Br)cc1 ZINC000254533944 916805166 /nfs/dbraw/zinc/80/51/66/916805166.db2.gz WNONWSAYLXRDFF-GFCCVEGCSA-N 0 0 377.238 3.835 50 30 GHEARN COc1cc(C=NNC(=S)Nc2ccccc2C(F)(F)F)cc(OC)c1O ZINC000254572694 916826268 /nfs/dbraw/zinc/82/62/68/916826268.db2.gz RDHMSJSMVYTAHY-UHFFFAOYSA-N 0 0 399.394 3.749 50 30 GHEARN O=C1CSC(=S)N1N=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 ZINC000254712726 916911670 /nfs/dbraw/zinc/91/16/70/916911670.db2.gz HPABADYCDBESNF-UHFFFAOYSA-N 0 0 396.472 3.873 50 30 GHEARN Cc1ccccc1N=C1SCCCN1C(=O)c1nn(C)c(=O)c2ccccc21 ZINC000254818322 917053662 /nfs/dbraw/zinc/05/36/62/917053662.db2.gz GUYUKRXDUYWWKH-UHFFFAOYSA-N 0 0 392.484 3.509 50 30 GHEARN Cc1cccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)n1 ZINC000053319240 230935850 /nfs/dbraw/zinc/93/58/50/230935850.db2.gz NKCLIHSKBNICFR-LLVKDONJSA-N 0 0 382.182 3.523 50 30 GHEARN N#C[C@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000170626082 231028484 /nfs/dbraw/zinc/02/84/84/231028484.db2.gz UXOMHVGNHSCZDJ-CYFREDJKSA-N 0 0 385.467 3.638 50 30 GHEARN C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2ncnn21 ZINC000004681075 203754437 /nfs/dbraw/zinc/75/44/37/203754437.db2.gz NAIPOCMLTCVQEY-FQEVSTJZSA-N 0 0 387.443 3.771 50 30 GHEARN C#Cc1cccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1 ZINC000001023004 203778234 /nfs/dbraw/zinc/77/82/34/203778234.db2.gz AMVNUCYNSZCWMN-UHFFFAOYSA-N 0 0 392.370 3.637 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccccn1 ZINC000002265626 203779337 /nfs/dbraw/zinc/77/93/37/203779337.db2.gz BQYCPYTWBXKPIO-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN N#Cc1nnc2ccccc2c1N1CCC[C@@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000095993067 203831816 /nfs/dbraw/zinc/83/18/16/203831816.db2.gz KVKYNEUFCVMKPI-MRXNPFEDSA-N 0 0 381.443 3.671 50 30 GHEARN N#Cc1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCC3)CCCC2 ZINC000000869839 203861047 /nfs/dbraw/zinc/86/10/47/203861047.db2.gz LMBFZZZQIYDGCN-UHFFFAOYSA-N 0 0 394.422 3.841 50 30 GHEARN N#Cc1c(-c2ccc(Cl)cc2)nc(-c2cccnc2)nc1N1CCOCC1 ZINC000001393404 203905206 /nfs/dbraw/zinc/90/52/06/203905206.db2.gz XQMIGUIBTKAEBV-UHFFFAOYSA-N 0 0 377.835 3.567 50 30 GHEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000001430129 203908969 /nfs/dbraw/zinc/90/89/69/203908969.db2.gz QHJVHEVFLOYSSY-ICSRJNTNSA-N 0 0 390.483 3.889 50 30 GHEARN COc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)cc1 ZINC000001835942 203920987 /nfs/dbraw/zinc/92/09/87/203920987.db2.gz ZXEXAQOVWFJYQO-UHFFFAOYSA-N 0 0 395.484 3.848 50 30 GHEARN Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000002778960 203962609 /nfs/dbraw/zinc/96/26/09/203962609.db2.gz WBKXBHRTXMQJIX-VIFPVBQESA-N 0 0 379.283 3.576 50 30 GHEARN CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000004328608 204039385 /nfs/dbraw/zinc/03/93/85/204039385.db2.gz SMCSWMQYXDMEQN-GOSISDBHSA-N 0 0 391.519 3.922 50 30 GHEARN CCOC(=O)N1CCC2(CC1)[C@H](C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N ZINC000004283076 204035540 /nfs/dbraw/zinc/03/55/40/204035540.db2.gz ZURROFZOBKEEGP-QQABJKMWSA-N 0 0 395.503 3.674 50 30 GHEARN C/C(=N\NC(=S)NC(C)(C)C)c1ccc(Oc2ncc([N+](=O)[O-])s2)cc1 ZINC000004710199 204068343 /nfs/dbraw/zinc/06/83/43/204068343.db2.gz ZKVJELYLZCYLFY-VXLYETTFSA-N 0 0 393.494 3.830 50 30 GHEARN Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 ZINC000004725284 204069141 /nfs/dbraw/zinc/06/91/41/204069141.db2.gz DEBCXPGIVDAOGK-MEGCXXLRSA-N 0 0 381.501 3.946 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 ZINC000004892870 204087381 /nfs/dbraw/zinc/08/73/81/204087381.db2.gz ASUUYXFAZQGOMM-NFJKTXFASA-N 0 0 397.405 3.575 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000004914041 204090642 /nfs/dbraw/zinc/09/06/42/204090642.db2.gz KTZYEMSZQAOTPZ-SWLSCSKDSA-N 0 0 383.469 3.770 50 30 GHEARN CN(C)/C=C(\C(=O)c1ccccc1Cl)c1nnnn1-c1ccc(Cl)cc1 ZINC000004452649 204045417 /nfs/dbraw/zinc/04/54/17/204045417.db2.gz DDJMRKKMELAVHB-RVDMUPIBSA-N 0 0 388.258 3.755 50 30 GHEARN CNC(=S)N/N=C/c1cccc(OCCSc2ccc(Cl)cc2)c1 ZINC000004511163 204048806 /nfs/dbraw/zinc/04/88/06/204048806.db2.gz DWLJYPSZTWPALS-UDWIEESQSA-N 0 0 379.938 3.939 50 30 GHEARN CCCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CCC)n2c(C)nnc2S1 ZINC000004518290 204049423 /nfs/dbraw/zinc/04/94/23/204049423.db2.gz SUYNXMOZXAZCGR-UHFFFAOYSA-N 0 0 388.468 3.834 50 30 GHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000004915912 204091376 /nfs/dbraw/zinc/09/13/76/204091376.db2.gz UBVJFZNRGDHUFW-ZIAGYGMSSA-N 0 0 383.469 3.857 50 30 GHEARN N#Cc1ccc(CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000004600983 204057468 /nfs/dbraw/zinc/05/74/68/204057468.db2.gz VCXVYZPXOPGZDM-DEOSSOPVSA-N 0 0 381.435 3.748 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000004913920 204091513 /nfs/dbraw/zinc/09/15/13/204091513.db2.gz JKWAXWZCSSPBMH-KBPBESRZSA-N 0 0 383.469 3.770 50 30 GHEARN C#CCOc1c(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cccc1OC ZINC000004680195 204062599 /nfs/dbraw/zinc/06/25/99/204062599.db2.gz IIVCENMMHJVOKM-ULYVCNGISA-N 0 0 378.453 3.941 50 30 GHEARN N#CCCN(C(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)c1ccccc1 ZINC000005141314 204114295 /nfs/dbraw/zinc/11/42/95/204114295.db2.gz LZNCYLSZISSPMI-UHFFFAOYSA-N 0 0 386.455 3.683 50 30 GHEARN Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C#N)c(C)c1C ZINC000005172699 204116723 /nfs/dbraw/zinc/11/67/23/204116723.db2.gz WUBGOYMHKILOHQ-GFCCVEGCSA-N 0 0 394.500 3.735 50 30 GHEARN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)c1C ZINC000005172541 204116992 /nfs/dbraw/zinc/11/69/92/204116992.db2.gz SBBXPSBSBNCMPE-CQSZACIVSA-N 0 0 385.489 3.974 50 30 GHEARN N#Cc1ccccc1NC(=O)c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O ZINC000005305026 204124813 /nfs/dbraw/zinc/12/48/13/204124813.db2.gz UXYJGQHHHVSUQU-UHFFFAOYSA-N 0 0 398.397 3.708 50 30 GHEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005858727 204154068 /nfs/dbraw/zinc/15/40/68/204154068.db2.gz GPJNZXGAGSIFJN-MRXNPFEDSA-N 0 0 396.516 3.868 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005446332 204133467 /nfs/dbraw/zinc/13/34/67/204133467.db2.gz MOXNJZXPFPKWSM-QUCCMNQESA-N 0 0 377.440 3.752 50 30 GHEARN COc1cc(C2N=NC(=S)N2N=Cc2ccc(C)s2)cc(OC)c1OC ZINC000005602422 204143381 /nfs/dbraw/zinc/14/33/81/204143381.db2.gz IMSFNIBSSBFBHK-GIJQJNRQSA-N 0 0 390.490 3.512 50 30 GHEARN N#Cc1ccccc1CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000007005942 204230427 /nfs/dbraw/zinc/23/04/27/204230427.db2.gz DPSISVRAHAUSLW-XMMPIXPASA-N 0 0 381.435 3.748 50 30 GHEARN Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCCC1 ZINC000007238967 204235941 /nfs/dbraw/zinc/23/59/41/204235941.db2.gz KAAVXVQJAPWNQB-UHFFFAOYSA-N 0 0 397.500 3.684 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3F)C2)cc1 ZINC000009087197 204298314 /nfs/dbraw/zinc/29/83/14/204298314.db2.gz RTKCHLOIFWVOBU-SPLOXXLWSA-N 0 0 390.418 3.842 50 30 GHEARN COc1ccc(CNC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000008747536 204288237 /nfs/dbraw/zinc/28/82/37/204288237.db2.gz YNVJMTCVRYYJOQ-UHFFFAOYSA-N 0 0 395.406 3.698 50 30 GHEARN C[C@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1(C#N)CCCCC1 ZINC000009023184 204297380 /nfs/dbraw/zinc/29/73/80/204297380.db2.gz NXINSCRLYBGHNJ-INIZCTEOSA-N 0 0 395.459 3.780 50 30 GHEARN C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)Nc1sccc1C#N ZINC000008177115 204264758 /nfs/dbraw/zinc/26/47/58/204264758.db2.gz AMIUCHAZMPJUIG-VIFPVBQESA-N 0 0 391.503 3.796 50 30 GHEARN COc1ccc(CCC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000010671987 204338427 /nfs/dbraw/zinc/33/84/27/204338427.db2.gz SCLQYZYVOSIAMD-UHFFFAOYSA-N 0 0 384.501 3.600 50 30 GHEARN COc1ccc(CN(CC(F)(F)F)C(=O)COc2ccc(C#N)cc2)cc1 ZINC000010998310 204342064 /nfs/dbraw/zinc/34/20/64/204342064.db2.gz AOFFDGVVFBELIU-UHFFFAOYSA-N 0 0 378.350 3.537 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)n1 ZINC000018197714 204618394 /nfs/dbraw/zinc/61/83/94/204618394.db2.gz CRBGXYKHQNQWAZ-CQSZACIVSA-N 0 0 391.374 3.705 50 30 GHEARN O=C1C[C@H](c2ccccc2)CC2=Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000018222035 204620267 /nfs/dbraw/zinc/62/02/67/204620267.db2.gz YGWUEIKJBWTKOE-XCLFUZPHSA-N 0 0 378.382 3.972 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccco2)c1 ZINC000003598037 205061628 /nfs/dbraw/zinc/06/16/28/205061628.db2.gz CPQMXKBNRDUPLH-UHFFFAOYSA-N 0 0 396.468 3.591 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)c1cnc2ccccc2c1 ZINC000058142027 205164826 /nfs/dbraw/zinc/16/48/26/205164826.db2.gz OAFDTKAJPNNEJH-HNNXBMFYSA-N 0 0 375.428 3.649 50 30 GHEARN Cc1ccc2c(ncc(C(=O)N3CCSCC3)c2Nc2cccc(C#N)c2)n1 ZINC000065114462 205210577 /nfs/dbraw/zinc/21/05/77/205210577.db2.gz MKSFWULOHOLGOD-UHFFFAOYSA-N 0 0 389.484 3.743 50 30 GHEARN COc1ccc(-c2cc(-c3cnc(N4CCCC4)s3)c(C#N)c(N)n2)cc1 ZINC000071315084 205280586 /nfs/dbraw/zinc/28/05/86/205280586.db2.gz LQQASZIJJFLCNY-UHFFFAOYSA-N 0 0 377.473 3.935 50 30 GHEARN Cc1cc(-c2nn(C)c(Cl)c2-c2cc(-c3ccco3)nc(N)c2C#N)no1 ZINC000071721614 205287490 /nfs/dbraw/zinc/28/74/90/205287490.db2.gz DZMVBRAWJJUKOA-UHFFFAOYSA-N 0 0 380.795 3.813 50 30 GHEARN N#Cc1c(COC(=O)Cn2c3ccccc3nc2C(F)(F)F)cn2ccccc12 ZINC000014897460 205897829 /nfs/dbraw/zinc/89/78/29/205897829.db2.gz MBEVWLWMUWYKLZ-UHFFFAOYSA-N 0 0 398.344 3.923 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccs1 ZINC000016086081 205904986 /nfs/dbraw/zinc/90/49/86/205904986.db2.gz GWSQYDWWUNXEHB-UHFFFAOYSA-N 0 0 388.264 3.549 50 30 GHEARN N#Cc1cccc(C(=O)Nc2ccccc2Cc2nc(-c3cccnc3)no2)c1 ZINC000096102969 206116416 /nfs/dbraw/zinc/11/64/16/206116416.db2.gz VQGDTEUAKMJZTK-UHFFFAOYSA-N 0 0 381.395 3.846 50 30 GHEARN COc1cccc(/C=C2\Oc3c(ccc4c3CN(C3CC3)CO4)C2=O)c1OC ZINC000012442507 533387578 /nfs/dbraw/zinc/38/75/78/533387578.db2.gz UGZMRJGODLDRNO-GRSHGNNSSA-N 0 0 379.412 3.634 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000058156636 136154531 /nfs/dbraw/zinc/15/45/31/136154531.db2.gz UPWWHIHGXYJGLJ-UHFFFAOYSA-N 0 0 389.286 3.626 50 30 GHEARN N#Cc1c2c(sc1NC(=O)c1cccnc1N1CCOCC1)CCCCCC2 ZINC000170642820 136199276 /nfs/dbraw/zinc/19/92/76/136199276.db2.gz XTGNBIRJMMIPKW-UHFFFAOYSA-N 0 0 396.516 3.763 50 30 GHEARN C[C@@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 ZINC000170629590 533795584 /nfs/dbraw/zinc/79/55/84/533795584.db2.gz DQFCDSFMHQJUJW-PIGZYNQJSA-N 0 0 378.354 3.958 50 30 GHEARN COc1ccc(NC(=NS(C)(=O)=O)Nc2cc(C)c(Cl)cc2OC)cc1 ZINC000033116346 533987385 /nfs/dbraw/zinc/98/73/85/533987385.db2.gz WPGQVQLJYLJIFL-UHFFFAOYSA-N 0 0 397.884 3.505 50 30 GHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1OCC ZINC000065331128 518328446 /nfs/dbraw/zinc/32/84/46/518328446.db2.gz YTNQDYJMWRDMAX-SFHVURJKSA-N 0 0 387.439 3.757 50 30 GHEARN C#C[C@]1(OC(=O)C(=O)OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000071770719 518358744 /nfs/dbraw/zinc/35/87/44/518358744.db2.gz KFZNZVXQPSFGEI-PDUMRIMRSA-N 0 0 398.499 3.607 50 30 GHEARN C=C(C)Cn1c(C(=O)NC[C@H]2CCCO2)cc2sc(Br)cc21 ZINC000037543701 518638440 /nfs/dbraw/zinc/63/84/40/518638440.db2.gz VCSNZGJZYYNPME-LLVKDONJSA-N 0 0 383.311 3.950 50 30 GHEARN C=CC(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681770 518682280 /nfs/dbraw/zinc/68/22/80/518682280.db2.gz UMWCHHTXFDYJDZ-YFKPBYRVSA-N 0 0 398.168 3.570 50 30 GHEARN C=CCC(=O)N1CCC(Oc2ccc(C(=O)NCCc3ccccc3)cc2)CC1 ZINC000012023784 518684350 /nfs/dbraw/zinc/68/43/50/518684350.db2.gz AWIVJOWEVOGUEZ-UHFFFAOYSA-N 0 0 392.499 3.605 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCc1ccccc1 ZINC000004600194 518970994 /nfs/dbraw/zinc/97/09/94/518970994.db2.gz VYRXHGMRFYWXRX-FQEVSTJZSA-N 0 0 378.428 3.623 50 30 GHEARN C=CCOc1ccccc1CN(CC)C(=O)[C@H]1CC(=O)Nc2ccc(OC)cc21 ZINC000055576388 519068469 /nfs/dbraw/zinc/06/84/69/519068469.db2.gz VUCPXVPAVDURHO-IBGZPJMESA-N 0 0 394.471 3.735 50 30 GHEARN C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)OC ZINC000017076817 519183646 /nfs/dbraw/zinc/18/36/46/519183646.db2.gz WWYGIQXSLPNVCJ-UHFFFAOYSA-N 0 0 375.494 3.606 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1 ZINC000007171994 519256810 /nfs/dbraw/zinc/25/68/10/519256810.db2.gz IISRZFPAHKIHEX-CQSZACIVSA-N 0 0 395.488 3.654 50 30 GHEARN CC/N=C1\S/C(=C/c2cc(OCC)c(O)cc2Br)C(=O)N1CC ZINC000015013319 520207170 /nfs/dbraw/zinc/20/71/70/520207170.db2.gz GZSFHLWVIMNVMW-QWTILCQQSA-N 0 0 399.310 3.866 50 30 GHEARN CCCCCOc1ccc(CN=Nc2cc(C)nc(N3CCOCC3)n2)cc1 ZINC000004812306 520250809 /nfs/dbraw/zinc/25/08/09/520250809.db2.gz HSAFGSXALIQMJX-CJLVFECKSA-N 0 0 383.496 3.637 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000100505539 520496395 /nfs/dbraw/zinc/49/63/95/520496395.db2.gz YIABHNSQNUSSHQ-FQEVSTJZSA-N 0 0 397.471 3.779 50 30 GHEARN CCOc1cc(/C=C/C(=O)OCC#N)ccc1OCCOc1ccc(F)cc1 ZINC000003280837 520618590 /nfs/dbraw/zinc/61/85/90/520618590.db2.gz SYEBQUXCXUUJRM-ONNFQVAWSA-N 0 0 385.391 3.762 50 30 GHEARN CCOc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000019835470 520852686 /nfs/dbraw/zinc/85/26/86/520852686.db2.gz RSZPFTAMPUGDBN-HZHRSRAPSA-N 0 0 387.911 3.899 50 30 GHEARN CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Cl)ccc2O)c1 ZINC000001037229 521487754 /nfs/dbraw/zinc/48/77/54/521487754.db2.gz CYKZPCKPRZTJRC-LPYMAVHISA-N 0 0 388.851 3.810 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(F)cc1 ZINC000013403490 521523126 /nfs/dbraw/zinc/52/31/26/521523126.db2.gz JKBHHRRTFMRYHD-BWORXHKJSA-N 0 0 389.427 3.945 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000066091535 521705483 /nfs/dbraw/zinc/70/54/83/521705483.db2.gz BFRIBZZQWBQSFB-KRWDZBQOSA-N 0 0 389.448 3.892 50 30 GHEARN COc1cc(C(=O)/C=C/c2ccc(-n3cncn3)c(F)c2)ccc1OC(F)F ZINC000024771887 522049176 /nfs/dbraw/zinc/04/91/76/522049176.db2.gz LKRSILWIWUZCRP-ZZXKWVIFSA-N 0 0 389.333 3.913 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1 ZINC000019856882 522884364 /nfs/dbraw/zinc/88/43/64/522884364.db2.gz BIWIUQSKGJADSR-QVKFZJNVSA-N 0 0 393.439 3.823 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000027533403 522893060 /nfs/dbraw/zinc/89/30/60/522893060.db2.gz IPFLSNNLGQYQIY-UGSOOPFHSA-N 0 0 381.453 3.606 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036257198 522896876 /nfs/dbraw/zinc/89/68/76/522896876.db2.gz HYYNZCJRNPEOOM-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN COc1ccc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc1 ZINC000079477947 523080934 /nfs/dbraw/zinc/08/09/34/523080934.db2.gz UVZGRXWVQFTWPW-UHFFFAOYSA-N 0 0 379.445 3.588 50 30 GHEARN COc1ccc(-c2cc(C(=O)Nc3ccc(CC#N)cc3)c3cnn(C)c3n2)cc1 ZINC000036615878 523101852 /nfs/dbraw/zinc/10/18/52/523101852.db2.gz HJDPTISUMSEHAX-UHFFFAOYSA-N 0 0 397.438 3.962 50 30 GHEARN COc1ccc(-c2cnnc(N=NCc3ccc(Br)cc3)n2)cc1 ZINC000015016847 523158058 /nfs/dbraw/zinc/15/80/58/523158058.db2.gz QUMAUGKSACUPTD-VXLYETTFSA-N 0 0 384.237 3.756 50 30 GHEARN CN(C(=O)COC(=O)/C=C\c1ccc(C(F)(F)F)cc1)C1(C#N)CCCCC1 ZINC000096445618 523829390 /nfs/dbraw/zinc/82/93/90/523829390.db2.gz ANERFKVYPIFQGR-YFHOEESVSA-N 0 0 394.393 3.947 50 30 GHEARN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1OC ZINC000252612457 523884110 /nfs/dbraw/zinc/88/41/10/523884110.db2.gz ITSYDHSEUJOBHG-UHFFFAOYSA-N 0 0 385.423 3.963 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000008900820 524112254 /nfs/dbraw/zinc/11/22/54/524112254.db2.gz JRDUEUYEDZIWHG-CRAIPNDOSA-N 0 0 399.468 3.514 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000017080094 525396171 /nfs/dbraw/zinc/39/61/71/525396171.db2.gz FRPNJDBGQARFLL-CRAIPNDOSA-N 0 0 392.411 3.608 50 30 GHEARN Cc1cc2occ(CC(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c2cc1C ZINC000005628159 525698820 /nfs/dbraw/zinc/69/88/20/525698820.db2.gz CYWCKAGYARPVIT-MRXNPFEDSA-N 0 0 382.460 3.867 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102801852 525788557 /nfs/dbraw/zinc/78/85/57/525788557.db2.gz WOJGZDWMHUACAQ-UYAGBXLBSA-N 0 0 377.440 3.596 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)o1 ZINC000102805354 525946130 /nfs/dbraw/zinc/94/61/30/525946130.db2.gz NMPAFJMZCHHOQU-WOOAAIBNSA-N 0 0 392.386 3.744 50 30 GHEARN CSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2)o1 ZINC000036611364 526229804 /nfs/dbraw/zinc/22/98/04/526229804.db2.gz DYCLPGJIBARUSJ-QGMBQPNBSA-N 0 0 393.266 3.817 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(O)cc1 ZINC000013209292 526268624 /nfs/dbraw/zinc/26/86/24/526268624.db2.gz DKNWWWNWSKUQKZ-HXUWFJFHSA-N 0 0 386.407 3.566 50 30 GHEARN N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000003219490 526448598 /nfs/dbraw/zinc/44/85/98/526448598.db2.gz TUVLGCSAPGODSA-UHFFFAOYSA-N 0 0 398.846 3.793 50 30 GHEARN N#C[C@H](NC(=O)c1ccn(-c2cccc(F)c2)n1)c1cccc(Br)c1 ZINC000127645412 526509772 /nfs/dbraw/zinc/50/97/72/526509772.db2.gz IPYSFCNAXUPWOM-KRWDZBQOSA-N 0 0 399.223 3.769 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1 ZINC000095011322 526833282 /nfs/dbraw/zinc/83/32/82/526833282.db2.gz RZPCAEILZXDTRZ-GOSISDBHSA-N 0 0 393.468 3.613 50 30 GHEARN O=C1C=C(/C=C/c2ccccc2)C[C@H](c2ccccc2)[C@H]1n1nnc([N+](=O)[O-])n1 ZINC000012375758 526959379 /nfs/dbraw/zinc/95/93/79/526959379.db2.gz OXHSOVDNALHNCK-KALAYHLKSA-N 0 0 387.399 3.519 50 30 GHEARN NC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCCC2 ZINC000012403730 527017823 /nfs/dbraw/zinc/01/78/23/527017823.db2.gz USJUBHRVUQVEKJ-UFWORHAWSA-N 0 0 379.279 3.945 50 30 GHEARN O=C1N/C(=N/N=C\c2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005051188 527041003 /nfs/dbraw/zinc/04/10/03/527041003.db2.gz VYGYEEQIPVFYID-ATDWHHCWSA-N 0 0 381.429 3.759 50 30 GHEARN C=CCn1c(C)cc(C(=O)CN2C(=O)[C@H](C)N(c3ccc(C)cc3)C2=O)c1C ZINC000009448447 527294989 /nfs/dbraw/zinc/29/49/89/527294989.db2.gz LOMPXFVELGAWRA-KRWDZBQOSA-N 0 0 379.460 3.639 50 30 GHEARN Cn1ncc(/N=C\c2ccc(C(F)(F)F)cc2)c1C(=O)NCc1ccco1 ZINC000002798320 527564073 /nfs/dbraw/zinc/56/40/73/527564073.db2.gz GDVBGLNJXGNFQS-AFPJDJCSSA-N 0 0 376.338 3.713 50 30 GHEARN CN(C)c1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)c1 ZINC000046126348 570209956 /nfs/dbraw/zinc/20/99/56/570209956.db2.gz CRFBVUGLOKXXOB-UHFFFAOYSA-N 0 0 391.450 3.685 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000019731304 570211281 /nfs/dbraw/zinc/21/12/81/570211281.db2.gz IIDIQSTVEROVTK-SFHVURJKSA-N 0 0 389.835 3.600 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130063 570211359 /nfs/dbraw/zinc/21/13/59/570211359.db2.gz VZXOIJRECGQFKK-LJQANCHMSA-N 0 0 381.476 3.689 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1 ZINC000000629570 570211638 /nfs/dbraw/zinc/21/16/38/570211638.db2.gz NEAQOPCIYLFFFQ-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN CCc1ccc(N=C2NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)c(F)c3)N2)cc1 ZINC000001076800 570241110 /nfs/dbraw/zinc/24/11/10/570241110.db2.gz KWLCMUQKHUGHQU-INIZCTEOSA-N 0 0 388.830 3.986 50 30 GHEARN C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000001070533 570251433 /nfs/dbraw/zinc/25/14/33/570251433.db2.gz GQOUEIRKKOXCCY-IBGZPJMESA-N 0 0 395.434 3.740 50 30 GHEARN N#Cc1cccc([N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)s2)c1 ZINC000085664742 570251590 /nfs/dbraw/zinc/25/15/90/570251590.db2.gz WRCKWASIEBZTCO-UHFFFAOYSA-N 0 0 398.391 3.829 50 30 GHEARN C/C(=N\n1c(C)nc2sc3c(c2c1=O)CCCC3)c1ccc([N+](=O)[O-])cc1 ZINC000001228700 570259306 /nfs/dbraw/zinc/25/93/06/570259306.db2.gz NHGCZUIOQAWOTL-SRZZPIQSSA-N 0 0 382.445 3.826 50 30 GHEARN CCc1ccc(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000001301104 570260446 /nfs/dbraw/zinc/26/04/46/570260446.db2.gz HFKMLDQGTZTFSU-QGZVFWFLSA-N 0 0 383.473 3.506 50 30 GHEARN N#Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2)c([N+](=O)[O-])c1 ZINC000100084133 570263585 /nfs/dbraw/zinc/26/35/85/570263585.db2.gz PWOLCELAAVSXLD-CALCHBBNSA-N 0 0 391.383 3.938 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000002757992 570298714 /nfs/dbraw/zinc/29/87/14/570298714.db2.gz HLPMALILYUAEEE-SFHVURJKSA-N 0 0 375.490 3.542 50 30 GHEARN COc1ccc(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)cc1OC ZINC000004853632 570348400 /nfs/dbraw/zinc/34/84/00/570348400.db2.gz GLPUMOGHEZGRJO-OEAKJJBVSA-N 0 0 377.448 3.860 50 30 GHEARN Cc1ccc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1 ZINC000023425527 570361970 /nfs/dbraw/zinc/36/19/70/570361970.db2.gz ZPYOTQQPFUZSCB-UHFFFAOYSA-N 0 0 396.388 3.958 50 30 GHEARN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000000827134 570377280 /nfs/dbraw/zinc/37/72/80/570377280.db2.gz RAGIFWXCWCNFAE-NSHDSACASA-N 0 0 385.514 3.880 50 30 GHEARN C=CCn1c(N)c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000005065971 570410042 /nfs/dbraw/zinc/41/00/42/570410042.db2.gz XTLXYEMMSCXGOI-UHFFFAOYSA-N 0 0 391.862 3.936 50 30 GHEARN N#Cc1cc(F)ccc1NC(=O)c1cnn(-c2cccc(Br)c2)c1 ZINC000177564768 570527957 /nfs/dbraw/zinc/52/79/57/570527957.db2.gz QYLYNSPXEKLVBH-UHFFFAOYSA-N 0 0 385.196 3.898 50 30 GHEARN COc1cccc(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cccc(OC)c2O)c1O ZINC000169509683 570529181 /nfs/dbraw/zinc/52/91/81/570529181.db2.gz ZKNAXCMGWQHLTL-ULVLOKNKSA-N 0 0 382.460 3.964 50 30 GHEARN C/C(=N\OCc1nc2c3cnn(-c4ccc(C)cc4)c3ncn2n1)c1ccccc1 ZINC000036092156 570533231 /nfs/dbraw/zinc/53/32/31/570533231.db2.gz SYVWVCVVXCLRCY-JVWAILMASA-N 0 0 397.442 3.712 50 30 GHEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)cc1OC ZINC000062001284 570555372 /nfs/dbraw/zinc/55/53/72/570555372.db2.gz RYRKAFQPDPGELV-AWQFTUOYSA-N 0 0 393.439 3.943 50 30 biogenic GHEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@@H]12 ZINC000169681502 570602007 /nfs/dbraw/zinc/60/20/07/570602007.db2.gz GHCPBIQJMTUHIB-CTNGQTDRSA-N 0 0 381.907 3.510 50 30 GHEARN O[C@]1(C(F)F)C=C(C(F)F)NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000006829201 570626600 /nfs/dbraw/zinc/62/66/00/570626600.db2.gz VDDBCLBIDDRPLF-ZDUSSCGKSA-N 0 0 398.238 3.540 50 30 GHEARN N#Cc1cccc(NC(=O)c2nnn(Cc3ccccc3F)c2-c2ccncc2)c1 ZINC000206643293 570649736 /nfs/dbraw/zinc/64/97/36/570649736.db2.gz NXAFEEWUJBXLCR-UHFFFAOYSA-N 0 0 398.401 3.651 50 30 GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2ccc(F)cc2)NC1=O ZINC000004355652 570694139 /nfs/dbraw/zinc/69/41/39/570694139.db2.gz WRBJVNDYWBAPOT-FQEVSTJZSA-N 0 0 395.409 3.514 50 30 GHEARN CCOc1cc(/C=N/NC(N)=S)ccc1OC(=O)c1cccc2ccccc21 ZINC000000979575 570742987 /nfs/dbraw/zinc/74/29/87/570742987.db2.gz UWXWHZBSRPLXBG-YDZHTSKRSA-N 0 0 393.468 3.625 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1 ZINC000001089415 570750745 /nfs/dbraw/zinc/75/07/45/570750745.db2.gz XHTXBXBMAWPDNT-UHFFFAOYSA-N 0 0 381.486 3.819 50 30 GHEARN Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1 ZINC000005813193 570774059 /nfs/dbraw/zinc/77/40/59/570774059.db2.gz XSYLXDQGGDWYOR-MRXNPFEDSA-N 0 0 393.443 3.648 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018197360 570809009 /nfs/dbraw/zinc/80/90/09/570809009.db2.gz KKCYZGXWRJZQED-KPZWWZAWSA-N 0 0 393.428 3.664 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018197886 570809510 /nfs/dbraw/zinc/80/95/10/570809510.db2.gz FPBSBFFSDHVHES-DIFFPNOSSA-N 0 0 381.823 3.522 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018197882 570809524 /nfs/dbraw/zinc/80/95/24/570809524.db2.gz FPBSBFFSDHVHES-GTNSWQLSSA-N 0 0 381.823 3.522 50 30 GHEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1cccs1 ZINC000101487047 570824516 /nfs/dbraw/zinc/82/45/16/570824516.db2.gz JMVABKCSCZDQBP-SFHVURJKSA-N 0 0 391.456 3.752 50 30 GHEARN C=CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1nccs1 ZINC000044085697 570862162 /nfs/dbraw/zinc/86/21/62/570862162.db2.gz BHTROUQYEPCDQN-UHFFFAOYSA-N 0 0 386.502 3.932 50 30 GHEARN Cc1[nH]c(CN(C)C(=O)Nc2cccc(C#N)c2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000097000814 570885972 /nfs/dbraw/zinc/88/59/72/570885972.db2.gz XFFVGULWSVIYGK-UHFFFAOYSA-N 0 0 390.403 3.829 50 30 GHEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc(C)c(C)c2C#N)c1 ZINC000014595984 570906372 /nfs/dbraw/zinc/90/63/72/570906372.db2.gz VLESHGIXWBFMJG-UHFFFAOYSA-N 0 0 391.518 3.519 50 30 GHEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1C[C@H](C(C)(C)C)CC2 ZINC000032910238 570911591 /nfs/dbraw/zinc/91/15/91/570911591.db2.gz NAWSIYVGDMPBMH-OAHLLOKOSA-N 0 0 380.488 3.845 50 30 GHEARN C=CCn1ccc2c(OCC(=O)Nc3ccccc3OCC)cccc2c1=O ZINC000004584222 570917745 /nfs/dbraw/zinc/91/77/45/570917745.db2.gz KNUXETBKLQITRA-UHFFFAOYSA-N 0 0 378.428 3.604 50 30 GHEARN O=C1/C(=N/c2ccccc2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000001065837 570953191 /nfs/dbraw/zinc/95/31/91/570953191.db2.gz CXRREZDMSVJLFB-SHHOIMCASA-N 0 0 396.494 3.934 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000012062912 570957713 /nfs/dbraw/zinc/95/77/13/570957713.db2.gz YMCXQLGEMJSTEO-HXUWFJFHSA-N 0 0 391.423 3.850 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1 ZINC000001431778 571003122 /nfs/dbraw/zinc/00/31/22/571003122.db2.gz CUYCJFPTSKHURM-SIFCLUCFSA-N 0 0 395.480 3.542 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2F)cc1 ZINC000004890466 571005227 /nfs/dbraw/zinc/00/52/27/571005227.db2.gz VZFPMZDSHGEQHL-UHFFFAOYSA-N 0 0 395.463 3.754 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(C)c1)C(C(=O)OCC)=C(C)N2 ZINC000004292288 571041818 /nfs/dbraw/zinc/04/18/18/571041818.db2.gz MTGLXDYJZNCJIX-INIZCTEOSA-N 0 0 397.500 3.751 50 30 GHEARN C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(C#N)cc1Cl ZINC000072289224 571046915 /nfs/dbraw/zinc/04/69/15/571046915.db2.gz PMRLKUVELGWEKT-BXUZGUMPSA-N 0 0 380.876 3.779 50 30 GHEARN CN(C[C@H]1COc2ccccc2O1)C(=O)Nc1nnc(-c2ccsc2)s1 ZINC000052496431 834838696 /nfs/dbraw/zinc/83/86/96/834838696.db2.gz WIXIMBNJZOBUDV-LBPRGKRZSA-N 0 0 388.474 3.584 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccccc2OCC)C1=O ZINC000097998957 838483997 /nfs/dbraw/zinc/48/39/97/838483997.db2.gz NUFBLTVISISHSP-NBVRZTHBSA-N 0 0 379.412 3.912 50 30 GHEARN O=C(Nc1cccc(F)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000105270488 843500397 /nfs/dbraw/zinc/50/03/97/843500397.db2.gz BZFOBRFEYUJMDR-LLVKDONJSA-N 0 0 385.157 3.959 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1C#N ZINC000002860116 861700755 /nfs/dbraw/zinc/70/07/55/861700755.db2.gz SRNCSJDNDJSGKT-UHFFFAOYSA-N 0 0 379.844 3.931 50 30 GHEARN COc1cc(C#N)cc(I)c1OCCc1ccccc1 ZINC000002876659 861729249 /nfs/dbraw/zinc/72/92/49/861729249.db2.gz YHZZYTZURFYGLN-UHFFFAOYSA-N 0 0 379.197 3.793 50 30 GHEARN COc1cc2nc3c(C#N)cc4cc5cccc(C)c5nc4n3c(=O)c2cc1OC ZINC000003182745 862238885 /nfs/dbraw/zinc/23/88/85/862238885.db2.gz CQLGJIOQRTWNQP-UHFFFAOYSA-N 0 0 396.406 3.746 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004119620 862808025 /nfs/dbraw/zinc/80/80/25/862808025.db2.gz SBRHMXYKDZSSFM-CTNGQTDRSA-N 0 0 395.411 3.923 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2C)nc2ccsc2c1=O ZINC000009691191 857313900 /nfs/dbraw/zinc/31/39/00/857313900.db2.gz KNEIFVUBKPOJAB-CQSZACIVSA-N 0 0 399.541 3.922 50 30 GHEARN C=CCn1c(S[C@@H](C)C(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944520 857380862 /nfs/dbraw/zinc/38/08/62/857380862.db2.gz LZBZJBXSJDXUNB-RYUDHWBXSA-N 0 0 376.551 3.673 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1C ZINC000007990243 862971241 /nfs/dbraw/zinc/97/12/41/862971241.db2.gz DWXIWJCMYNBPKR-UHFFFAOYSA-N 0 0 399.451 3.562 50 30 GHEARN N#Cc1cccc(-c2n[nH]c3c2CN(Cc2cccn2-c2nccs2)CC3)c1 ZINC000019840026 858058730 /nfs/dbraw/zinc/05/87/30/858058730.db2.gz SYAKPPOLZVYRDS-UHFFFAOYSA-N 0 0 386.484 3.754 50 30 GHEARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@@]3(CCCCO3)[C@@H]2C#N)c1 ZINC000328588103 860174213 /nfs/dbraw/zinc/17/42/13/860174213.db2.gz TXGGNGFWQKAUAN-KRDZULTMSA-N 0 0 381.476 3.998 50 30 GHEARN Cn1cc(C(=O)NCc2ccc3c(c2)nc(C2CC2)n3C)c(-c2ccoc2)n1 ZINC000328591546 860176308 /nfs/dbraw/zinc/17/63/08/860176308.db2.gz AENXZXKJIZSGRA-UHFFFAOYSA-N 0 0 375.432 3.949 50 30 GHEARN CCCn1ccnc1C(F)(F)C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000328594466 860183447 /nfs/dbraw/zinc/18/34/47/860183447.db2.gz MBTAWJKROVENJK-CQSZACIVSA-N 0 0 396.825 3.800 50 30 GHEARN N#C[C@@H]1CCCC[C@H]1NC(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 ZINC000596736958 864451282 /nfs/dbraw/zinc/45/12/82/864451282.db2.gz UKQAPWIMQPLRFT-QFBILLFUSA-N 0 0 397.500 3.864 50 30 GHEARN Cc1cnc(-c2cccnc2)n1CC1CCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000581808327 870039806 /nfs/dbraw/zinc/03/98/06/870039806.db2.gz NXOQJYOCLSUKHC-UHFFFAOYSA-N 0 0 385.471 3.678 50 30 GHEARN Cc1cnc(-c2ccncc2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808541 870040178 /nfs/dbraw/zinc/04/01/78/870040178.db2.gz XSIBCWDNQQAIKE-LJQANCHMSA-N 0 0 385.471 3.678 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O ZINC000002227190 870296538 /nfs/dbraw/zinc/29/65/38/870296538.db2.gz OKVIEVNSVMZVKN-WLDAGKKMSA-N 0 0 380.517 3.997 50 30 GHEARN O=c1c2c3c(sc2ncn1N=Cc1ccc(N2CCCC2)cc1)CCCC3 ZINC000252632666 877668782 /nfs/dbraw/zinc/66/87/82/877668782.db2.gz VWGYFOCIHVETGZ-UHFFFAOYSA-N 0 0 378.501 3.819 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@H](c1cccc(O)c1)CC(=O)O3 ZINC000218061256 894974854 /nfs/dbraw/zinc/97/48/54/894974854.db2.gz IUIHTTQDGFSVKW-DUPIZPNJSA-N 0 0 385.375 3.844 50 30 biogenic GHEARN CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2 ZINC000020591590 900170883 /nfs/dbraw/zinc/17/08/83/900170883.db2.gz OIGAMOXWJZDQFU-UHFFFAOYSA-N 0 0 392.503 3.730 50 30 GHEARN CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1 ZINC000020827830 900178125 /nfs/dbraw/zinc/17/81/25/900178125.db2.gz ZEBRMTVTXWFYBM-UHFFFAOYSA-N 0 0 388.515 3.804 50 30 GHEARN N#Cc1nccnc1-c1cccc(-c2ccn(CC(=O)Nc3ccccc3)n2)c1 ZINC000020878236 900179267 /nfs/dbraw/zinc/17/92/67/900179267.db2.gz YZVGNWPMAUAZJR-UHFFFAOYSA-N 0 0 380.411 3.517 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc3c(c2)CCO3)cc(Br)c1O ZINC000096939851 915226923 /nfs/dbraw/zinc/22/69/23/915226923.db2.gz RECIMLADFYBQIF-RQOWECAXSA-N 0 0 375.218 3.994 50 30 GHEARN CCCN1c2ccccc2C(=NOCC(=O)Nc2ccc(C(C)C)cc2)C1=O ZINC000254396947 916639930 /nfs/dbraw/zinc/63/99/30/916639930.db2.gz JBOHQOHXFDCETK-UHFFFAOYSA-N 0 0 379.460 3.926 50 30 GHEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NOCC(=O)N1CCc2ccccc21 ZINC000254446226 916718849 /nfs/dbraw/zinc/71/88/49/916718849.db2.gz YLNPVRYTNCXEHH-UHFFFAOYSA-N 0 0 394.862 3.774 50 30 GHEARN CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000254869926 917141676 /nfs/dbraw/zinc/14/16/76/917141676.db2.gz NBQRUPGHPHWDKT-CQSZACIVSA-N 0 0 379.420 3.872 50 30 GHEARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OC)c1O ZINC000012548846 927095877 /nfs/dbraw/zinc/09/58/77/927095877.db2.gz OWHQNZOITMGCTG-MFOYZWKCSA-N 0 0 396.424 3.518 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000004170173 230832457 /nfs/dbraw/zinc/83/24/57/230832457.db2.gz ZXLAEFLFTGZFIN-RHSMWYFYSA-N 0 0 387.819 3.690 50 30 GHEARN N#C[C@@H]1C[C@@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@H]12 ZINC000100690840 231007700 /nfs/dbraw/zinc/00/77/00/231007700.db2.gz VADNURDLRWQUJD-WBAXXEDZSA-N 0 0 380.245 3.935 50 30 GHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000013570063 203776208 /nfs/dbraw/zinc/77/62/08/203776208.db2.gz NMDGJMYTCMZYQI-GOSISDBHSA-N 0 0 387.443 3.723 50 30 GHEARN C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 ZINC000001530836 203787818 /nfs/dbraw/zinc/78/78/18/203787818.db2.gz JUVIOZPCNVVQFO-ORYQWCPZSA-N 0 0 394.423 3.703 50 30 biogenic,in-vitro GHEARN C[C@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccco1 ZINC000000714437 203850083 /nfs/dbraw/zinc/85/00/83/203850083.db2.gz DKGZLDDCZDCNJY-DZSVRRGNSA-N 0 0 376.372 3.963 50 30 GHEARN COc1ccccc1NC(=O)Cn1cc(C#N)c2cc(Br)ccc21 ZINC000002873630 203970688 /nfs/dbraw/zinc/97/06/88/203970688.db2.gz PFKWWVKYSHZCEF-UHFFFAOYSA-N 0 0 384.233 3.923 50 30 GHEARN N=C(NOC(=O)Nc1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1 ZINC000004361911 204041186 /nfs/dbraw/zinc/04/11/86/204041186.db2.gz UQOGTXBGQDHFMY-CQSZACIVSA-N 0 0 382.203 3.654 50 30 GHEARN O=S(=O)(NNc1c(F)c(F)cc(F)c1F)c1cccc(C(F)(F)F)c1 ZINC000003360612 204001626 /nfs/dbraw/zinc/00/16/26/204001626.db2.gz IZJDYUXXNDMSRZ-UHFFFAOYSA-N 0 0 388.264 3.567 50 30 GHEARN CCOC(=O)c1c(C)oc(NC(=O)COc2ccc(Cl)cc2Cl)c1C#N ZINC000003413313 204005359 /nfs/dbraw/zinc/00/53/59/204005359.db2.gz LLARMTDMLVTRHN-UHFFFAOYSA-N 0 0 397.214 3.961 50 30 GHEARN CCCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004062102 204025392 /nfs/dbraw/zinc/02/53/92/204025392.db2.gz LZMWNUDCDTUNNQ-FQEVSTJZSA-N 0 0 385.460 3.625 50 30 GHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000004059011 204025616 /nfs/dbraw/zinc/02/56/16/204025616.db2.gz DWYONNROOHRNLD-KKJJZKEWSA-N 0 0 386.908 3.570 50 30 GHEARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C#N)cc2)n2ncnc2N1 ZINC000004705308 204066701 /nfs/dbraw/zinc/06/67/01/204066701.db2.gz PZNPVUUBFWSKNJ-GOSISDBHSA-N 0 0 390.834 3.731 50 30 GHEARN CCOc1ccc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)sc2c1 ZINC000004583432 204055865 /nfs/dbraw/zinc/05/58/65/204055865.db2.gz BXYLZWXFXQYKGM-UHFFFAOYSA-N 0 0 392.484 3.529 50 30 GHEARN CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OC ZINC000005367198 204128135 /nfs/dbraw/zinc/12/81/35/204128135.db2.gz JTTXCRZQGNQFOS-PABFRNLHSA-N 0 0 394.427 3.549 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccccc1)c1c3nc(-c4ccccn4)nn3cnc1O2 ZINC000005351411 204128168 /nfs/dbraw/zinc/12/81/68/204128168.db2.gz OTJBEZQVTROIGD-SFHVURJKSA-N 0 0 395.422 3.718 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccccc1)c1c3nc(-c4ccncc4)nn3cnc1O2 ZINC000005346092 204126944 /nfs/dbraw/zinc/12/69/44/204126944.db2.gz JELQTVIMCLAOSZ-SFHVURJKSA-N 0 0 395.422 3.718 50 30 GHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005931417 204157683 /nfs/dbraw/zinc/15/76/83/204157683.db2.gz ZGOMWVPFIFNXRE-XHDPSFHLSA-N 0 0 382.489 3.620 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(CC)c1C ZINC000005526074 204138048 /nfs/dbraw/zinc/13/80/48/204138048.db2.gz VFXHHRRSLXURAZ-HXUWFJFHSA-N 0 0 385.508 3.687 50 30 GHEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(F)cc2)c(O)c1 ZINC000005643975 204144942 /nfs/dbraw/zinc/14/49/42/204144942.db2.gz ZGIJSKIHSUOPQA-CIAFOILYSA-N 0 0 385.468 3.807 50 30 GHEARN COc1ccc(C(=O)Nc2cc(C#N)c3sc4ccccc4n3c2=O)cc1 ZINC000006721278 204194225 /nfs/dbraw/zinc/19/42/25/204194225.db2.gz FYYFWXVGFKIAGE-UHFFFAOYSA-N 0 0 375.409 3.647 50 30 GHEARN CCc1ccc2nc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)sc2c1 ZINC000006908062 204222855 /nfs/dbraw/zinc/22/28/55/204222855.db2.gz RRMHEJZFLFKEIQ-UHFFFAOYSA-N 0 0 380.473 3.607 50 30 GHEARN CCOC(=O)c1sc(N)c(C#N)c1COc1ccc([N+](=O)[O-])cc1Cl ZINC000007016437 204231037 /nfs/dbraw/zinc/23/10/37/204231037.db2.gz VDMSQZJGMIEJIE-UHFFFAOYSA-N 0 0 381.797 3.519 50 30 GHEARN COc1cc(C(=O)OCc2ccc(C#N)cc2)cc(OC)c1Br ZINC000007269339 204237508 /nfs/dbraw/zinc/23/75/08/204237508.db2.gz AEACNZLAYPOAIO-UHFFFAOYSA-N 0 0 376.206 3.695 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)NCc1nnc2ccccn21 ZINC000007718051 204247099 /nfs/dbraw/zinc/24/70/99/204247099.db2.gz YYRSBNFAEVBPQV-UHFFFAOYSA-N 0 0 385.452 3.682 50 30 GHEARN N#Cc1ccccc1CS(=O)(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000008945383 204293753 /nfs/dbraw/zinc/29/37/53/204293753.db2.gz KTFBYBGBLKRIHF-UHFFFAOYSA-N 0 0 398.484 3.562 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C/c1cccnc1 ZINC000008993343 204295652 /nfs/dbraw/zinc/29/56/52/204295652.db2.gz NUVCYFJDXWQRTD-CPNJWEJPSA-N 0 0 376.437 3.510 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008996151 204296230 /nfs/dbraw/zinc/29/62/30/204296230.db2.gz MLCGJDGZXXPGHY-SFHVURJKSA-N 0 0 390.395 3.726 50 30 GHEARN N#Cc1ccc(OCC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1 ZINC000008315607 204272141 /nfs/dbraw/zinc/27/21/41/204272141.db2.gz JJJHZVXDWIELAT-UHFFFAOYSA-N 0 0 378.428 3.637 50 30 GHEARN Cc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)s1 ZINC000011514059 204346078 /nfs/dbraw/zinc/34/60/78/204346078.db2.gz LSOZGHHMMWYHON-UHFFFAOYSA-N 0 0 398.513 3.928 50 30 GHEARN Cc1nnc(Sc2nc3sc4c(c3c(N)n2)CC[C@@H](C)C4)c(C#N)c1C ZINC000012528026 204418512 /nfs/dbraw/zinc/41/85/12/204418512.db2.gz RKYBDVLNEJCJON-MRVPVSSYSA-N 0 0 382.518 3.828 50 30 GHEARN COc1ccc(C[C@H]2S/C(=N\N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000018209403 204618118 /nfs/dbraw/zinc/61/81/18/204618118.db2.gz ZDVUJQLOGKMRJM-MTEVNVADSA-N 0 0 387.892 3.903 50 30 GHEARN Cc1nc(C2CC2)nc(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)c1C#N ZINC000037170587 205022928 /nfs/dbraw/zinc/02/29/28/205022928.db2.gz IHVXPWNZPJOWCL-ZDUSSCGKSA-N 0 0 384.480 3.812 50 30 GHEARN CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)OCc1cn2ccccc2c1C#N ZINC000040040081 205047588 /nfs/dbraw/zinc/04/75/88/205047588.db2.gz BDCFZMRLWMFPDM-JOCHJYFZSA-N 0 0 385.423 3.818 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)Cc1cccc(Cl)c1 ZINC000040113004 205054628 /nfs/dbraw/zinc/05/46/28/205054628.db2.gz XKWPGZVOZXRSCT-CYBMUJFWSA-N 0 0 395.894 3.551 50 30 GHEARN Cc1ccc2c(ncc(C(=O)N3CCCC3)c2Nc2ccc(F)c(C#N)c2)n1 ZINC000049004649 205123813 /nfs/dbraw/zinc/12/38/13/205123813.db2.gz KTDWEWZLEVZMGA-UHFFFAOYSA-N 0 0 375.407 3.929 50 30 GHEARN N#Cc1cccc(Cn2c3ccsc3c(=O)n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000067258338 205242789 /nfs/dbraw/zinc/24/27/89/205242789.db2.gz MEKPSZFSQRGYDT-UHFFFAOYSA-N 0 0 393.855 3.787 50 30 GHEARN N#Cc1cnn(C(=O)c2ccc(CSc3nc4ccccc4s3)cc2)c1N ZINC000069460880 205277100 /nfs/dbraw/zinc/27/71/00/205277100.db2.gz GGWLKZPPZMWALH-UHFFFAOYSA-N 0 0 391.481 3.927 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cn1 ZINC000077340638 205358435 /nfs/dbraw/zinc/35/84/35/205358435.db2.gz UWNWABSIPJDBQM-INIZCTEOSA-N 0 0 375.407 3.502 50 30 GHEARN N#Cc1c(N)sc2c1CCN(C(=O)[C@@H](OC1CCCC1)c1ccccc1)C2 ZINC000134628917 205692341 /nfs/dbraw/zinc/69/23/41/205692341.db2.gz RCAMBPQBGBVEBL-IBGZPJMESA-N 0 0 381.501 3.787 50 30 GHEARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccccc1C#N ZINC000006913582 205782176 /nfs/dbraw/zinc/78/21/76/205782176.db2.gz CRTXKRJHYMTPAE-GFCCVEGCSA-N 0 0 381.436 3.612 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3ccccn3)C12 ZINC000005374031 205766300 /nfs/dbraw/zinc/76/63/00/205766300.db2.gz OOWTUOBQSNFQCP-LJQANCHMSA-N 0 0 389.484 3.987 50 30 GHEARN N#Cc1ccc(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000005569970 205770384 /nfs/dbraw/zinc/77/03/84/205770384.db2.gz FSOGQQKCOOZWPD-UHFFFAOYSA-N 0 0 396.402 3.711 50 30 GHEARN COc1cc(OC)c2ncc(C#N)c(N[C@@H](C)Cc3c(C)nn(C)c3C)c2c1 ZINC000225541473 206055229 /nfs/dbraw/zinc/05/52/29/206055229.db2.gz WSIDYKDDYLWCLM-LBPRGKRZSA-N 0 0 379.464 3.517 50 30 GHEARN C[C@H](c1ccc2c(c1)OCCCO2)n1ccnc1-c1ccc(C#CCO)s1 ZINC000077302518 206210759 /nfs/dbraw/zinc/21/07/59/206210759.db2.gz YJMANMGZNUZTLE-OAHLLOKOSA-N 0 0 380.469 3.726 50 30 GHEARN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccco2)C1=O ZINC000000694260 220454267 /nfs/dbraw/zinc/45/42/67/220454267.db2.gz VKVFWLIGSRKUMS-GDNBJRDFSA-N 0 0 388.217 3.919 50 30 GHEARN CC(C)(C)c1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000070929190 136165372 /nfs/dbraw/zinc/16/53/72/136165372.db2.gz SPVRHDXZZBBCQJ-UHFFFAOYSA-N 0 0 376.504 3.897 50 30 GHEARN COc1c(F)cc(CN2CC(=O)N(c3ccccc3C#N)C[C@H]2C)cc1Cl ZINC000082114349 136173801 /nfs/dbraw/zinc/17/38/01/136173801.db2.gz JLXQLHYDTRUIQF-CYBMUJFWSA-N 0 0 387.842 3.597 50 30 GHEARN N#Cc1ccnc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C2CC2)C3)c1 ZINC000095387233 136178644 /nfs/dbraw/zinc/17/86/44/136178644.db2.gz WSGQQSMQSYXIQV-OAQYLSRUSA-N 0 0 386.499 3.718 50 30 GHEARN N#Cc1cccnc1N1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 ZINC000095510076 136180345 /nfs/dbraw/zinc/18/03/45/136180345.db2.gz BTONQOOXLYMCBM-UHFFFAOYSA-N 0 0 382.895 3.920 50 30 GHEARN Cc1cc(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)nc2ccccc12 ZINC000174585213 136199939 /nfs/dbraw/zinc/19/99/39/136199939.db2.gz XTEFJRWDGMZKRS-UHFFFAOYSA-N 0 0 386.455 3.628 50 30 GHEARN Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1 ZINC000011882073 534082712 /nfs/dbraw/zinc/08/27/12/534082712.db2.gz OBNFAHZKOGTWNU-JOCHJYFZSA-N 0 0 386.495 3.922 50 30 GHEARN COC(=O)c1ccc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc1 ZINC000217635744 534243861 /nfs/dbraw/zinc/24/38/61/534243861.db2.gz WSRSZHQBXMKXDL-OAHLLOKOSA-N 0 0 378.380 3.783 50 30 biogenic GHEARN COc1ccc(Br)cc1/C=N\N1CCN(c2ccc(C)cc2)CC1 ZINC000015685131 518145236 /nfs/dbraw/zinc/14/52/36/518145236.db2.gz FFASZEXIKCJIQN-STZFKDTASA-N 0 0 388.309 3.922 50 30 GHEARN C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccc(C)o2)cc1 ZINC000017081273 518450321 /nfs/dbraw/zinc/45/03/21/518450321.db2.gz ZXPCKOZBAPCQHY-JCMHNJIXSA-N 0 0 397.456 3.543 50 30 GHEARN C=C(C)Cn1c(C(=O)NC[C@@H]2CCCO2)cc2sc(Br)cc21 ZINC000037543698 518638056 /nfs/dbraw/zinc/63/80/56/518638056.db2.gz VCSNZGJZYYNPME-NSHDSACASA-N 0 0 383.311 3.950 50 30 GHEARN C=C(Cl)CSc1nnc(CCNC(=O)C2CCC2)n1-c1ccc(F)cc1 ZINC000299772841 518650809 /nfs/dbraw/zinc/65/08/09/518650809.db2.gz BDWZILQCUYFWKK-UHFFFAOYSA-N 0 0 394.903 3.710 50 30 GHEARN C=CCN(C(=O)CCNc1ccccc1[N+](=O)[O-])c1nc2c(s1)CCCC2 ZINC000022475932 518729796 /nfs/dbraw/zinc/72/97/96/518729796.db2.gz ALIVPPLVCWYDEK-UHFFFAOYSA-N 0 0 386.477 3.951 50 30 GHEARN C=CCN(C(=O)Cc1ccc(-n2cccn2)cc1)c1nc2c(s1)CCCC2 ZINC000040129722 518733751 /nfs/dbraw/zinc/73/37/51/518733751.db2.gz QAARWDJHLWBFAA-UHFFFAOYSA-N 0 0 378.501 3.969 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc3c(c(Br)c2)OCO3)SC1=S ZINC000096663127 518832791 /nfs/dbraw/zinc/83/27/91/518832791.db2.gz MWWNXKNVIALLIY-IZZDOVSWSA-N 0 0 384.276 3.565 50 30 GHEARN C=CCOc1ccccc1CN(CC)C(=O)C[C@@H]1c2ccccc2N(C)C1=O ZINC000055385609 519067927 /nfs/dbraw/zinc/06/79/27/519067927.db2.gz ZLTFGZQSKDQQCI-LJQANCHMSA-N 0 0 378.472 3.750 50 30 GHEARN C=CCc1cc(C(=O)NCCOc2ccc(Cl)cc2)cc(OC)c1OC ZINC000032841654 519128086 /nfs/dbraw/zinc/12/80/86/519128086.db2.gz JUIYGQRMRPLDNX-UHFFFAOYSA-N 0 0 375.852 3.895 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2C)nnc1-c1cccnc1 ZINC000035655252 519217227 /nfs/dbraw/zinc/21/72/27/519217227.db2.gz GCWCMCMKHRDJNZ-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc(C)c(C)c2c1=O ZINC000000628427 519221849 /nfs/dbraw/zinc/22/18/49/519221849.db2.gz PWZHFQYUFBKCQT-UHFFFAOYSA-N 0 0 385.514 3.992 50 30 GHEARN CC(=O)C(=CN=S(C)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000013466274 519352920 /nfs/dbraw/zinc/35/29/20/519352920.db2.gz JMBUBTKFENYUNO-JYFCICGUSA-N 0 0 397.905 3.701 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1 ZINC000009220421 519828894 /nfs/dbraw/zinc/82/88/94/519828894.db2.gz JJDOGLJFZGTVIA-FQEVSTJZSA-N 0 0 381.436 3.805 50 30 GHEARN CCCCCCCCS(=O)(=O)NCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103013522 520045320 /nfs/dbraw/zinc/04/53/20/520045320.db2.gz SYKUISRKQSBNJX-UHFFFAOYSA-N 0 0 394.459 3.924 50 30 GHEARN CCN=C(Nc1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000027530942 520203435 /nfs/dbraw/zinc/20/34/35/520203435.db2.gz XVTPFFINXBOUBI-QGZVFWFLSA-N 0 0 383.473 3.548 50 30 GHEARN CCCOC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1 ZINC000005009242 520226800 /nfs/dbraw/zinc/22/68/00/520226800.db2.gz IZWZNPWRMWJNCR-UHFFFAOYSA-N 0 0 393.468 3.580 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(O)cc1Cl ZINC000019973768 520496510 /nfs/dbraw/zinc/49/65/10/520496510.db2.gz STIHTQTWKMXRNW-GOSISDBHSA-N 0 0 391.851 3.585 50 30 GHEARN CC1(C)Cc2c(sc3[nH]c(NN=Cc4ccc(Cl)cc4)nc(=O)c23)CO1 ZINC000017057056 520577819 /nfs/dbraw/zinc/57/78/19/520577819.db2.gz NZWSFZHBHRMSQW-DNTJNYDQSA-N 0 0 388.880 3.935 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000020028886 520792499 /nfs/dbraw/zinc/79/24/99/520792499.db2.gz MNGJLQLONYJMGD-JOCHJYFZSA-N 0 0 393.531 3.733 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1 ZINC000013843792 521512576 /nfs/dbraw/zinc/51/25/76/521512576.db2.gz IPIHFEXEEPDPNR-SZVONTKZSA-N 0 0 396.490 3.568 50 30 GHEARN CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000096610688 521516248 /nfs/dbraw/zinc/51/62/48/521516248.db2.gz PHIIFJOOLYBSLN-UCEMORSKSA-N 0 0 382.441 3.803 50 30 GHEARN CN(C)c1ccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1 ZINC000002350305 522136651 /nfs/dbraw/zinc/13/66/51/522136651.db2.gz PJCPIQSVVDZZQK-PCLIKHOPSA-N 0 0 398.466 3.924 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1 ZINC000019856879 522882768 /nfs/dbraw/zinc/88/27/68/522882768.db2.gz BIWIUQSKGJADSR-YCRPNKLZSA-N 0 0 393.439 3.823 50 30 GHEARN COc1cc([C@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000915051 522956808 /nfs/dbraw/zinc/95/68/08/522956808.db2.gz UOFFBFGRHNHYBT-NRFANRHFSA-N 0 0 390.443 3.744 50 30 GHEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccccc3C)C(C)=O)n2C)cc1 ZINC000001241215 523256638 /nfs/dbraw/zinc/25/66/38/523256638.db2.gz BURIFMLEAANIRS-FCDQGJHFSA-N 0 0 395.488 3.906 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c(OC)c1 ZINC000020624791 523421054 /nfs/dbraw/zinc/42/10/54/523421054.db2.gz BAOXFNGOHXVGSA-JAIQZWGSSA-N 0 0 381.428 3.621 50 30 GHEARN COc1ccc(Br)cc1/C=C\C(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000096920141 523491472 /nfs/dbraw/zinc/49/14/72/523491472.db2.gz VOYXGNKPQBKGKG-DJWKRKHSSA-N 0 0 388.217 3.685 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(O)c1 ZINC000013482357 523668800 /nfs/dbraw/zinc/66/88/00/523668800.db2.gz ACTWUIQIPUOVDZ-CCMJGWDWSA-N 0 0 378.428 3.623 50 30 GHEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020719396 524131100 /nfs/dbraw/zinc/13/11/00/524131100.db2.gz XEIDPQDNCQZQQV-XIKOKIGWSA-N 0 0 378.388 3.651 50 30 GHEARN Cc1ccc(C2(c3ccc(C)cc3O)OS(=O)(=O)c3ccccc32)c(O)c1 ZINC000084403383 524229453 /nfs/dbraw/zinc/22/94/53/524229453.db2.gz IDZSDOZKMHWZGH-UHFFFAOYSA-N 0 0 382.437 3.725 50 30 GHEARN COc1ccc(OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)c([N+](=O)[O-])c1 ZINC000007035411 524927930 /nfs/dbraw/zinc/92/79/30/524927930.db2.gz CRXTVWFTKBCWEV-UHFFFAOYSA-N 0 0 383.404 3.546 50 30 GHEARN COc1ccc2nc(/C=C3/S/C(=N/c4nccs4)N(C)C3=O)ccc2c1 ZINC000101502238 525659875 /nfs/dbraw/zinc/65/98/75/525659875.db2.gz CTRNCOVSXAIXMD-REFVHMSQSA-N 0 0 382.470 3.934 50 30 GHEARN N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1 ZINC000004987491 526452289 /nfs/dbraw/zinc/45/22/89/526452289.db2.gz JDXHSLPFOBGWII-UHFFFAOYSA-N 0 0 382.420 3.915 50 30 GHEARN N=C(NOC(=O)Nc1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1 ZINC000013466374 526803561 /nfs/dbraw/zinc/80/35/61/526803561.db2.gz UQOGTXBGQDHFMY-AWEZNQCLSA-N 0 0 382.203 3.654 50 30 GHEARN O=C1Nc2cc3c(cc2C1=NNCc1ccc(Cl)cc1Cl)OCCO3 ZINC000036398205 527515079 /nfs/dbraw/zinc/51/50/79/527515079.db2.gz HEINGHDJOVDHDL-UHFFFAOYSA-N 0 0 378.215 3.860 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2C)cc1 ZINC000046129358 570211159 /nfs/dbraw/zinc/21/11/59/570211159.db2.gz HYGYZYIUZOEZKT-IBGZPJMESA-N 0 0 381.476 3.771 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(OC)c2)cc1 ZINC000046129603 570211180 /nfs/dbraw/zinc/21/11/80/570211180.db2.gz CFKWPYCWZMLRMR-FQEVSTJZSA-N 0 0 381.476 3.635 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccnc1 ZINC000008471814 570220983 /nfs/dbraw/zinc/22/09/83/570220983.db2.gz SVNNXWWTBBFKAH-HNNXBMFYSA-N 0 0 391.500 3.596 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1 ZINC000000974277 570232582 /nfs/dbraw/zinc/23/25/82/570232582.db2.gz AUTHIGPVRCOTLD-XFPJRNFQSA-N 0 0 392.455 3.926 50 30 GHEARN CNC(=S)N/N=C/c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000000980737 570232978 /nfs/dbraw/zinc/23/29/78/570232978.db2.gz XCRXGEWZCDWPKR-ZVBGSRNCSA-N 0 0 398.366 3.834 50 30 GHEARN COc1ccc(OC)c(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)c1 ZINC000001004812 570234840 /nfs/dbraw/zinc/23/48/40/570234840.db2.gz JPKOUNHPGLHONL-SRZZPIQSSA-N 0 0 383.473 3.545 50 30 GHEARN C=C(C)CN(CC)C(=O)c1sc2ncnc(N[C@@H](CC)COC)c2c1C ZINC000012038802 570235005 /nfs/dbraw/zinc/23/50/05/570235005.db2.gz JBUXHQXKHBTWRE-AWEZNQCLSA-N 0 0 376.526 3.875 50 30 GHEARN C=CCOc1cccc(C(=O)N2CCC[C@H](Nc3ccc4c(c3)OCCO4)C2)c1 ZINC000012307886 570236423 /nfs/dbraw/zinc/23/64/23/570236423.db2.gz JSANVVNCBULUEX-IBGZPJMESA-N 0 0 394.471 3.739 50 30 GHEARN N#Cc1ccc(OC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1 ZINC000001470943 570236585 /nfs/dbraw/zinc/23/65/85/570236585.db2.gz FOUQKZNNBVUMLH-INIZCTEOSA-N 0 0 384.697 3.988 50 30 GHEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(OC)c1OC ZINC000001087514 570241317 /nfs/dbraw/zinc/24/13/17/570241317.db2.gz SHZGOLGHZOUANR-UHFFFAOYSA-N 0 0 384.428 3.840 50 30 GHEARN N#Cc1c(F)cccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000026021123 570241729 /nfs/dbraw/zinc/24/17/29/570241729.db2.gz JCHSQBHITZFFSE-UHFFFAOYSA-N 0 0 377.341 3.679 50 30 GHEARN CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 ZINC000020366593 570253519 /nfs/dbraw/zinc/25/35/19/570253519.db2.gz GOUNNPACDUUKKR-AWEZNQCLSA-N 0 0 383.341 3.899 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000001197560 570257282 /nfs/dbraw/zinc/25/72/82/570257282.db2.gz RXGGSEUHWTXBGV-HXUWFJFHSA-N 0 0 385.460 3.625 50 30 GHEARN C=CCn1c(S[C@H](CC)C(=O)OC)nc2sc3c(c2c1=O)CCCCC3 ZINC000012862094 570268219 /nfs/dbraw/zinc/26/82/19/570268219.db2.gz IWVUIMCELPNWOZ-CYBMUJFWSA-N 0 0 392.546 3.957 50 30 GHEARN CCOC(=O)NC(NCCc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000020841562 570281883 /nfs/dbraw/zinc/28/18/83/570281883.db2.gz JPGCARRWCMWTCC-UHFFFAOYSA-N 0 0 376.272 3.525 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCCSc2ccccc21 ZINC000024904347 570335987 /nfs/dbraw/zinc/33/59/87/570335987.db2.gz KUPXAVGNEISTEQ-UHFFFAOYSA-N 0 0 391.500 3.679 50 30 GHEARN CC(C)c1ccc(C[C@@H]2SC(NN=Cc3ccc([N+](=O)[O-])cc3)=NC2=O)cc1 ZINC000006257024 570350679 /nfs/dbraw/zinc/35/06/79/570350679.db2.gz DTIKKWQSTMNAHI-IUOVYFEOSA-N 0 0 396.472 3.882 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000004934932 570373716 /nfs/dbraw/zinc/37/37/16/570373716.db2.gz GOEHRYBRCFHAFZ-FJWAFCRKSA-N 0 0 397.500 3.866 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1OC ZINC000012970190 570374550 /nfs/dbraw/zinc/37/45/50/570374550.db2.gz LIKJOGFLTBTPGN-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN Cc1cccc(C(=N)NOC(=O)COc2ccc(Br)cc2Cl)c1 ZINC000004723216 570397722 /nfs/dbraw/zinc/39/77/22/570397722.db2.gz ONTRYXMJUPDZIP-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN CN(CC#N)Cn1nc(Cc2cccs2)n(CCc2ccccc2)c1=S ZINC000062581144 570670783 /nfs/dbraw/zinc/67/07/83/570670783.db2.gz UYSREOVSYONAHO-UHFFFAOYSA-N 0 0 383.546 3.722 50 30 GHEARN N#Cc1ccccc1OCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013734201 570673000 /nfs/dbraw/zinc/67/30/00/570673000.db2.gz GQJPTMKSSZZTGY-UHFFFAOYSA-N 0 0 378.501 3.759 50 30 GHEARN O=C1c2ccccc2C(=O)C(N2CCN(c3cccc(Cl)c3)CC2)=C1Cl ZINC000000976718 570742136 /nfs/dbraw/zinc/74/21/36/570742136.db2.gz HUKWONZDEMSPMV-UHFFFAOYSA-N 0 0 387.266 3.992 50 30 GHEARN N#Cc1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1 ZINC000001137766 570756674 /nfs/dbraw/zinc/75/66/74/570756674.db2.gz UIDTYYKDUCFRBQ-UHFFFAOYSA-N 0 0 379.769 3.591 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196969 570808933 /nfs/dbraw/zinc/80/89/33/570808933.db2.gz LGZNPSPXOMMPHM-HWPZZCPQSA-N 0 0 379.441 3.841 50 30 GHEARN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C1 ZINC000018222044 570811186 /nfs/dbraw/zinc/81/11/86/570811186.db2.gz RQLLVSNAMTWVIM-WJWGPLDTSA-N 0 0 384.308 3.843 50 30 GHEARN COc1cc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)ccc1O ZINC000004693718 570839222 /nfs/dbraw/zinc/83/92/22/570839222.db2.gz DOIHJWJSUBZXJT-SRZZPIQSSA-N 0 0 394.822 3.605 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC(C)C)cc1 ZINC000032828625 570842327 /nfs/dbraw/zinc/84/23/27/570842327.db2.gz YRVRFFCPIJYYAX-GOSISDBHSA-N 0 0 380.473 3.797 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000019138498 570852597 /nfs/dbraw/zinc/85/25/97/570852597.db2.gz LTSLEDCOTUMLEE-AZUAARDMSA-N 0 0 377.440 3.752 50 30 GHEARN N#Cc1cc([N+](=O)[O-])cnc1NCC1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000032853502 570854580 /nfs/dbraw/zinc/85/45/80/570854580.db2.gz WSBZSTYMJZTASE-UHFFFAOYSA-N 0 0 380.404 3.557 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000103026430 570874034 /nfs/dbraw/zinc/87/40/34/570874034.db2.gz RZBONVFTQSIPER-PTPABZONSA-N 0 0 398.509 3.842 50 30 GHEARN C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCCOC)=C1C ZINC000007551016 570879344 /nfs/dbraw/zinc/87/93/44/570879344.db2.gz IZPUKXNSSYVVTG-INIZCTEOSA-N 0 0 399.274 3.709 50 30 GHEARN CCNC(=S)NN=Cc1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000017145927 570928624 /nfs/dbraw/zinc/92/86/24/570928624.db2.gz QUAPELVKKGQLSL-UHFFFAOYSA-N 0 0 377.897 3.746 50 30 GHEARN COc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 ZINC000018209071 570951726 /nfs/dbraw/zinc/95/17/26/570951726.db2.gz QWBLCENJPXVBGL-PPRFWAEMSA-N 0 0 381.501 3.983 50 30 GHEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000002137565 570962669 /nfs/dbraw/zinc/96/26/69/570962669.db2.gz OXTZXOOCKNLCBE-MJGOQNOKSA-N 0 0 391.515 3.945 50 30 biogenic GHEARN Fc1ccc(Nc2nc(=NN=Cc3ccco3)nc(N3CCCCC3)[nH]2)cc1 ZINC000252589706 570997807 /nfs/dbraw/zinc/99/78/07/570997807.db2.gz ANDCOOMDDOLLRM-UHFFFAOYSA-N 0 0 381.415 3.784 50 30 GHEARN C=CCc1cc(-c2c(-c3ccccc3)ncn2[C@H](C)C(N)=O)cc(OC)c1O ZINC000065411022 571000744 /nfs/dbraw/zinc/00/07/44/571000744.db2.gz XMQSINWDFNHBLB-CQSZACIVSA-N 0 0 377.444 3.706 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cccnc3)c(=O)oc2c1C ZINC000006673130 571045371 /nfs/dbraw/zinc/04/53/71/571045371.db2.gz PPDRIXJSKSVQHN-UHFFFAOYSA-N 0 0 378.428 3.941 50 30 GHEARN N#Cc1c(N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000001446743 571045502 /nfs/dbraw/zinc/04/55/02/571045502.db2.gz KDRHGVBSEFDLIQ-GFCCVEGCSA-N 0 0 384.691 3.692 50 30 GHEARN C=CCOc1c(Br)cc(CNn2c(C)n[nH]c2=S)cc1OCC ZINC000006892289 571045750 /nfs/dbraw/zinc/04/57/50/571045750.db2.gz AVHSBUHBJFUBQD-UHFFFAOYSA-N 0 0 399.314 3.719 50 30 GHEARN CCOC(=O)c1c(C)oc2c1C(=CNc1ncccn1)C(=O)c1ccccc1-2 ZINC000102955602 841870414 /nfs/dbraw/zinc/87/04/14/841870414.db2.gz OODZQONVJBPFDJ-RVDMUPIBSA-N 0 0 375.384 3.871 50 30 GHEARN N#Cc1ccc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)cc1 ZINC000003255051 862285554 /nfs/dbraw/zinc/28/55/54/862285554.db2.gz QAFJFIQUEOSHAS-UHFFFAOYSA-N 0 0 398.462 3.987 50 30 GHEARN COCCN=c1scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc[nH]1 ZINC000254554952 852763900 /nfs/dbraw/zinc/76/39/00/852763900.db2.gz LPMRJLZRFRQVFJ-UHFFFAOYSA-N 0 0 392.431 3.575 50 30 GHEARN O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccncc1 ZINC000254869793 853963418 /nfs/dbraw/zinc/96/34/18/853963418.db2.gz KKHZICBAMRTIBD-UHFFFAOYSA-N 0 0 393.244 3.689 50 30 GHEARN O=c1c(Br)c(NN=Cc2ccc(F)cc2)cnn1-c1ccccc1 ZINC000004070526 862753206 /nfs/dbraw/zinc/75/32/06/862753206.db2.gz ZRMYVOFHKPKOLF-KEBDBYFISA-N 0 0 387.212 3.580 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OCC)cc2)nnc1-c1cccnc1 ZINC000008472128 856230872 /nfs/dbraw/zinc/23/08/72/856230872.db2.gz XKPFAGHKFVVGOS-UHFFFAOYSA-N 0 0 380.473 3.900 50 30 GHEARN Cc1ccc2nc3c(c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c2c1)CCCC3 ZINC000008748898 856343007 /nfs/dbraw/zinc/34/30/07/856343007.db2.gz JKGSASLZORDQID-HSZRJFAPSA-N 0 0 393.487 3.633 50 30 GHEARN CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009328175 857639988 /nfs/dbraw/zinc/63/99/88/857639988.db2.gz ADVHBSLWJGFEOK-UHFFFAOYSA-N 0 0 392.484 3.744 50 30 GHEARN Cc1ccc(N2C(=O)C(C)(C)[C@H](N3CCOCC3)/C2=N\C2CCCCC2)cc1 ZINC000015729227 859148844 /nfs/dbraw/zinc/14/88/44/859148844.db2.gz XXORYIQESSFJTC-LWGCSBEDSA-N 0 0 383.536 3.800 50 30 GHEARN COc1ccc(C#N)cc1NC=C1c2ccccc2C(=O)N(c2ccccn2)C1=O ZINC000606442515 859836479 /nfs/dbraw/zinc/83/64/79/859836479.db2.gz QFEJSMAHTMURKP-JXAWBTAJSA-N 0 0 396.406 3.602 50 30 GHEARN C=CCC1(CC=C)CCCN1Cc1cnc(S(=O)(=O)CC)n1CCCC ZINC000012316312 859893298 /nfs/dbraw/zinc/89/32/98/859893298.db2.gz SOXDNHNWOQXKGZ-UHFFFAOYSA-N 0 0 379.570 3.964 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1cccc(Cl)c1 ZINC000002463611 860425576 /nfs/dbraw/zinc/42/55/76/860425576.db2.gz TTWYMDVGDMDVDJ-ABAIWWIYSA-N 0 0 376.865 3.718 50 30 GHEARN CCc1ccc([C@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)cc1 ZINC000020135552 860495340 /nfs/dbraw/zinc/49/53/40/860495340.db2.gz QSKUAHQEZMKQDS-MRXNPFEDSA-N 0 0 387.386 3.772 50 30 GHEARN COC(=O)c1ccc(N=C2S/C(=C/c3cc(C)n(C)c3C)C(=O)N2C)cc1 ZINC000252625556 882111207 /nfs/dbraw/zinc/11/12/07/882111207.db2.gz QMORSIQLIJBOBO-UQZIKHPZSA-N 0 0 383.473 3.662 50 30 GHEARN N#Cc1ccc(Cn2cnc3c4cc(Br)ccc4[nH]c3c2=O)cc1 ZINC000002292066 871944636 /nfs/dbraw/zinc/94/46/36/871944636.db2.gz QSUIVPDUKOHQPX-UHFFFAOYSA-N 0 0 379.217 3.560 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc([N+](=O)[O-])s1 ZINC000102446356 893129278 /nfs/dbraw/zinc/12/92/78/893129278.db2.gz BJMUSPKBATTWDT-MHWRWJLKSA-N 0 0 386.429 3.694 50 30 GHEARN Cc1nn(Cc2cc(-c3ccc(Cl)cc3Cl)no2)c(=O)c(C#N)c1C ZINC000022187930 900195350 /nfs/dbraw/zinc/19/53/50/900195350.db2.gz JVJREHHRWJRRNW-UHFFFAOYSA-N 0 0 375.215 3.742 50 30 GHEARN N#Cc1nc(-c2ccccc2F)oc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000027750385 900345468 /nfs/dbraw/zinc/34/54/68/900345468.db2.gz UXGVOQLDBKUWBC-HXUWFJFHSA-N 0 0 392.434 3.838 50 30 GHEARN N#Cc1ccc(NC(=O)N2CCC([C@@H](O)CCc3ccccc3)CC2)c(F)c1 ZINC000096164928 901854310 /nfs/dbraw/zinc/85/43/10/901854310.db2.gz IDFHQFAAZSLKLV-NRFANRHFSA-N 0 0 381.451 3.935 50 30 GHEARN COc1ccc(/C=C2/CSC/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000048532157 903756657 /nfs/dbraw/zinc/75/66/57/903756657.db2.gz WRNUUUREXVLBJO-BSHIDLADSA-N 0 0 384.453 3.898 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCc1nc(C2CCCCC2)no1 ZINC000952972436 904651208 /nfs/dbraw/zinc/65/12/08/904651208.db2.gz CQZNMOXDWHEKRV-UHFFFAOYSA-N 0 0 379.460 3.940 50 30 GHEARN O=C1C(=C2CCCCCN2)C(NC2=NCCCCCC2)=NN1c1ccccc1 ZINC000104848408 904732845 /nfs/dbraw/zinc/73/28/45/904732845.db2.gz GVOKQAQSLZJZPE-CZIZESTLSA-N 0 0 379.508 3.717 50 30 GHEARN O=S(=O)(c1ccc(N=C/C(Cl)=C\c2ccccc2)cc1)N1CCOCC1 ZINC000252677859 915422361 /nfs/dbraw/zinc/42/23/61/915422361.db2.gz ADCWLERGZBIASQ-XXRMPNRHSA-N 0 0 390.892 3.690 50 30 GHEARN O=c1cc(CON=Cc2ccccc2Cl)nc2ccc(Br)cn12 ZINC000254763909 916987356 /nfs/dbraw/zinc/98/73/56/916987356.db2.gz JZVBVGNVZNQAFA-UHFFFAOYSA-N 0 0 392.640 3.661 50 30 GHEARN Cc1ccc(-c2csc3ncn(N=Cc4ccc(O)c(O)c4)c(=O)c23)cc1 ZINC000254800478 917022255 /nfs/dbraw/zinc/02/22/55/917022255.db2.gz TZYDDHCGIRLVRK-UHFFFAOYSA-N 0 0 377.425 3.727 50 30 GHEARN NC(=NOCc1ccccc1C(F)(F)F)c1ccnc(N2CCCCC2)c1 ZINC000058391726 230940990 /nfs/dbraw/zinc/94/09/90/230940990.db2.gz KTAUJXYEMYSQKK-UHFFFAOYSA-N 0 0 378.398 3.928 50 30 GHEARN N#C[C@@H]1CCCN(C(=O)c2ccc(-c3ccc(C(=O)N4CCCC4)o3)cc2)C1 ZINC000426574776 231243088 /nfs/dbraw/zinc/24/30/88/231243088.db2.gz DIVVFKVJOKHYJN-INIZCTEOSA-N 0 0 377.444 3.558 50 30 GHEARN CNC(=S)N/N=C/c1cn(CCOc2c(C)cccc2C)c2ccccc12 ZINC000009435192 529954758 /nfs/dbraw/zinc/95/47/58/529954758.db2.gz SUBSYQLTFYRVNP-YDZHTSKRSA-N 0 0 380.517 3.765 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O ZINC000013881614 203776773 /nfs/dbraw/zinc/77/67/73/203776773.db2.gz VPADJYZMTROALZ-PDGQHHTCSA-N 0 0 394.452 3.550 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccccc2OC)c1=O ZINC000002213912 203778391 /nfs/dbraw/zinc/77/83/91/203778391.db2.gz QQADOYNVPOKVTD-UHFFFAOYSA-N 0 0 397.438 3.537 50 30 GHEARN Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1 ZINC000002428586 203944379 /nfs/dbraw/zinc/94/43/79/203944379.db2.gz GDJMDNKIUMOLIR-IBGZPJMESA-N 0 0 392.484 3.577 50 30 GHEARN Cc1ccc(CNC(=O)c2ccccc2NC(=O)COc2ccc(C#N)cc2)cc1 ZINC000003361145 204002018 /nfs/dbraw/zinc/00/20/18/204002018.db2.gz JQUHTKMXYJERCM-UHFFFAOYSA-N 0 0 399.450 3.814 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@@H]1c1ccc(C)cc1 ZINC000003859507 204020703 /nfs/dbraw/zinc/02/07/03/204020703.db2.gz DIZMTCQKBOCTSY-MRXNPFEDSA-N 0 0 387.233 3.642 50 30 GHEARN C=CCn1c(NN=Cc2ccc(N(CC)CC)cc2)nc2ccccc2c1=O ZINC000004737677 204071152 /nfs/dbraw/zinc/07/11/52/204071152.db2.gz KHQHFWILRFFXNZ-XQNSMLJCSA-N 0 0 375.476 3.875 50 30 GHEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000004914959 204090662 /nfs/dbraw/zinc/09/06/62/204090662.db2.gz LXBUADYSFQVKQU-AEFFLSMTSA-N 0 0 393.414 3.617 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)c1 ZINC000004916384 204090697 /nfs/dbraw/zinc/09/06/97/204090697.db2.gz NUUVYWIQEFFOFO-CRAIPNDOSA-N 0 0 377.440 3.708 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000004914028 204091269 /nfs/dbraw/zinc/09/12/69/204091269.db2.gz KTZYEMSZQAOTPZ-IUODEOHRSA-N 0 0 383.469 3.770 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc1OC ZINC000004915427 204091334 /nfs/dbraw/zinc/09/13/34/204091334.db2.gz WOWLOOQOCPXMGG-IRXDYDNUSA-N 0 0 377.440 3.708 50 30 GHEARN COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)ccc1OCC#N ZINC000004664331 204061117 /nfs/dbraw/zinc/06/11/17/204061117.db2.gz NLNKSHWBZXATHB-OUUNKBNMSA-N 0 0 379.441 3.831 50 30 GHEARN COc1cc(OC)c(/C=N/NC(=S)Nc2ccccc2)cc1Br ZINC000005130573 204113717 /nfs/dbraw/zinc/11/37/17/204113717.db2.gz WNNFVUIPJLHWGO-VCHYOVAHSA-N 0 0 394.294 3.787 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004987310 204100171 /nfs/dbraw/zinc/10/01/71/204100171.db2.gz KEHSQXPVQWPXFL-IAGOWNOFSA-N 0 0 377.440 3.708 50 30 GHEARN CCCN1c2ccccc2/C(=C2/S/C(=N\c3ccc(F)cc3)NC2=O)C1=O ZINC000005509122 204137162 /nfs/dbraw/zinc/13/71/62/204137162.db2.gz ASKUXLCZJHLMCI-MSUUIHNZSA-N 0 0 381.432 3.844 50 30 GHEARN C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1cccc(C#N)c1 ZINC000005626641 204143223 /nfs/dbraw/zinc/14/32/23/204143223.db2.gz RMMBZBAATDBJCB-VIFPVBQESA-N 0 0 378.215 3.631 50 30 GHEARN CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005669023 204145471 /nfs/dbraw/zinc/14/54/71/204145471.db2.gz NLQYVQIKDKJUNR-SFHVURJKSA-N 0 0 384.819 3.787 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2)cc1 ZINC000006819575 204212735 /nfs/dbraw/zinc/21/27/35/204212735.db2.gz NZTJOYZPOWEGPD-LPHOPBHVSA-N 0 0 377.440 3.708 50 30 GHEARN Cc1cc(C(F)(F)Cl)nc(SCC(=O)NCc2ccccc2)c1C#N ZINC000006400085 204177725 /nfs/dbraw/zinc/17/77/25/204177725.db2.gz OCHMHFWFRKOKHL-UHFFFAOYSA-N 0 0 381.835 3.958 50 30 GHEARN COc1ccc2c(C)cc(=NN=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)[nH]c2c1 ZINC000006912312 204223164 /nfs/dbraw/zinc/22/31/64/204223164.db2.gz NLEZAAICXSVKMB-UHFFFAOYSA-N 0 0 377.360 3.878 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2 ZINC000008995689 204296969 /nfs/dbraw/zinc/29/69/69/204296969.db2.gz JOOMRLYLEWGWID-LJQANCHMSA-N 0 0 389.407 3.547 50 30 GHEARN Cc1nc(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(C#N)c(C)c1C ZINC000008190474 204265655 /nfs/dbraw/zinc/26/56/55/204265655.db2.gz KRZLDQWZFPIHGX-HNNXBMFYSA-N 0 0 397.500 3.619 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000008565365 204279148 /nfs/dbraw/zinc/27/91/48/204279148.db2.gz HWNLPFWHQYQDDJ-OAHLLOKOSA-N 0 0 383.448 3.752 50 30 GHEARN CCc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000009110129 204299848 /nfs/dbraw/zinc/29/98/48/204299848.db2.gz JWPXIVWVMGMUSJ-PKOBYXMFSA-N 0 0 388.467 3.724 50 30 GHEARN Cc1cccc(-n2ncc3c2CCC[C@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C ZINC000012050931 204369058 /nfs/dbraw/zinc/36/90/58/204369058.db2.gz ASUISYYBZOLSAY-GOSISDBHSA-N 0 0 393.487 3.635 50 30 GHEARN N#Cc1ccc(OCCOC(=O)CCc2ncc(-c3ccccc3F)o2)cc1 ZINC000012278580 204388884 /nfs/dbraw/zinc/38/88/84/204388884.db2.gz NSWKVLLEVURLQX-UHFFFAOYSA-N 0 0 380.375 3.907 50 30 GHEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCC2 ZINC000013144315 204484506 /nfs/dbraw/zinc/48/45/06/204484506.db2.gz APIUJQLXJPJERX-UHFFFAOYSA-N 0 0 388.515 3.603 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc1 ZINC000018219434 204618068 /nfs/dbraw/zinc/61/80/68/204618068.db2.gz HBALTVPIPPKPKC-DJJJIMSYSA-N 0 0 378.457 3.764 50 30 GHEARN N#Cc1c(F)cccc1NCCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 ZINC000047332766 205109945 /nfs/dbraw/zinc/10/99/45/205109945.db2.gz YIKAVHOLODGXNP-UHFFFAOYSA-N 0 0 389.434 3.602 50 30 GHEARN COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000058214259 205169485 /nfs/dbraw/zinc/16/94/85/205169485.db2.gz SUCDBKFGVADEQI-MRXNPFEDSA-N 0 0 377.227 3.851 50 30 GHEARN C[C@H]1CN(C(=O)c2ccc(CNc3c(F)cc(C#N)cc3F)cc2)C[C@H](C)O1 ZINC000060320168 205179775 /nfs/dbraw/zinc/17/97/75/205179775.db2.gz SSLVLAVIFGQQIJ-KBPBESRZSA-N 0 0 385.414 3.698 50 30 GHEARN CCOc1cc(-c2cc(-c3ccc(O)c(OC)c3)nc(N)c2C#N)ccc1O ZINC000067982946 205271105 /nfs/dbraw/zinc/27/11/05/205271105.db2.gz SPBLGZQPOFTEIG-UHFFFAOYSA-N 0 0 377.400 3.688 50 30 GHEARN Cc1nc(-c2cc(-c3cnn(-c4cccc(Cl)c4)c3)nc(N)c2C#N)c[nH]1 ZINC000071759556 205294077 /nfs/dbraw/zinc/29/40/77/205294077.db2.gz URKPHDAPKIXOLP-UHFFFAOYSA-N 0 0 375.823 3.740 50 30 GHEARN CC(C)n1cc(C#N)c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)n1 ZINC000072310525 205323231 /nfs/dbraw/zinc/32/32/31/205323231.db2.gz ORGFNVSHVCBLSD-UHFFFAOYSA-N 0 0 384.827 3.610 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC1(CC(C)C)CCCC1 ZINC000079070194 205381201 /nfs/dbraw/zinc/38/12/01/205381201.db2.gz RQLWPCYNLYHBKN-UHFFFAOYSA-N 0 0 381.524 3.873 50 30 GHEARN C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000003222919 205724427 /nfs/dbraw/zinc/72/44/27/205724427.db2.gz DCKQFQZQINRKIF-UHFFFAOYSA-N 0 0 393.578 3.998 50 30 GHEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1)CCC2 ZINC000215710557 205929213 /nfs/dbraw/zinc/92/92/13/205929213.db2.gz QIBGLYQGUVHGAL-UHFFFAOYSA-N 0 0 378.379 3.587 50 30 GHEARN N#Cc1ccc(F)c(CN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1 ZINC000026608874 206002639 /nfs/dbraw/zinc/00/26/39/206002639.db2.gz XTFYWALKGHNCRU-UHFFFAOYSA-N 0 0 391.368 3.674 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OC)c2)C1=O ZINC000004676352 206184967 /nfs/dbraw/zinc/18/49/67/206184967.db2.gz CHWSPVZUUDCGOW-UKTHLTGXSA-N 0 0 396.262 3.526 50 30 GHEARN COc1ccc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)cc1Br ZINC000096792628 533240603 /nfs/dbraw/zinc/24/06/03/533240603.db2.gz IZHQGRDYTZDBKR-WQLSENKSSA-N 0 0 393.258 3.511 50 30 GHEARN C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000014526138 136201455 /nfs/dbraw/zinc/20/14/55/136201455.db2.gz QFXHYJUQENNFJG-QGZVFWFLSA-N 0 0 388.515 3.926 50 30 GHEARN C=C(C)CN(C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000055154596 518590748 /nfs/dbraw/zinc/59/07/48/518590748.db2.gz WJMPLTZIAASQGY-UHFFFAOYSA-N 0 0 375.538 3.521 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccccc1Cl ZINC000006764547 518799120 /nfs/dbraw/zinc/79/91/20/518799120.db2.gz HMINUKGDQBGGBD-UHFFFAOYSA-N 0 0 383.835 3.984 50 30 GHEARN C=CCN(Cc1nccn1Cc1cccc(OC)c1)C(=O)c1ccccc1F ZINC000006723959 518801975 /nfs/dbraw/zinc/80/19/75/518801975.db2.gz DTOPTGARPNYIGY-UHFFFAOYSA-N 0 0 379.435 3.908 50 30 GHEARN C=CCN1C(=O)/C(=C2/SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000033286161 518828091 /nfs/dbraw/zinc/82/80/91/518828091.db2.gz YNRSVCXXYDQWLD-ISLYRVAYSA-N 0 0 392.505 3.991 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)o2)C(=O)NC1=S ZINC000013810374 518833759 /nfs/dbraw/zinc/83/37/59/518833759.db2.gz BCLGTIOBQIBUFT-PTNGSMBKSA-N 0 0 384.482 3.552 50 30 GHEARN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035870591 518930421 /nfs/dbraw/zinc/93/04/21/518930421.db2.gz GMFGPKBYBXJKBL-PZJWPPBQSA-N 0 0 381.907 3.510 50 30 GHEARN C=CCNC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21 ZINC000003284716 518943574 /nfs/dbraw/zinc/94/35/74/518943574.db2.gz HVHBAFAFXNJVPC-LJQANCHMSA-N 0 0 380.513 3.888 50 30 GHEARN C=CCn1c(CN(C)Cc2ccc3c(c2)OCO3)nnc1SCC(=C)Cl ZINC000012512181 519179256 /nfs/dbraw/zinc/17/92/56/519179256.db2.gz WJMDHAAQLJDVFX-UHFFFAOYSA-N 0 0 392.912 3.669 50 30 GHEARN C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nnc1-c1ccccc1OC ZINC000005131373 519200451 /nfs/dbraw/zinc/20/04/51/519200451.db2.gz YCFKYZHKGJDJFK-OAHLLOKOSA-N 0 0 386.521 3.633 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccnc1 ZINC000002374886 519218874 /nfs/dbraw/zinc/21/88/74/519218874.db2.gz CZMWNJAQIRRYGH-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN CC(C)(O)C#Cc1ccc(CN2CCc3nc[nH]c3[C@@H]2c2ccsc2)s1 ZINC000067773708 519331507 /nfs/dbraw/zinc/33/15/07/519331507.db2.gz ZPKUAXRXSKMUPZ-IBGZPJMESA-N 0 0 383.542 3.803 50 30 GHEARN CC(C)=NOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575454 519445733 /nfs/dbraw/zinc/44/57/33/519445733.db2.gz OMAHMPOOMZOKFV-YFKPBYRVSA-N 0 0 385.129 3.961 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1 ZINC000007645607 519807624 /nfs/dbraw/zinc/80/76/24/519807624.db2.gz STILCYWDIAYLMT-HSZRJFAPSA-N 0 0 378.472 3.806 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 ZINC000004065971 519972312 /nfs/dbraw/zinc/97/23/12/519972312.db2.gz NUMVQQDOQISCKI-NRFANRHFSA-N 0 0 383.488 3.797 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc(Cl)c1 ZINC000036559238 520270548 /nfs/dbraw/zinc/27/05/48/520270548.db2.gz UEDOCKIYFPUVCU-HNNXBMFYSA-N 0 0 394.862 3.939 50 30 GHEARN CCN(CC)C(=O)c1ccc(NCC(=O)NC2(C#N)CCCCC2)cc1Cl ZINC000032932746 520554170 /nfs/dbraw/zinc/55/41/70/520554170.db2.gz GZRPLZLRYSNOTF-UHFFFAOYSA-N 0 0 390.915 3.577 50 30 GHEARN CCOc1c(Cl)cc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC ZINC000096920180 520594230 /nfs/dbraw/zinc/59/42/30/520594230.db2.gz DUAYEGQRAWSZER-XQRVVYSFSA-N 0 0 387.819 3.974 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000019775015 520822781 /nfs/dbraw/zinc/82/27/81/520822781.db2.gz QQHIPXOLOFSKPQ-QFIPXVFZSA-N 0 0 388.467 3.835 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000066091534 521705681 /nfs/dbraw/zinc/70/56/81/521705681.db2.gz BFRIBZZQWBQSFB-QGZVFWFLSA-N 0 0 389.448 3.892 50 30 GHEARN COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1O ZINC000014020267 521938008 /nfs/dbraw/zinc/93/80/08/521938008.db2.gz GBJFFSKKOAJBQI-AATRIKPKSA-N 0 0 378.808 3.976 50 30 GHEARN COC(=O)c1ccc(/N=C/c2cnc(S(=O)(=O)c3ccccc3)s2)cc1 ZINC000100280089 521939407 /nfs/dbraw/zinc/93/94/07/521939407.db2.gz CBVKXLOLEPEJGK-YBFXNURJSA-N 0 0 386.454 3.513 50 30 GHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2OC(F)(F)F)cc1 ZINC000014190773 521974974 /nfs/dbraw/zinc/97/49/74/521974974.db2.gz UGTQBARIWUPSQV-FMIVXFBMSA-N 0 0 399.390 3.732 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000013161800 523277325 /nfs/dbraw/zinc/27/73/25/523277325.db2.gz VFSYQJGVELMWPH-IBGZPJMESA-N 0 0 383.419 3.749 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc2ccccc21 ZINC000102708504 523791677 /nfs/dbraw/zinc/79/16/77/523791677.db2.gz ONDDUOYRYXMRLM-LFVOPCPISA-N 0 0 377.396 3.501 50 30 GHEARN Cc1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc3c(c2)OCO3)c1 ZINC000035481051 524160418 /nfs/dbraw/zinc/16/04/18/524160418.db2.gz YJRNLJBFMZNZCJ-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN Cc1cc(C(F)(F)F)nn1CC(=N)NOC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000017081447 524206809 /nfs/dbraw/zinc/20/68/09/524206809.db2.gz HSYFLLQTTTUHOH-UHFFFAOYSA-N 0 0 398.429 3.632 50 30 GHEARN Cc1cc(Cl)ccc1NC(=O)CCCC(=O)[C@@H]1C/C(=N/O)CC/C1=N/O ZINC000102308863 524892946 /nfs/dbraw/zinc/89/29/46/524892946.db2.gz BNIJLZFNDIVPNP-SYEUZCDSSA-N 0 0 379.844 3.787 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000017014951 525399482 /nfs/dbraw/zinc/39/94/82/525399482.db2.gz VAGMODVMQRSINV-QVKFZJNVSA-N 0 0 390.418 3.842 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1C ZINC000032575612 525515581 /nfs/dbraw/zinc/51/55/81/525515581.db2.gz RCJKKXYVZLAQLK-NHDPSOOVSA-N 0 0 388.880 3.659 50 30 GHEARN C[C@@](C#N)(NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1)C1CC1 ZINC000022356359 525740618 /nfs/dbraw/zinc/74/06/18/525740618.db2.gz OPIVNBXLRYXIPM-SFHVURJKSA-N 0 0 380.414 3.526 50 30 GHEARN Cc1ccc(-c2nc(CON=C(N)c3cccnc3N3CCCCC3)cs2)o1 ZINC000058498112 525814647 /nfs/dbraw/zinc/81/46/47/525814647.db2.gz REVKZICOPZQNRU-UHFFFAOYSA-N 0 0 397.504 3.934 50 30 GHEARN C[C@H](Sc1ncnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036397060 526006927 /nfs/dbraw/zinc/00/69/27/526006927.db2.gz LBYNGHNWZSXIOA-SGPNVBEDSA-N 0 0 393.516 3.725 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000018067223 526268877 /nfs/dbraw/zinc/26/88/77/526268877.db2.gz JPTOJUQUOPDZRR-PKOBYXMFSA-N 0 0 381.403 3.583 50 30 GHEARN N#CC(CCc1ccccc1S(N)(=O)=O)(c1ccccc1)c1ccccc1 ZINC000077489497 526429832 /nfs/dbraw/zinc/42/98/32/526429832.db2.gz QGSFGTPJRFRDFT-UHFFFAOYSA-N 0 0 376.481 3.776 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1)C2=O)N1CCOCC1 ZINC000013777233 526442625 /nfs/dbraw/zinc/44/26/25/526442625.db2.gz ICYDGZLUSIHHDY-WQRHYEAKSA-N 0 0 385.803 3.787 50 30 GHEARN Clc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000004199412 526973978 /nfs/dbraw/zinc/97/39/78/526973978.db2.gz JWBNWPPVXAYVRN-PXLXIMEGSA-N 0 0 399.930 3.952 50 30 GHEARN O=C(CSCC#CCSCC(=O)Nc1ccccc1)Nc1ccccc1 ZINC000020523258 527014577 /nfs/dbraw/zinc/01/45/77/527014577.db2.gz ASGNQSOTPJWNFX-UHFFFAOYSA-N 0 0 384.526 3.734 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1ccc(F)cc1 ZINC000032972700 527627336 /nfs/dbraw/zinc/62/73/36/527627336.db2.gz GVFOAYHWMYHEEY-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1C ZINC000032972582 527629307 /nfs/dbraw/zinc/62/93/07/527629307.db2.gz SBVZWRLJNWAWQC-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN CCOc1ccc(C(=O)/C=C\c2ccc(OC)c(O)c2)cc1CN1CCOCC1 ZINC000096814740 528382412 /nfs/dbraw/zinc/38/24/12/528382412.db2.gz LYNAEGQJSAVXHS-DAXSKMNVSA-N 0 0 397.471 3.528 50 30 GHEARN CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000096055625 528765853 /nfs/dbraw/zinc/76/58/53/528765853.db2.gz VMNBOFPRQIBXGW-TZVNWBPESA-N 0 0 397.422 3.534 50 30 GHEARN COc1cc(C#N)ccc1OCCCC(=O)N1CCCc2cc(F)c(F)cc21 ZINC000040133335 536879444 /nfs/dbraw/zinc/87/94/44/536879444.db2.gz XAPYKPPQPUSZJA-UHFFFAOYSA-N 0 0 386.398 3.983 50 30 GHEARN CN(C)c1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)c1 ZINC000046126446 570210187 /nfs/dbraw/zinc/21/01/87/570210187.db2.gz FXOXAFXVJROIGU-UHFFFAOYSA-N 0 0 391.450 3.685 50 30 GHEARN CCc1cccc(NC(=NC(=O)c2cccc(OC)c2)NC[C@H]2CCCO2)c1 ZINC000046130806 570211683 /nfs/dbraw/zinc/21/16/83/570211683.db2.gz OXBRDLRQSMRTGD-HXUWFJFHSA-N 0 0 381.476 3.635 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc3ccccc32)nc(O)c(CC)c1=O ZINC000008828800 570224908 /nfs/dbraw/zinc/22/49/08/570224908.db2.gz NRXLVKJZGZYIER-UHFFFAOYSA-N 0 0 395.484 3.581 50 30 GHEARN O=S(=O)(/N=C/c1ccccc1O)c1ccc(/N=C/c2ccccc2O)cc1 ZINC000001045234 570238315 /nfs/dbraw/zinc/23/83/15/570238315.db2.gz FFNGRBGLGLRNOC-JFMUQQRKSA-N 0 0 380.425 3.656 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000001060749 570239351 /nfs/dbraw/zinc/23/93/51/570239351.db2.gz YFZFZTMSOIYRNK-ZKKFKWFVSA-N 0 0 397.405 3.575 50 30 GHEARN Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)cc1 ZINC000020130354 570241336 /nfs/dbraw/zinc/24/13/36/570241336.db2.gz FALYANJBKWCKGZ-FYJGNVAPSA-N 0 0 388.309 3.615 50 30 GHEARN O=S(=O)(c1ccc(/N=C/c2ccccc2O)cc1)N1CCc2ccccc21 ZINC000001085949 570241524 /nfs/dbraw/zinc/24/15/24/570241524.db2.gz XRRQFZJELBESDH-PXLXIMEGSA-N 0 0 378.453 3.894 50 30 GHEARN C=CCN(Cc1nc(-c2cccc3ccccc32)oc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000015076225 570246781 /nfs/dbraw/zinc/24/67/81/570246781.db2.gz PRVDLTMHYXFVJX-GOSISDBHSA-N 0 0 396.512 3.978 50 30 GHEARN CCOC(=O)c1cccc(NC=CC(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000001152456 570249134 /nfs/dbraw/zinc/24/91/34/570249134.db2.gz DWNJOLFRJFYOJD-MDZDMXLPSA-N 0 0 385.416 3.698 50 30 GHEARN Cc1ccc(NC(=N)c2cc(I)cc([N+](=O)[O-])c2)cc1 ZINC000020363955 570253412 /nfs/dbraw/zinc/25/34/12/570253412.db2.gz INILDPXHIVZKMM-UHFFFAOYSA-N 0 0 381.173 3.545 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] ZINC000001215316 570258619 /nfs/dbraw/zinc/25/86/19/570258619.db2.gz HMTJTBOKYRGAKG-LJQANCHMSA-N 0 0 384.432 3.823 50 30 GHEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)CSc3c[nH]c4ccccc34)C2)c1 ZINC000575612212 570337038 /nfs/dbraw/zinc/33/70/38/570337038.db2.gz JJLIOQPCQOSMDH-MRXNPFEDSA-N 0 0 392.484 3.597 50 30 GHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccccc2OC)cc1 ZINC000004904900 570361062 /nfs/dbraw/zinc/36/10/62/570361062.db2.gz HBTJOZZZNCLKKN-LZKUZYFISA-N 0 0 383.473 3.558 50 30 GHEARN CCCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1OC ZINC000016388725 570403179 /nfs/dbraw/zinc/40/31/79/570403179.db2.gz JTHMFCYUQHIIFE-WUXMJOGZSA-N 0 0 397.471 3.847 50 30 GHEARN C=CCn1c(SCc2nc(CCC)no2)nc2sc3c(c2c1=O)CCC3 ZINC000013002318 570414191 /nfs/dbraw/zinc/41/41/91/570414191.db2.gz FGRVDFLUCJRZOY-UHFFFAOYSA-N 0 0 388.518 3.761 50 30 GHEARN CCCOc1cc(Cl)c([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC ZINC000005065361 570428052 /nfs/dbraw/zinc/42/80/52/570428052.db2.gz QFDYUDSKYGMQAN-QGZVFWFLSA-N 0 0 382.913 3.909 50 30 GHEARN CC1(C)Cc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)cc2C(=O)C1 ZINC000001867601 570437887 /nfs/dbraw/zinc/43/78/87/570437887.db2.gz FYKHFCMVAKTPHH-UHFFFAOYSA-N 0 0 383.448 3.978 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 ZINC000006812994 570495035 /nfs/dbraw/zinc/49/50/35/570495035.db2.gz NPMGIUIWYAZFPD-FQEVSTJZSA-N 0 0 385.423 3.564 50 30 GHEARN C=CCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 ZINC000002485387 570544102 /nfs/dbraw/zinc/54/41/02/570544102.db2.gz QDAALDPOVSBMDQ-UHFFFAOYSA-N 0 0 379.407 3.655 50 30 GHEARN C[C@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)OCC(F)(F)F)c1 ZINC000032975223 570570305 /nfs/dbraw/zinc/57/03/05/570570305.db2.gz CINUWOGALSGQOV-LBPRGKRZSA-N 0 0 399.390 3.546 50 30 GHEARN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C/c2ccc(C)o2)C1=O ZINC000005408431 570585968 /nfs/dbraw/zinc/58/59/68/570585968.db2.gz SYDVGACMZFZQCU-LFIBNONCSA-N 0 0 397.452 3.758 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3cccc(O)c3)C12 ZINC000012408558 570663088 /nfs/dbraw/zinc/66/30/88/570663088.db2.gz BETPWRJQEJECOB-DIFFPNOSSA-N 0 0 380.429 3.816 50 30 GHEARN Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)c1 ZINC000012418541 570671318 /nfs/dbraw/zinc/67/13/18/570671318.db2.gz QCHIVRJFVRCOPK-ZHACJKMWSA-N 0 0 398.466 3.988 50 30 GHEARN CCOCCCN1COc2ccc3c(c2C1)O/C(=C\c1ccc(OC)cc1)C3=O ZINC000012442691 570677382 /nfs/dbraw/zinc/67/73/82/570677382.db2.gz AJBKOMZWRILFBE-BKUYFWCQSA-N 0 0 395.455 3.890 50 30 GHEARN CCOc1cc(C#N)c(NC(=O)Cc2ccc(OC)c(OC)c2)cc1OCC ZINC000001080806 570751248 /nfs/dbraw/zinc/75/12/48/570751248.db2.gz HXJWJIJRESGIFL-UHFFFAOYSA-N 0 0 384.432 3.554 50 30 GHEARN CC1(C)Cc2c(C#N)c(NC(=O)[C@H]3CC(=O)OC34CCCCC4)sc2CO1 ZINC000001088013 570751587 /nfs/dbraw/zinc/75/15/87/570751587.db2.gz MIKINGLNXIAYEQ-CQSZACIVSA-N 0 0 388.489 3.676 50 30 GHEARN CC(=O)OC/C=C1/[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000257357207 570785719 /nfs/dbraw/zinc/78/57/19/570785719.db2.gz MRIYXOBDEJYGIA-BMVOCYAHSA-N 0 0 388.479 3.703 50 30 GHEARN COCCCNC(Nc1ccc(C(=O)[O-])cc1)=[NH+]CC12CC3CC(CC(C3)C1)C2 ZINC000065302158 570789916 /nfs/dbraw/zinc/78/99/16/570789916.db2.gz AFBZJHNANBRMME-UHFFFAOYSA-N 0 0 399.535 3.995 50 30 GHEARN CCc1cc2c(ncnc2N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)s1 ZINC000033078366 570804891 /nfs/dbraw/zinc/80/48/91/570804891.db2.gz AGEHNRHJNNEJPS-HNNXBMFYSA-N 0 0 391.500 3.980 50 30 GHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 ZINC000032788714 570810303 /nfs/dbraw/zinc/81/03/03/570810303.db2.gz RGFFHCJBGPFEEG-OAQYLSRUSA-N 0 0 389.430 3.707 50 30 GHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4cccc(Cl)c4)c(=O)n3n2)cc1 ZINC000003649269 570880841 /nfs/dbraw/zinc/88/08/41/570880841.db2.gz ANQASYDJPDNLOJ-ATVHPVEESA-N 0 0 395.871 3.584 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2cc(Cl)c[nH]2)c1C#N ZINC000032882707 570884368 /nfs/dbraw/zinc/88/43/68/570884368.db2.gz REFPQUJIMDCBAB-UHFFFAOYSA-N 0 0 388.855 3.869 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@@H](C)[S@@](=O)CC)CC1=O ZINC000227090603 570901664 /nfs/dbraw/zinc/90/16/64/570901664.db2.gz UABMGBLIZYILDD-UGOKVWFASA-N 0 0 375.918 3.860 50 30 GHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(F)cc3)N2C1=S ZINC000004026333 570904348 /nfs/dbraw/zinc/90/43/48/570904348.db2.gz JHNUCOSZQCMLMG-AZUAARDMSA-N 0 0 391.471 3.936 50 30 biogenic GHEARN COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1Cc1ccccc1 ZINC000016729745 570908332 /nfs/dbraw/zinc/90/83/32/570908332.db2.gz DEYDREKVYKEHRN-UHFFFAOYSA-N 0 0 378.453 3.958 50 30 GHEARN CC[C@H](c1nnc(Sc2ncccc2C#N)n1-c1ccc(OC)cc1)N(C)C ZINC000032907705 570908355 /nfs/dbraw/zinc/90/83/55/570908355.db2.gz IYAPYACLUJZFEO-QGZVFWFLSA-N 0 0 394.504 3.706 50 30 GHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NC1CCCCC1 ZINC000016890300 570916657 /nfs/dbraw/zinc/91/66/57/570916657.db2.gz YWLFQNCADKBQAM-UHFFFAOYSA-N 0 0 396.516 3.605 50 30 GHEARN CC(C)Oc1cc(CN(CC(=O)Nc2cc(Cl)ccc2C#N)C2CC2)ccn1 ZINC000089887977 570918083 /nfs/dbraw/zinc/91/80/83/570918083.db2.gz YYLUREOGEKYXOI-UHFFFAOYSA-N 0 0 398.894 3.997 50 30 GHEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C\c2ccc(N3CCCCC3)cc2)cc1 ZINC000209628372 570919439 /nfs/dbraw/zinc/91/94/39/570919439.db2.gz YHBYGSQJRWMTKJ-AUWJEWJLSA-N 0 0 384.501 3.945 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OCC)c(O)c1 ZINC000012111582 570959239 /nfs/dbraw/zinc/95/92/39/570959239.db2.gz GNHXMSVHATWFPQ-FQEVSTJZSA-N 0 0 391.423 3.937 50 30 GHEARN Cc1cccc2c3nnc(N=NCc4cc5c(cc4Cl)OCO5)nc3[nH]c21 ZINC000032123351 570962667 /nfs/dbraw/zinc/96/26/67/570962667.db2.gz SWCMANYILHSBAP-SCDVKCJHSA-N 0 0 380.795 3.643 50 30 GHEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(Cl)cc1Cl ZINC000001393084 570978450 /nfs/dbraw/zinc/97/84/50/570978450.db2.gz CEECJVYSRAXUIS-SFQUDFHCSA-N 0 0 390.269 3.793 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nc3ccc(C)cc32)cc1 ZINC000016648800 570994746 /nfs/dbraw/zinc/99/47/46/570994746.db2.gz FGMWLNNQTBPYTO-UHFFFAOYSA-N 0 0 395.484 3.568 50 30 GHEARN CCCCc1ccc(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000109236792 570998260 /nfs/dbraw/zinc/99/82/60/570998260.db2.gz QBYAKQPQDGIXRD-GYHWCHFESA-N 0 0 377.488 3.786 50 30 GHEARN Cc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2ccncc2)cc1 ZINC000045939447 571000983 /nfs/dbraw/zinc/00/09/83/571000983.db2.gz FAVLZOQLGBSJOD-UHFFFAOYSA-N 0 0 387.487 3.854 50 30 GHEARN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccc(OC)cc2)cc1 ZINC000252600195 571005247 /nfs/dbraw/zinc/00/52/47/571005247.db2.gz DOKDQTPKBJWTSC-UHFFFAOYSA-N 0 0 385.423 3.963 50 30 GHEARN C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)C1 ZINC000012755633 571006840 /nfs/dbraw/zinc/00/68/40/571006840.db2.gz UQSTWRLVZWIXRW-GJZGRUSLSA-N 0 0 384.505 3.510 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCc2ccccn2)c1 ZINC000046125452 571023856 /nfs/dbraw/zinc/02/38/56/571023856.db2.gz OSWGMQYPWQYRNB-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN COc1ccc2[nH]c3c(nc(C)n(/N=C/c4ccc(SC)cc4)c3=O)c2c1 ZINC000002211644 571033047 /nfs/dbraw/zinc/03/30/47/571033047.db2.gz LDVMININVSYLKI-SRZZPIQSSA-N 0 0 378.457 3.799 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1cccc(Br)c1 ZINC000004656266 571042219 /nfs/dbraw/zinc/04/22/19/571042219.db2.gz MEHSNQJBCLYKQA-RVDMUPIBSA-N 0 0 376.206 3.542 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097996071 838488047 /nfs/dbraw/zinc/48/80/47/838488047.db2.gz BXUQDFUWNDYBQM-HJWRWDBZSA-N 0 0 387.432 3.730 50 30 GHEARN C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc([C@@H]3CC34CCCC4)n2)C1 ZINC000019885244 839871933 /nfs/dbraw/zinc/87/19/33/839871933.db2.gz CTKOPNQVWPAMNO-KRWDZBQOSA-N 0 0 378.476 3.949 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccccc1Cl ZINC000002503493 861224681 /nfs/dbraw/zinc/22/46/81/861224681.db2.gz SVVYRHSQUUDCDZ-INIZCTEOSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000003449876 862421699 /nfs/dbraw/zinc/42/16/99/862421699.db2.gz DYVIJEYMGPHOKY-CQSZACIVSA-N 0 0 390.468 3.573 50 30 GHEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002308314 855187771 /nfs/dbraw/zinc/18/77/71/855187771.db2.gz DTVLYKIWEUSYLA-QGZVFWFLSA-N 0 0 379.508 3.658 50 30 GHEARN C=CCn1c(S[C@H](CC)C(=O)NCc2ccccc2)nnc1-c1ccncc1 ZINC000008944475 856666979 /nfs/dbraw/zinc/66/69/79/856666979.db2.gz YIFXARGNXSLWQF-GOSISDBHSA-N 0 0 393.516 3.713 50 30 GHEARN C=CCN1c2ccc(NC(=O)c3cccc(OC)c3)cc2OCC(C)(C)C1=O ZINC000008958770 856674510 /nfs/dbraw/zinc/67/45/10/856674510.db2.gz MCUOKQJNARNKHP-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/c1ccccc1F ZINC000002240429 860442990 /nfs/dbraw/zinc/44/29/90/860442990.db2.gz CKUMFVACRACGSA-ZVBGSRNCSA-N 0 0 399.223 3.970 50 30 GHEARN Cc1cccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s2)c1 ZINC000008091042 863067841 /nfs/dbraw/zinc/06/78/41/863067841.db2.gz XFNLTMXFPHKLJX-KRWDZBQOSA-N 0 0 375.523 3.737 50 30 GHEARN O=C1N/C(=N\N=Cc2ccccc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000245285850 867024485 /nfs/dbraw/zinc/02/44/85/867024485.db2.gz ZAOHHVHOCJBAGZ-HNNXBMFYSA-N 0 0 388.290 3.613 50 30 GHEARN CCOC(=O)C(N=Nc1ccccc1OC)C(=O)CSc1ccc(C)cc1 ZINC000252638459 871405707 /nfs/dbraw/zinc/40/57/07/871405707.db2.gz YCXOJYAMFZRHKM-UHFFFAOYSA-N 0 0 386.473 3.696 50 30 GHEARN N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2 ZINC000012360663 898896299 /nfs/dbraw/zinc/89/62/99/898896299.db2.gz PJZHISSPYXHFJP-UHFFFAOYSA-N 0 0 378.501 3.837 50 30 GHEARN Cc1nc(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)[nH]c1C ZINC000012372020 898903465 /nfs/dbraw/zinc/90/34/65/898903465.db2.gz SEMSUSQSXJZQLD-UHFFFAOYSA-N 0 0 379.489 3.856 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000013016130 899066375 /nfs/dbraw/zinc/06/63/75/899066375.db2.gz FNLGZYFQUQCHTG-UHFFFAOYSA-N 0 0 394.456 3.542 50 30 GHEARN COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 ZINC000253471792 916034239 /nfs/dbraw/zinc/03/42/39/916034239.db2.gz ZWHCNFUCNWRONH-MSOLQXFVSA-N 0 0 393.233 3.798 50 30 GHEARN O=c1c2c(-c3ccccc3)csc2ncn1N=Cc1cccc([N+](=O)[O-])c1 ZINC000254736196 916935650 /nfs/dbraw/zinc/93/56/50/916935650.db2.gz JEBPPDWNJDDTPV-UHFFFAOYSA-N 0 0 376.397 3.915 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C(C)=O ZINC000036120242 1018048538 /nfs/dbraw/zinc/04/85/38/1018048538.db2.gz PEENKUDNTAEKCX-FQEVSTJZSA-N 0 0 398.528 3.596 50 30 GHEARN C=CCn1c(S[C@H](C)C(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944522 203774149 /nfs/dbraw/zinc/77/41/49/203774149.db2.gz LZBZJBXSJDXUNB-NEPJUHHUSA-N 0 0 376.551 3.673 50 30 GHEARN C=C(C)CSc1nn(C)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 ZINC000015839273 203777360 /nfs/dbraw/zinc/77/73/60/203777360.db2.gz IIGYNNDUPSVZNL-NRFANRHFSA-N 0 0 380.517 3.987 50 30 GHEARN CCCC(=O)C1=C(Nc2cccc(C(C)=O)c2)CC(C)(C)[C@H](C(=O)OC)C1=O ZINC000000805852 203854985 /nfs/dbraw/zinc/85/49/85/203854985.db2.gz NWJSIIDPFHJBRU-IBGZPJMESA-N 0 0 385.460 3.713 50 30 GHEARN O=S(=O)(N/N=C/c1c(F)cccc1Cl)c1ccc(Br)cc1 ZINC000002737025 203959273 /nfs/dbraw/zinc/95/92/73/203959273.db2.gz BFQMXGLJMBTZJC-CAOOACKPSA-N 0 0 391.649 3.554 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nc(-c3ccccc3)ns2)n1 ZINC000002890671 203972626 /nfs/dbraw/zinc/97/26/26/203972626.db2.gz RLAWSRCUPQIKGB-UHFFFAOYSA-N 0 0 381.486 3.819 50 30 GHEARN Cc1cc(C(F)(F)C(F)(F)C(F)(F)F)nc2sc(C(N)=O)c(N)c21 ZINC000002534303 203949389 /nfs/dbraw/zinc/94/93/89/203949389.db2.gz WECPKZKTCXTBDS-UHFFFAOYSA-N 0 0 375.269 3.575 50 30 GHEARN N#Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1Cl ZINC000002635439 203952957 /nfs/dbraw/zinc/95/29/57/203952957.db2.gz MYSIADKTSOOCOM-UHFFFAOYSA-N 0 0 390.148 3.684 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1Cl ZINC000003367390 204001125 /nfs/dbraw/zinc/00/11/25/204001125.db2.gz WPAHCYMPNCUKLH-UHFFFAOYSA-N 0 0 384.606 3.709 50 30 GHEARN COc1ccccc1N1CC(=O)C(c2nc(-c3ccc(C)cc3)cs2)=C1N ZINC000003391775 204004205 /nfs/dbraw/zinc/00/42/05/204004205.db2.gz STSWNMCMPYEWIS-UHFFFAOYSA-N 0 0 377.469 3.844 50 30 GHEARN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000004699137 204065746 /nfs/dbraw/zinc/06/57/46/204065746.db2.gz JAGWAHFLRTYVQE-VGLIXDPASA-N 0 0 375.400 3.555 50 30 GHEARN COc1ccc(Cc2c(C)nc(SCc3ccc(C#N)cc3)n(C)c2=O)cc1 ZINC000004717331 204067313 /nfs/dbraw/zinc/06/73/13/204067313.db2.gz REEZLHDGOOUXON-UHFFFAOYSA-N 0 0 391.496 3.852 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC ZINC000004913916 204090691 /nfs/dbraw/zinc/09/06/91/204090691.db2.gz JKWAXWZCSSPBMH-ZIAGYGMSSA-N 0 0 383.469 3.770 50 30 GHEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915585 204090740 /nfs/dbraw/zinc/09/07/40/204090740.db2.gz SXPOTTPDMWJTHD-ZBFHGGJFSA-N 0 0 379.387 3.559 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc1OC ZINC000004915436 204091180 /nfs/dbraw/zinc/09/11/80/204091180.db2.gz WOWLOOQOCPXMGG-IAGOWNOFSA-N 0 0 377.440 3.708 50 30 GHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000004502165 204048794 /nfs/dbraw/zinc/04/87/94/204048794.db2.gz MUFQBISYZZOICJ-QGZVFWFLSA-N 0 0 377.440 3.885 50 30 GHEARN CCC(=O)C1=C(c2ccc(C(C)(C)C)cc2)N(C(=O)CC)n2cnnc2S1 ZINC000004518330 204049920 /nfs/dbraw/zinc/04/99/20/204049920.db2.gz OOJQEFMTYGYNCC-UHFFFAOYSA-N 0 0 384.505 3.904 50 30 GHEARN COc1ccc(Br)cc1[C@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000004912430 204091451 /nfs/dbraw/zinc/09/14/51/204091451.db2.gz ZQVDRYHXBKXFAR-GFCCVEGCSA-N 0 0 378.266 3.704 50 30 GHEARN Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O ZINC000004687995 204064624 /nfs/dbraw/zinc/06/46/24/204064624.db2.gz XKTNXWFLDWGHLX-UYRXBGFRSA-N 0 0 397.475 3.862 50 30 GHEARN CO/N=C/[C@H]1c2ccccc2C(=O)N(OCc2ccc(Cl)cc2Cl)C1=O ZINC000005209489 204119209 /nfs/dbraw/zinc/11/92/09/204119209.db2.gz AVJOCMXQYKZJHM-PZEXIZOFSA-N 0 0 393.226 3.823 50 30 GHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc(Cl)c1Cl ZINC000004935919 204093756 /nfs/dbraw/zinc/09/37/56/204093756.db2.gz AYHUGVLHLFTQQJ-IEEVUCOHSA-N 0 0 394.283 3.863 50 30 GHEARN N#Cc1cccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c1 ZINC000005780380 204151339 /nfs/dbraw/zinc/15/13/39/204151339.db2.gz ANUVWAJFYHJIBE-UHFFFAOYSA-N 0 0 376.437 3.985 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 ZINC000005938490 204158455 /nfs/dbraw/zinc/15/84/55/204158455.db2.gz NAGJEPTUAIJYQU-UHFFFAOYSA-N 0 0 395.415 3.750 50 30 GHEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1c(Cl)cc(Cl)cc1Cl ZINC000006062236 204162359 /nfs/dbraw/zinc/16/23/59/204162359.db2.gz YHTSLBREMXLAKZ-FYJGNVAPSA-N 0 0 382.638 3.734 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000005445541 204131663 /nfs/dbraw/zinc/13/16/63/204131663.db2.gz FYKKKRMJSVFQLW-KRWDZBQOSA-N 0 0 387.819 3.565 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1 ZINC000005655249 204144057 /nfs/dbraw/zinc/14/40/57/204144057.db2.gz OZZVSIDHINNMDB-UHFFFAOYSA-N 0 0 384.391 3.585 50 30 GHEARN COc1ccc2c(CC(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)coc2c1 ZINC000006886662 204220122 /nfs/dbraw/zinc/22/01/22/204220122.db2.gz RSNOTKNZZKQVIZ-UHFFFAOYSA-N 0 0 398.802 3.691 50 30 GHEARN N#Cc1ccc(CSc2nnc(NC(=O)COc3ccccc3)s2)cc1 ZINC000006220904 204171296 /nfs/dbraw/zinc/17/12/96/204171296.db2.gz AIQPCFVLTCRCOT-UHFFFAOYSA-N 0 0 382.470 3.720 50 30 GHEARN Cc1c(Cl)cccc1NC(=S)NN=C1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000006604373 204185913 /nfs/dbraw/zinc/18/59/13/204185913.db2.gz WWIABUYUTWSGEB-UHFFFAOYSA-N 0 0 389.824 3.849 50 30 GHEARN C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000008691455 204283750 /nfs/dbraw/zinc/28/37/50/204283750.db2.gz HVRRYBKKUQWSHY-OEAKJJBVSA-N 0 0 391.500 3.532 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1C#N ZINC000008728515 204287573 /nfs/dbraw/zinc/28/75/73/204287573.db2.gz NZQZAZZKTMJSDT-UHFFFAOYSA-N 0 0 392.484 3.697 50 30 GHEARN N#Cc1ccsc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000008025599 204258927 /nfs/dbraw/zinc/25/89/27/204258927.db2.gz GPGCWSHQTIEIHR-UHFFFAOYSA-N 0 0 381.486 3.809 50 30 GHEARN Cc1cc2nnc(SCC(=O)Nc3sccc3C#N)n2c2ccccc12 ZINC000008346138 204273394 /nfs/dbraw/zinc/27/33/94/204273394.db2.gz UPDRYSDGFWNABI-UHFFFAOYSA-N 0 0 379.470 3.855 50 30 GHEARN CCCCCCCNC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1 ZINC000008426688 204276994 /nfs/dbraw/zinc/27/69/94/204276994.db2.gz QXVNYGOVPQWLGF-SLNYWTKHSA-N 0 0 391.537 3.733 50 30 GHEARN Cc1oc(NC(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)c(C#N)c1C ZINC000010538807 204336445 /nfs/dbraw/zinc/33/64/45/204336445.db2.gz CGGZHKFCMBNMFY-MLPAPPSSSA-N 0 0 387.442 3.505 50 30 GHEARN Cc1ccc2nc(C)c(C(=O)N3CCN([C@@H](C#N)c4ccccc4)CC3)cc2c1 ZINC000012794715 204450893 /nfs/dbraw/zinc/45/08/93/204450893.db2.gz HVYZLAIVQJBQFB-QHCPKHFHSA-N 0 0 384.483 3.874 50 30 GHEARN N#Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000018285506 204621673 /nfs/dbraw/zinc/62/16/73/204621673.db2.gz ALGCRGVDDRTVNG-MYNGYRLFSA-N 0 0 376.415 3.955 50 30 GHEARN N#Cc1cc2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2nc1N ZINC000020026618 204697170 /nfs/dbraw/zinc/69/71/70/204697170.db2.gz NCJCEZHRPGMOBV-UHFFFAOYSA-N 0 0 377.351 3.603 50 30 GHEARN N#Cc1c(SCC(N)=O)nc2c(c1-c1ccco1)CC/C2=C/c1ccco1 ZINC000032625335 204914689 /nfs/dbraw/zinc/91/46/89/204914689.db2.gz CXQILGBWABULGM-XFXZXTDPSA-N 0 0 377.425 3.870 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3ccc(Cl)nn3)sc2C1 ZINC000031795885 204905276 /nfs/dbraw/zinc/90/52/76/204905276.db2.gz QAGOPLXRPKZUJH-SECBINFHSA-N 0 0 378.910 3.919 50 30 GHEARN N#Cc1c(NC(=O)Cn2cccc(C(F)(F)F)c2=O)sc2c1CCCCC2 ZINC000031813470 204905427 /nfs/dbraw/zinc/90/54/27/204905427.db2.gz WISJGEVBFNJMAO-UHFFFAOYSA-N 0 0 395.406 3.708 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)Nc3cccc(OC(F)F)c3)CC2)cc1 ZINC000040120504 205055860 /nfs/dbraw/zinc/05/58/60/205055860.db2.gz IDWMBGBQDLJGOA-UHFFFAOYSA-N 0 0 386.402 3.509 50 30 GHEARN N#Cc1ccccc1OCc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)o1 ZINC000048167006 205114952 /nfs/dbraw/zinc/11/49/52/205114952.db2.gz KLCKALNWHDPQFM-UHFFFAOYSA-N 0 0 376.368 3.754 50 30 GHEARN Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1C ZINC000057528241 205159181 /nfs/dbraw/zinc/15/91/81/205159181.db2.gz BPXGWNHUPWOLDW-UHFFFAOYSA-N 0 0 392.846 3.691 50 30 GHEARN COc1cccc(-c2c[nH]nc2C2CCN(C(=O)c3ccccc3C#N)CC2)c1 ZINC000067654160 205251684 /nfs/dbraw/zinc/25/16/84/205251684.db2.gz FFHLSUSPZWVWCQ-UHFFFAOYSA-N 0 0 386.455 3.977 50 30 GHEARN N#Cc1ccc(N2CCOc3c(O)cc(-c4ccc(Cl)cn4)cc3C2)nc1 ZINC000067822004 205261905 /nfs/dbraw/zinc/26/19/05/205261905.db2.gz DZMOEPZGZRDUCO-UHFFFAOYSA-N 0 0 378.819 3.773 50 30 GHEARN Cc1c(C2CCCC2)nc(N)c(C#N)c1-c1cnc(NC[C@H]2CCCO2)nc1 ZINC000071750662 205290870 /nfs/dbraw/zinc/29/08/70/205290870.db2.gz FBBWARQTPBMVEV-MRXNPFEDSA-N 0 0 378.480 3.549 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@H](C)[S@@](=O)CC)CC1=O ZINC000071973610 205300555 /nfs/dbraw/zinc/30/05/55/205300555.db2.gz UABMGBLIZYILDD-FASLOSSKSA-N 0 0 375.918 3.860 50 30 in-vitro GHEARN O=C(/C=C/c1ccccc1Br)c1ccc(N2C(=O)C=CC2=O)cc1 ZINC000074941623 205357679 /nfs/dbraw/zinc/35/76/79/205357679.db2.gz RCGUGTACPVVCHU-JXMROGBWSA-N 0 0 382.213 3.775 50 30 GHEARN N#Cc1c(COC(=O)COc2cccc(Br)c2)cn2ccccc12 ZINC000014858055 205898600 /nfs/dbraw/zinc/89/86/00/205898600.db2.gz BKUBQOKLROCOQN-UHFFFAOYSA-N 0 0 385.217 3.696 50 30 GHEARN N#Cc1ccnc(N2CCN(C(=O)CCc3cccc(Cl)c3Cl)CC2)c1 ZINC000033244339 206096221 /nfs/dbraw/zinc/09/62/21/206096221.db2.gz OHRDAQITWLOAEV-UHFFFAOYSA-N 0 0 389.286 3.541 50 30 GHEARN CCc1cc(C#N)ccc1NC(=O)NCc1ccc(C(=O)N2CCCC2)cc1 ZINC000299794888 206192632 /nfs/dbraw/zinc/19/26/32/206192632.db2.gz KNHJFUBRPLXNEQ-UHFFFAOYSA-N 0 0 376.460 3.678 50 30 GHEARN COc1ccc(C(=O)N2CCCS/C2=N\CCc2ccccc2)cc1[N+](=O)[O-] ZINC000003406453 533295104 /nfs/dbraw/zinc/29/51/04/533295104.db2.gz RKEXOYXVKZFSAN-MRCUWXFGSA-N 0 0 399.472 3.781 50 30 GHEARN CO[C@@H]1CCN(c2ccc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)C1 ZINC000206768009 533421030 /nfs/dbraw/zinc/42/10/30/533421030.db2.gz LMXLQPKISBPJKD-JOCHJYFZSA-N 0 0 389.499 3.609 50 30 GHEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)NCc2ccccc2F)CC1 ZINC000064473495 136156756 /nfs/dbraw/zinc/15/67/56/136156756.db2.gz KCIFQADCHBUMNN-UHFFFAOYSA-N 0 0 388.446 3.778 50 30 GHEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000064473491 136156757 /nfs/dbraw/zinc/15/67/57/136156757.db2.gz VYWKCHYMRPODIG-UHFFFAOYSA-N 0 0 388.446 3.778 50 30 GHEARN N#Cc1ccc(N2CC[C@H](N3CCCc4cc(OC(F)F)ccc43)C2=O)cc1 ZINC000065597420 136164187 /nfs/dbraw/zinc/16/41/87/136164187.db2.gz AWIXGHZMSZHQNB-IBGZPJMESA-N 0 0 383.398 3.718 50 30 GHEARN Cc1cc(C#N)c(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)nc1C ZINC000095525450 136181555 /nfs/dbraw/zinc/18/15/55/136181555.db2.gz OKEQDLJETBVXGE-MRXNPFEDSA-N 0 0 378.505 3.655 50 30 GHEARN N#Cc1c(Cl)nsc1N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O ZINC000170642201 136199219 /nfs/dbraw/zinc/19/92/19/136199219.db2.gz YYIWKPLCIPIKLT-LBPRGKRZSA-N 0 0 398.822 3.877 50 30 GHEARN c1nnc2c3ccccc3c(N=NCc3ccccc3OCc3ccccc3)nn12 ZINC000001306945 518376527 /nfs/dbraw/zinc/37/65/27/518376527.db2.gz QRFDFRDBZPCHNU-ZVHZXABRSA-N 0 0 394.438 3.724 50 30 GHEARN C/C(=N/NC(=S)Nc1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000017077708 518451016 /nfs/dbraw/zinc/45/10/16/518451016.db2.gz MXTWNEGOXPLCKT-KSEXSDGBSA-N 0 0 380.395 3.898 50 30 GHEARN C=C(C)CN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 ZINC000071797496 518597125 /nfs/dbraw/zinc/59/71/25/518597125.db2.gz BDUKKNKEHSWAGJ-HNNXBMFYSA-N 0 0 398.956 3.799 50 30 GHEARN C=C(C)CSc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)s1 ZINC000007230908 518627186 /nfs/dbraw/zinc/62/71/86/518627186.db2.gz DUMPFWJQLUPQDB-UHFFFAOYSA-N 0 0 382.492 3.845 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nc2ccccc2c1=O ZINC000001070457 518641270 /nfs/dbraw/zinc/64/12/70/518641270.db2.gz UHHSVISMBYFMDJ-UHFFFAOYSA-N 0 0 395.484 3.712 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1 ZINC000034710131 518928969 /nfs/dbraw/zinc/92/89/69/518928969.db2.gz REBRSEGPZFEUNU-DOTOQJQBSA-N 0 0 380.410 3.697 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)cc1 ZINC000005079707 519012872 /nfs/dbraw/zinc/01/28/72/519012872.db2.gz SGHCBJBLWHFFLF-SDNWHVSQSA-N 0 0 377.440 3.787 50 30 GHEARN C=CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000019461879 519042913 /nfs/dbraw/zinc/04/29/13/519042913.db2.gz AVBMCJAIRYGYFY-FQEVSTJZSA-N 0 0 387.435 3.993 50 30 GHEARN C=CCOc1cccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)c1 ZINC000005451746 519050763 /nfs/dbraw/zinc/05/07/63/519050763.db2.gz HYNAZUOJTRLTHM-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCc1cc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc(OC)c1OC ZINC000014016994 519126578 /nfs/dbraw/zinc/12/65/78/519126578.db2.gz CGESYEUPXQIGDX-UHFFFAOYSA-N 0 0 396.487 3.760 50 30 GHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)N1CCCCCC1 ZINC000004362962 519154090 /nfs/dbraw/zinc/15/40/90/519154090.db2.gz OQCMZWLSIFVKQB-UHFFFAOYSA-N 0 0 396.516 3.559 50 30 GHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1F ZINC000001119062 519189208 /nfs/dbraw/zinc/18/92/08/519189208.db2.gz GRBZJMABLFOUIY-UHFFFAOYSA-N 0 0 398.463 3.913 50 30 GHEARN CC(C)CC[C@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000021759677 519695870 /nfs/dbraw/zinc/69/58/70/519695870.db2.gz CFIRFIZQDSPAPD-FOYGFLCZSA-N 0 0 397.519 3.614 50 30 GHEARN CC(=O)Oc1ccc(/C(C)=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000019882209 519758663 /nfs/dbraw/zinc/75/86/63/519758663.db2.gz BRTGXFXZCNIBBI-XQNSMLJCSA-N 0 0 385.895 3.807 50 30 GHEARN CCCCCCCCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O ZINC000097992791 520050286 /nfs/dbraw/zinc/05/02/86/520050286.db2.gz QEHJTJMKVIKHIZ-UHFFFAOYSA-N 0 0 394.475 3.968 50 30 GHEARN CC1(C)COP(=O)(/N=C2\CCCN2P2(=O)OCC(C)(C)CO2)OC1 ZINC000100680420 520508699 /nfs/dbraw/zinc/50/86/99/520508699.db2.gz NNUGKTWOQSXMOC-NTCAYCPXSA-N 0 0 380.318 3.843 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000002801307 520699844 /nfs/dbraw/zinc/69/98/44/520699844.db2.gz ZHZBEAVVYUPDCY-HXUWFJFHSA-N 0 0 397.471 3.784 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002796191 520703380 /nfs/dbraw/zinc/70/33/80/520703380.db2.gz BEUSUNLRLFFERK-LJQANCHMSA-N 0 0 384.432 3.906 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc(OC)c1OC)O2 ZINC000020611293 520741771 /nfs/dbraw/zinc/74/17/71/520741771.db2.gz NFWYIHBDNBYGOJ-UNOMPAQXSA-N 0 0 383.444 3.867 50 30 biogenic GHEARN CCOC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(C)cc2)NC1=O ZINC000018272395 520808403 /nfs/dbraw/zinc/80/84/03/520808403.db2.gz DMICRWMIXBKJJN-LDADJPATSA-N 0 0 396.468 3.829 50 30 GHEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2COc2ccccc2)cc1 ZINC000002357202 520884876 /nfs/dbraw/zinc/88/48/76/520884876.db2.gz NTURTHMTKXCFBY-KGENOOAVSA-N 0 0 381.505 3.874 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1 ZINC000014943830 521090254 /nfs/dbraw/zinc/09/02/54/521090254.db2.gz CUYCJFPTSKHURM-SXGZJXTBSA-N 0 0 395.480 3.542 50 30 GHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000005901201 521216760 /nfs/dbraw/zinc/21/67/60/521216760.db2.gz RDKAFYPVIHQORB-GHOUAXAESA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCOC(=O)c1sc(N=NCc2ccc(OC)c(Br)c2)nc1C ZINC000004042697 521610907 /nfs/dbraw/zinc/61/09/07/521610907.db2.gz QOXRIJCGPNMBIT-CAOOACKPSA-N 0 0 398.282 3.845 50 30 GHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 ZINC000005155951 521974404 /nfs/dbraw/zinc/97/44/04/521974404.db2.gz OJSOHCPCFRIJPD-FMIVXFBMSA-N 0 0 383.391 3.852 50 30 GHEARN CN(C)c1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000096400362 522130648 /nfs/dbraw/zinc/13/06/48/522130648.db2.gz XYORPZBPJHUYQD-NVNXTCNLSA-N 0 0 398.528 3.823 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102930725 523274248 /nfs/dbraw/zinc/27/42/48/523274248.db2.gz HJCORSXGJIEIBC-GHNGSUTGSA-N 0 0 385.847 3.798 50 30 GHEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c(OC)c1 ZINC000012662757 523423867 /nfs/dbraw/zinc/42/38/67/523423867.db2.gz CNZMULGUJNYWFO-UKWGHVSLSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN COc1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1OC ZINC000012662605 523424230 /nfs/dbraw/zinc/42/42/30/523424230.db2.gz IRIJRWQMPNOACF-JMIUGGIZSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN COc1ccc(C=NN2C(=O)CSC2=S)cc1COc1ccccc1C ZINC000036611945 523438396 /nfs/dbraw/zinc/43/83/96/523438396.db2.gz VKKFBMORHKVEHN-KEBDBYFISA-N 0 0 386.498 3.777 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102860960 523790908 /nfs/dbraw/zinc/79/09/08/523790908.db2.gz DIXXKJCPRYCHKN-SELCWUDQSA-N 0 0 385.485 3.940 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@]1(C)CC1(Cl)Cl ZINC000017723643 524034406 /nfs/dbraw/zinc/03/44/06/524034406.db2.gz DWLODPFLPZXPQR-YHTSIIMFSA-N 0 0 382.287 3.994 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102642967 524051952 /nfs/dbraw/zinc/05/19/52/524051952.db2.gz PFMUDPMODDBDTL-OCOBEBHTSA-N 0 0 397.496 3.911 50 30 GHEARN COc1cccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c1 ZINC000022608184 524173474 /nfs/dbraw/zinc/17/34/74/524173474.db2.gz PLZIEWGKTRXULA-PSLIRLAXSA-N 0 0 378.354 3.574 50 30 GHEARN COc1ccc(NC=C2C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1 ZINC000013426991 524379233 /nfs/dbraw/zinc/37/92/33/524379233.db2.gz VTRSVQUZULEYFH-VBKFSLOCSA-N 0 0 377.396 3.995 50 30 GHEARN Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000000657543 524630526 /nfs/dbraw/zinc/63/05/26/524630526.db2.gz BAYRGILCDAYVPD-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN COc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)cc1 ZINC000020947441 525250638 /nfs/dbraw/zinc/25/06/38/525250638.db2.gz YPNZWRQRFIEJAZ-FQEVSTJZSA-N 0 0 381.451 3.918 50 30 GHEARN COc1ccc2oc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c(C)c2c1 ZINC000004319253 525684698 /nfs/dbraw/zinc/68/46/98/525684698.db2.gz IXMAYEJBPAQZHO-UHFFFAOYSA-N 0 0 384.432 3.592 50 30 GHEARN Cc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)s1 ZINC000004655991 525963122 /nfs/dbraw/zinc/96/31/22/525963122.db2.gz UMPIRKNASUMKFJ-RCCKNPSSSA-N 0 0 399.568 3.692 50 30 GHEARN Cc1ccc(/N=C2/S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C ZINC000018010319 525969768 /nfs/dbraw/zinc/96/97/68/525969768.db2.gz WDKGBNLQMAVIFI-RSTPCFTMSA-N 0 0 395.528 3.614 50 30 GHEARN CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(O)cc1 ZINC000033615757 526212840 /nfs/dbraw/zinc/21/28/40/526212840.db2.gz MPRKSJBINFVNCF-AWEZNQCLSA-N 0 0 382.489 3.687 50 30 GHEARN Oc1ccc(Br)cc1/C=N/n1cnnc1SCc1ccccc1 ZINC000000940339 526342512 /nfs/dbraw/zinc/34/25/12/526342512.db2.gz KFOFQWLFHHXERO-DJKKODMXSA-N 0 0 389.278 3.921 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1)C2=O)N1CCOCC1 ZINC000013778145 526441993 /nfs/dbraw/zinc/44/19/93/526441993.db2.gz FOFKTTYAFKYQOI-LLLGHMJXSA-N 0 0 377.396 3.690 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3cccc(F)c3)C12 ZINC000017016581 527024141 /nfs/dbraw/zinc/02/41/41/527024141.db2.gz CBLSHPXGEFVYRK-RBZFPXEDSA-N 0 0 376.391 3.539 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2)S/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020074350 527043434 /nfs/dbraw/zinc/04/34/34/527043434.db2.gz SXHOQIKNEMDGSR-MPGSNBGNSA-N 0 0 386.820 3.842 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000102574192 527086283 /nfs/dbraw/zinc/08/62/83/527086283.db2.gz HGQMQKBNSWUVPH-SXWSKBOKSA-N 0 0 392.636 3.812 50 30 GHEARN O=C(Nc1cccc2ncccc21)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000009341959 527287286 /nfs/dbraw/zinc/28/72/86/527287286.db2.gz HBLXNQMPDSMODH-INIZCTEOSA-N 0 0 395.484 3.924 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccc(F)cc1 ZINC000032973777 527623085 /nfs/dbraw/zinc/62/30/85/527623085.db2.gz PUMLLRZNPPZGRX-UHFFFAOYSA-N 0 0 393.466 3.617 50 30 GHEARN O=C(/C=C/c1cccnc1)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1 ZINC000007621535 527639152 /nfs/dbraw/zinc/63/91/52/527639152.db2.gz MDOHEXHEZZFDSC-LFYBBSHMSA-N 0 0 396.443 3.595 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2/CCOc3c(C)cccc3C2=O)cc1OC ZINC000096988719 528109053 /nfs/dbraw/zinc/10/90/53/528109053.db2.gz PJHYNGITZFEMSU-ATVHPVEESA-N 0 0 395.455 3.567 50 30 GHEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)c1C ZINC000096792230 528117903 /nfs/dbraw/zinc/11/79/03/528117903.db2.gz LFPMIODOSZHIBK-HJWRWDBZSA-N 0 0 387.432 3.730 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1Cl ZINC000013984745 570232022 /nfs/dbraw/zinc/23/20/22/570232022.db2.gz DTWRELYJOCAZTD-UHFFFAOYSA-N 0 0 392.286 3.761 50 30 GHEARN C=CCNC(=O)c1nnn(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)c1C ZINC000012273983 570236069 /nfs/dbraw/zinc/23/60/69/570236069.db2.gz HAXIKELKQSZZSG-UHFFFAOYSA-N 0 0 393.834 3.953 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccco1 ZINC000012409673 570236608 /nfs/dbraw/zinc/23/66/08/570236608.db2.gz DSXBPNANSTXHNC-UHFFFAOYSA-N 0 0 384.457 3.969 50 30 GHEARN C=C(C)CN(CC)c1ccc(C(=O)N2CCC(Oc3cccnc3)CC2)cn1 ZINC000015067312 570246690 /nfs/dbraw/zinc/24/66/90/570246690.db2.gz ZGWHZNLLCGPOJT-UHFFFAOYSA-N 0 0 380.492 3.563 50 30 GHEARN Cc1cc(=O)c(C(=O)Nc2ccc(C#N)c(Cl)c2)nn1-c1ccc(Cl)cc1 ZINC000012820993 570247684 /nfs/dbraw/zinc/24/76/84/570247684.db2.gz YPPVSXGDEASSQZ-UHFFFAOYSA-N 0 0 399.237 3.972 50 30 GHEARN C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000001011565 570250929 /nfs/dbraw/zinc/25/09/29/570250929.db2.gz BCLZFJPPWFJRDZ-NCUBORBFSA-N 0 0 388.489 3.915 50 30 GHEARN Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccco3)[C@H]2c2ccc(C)cc2)s1 ZINC000001464678 570262999 /nfs/dbraw/zinc/26/29/99/570262999.db2.gz UCSJLIKOWGXICD-OAHLLOKOSA-N 0 0 381.413 3.531 50 30 GHEARN N#Cc1ccc(-c2ccc(OC(=O)CN3C(=O)COc4ccccc43)cc2)cc1 ZINC000014905772 570270858 /nfs/dbraw/zinc/27/08/58/570270858.db2.gz CRAXXXBCSSFCHT-UHFFFAOYSA-N 0 0 384.391 3.556 50 30 GHEARN COc1ccc(OC)c(NC(=O)CSc2nc3c(cc2C#N)CCCC3)c1 ZINC000015834469 570270987 /nfs/dbraw/zinc/27/09/87/570270987.db2.gz CMQRCVVPLJQHFS-UHFFFAOYSA-N 0 0 383.473 3.580 50 30 GHEARN Cc1oc(NC(=O)CN2CCC[C@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668534 570278647 /nfs/dbraw/zinc/27/86/47/570278647.db2.gz KLUYGQRGOIJSCU-HNNXBMFYSA-N 0 0 378.432 3.727 50 30 GHEARN O=C(Nc1ccccc1)[C@H]1CC(=O)NC(Nc2cc(Cl)cc(Cl)c2)=N1 ZINC000002241643 570280147 /nfs/dbraw/zinc/28/01/47/570280147.db2.gz YULNVVLRRGHJMJ-CQSZACIVSA-N 0 0 377.231 3.938 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1 ZINC000012885222 570284834 /nfs/dbraw/zinc/28/48/34/570284834.db2.gz NRGFCJDUZGJDAE-ZDUSSCGKSA-N 0 0 379.457 3.865 50 30 GHEARN C=CCN(C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1 ZINC000023078500 570297643 /nfs/dbraw/zinc/29/76/43/570297643.db2.gz YTGUYMGAEFUTFD-OXQOHEQNSA-N 0 0 399.541 3.783 50 30 GHEARN C#CCN(Cc1ccco1)Cc1nc(-c2cc3c(c(OC)c2)OCO3)oc1C ZINC000023339406 570299974 /nfs/dbraw/zinc/29/99/74/570299974.db2.gz MTTHMBZUZNDPAK-UHFFFAOYSA-N 0 0 380.400 3.616 50 30 GHEARN C=CCSc1nc2ccccc2n1CN1CCN(C(=O)c2ccccc2)CC1 ZINC000023409045 570300670 /nfs/dbraw/zinc/30/06/70/570300670.db2.gz MGGFKSQJNRLENF-UHFFFAOYSA-N 0 0 392.528 3.730 50 30 GHEARN CN(C(=O)CN1CCn2cccc2[C@@H]1c1ccccc1)C1(C#N)CCCCC1 ZINC000012950963 570318688 /nfs/dbraw/zinc/31/86/88/570318688.db2.gz FISPZIBTDPUCDW-QFIPXVFZSA-N 0 0 376.504 3.578 50 30 GHEARN N#Cc1ccc(OCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 ZINC000006278146 570358841 /nfs/dbraw/zinc/35/88/41/570358841.db2.gz JNUFJXHJRAUWNJ-UHFFFAOYSA-N 0 0 387.443 3.561 50 30 GHEARN C=C(C)CN(CC)c1nc(N)c(C#N)c([C@H](C#N)Cc2ccccc2F)c1C#N ZINC000024631318 570388376 /nfs/dbraw/zinc/38/83/76/570388376.db2.gz GVXWHDRBOZFZCQ-INIZCTEOSA-N 0 0 388.450 3.799 50 30 GHEARN C=CCN(C(=O)C1CCN(C(=O)c2ccco2)CC1)c1nc2c(s1)CCCC2 ZINC000013011627 570417131 /nfs/dbraw/zinc/41/71/31/570417131.db2.gz MVUWRDOGAVSFML-UHFFFAOYSA-N 0 0 399.516 3.686 50 30 GHEARN C#CCN(C[C@@H]1CCCO1)C(=O)Nc1nnc([C@@H](CC)c2ccccc2)s1 ZINC000072270434 570434932 /nfs/dbraw/zinc/43/49/32/570434932.db2.gz RYBYZVOLGOGJAT-IRXDYDNUSA-N 0 0 384.505 3.726 50 30 GHEARN COc1cccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)c1 ZINC000001884973 570439004 /nfs/dbraw/zinc/43/90/04/570439004.db2.gz XGRNHTOHEUIQAV-LZYBPNLTSA-N 0 0 389.418 3.519 50 30 GHEARN C=CCOC(=O)c1sc(NC(=O)c2cc(-c3cccs3)on2)nc1C ZINC000011917432 570448118 /nfs/dbraw/zinc/44/81/18/570448118.db2.gz WCOLXQPTUYOJJA-UHFFFAOYSA-N 0 0 375.431 3.763 50 30 GHEARN CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000001965039 570451619 /nfs/dbraw/zinc/45/16/19/570451619.db2.gz DWPRWCSXSQQBHP-UHFFFAOYSA-N 0 0 393.808 3.919 50 30 GHEARN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 ZINC000225495746 570456795 /nfs/dbraw/zinc/45/67/95/570456795.db2.gz VLGGNWAJZSEKJJ-SJKOYZFVSA-N 0 0 380.275 3.890 50 30 GHEARN COc1ccc2oc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2c1 ZINC000000845549 570457684 /nfs/dbraw/zinc/45/76/84/570457684.db2.gz PECNDBSWSSOMPN-UHFFFAOYSA-N 0 0 380.425 3.866 50 30 GHEARN CCc1cccc2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc21 ZINC000005181562 570495930 /nfs/dbraw/zinc/49/59/30/570495930.db2.gz SOTVTYBPHPNYEJ-UHFFFAOYSA-N 0 0 376.485 3.693 50 30 GHEARN COCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\c1ccccc1 ZINC000002777124 570515852 /nfs/dbraw/zinc/51/58/52/570515852.db2.gz DKDYQWHCYQHJRB-IECUCWQJSA-N 0 0 398.484 3.954 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1 ZINC000004325526 570566802 /nfs/dbraw/zinc/56/68/02/570566802.db2.gz UEAQCCCQJVWOLM-ZDUSSCGKSA-N 0 0 388.514 3.547 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1 ZINC000006813734 570617666 /nfs/dbraw/zinc/61/76/66/570617666.db2.gz RDFLPQQMDAZUEI-IBGZPJMESA-N 0 0 375.380 3.764 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=C(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000254912316 570736646 /nfs/dbraw/zinc/73/66/46/570736646.db2.gz UKKUHNOVVHRCKS-UHFFFAOYSA-N 0 0 378.453 3.561 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F ZINC000001074423 570750366 /nfs/dbraw/zinc/75/03/66/570750366.db2.gz FWXVAFIAAHCIDT-QGZVFWFLSA-N 0 0 376.338 3.540 50 30 GHEARN CC1(C)CC(=O)C(=CNc2ccc(-c3nnc4n3CCCCC4)cc2)C(=O)C1 ZINC000170063715 570799318 /nfs/dbraw/zinc/79/93/18/570799318.db2.gz OLOQJYYUOHCHQZ-UHFFFAOYSA-N 0 0 378.476 3.926 50 30 GHEARN CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C#N)cc4)CC3)c2c1 ZINC000033088023 570807194 /nfs/dbraw/zinc/80/71/94/570807194.db2.gz BABNCYKEYUVXCG-UHFFFAOYSA-N 0 0 387.483 3.545 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000018195067 570808551 /nfs/dbraw/zinc/80/85/51/570808551.db2.gz GXXOEMNERKORLX-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN Nc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200627 570808983 /nfs/dbraw/zinc/80/89/83/570808983.db2.gz WHGCJJNTZUDZDV-PIGZYNQJSA-N 0 0 381.823 3.522 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2ncccc2c1=O ZINC000031615083 570818056 /nfs/dbraw/zinc/81/80/56/570818056.db2.gz GQHWQSDNLFBPAF-UHFFFAOYSA-N 0 0 394.500 3.634 50 30 GHEARN CCOC(=O)c1c(C)c(C(C)=O)sc1NC=C1C(=O)CC(C)(C)CC1=O ZINC000102220109 570844163 /nfs/dbraw/zinc/84/41/63/570844163.db2.gz XVSCLUOFRSVLET-UHFFFAOYSA-N 0 0 377.462 3.690 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)s1 ZINC000012549149 570851189 /nfs/dbraw/zinc/85/11/89/570851189.db2.gz IFTNTWNASYMHRS-OVCLIPMQSA-N 0 0 393.715 3.867 50 30 GHEARN N#Cc1c2c(sc1NC(=O)[C@H]1CC(c3ccc(Cl)s3)=NO1)CCC2 ZINC000089800120 570915325 /nfs/dbraw/zinc/91/53/25/570915325.db2.gz UZTHGUPUQMBCOU-LLVKDONJSA-N 0 0 377.878 3.955 50 30 GHEARN C=CCOc1ccc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC ZINC000002081006 570934256 /nfs/dbraw/zinc/93/42/56/570934256.db2.gz URLBPOFHJANKAZ-SFQUDFHCSA-N 0 0 394.383 3.903 50 30 GHEARN N#Cc1cc2c(N)c(C(=O)Nc3ccc(C(F)(F)F)cc3)sc2nc1N ZINC000032929469 570942629 /nfs/dbraw/zinc/94/26/29/570942629.db2.gz UNGLOGHWAZFKNH-UHFFFAOYSA-N 0 0 377.351 3.603 50 30 GHEARN CCc1cccc2c1ncc(C#N)c2N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000032932689 570945740 /nfs/dbraw/zinc/94/57/40/570945740.db2.gz CJXYUTGELHQDRB-UHFFFAOYSA-N 0 0 398.510 3.926 50 30 GHEARN O=C1C[C@@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@H](c3cccnc3)C12 ZINC000018219448 570951777 /nfs/dbraw/zinc/95/17/77/570951777.db2.gz YUDHMRPYNIRIDX-IFXJQAMLSA-N 0 0 377.835 3.742 50 30 GHEARN CCOc1ccc2nc(SCC(=O)Nc3nnc(CC)s3)c(C#N)cc2c1 ZINC000004125413 570960239 /nfs/dbraw/zinc/96/02/39/570960239.db2.gz YTBYWBXHZKSPCG-UHFFFAOYSA-N 0 0 399.501 3.650 50 30 GHEARN COc1ccccc1NC(=NCc1ccncc1)NC(=O)c1ccc(Cl)cc1 ZINC000045939398 570972867 /nfs/dbraw/zinc/97/28/67/570972867.db2.gz VZXCEJDGYVNTEJ-UHFFFAOYSA-N 0 0 394.862 3.951 50 30 GHEARN O=c1c2[nH]c3ccc(F)cc3c2ncn1N=Cc1ccc(Br)cc1 ZINC000252515524 570983072 /nfs/dbraw/zinc/98/30/72/570983072.db2.gz LDHBXBLDGZQULU-UHFFFAOYSA-N 0 0 385.196 3.662 50 30 GHEARN O=C(N1CCc2ccccc21)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000002198629 570996871 /nfs/dbraw/zinc/99/68/71/570996871.db2.gz YGGYUBBVCPSXLV-ZDUSSCGKSA-N 0 0 393.205 3.770 50 30 GHEARN CC(=O)/C(=N\Nc1cccc(Cl)c1C)Sc1nnnn1-c1ccccc1 ZINC000002200410 570999122 /nfs/dbraw/zinc/99/91/22/570999122.db2.gz MHAXXAKIUJRGSV-CAPFRKAQSA-N 0 0 386.868 3.731 50 30 GHEARN C=CCNc1nnc(S[C@@H](C)c2nc(=O)c3c(C)c(C)sc3[nH]2)s1 ZINC000005754118 571000022 /nfs/dbraw/zinc/00/00/22/571000022.db2.gz GOPCLIHRRMBHCI-VIFPVBQESA-N 0 0 379.536 3.904 50 30 GHEARN Cc1cccc(N2C[C@H](C(=O)Nc3cc(C#N)cn3C(C)(C)C)CC2=O)c1C ZINC000084213417 571009555 /nfs/dbraw/zinc/00/95/55/571009555.db2.gz NBHPHUHDOGRPHS-QGZVFWFLSA-N 0 0 378.476 3.723 50 30 GHEARN N#Cc1ccc(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1 ZINC000012768436 571020447 /nfs/dbraw/zinc/02/04/47/571020447.db2.gz HKFIZIZZJMEYKL-UHFFFAOYSA-N 0 0 380.419 3.563 50 30 GHEARN COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000019637800 571022182 /nfs/dbraw/zinc/02/21/82/571022182.db2.gz TUNLETNTEQAXQM-NRFANRHFSA-N 0 0 397.471 3.855 50 30 GHEARN CCCCCCC[C@H]1SC(=NN=Cc2ccc(OC)c(OC)c2)NC1=O ZINC000252625014 571038713 /nfs/dbraw/zinc/03/87/13/571038713.db2.gz QBAXXAKMVAYMJT-QGZVFWFLSA-N 0 0 377.510 3.986 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)Cc3cccc4ccccc43)sc2C1 ZINC000004275220 571040660 /nfs/dbraw/zinc/04/06/60/571040660.db2.gz LEUULYFLTAZUTE-UHFFFAOYSA-N 0 0 389.480 3.859 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccco1 ZINC000004814843 571047518 /nfs/dbraw/zinc/04/75/18/571047518.db2.gz QXYFOIGWJCFUNF-UHFFFAOYSA-N 0 0 385.445 3.716 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@@]21c1ccccc1 ZINC000162739718 840299770 /nfs/dbraw/zinc/29/97/70/840299770.db2.gz DKGVHMTUMRTQKK-NTKDMRAZSA-N 0 0 389.499 3.724 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCCCC1 ZINC000003240258 862272535 /nfs/dbraw/zinc/27/25/35/862272535.db2.gz DOAZDLSZJNDJDD-UHFFFAOYSA-N 0 0 380.469 3.879 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O ZINC000003367398 862369065 /nfs/dbraw/zinc/36/90/65/862369065.db2.gz IPAWQGQRNSYAMJ-LJQANCHMSA-N 0 0 379.888 3.950 50 30 GHEARN Cc1c(/N=C/c2cccc(Br)c2O)c(=O)n(-c2ccccc2)n1C ZINC000002317062 855195456 /nfs/dbraw/zinc/19/54/56/855195456.db2.gz PRDXZGOVYURXPX-RGVLZGJSSA-N 0 0 386.249 3.703 50 30 GHEARN COc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)o2)c([N+](=O)[O-])c1 ZINC000004082492 862765562 /nfs/dbraw/zinc/76/55/62/862765562.db2.gz RPAUNKYIKYUOGW-VXLYETTFSA-N 0 0 383.320 3.613 50 30 GHEARN C=CCN(C(=O)c1oc2c(cc(C)cc2Cl)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000011933769 858215213 /nfs/dbraw/zinc/21/52/13/858215213.db2.gz FKZQJPNVSWBUCP-ZDUSSCGKSA-N 0 0 381.881 3.518 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000827801450 865110860 /nfs/dbraw/zinc/11/08/60/865110860.db2.gz DDQNZLJQPJKVBD-NRFANRHFSA-N 0 0 388.511 3.974 50 30 GHEARN Cc1cnn(CCN(Cc2ccc(C#N)cc2F)Cc2ccc(C#N)cc2F)c1 ZINC000070011637 871819525 /nfs/dbraw/zinc/81/95/25/871819525.db2.gz DVDDSCZLKMYYCE-UHFFFAOYSA-N 0 0 391.425 3.915 50 30 GHEARN Cc1nc(SC(F)F)nc(C)c1CCC(=O)OCc1ccc(C#N)cc1 ZINC000007853500 878450071 /nfs/dbraw/zinc/45/00/71/878450071.db2.gz MPRSVDUYOFSASP-UHFFFAOYSA-N 0 0 377.416 3.956 50 30 GHEARN CSc1nn(-c2cc(Oc3cc(C)cc(C)c3)nc(SC)n2)c(N)c1C#N ZINC000039933039 894890244 /nfs/dbraw/zinc/89/02/44/894890244.db2.gz LWKDUAUHEZIZRI-UHFFFAOYSA-N 0 0 398.517 3.969 50 30 GHEARN CCc1nn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c(N)c1C#N ZINC000000632438 897923386 /nfs/dbraw/zinc/92/33/86/897923386.db2.gz GLHHNAJSTCLWEZ-UHFFFAOYSA-N 0 0 380.477 3.810 50 30 GHEARN N#Cc1ccc(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 ZINC000012938313 899037828 /nfs/dbraw/zinc/03/78/28/899037828.db2.gz RKEDPXTXUPPDPR-UHFFFAOYSA-N 0 0 377.469 3.953 50 30 GHEARN COc1ccc(OC)c(NC(=O)[C@H](C)Sc2nc3c(c(C)c2C#N)CCC3)c1 ZINC000022121914 900193437 /nfs/dbraw/zinc/19/34/37/900193437.db2.gz MWXNGHWTHLQLAT-ZDUSSCGKSA-N 0 0 397.500 3.887 50 30 GHEARN C[C@H](Sc1nnc2sc3ccccc3n12)C(=O)Nc1cccc(C#N)c1 ZINC000028682364 900383947 /nfs/dbraw/zinc/38/39/47/900383947.db2.gz QCQNWMXCOHHNRL-NSHDSACASA-N 0 0 379.470 3.935 50 30 GHEARN N#Cc1cc(C#N)c(S[C@@H](C(=O)NC2CCCCC2)c2ccccc2)nc1N ZINC000030831893 900510303 /nfs/dbraw/zinc/51/03/03/900510303.db2.gz ZBWFDXBUGHMOHV-GOSISDBHSA-N 0 0 391.500 3.689 50 30 GHEARN N#CCSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1 ZINC000003316782 901118708 /nfs/dbraw/zinc/11/87/08/901118708.db2.gz OZCCCYLHDUQGKL-UVTDQMKNSA-N 0 0 375.356 3.881 50 30 GHEARN O=C(/C=C\c1cccc(NC(=O)C(F)(F)F)c1)c1ccc2c(c1)OCCO2 ZINC000096931034 915218773 /nfs/dbraw/zinc/21/87/73/915218773.db2.gz OIAOOVJJNIAWNR-XQRVVYSFSA-N 0 0 377.318 3.855 50 30 GHEARN CCOC(=O)COc1ccc(C(=O)/C=C\c2ccc(OCC)c(OC)c2)cc1 ZINC000098006944 916073685 /nfs/dbraw/zinc/07/36/85/916073685.db2.gz ZAUDNBGZPAFANG-SDQBBNPISA-N 0 0 384.428 3.932 50 30 GHEARN CC1(C)[C@H]2CC[C@]1(C)C(=N/N=C1\NC(=O)/C(=C3/c4ccccc4NC3=O)S1)C2 ZINC000254352033 916556132 /nfs/dbraw/zinc/55/61/32/916556132.db2.gz OAVDCIKHNKFDAA-ZMYUTMMNSA-N 0 0 394.500 3.771 50 30 GHEARN CCN(CCO)c1ccc(C=NN2C(=S)N=NC2c2ccccc2C)c(C)c1 ZINC000254702821 916892247 /nfs/dbraw/zinc/89/22/47/916892247.db2.gz HGJPCQNDZRJZRU-UHFFFAOYSA-N 0 0 395.532 3.551 50 30 GHEARN CCOc1ccc(CCNC(=O)CON=C(C)c2ccccc2)cc1OCC ZINC000254486631 1021180218 /nfs/dbraw/zinc/18/02/18/1021180218.db2.gz JDWRRCQGBSOJEZ-UHFFFAOYSA-N 0 0 384.476 3.584 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4OC)CC3=O)n2)cc1 ZINC000009422551 230871751 /nfs/dbraw/zinc/87/17/51/230871751.db2.gz VNXZMYRTEJDUCC-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2ccc(F)cc2)NC1=O ZINC000004355655 203753529 /nfs/dbraw/zinc/75/35/29/203753529.db2.gz WRBJVNDYWBAPOT-HXUWFJFHSA-N 0 0 395.409 3.514 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)cc1)cc2C(F)F ZINC000004686692 203754433 /nfs/dbraw/zinc/75/44/33/203754433.db2.gz HCDMYPYTVPEQEP-OAQYLSRUSA-N 0 0 398.413 3.874 50 30 GHEARN N#Cc1c(C(F)(F)F)cc(Cc2ccccc2)nc1SCC(=O)NC1CC1 ZINC000000664847 203846430 /nfs/dbraw/zinc/84/64/30/203846430.db2.gz IXCLKPXQOMNKAS-UHFFFAOYSA-N 0 0 391.418 3.934 50 30 GHEARN COc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)c1 ZINC000002224630 203930882 /nfs/dbraw/zinc/93/08/82/203930882.db2.gz UMGJMMBFYBZLCT-GLEDVZQVSA-N 0 0 397.500 3.902 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002796717 203964402 /nfs/dbraw/zinc/96/44/02/203964402.db2.gz OXDNEKJVTRDCBH-HXUWFJFHSA-N 0 0 395.459 3.575 50 30 GHEARN Clc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccccc1 ZINC000002970597 203977443 /nfs/dbraw/zinc/97/74/43/203977443.db2.gz JUMDUQOWDXSOHN-LSHDLFTRSA-N 0 0 377.231 3.925 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 ZINC000003291429 203995307 /nfs/dbraw/zinc/99/53/07/203995307.db2.gz DZUBXTGCTPQLJK-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1cc(Cl)ccc1Cl ZINC000004339366 204039654 /nfs/dbraw/zinc/03/96/54/204039654.db2.gz WMBTXTNRHXFSIY-FULVDIRDSA-N 0 0 394.283 3.863 50 30 GHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000004502360 204048114 /nfs/dbraw/zinc/04/81/14/204048114.db2.gz VPZCMALSGWXYSO-XOBRGWDASA-N 0 0 376.416 3.604 50 30 GHEARN CN(/N=C/c1ccncc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000004588069 204056038 /nfs/dbraw/zinc/05/60/38/204056038.db2.gz HLTRHUASOUXSAY-LSFURLLWSA-N 0 0 392.221 3.544 50 30 GHEARN Cc1nn(-c2ccccn2)c2c1C(=O)C(=CNc1ccc([N+](=O)[O-])cc1)CC2 ZINC000004619070 204057933 /nfs/dbraw/zinc/05/79/33/204057933.db2.gz CYLPFWSAQBRDMN-OWBHPGMISA-N 0 0 375.388 3.609 50 30 GHEARN COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000005094096 204111291 /nfs/dbraw/zinc/11/12/91/204111291.db2.gz YJRNOFNIEGYKTK-CQSZACIVSA-N 0 0 378.457 3.872 50 30 GHEARN COC(=O)c1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000005248410 204121459 /nfs/dbraw/zinc/12/14/59/204121459.db2.gz SXNQROKZNVRQMQ-UHFFFAOYSA-N 0 0 390.439 3.662 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(F)cc2)c1=O ZINC000005268964 204123191 /nfs/dbraw/zinc/12/31/91/204123191.db2.gz JXTFSPCEJVBSQL-UHFFFAOYSA-N 0 0 381.794 3.813 50 30 GHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1O ZINC000004987324 204099363 /nfs/dbraw/zinc/09/93/63/204099363.db2.gz FVEDVONQRVSCPX-IAGOWNOFSA-N 0 0 377.440 3.714 50 30 GHEARN CSc1nsc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000004985229 204099507 /nfs/dbraw/zinc/09/95/07/204099507.db2.gz VSAGFCSWYIZCRE-UHFFFAOYSA-N 0 0 382.561 3.803 50 30 GHEARN Cc1cc(C)nc(N=C(NC(=N)NC(=O)c2ccccc2)Nc2ccccc2)n1 ZINC000005849207 204153720 /nfs/dbraw/zinc/15/37/20/204153720.db2.gz AQWHOFGHKQYZKM-UHFFFAOYSA-N 0 0 387.447 3.722 50 30 GHEARN N#CC1(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)CCCCC1 ZINC000006027989 204160981 /nfs/dbraw/zinc/16/09/81/204160981.db2.gz PKKOXLSRSWOVNU-UHFFFAOYSA-N 0 0 376.463 3.639 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1 ZINC000006053158 204162752 /nfs/dbraw/zinc/16/27/52/204162752.db2.gz PDTYKKMFVNAYKV-UHFFFAOYSA-N 0 0 391.452 3.636 50 30 GHEARN CCOc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1O ZINC000005399132 204130156 /nfs/dbraw/zinc/13/01/56/204130156.db2.gz LOQLWOYGNAKZPC-GIJQJNRQSA-N 0 0 375.226 3.876 50 30 GHEARN O=C1N/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005547578 204138399 /nfs/dbraw/zinc/13/83/99/204138399.db2.gz VYGYEEQIPVFYID-PFHXIJNMSA-N 0 0 381.429 3.759 50 30 GHEARN Cc1cc(C(F)F)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1C#N ZINC000006400093 204177099 /nfs/dbraw/zinc/17/70/99/204177099.db2.gz UXBAKKKOZFOXTO-UHFFFAOYSA-N 0 0 378.360 3.838 50 30 GHEARN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c([N+](=O)[O-])c1 ZINC000006690877 204192360 /nfs/dbraw/zinc/19/23/60/204192360.db2.gz IVGOGXMDRWYFBI-LBPRGKRZSA-N 0 0 385.445 3.979 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000006720036 204194135 /nfs/dbraw/zinc/19/41/35/204194135.db2.gz KSSQZLFHMANOEU-MRXNPFEDSA-N 0 0 388.217 3.644 50 30 GHEARN Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccc(CC#N)cc1 ZINC000006737717 204197652 /nfs/dbraw/zinc/19/76/52/204197652.db2.gz WYCLPUXCSJTGBU-UHFFFAOYSA-N 0 0 384.443 3.532 50 30 GHEARN C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000007853923 204254234 /nfs/dbraw/zinc/25/42/34/204254234.db2.gz OXYJAVSWVSIBQY-QMMMGPOBSA-N 0 0 379.898 3.757 50 30 GHEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)s1 ZINC000008706027 204284831 /nfs/dbraw/zinc/28/48/31/204284831.db2.gz WORUICHSWGHXDL-UHFFFAOYSA-N 0 0 383.502 3.857 50 30 GHEARN CCCN1CN=C(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)NC1 ZINC000008742735 204286781 /nfs/dbraw/zinc/28/67/81/204286781.db2.gz XGJKEJWZZYIHNW-UHFFFAOYSA-N 0 0 380.883 3.758 50 30 GHEARN COc1ccccc1[C@H]1N=C(Nc2cccc(C)c2)Nc2nc(C)cc(=O)n21 ZINC000008741210 204286991 /nfs/dbraw/zinc/28/69/91/204286991.db2.gz CLQRXHJCCVPROQ-IBGZPJMESA-N 0 0 375.432 3.825 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)cc1 ZINC000008996171 204297366 /nfs/dbraw/zinc/29/73/66/204297366.db2.gz JCMXJBLZNIDARV-LJQANCHMSA-N 0 0 375.424 3.827 50 30 GHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nccn2C)c1C#N ZINC000008458705 204277028 /nfs/dbraw/zinc/27/70/28/204277028.db2.gz XSQVEWZRVNDTLW-UHFFFAOYSA-N 0 0 383.452 3.569 50 30 GHEARN N#Cc1ccc(NCC(=O)NCCc2ccc(OC(F)F)cc2)cc1Cl ZINC000036394201 204319435 /nfs/dbraw/zinc/31/94/35/204319435.db2.gz HIUYGNBGGXLRJU-UHFFFAOYSA-N 0 0 379.794 3.584 50 30 GHEARN CCN(c1ccccc1)S(=O)(=O)c1ccc(Oc2ccc(C#N)cc2)nc1 ZINC000012516655 204416847 /nfs/dbraw/zinc/41/68/47/204416847.db2.gz PNWOYCJDFYXKKZ-UHFFFAOYSA-N 0 0 379.441 3.961 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018196240 204617906 /nfs/dbraw/zinc/61/79/06/204617906.db2.gz KCTYMXTWPYUJTL-GTNSWQLSSA-N 0 0 397.891 3.991 50 30 GHEARN CCCn1c2ccccc2nc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000024149108 204819174 /nfs/dbraw/zinc/81/91/74/204819174.db2.gz HIPKKJGHCLTWMD-UHFFFAOYSA-N 0 0 388.475 3.568 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2c(C#N)cnn21 ZINC000044890144 205088136 /nfs/dbraw/zinc/08/81/36/205088136.db2.gz HKTQNQFSLMXTNM-FQEVSTJZSA-N 0 0 385.427 3.691 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)NCC2(c3ccccc3)CCOCC2)n1 ZINC000048345890 205119500 /nfs/dbraw/zinc/11/95/00/205119500.db2.gz IRHJRNYGBAIDID-UHFFFAOYSA-N 0 0 395.528 3.527 50 30 GHEARN CSc1cccc(NC(=O)[C@H](C)N2CCCN(c3ccccc3C#N)CC2)c1 ZINC000052801334 205135408 /nfs/dbraw/zinc/13/54/08/205135408.db2.gz UVFLIJHPRKQVQD-KRWDZBQOSA-N 0 0 394.544 3.819 50 30 GHEARN N#Cc1ccc([C@H]2NC(=O)CN2Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000058162113 205166069 /nfs/dbraw/zinc/16/60/69/205166069.db2.gz RQZBRWNEWWUAHO-DEOSSOPVSA-N 0 0 383.451 3.768 50 30 GHEARN CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(Cc1ccccn1)CC2 ZINC000071498931 205285375 /nfs/dbraw/zinc/28/53/75/205285375.db2.gz ALNCLANCNWYPPQ-UHFFFAOYSA-N 0 0 385.471 3.554 50 30 GHEARN COc1cc(N[C@H]2CCCN(C(=O)Nc3cccc(C#N)c3)C2)cc(OC)c1 ZINC000083920148 205391437 /nfs/dbraw/zinc/39/14/37/205391437.db2.gz FJJMQLZNZPQWGK-KRWDZBQOSA-N 0 0 380.448 3.684 50 30 GHEARN C=CCn1c2c(cccc2C)s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100909586 205806822 /nfs/dbraw/zinc/80/68/22/205806822.db2.gz BYVUDGMIXINWAG-DQRAZIAOSA-N 0 0 398.484 3.964 50 30 GHEARN N#Cc1ccc(OCCCNc2ccc(CC(=O)N3CCSCC3)cc2)cc1 ZINC000170651779 205860011 /nfs/dbraw/zinc/86/00/11/205860011.db2.gz BDOOXSSYGCSMLH-UHFFFAOYSA-N 0 0 395.528 3.557 50 30 GHEARN N#Cc1ccc(F)c(CNC(=O)c2ccn(-c3cccc(Br)c3)n2)c1 ZINC000174424782 205871878 /nfs/dbraw/zinc/87/18/78/205871878.db2.gz LOWPPRQPRQZIKL-UHFFFAOYSA-N 0 0 399.223 3.576 50 30 GHEARN Cc1c(NCc2ncc(-c3ccc(C#N)cc3)o2)cccc1N1C(=O)CCC1=O ZINC000225435025 206046769 /nfs/dbraw/zinc/04/67/69/206046769.db2.gz JRBXEFTYBDRFGD-UHFFFAOYSA-N 0 0 386.411 3.787 50 30 GHEARN N#Cc1cc(F)ccc1NC(=O)c1ccc(-n2cc(Br)cn2)cc1 ZINC000225459486 206048583 /nfs/dbraw/zinc/04/85/83/206048583.db2.gz XZQHOZDAPJNNTP-UHFFFAOYSA-N 0 0 385.196 3.898 50 30 GHEARN N#Cc1cccc(N2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)n1 ZINC000095496822 136179667 /nfs/dbraw/zinc/17/96/67/136179667.db2.gz FWESAXZQNVERNE-UHFFFAOYSA-N 0 0 390.487 3.627 50 30 GHEARN N#Cc1ccc(NCC(=O)N2CCC(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000064737732 222079901 /nfs/dbraw/zinc/07/99/01/222079901.db2.gz RBHGMWMRDUDYQI-UHFFFAOYSA-N 0 0 381.863 3.745 50 30 GHEARN CC(=O)c1c[nH]c(C(=O)O[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000029899470 518251842 /nfs/dbraw/zinc/25/18/42/518251842.db2.gz BWBJKQFTBHNFCP-XLTHYULKSA-N 0 0 380.444 3.643 50 30 GHEARN C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(COc2c(F)cccc2F)on1 ZINC000012057613 518688167 /nfs/dbraw/zinc/68/81/67/518688167.db2.gz SVMINSWYWQMSLU-CYBMUJFWSA-N 0 0 392.402 3.533 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(O)cc1 ZINC000100298750 518842632 /nfs/dbraw/zinc/84/26/32/518842632.db2.gz ORHZVQQGVBNWOZ-MBOBHEEDSA-N 0 0 381.457 3.539 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)NCCCc2ccccc2)cc1 ZINC000012848743 519013426 /nfs/dbraw/zinc/01/34/26/519013426.db2.gz FQVQXCULRMYGGD-NTCAYCPXSA-N 0 0 379.456 3.557 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)NCCCc2ccccc2)cc1 ZINC000096450222 519016378 /nfs/dbraw/zinc/01/63/78/519016378.db2.gz FQVQXCULRMYGGD-QINSGFPZSA-N 0 0 379.456 3.557 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nn2c1C ZINC000003040490 519122712 /nfs/dbraw/zinc/12/27/12/519122712.db2.gz FZOYIXWVPZAVOR-UHFFFAOYSA-N 0 0 381.505 3.817 50 30 GHEARN C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000046017717 519166219 /nfs/dbraw/zinc/16/62/19/519166219.db2.gz XBMVLCHZMXXUJS-UHFFFAOYSA-N 0 0 380.878 3.703 50 30 GHEARN C=CCn1c(C)c(C(C)=O)c(N2CCN(Cc3ccccc3)CC2)nc1=S ZINC000055489854 519166805 /nfs/dbraw/zinc/16/68/05/519166805.db2.gz KRKCWBWJXVYGOZ-UHFFFAOYSA-N 0 0 382.533 3.632 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)C3CCN(C(C)=O)CC3)n2)c1C ZINC000010255371 519167126 /nfs/dbraw/zinc/16/71/26/519167126.db2.gz FJCODKTXZAYYJK-UHFFFAOYSA-N 0 0 386.521 3.611 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccncc1 ZINC000008427829 519209192 /nfs/dbraw/zinc/20/91/92/519209192.db2.gz QEGDDRTZIMWFNZ-AWEZNQCLSA-N 0 0 397.479 3.635 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccccn1 ZINC000002522388 519218263 /nfs/dbraw/zinc/21/82/63/519218263.db2.gz WKBIXTXTVOMWIS-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1 ZINC000004286011 519221369 /nfs/dbraw/zinc/22/13/69/519221369.db2.gz QNPADYTWWVSEAV-UHFFFAOYSA-N 0 0 375.457 3.734 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 ZINC000002776326 519972431 /nfs/dbraw/zinc/97/24/31/519972431.db2.gz VWLUEOYTHQGITG-IBGZPJMESA-N 0 0 391.414 3.512 50 30 GHEARN CCOC(=O)/C(=C/NC(=S)Nc1ccc(OCC)cc1)C(=O)c1ccccc1 ZINC000102299615 520391284 /nfs/dbraw/zinc/39/12/84/520391284.db2.gz WPRZMWMQQSWAOA-NBVRZTHBSA-N 0 0 398.484 3.702 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000004478093 520539622 /nfs/dbraw/zinc/53/96/22/520539622.db2.gz IIABLAMILDIEAR-BOPFTXTBSA-N 0 0 395.436 3.959 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102515810 520557819 /nfs/dbraw/zinc/55/78/19/520557819.db2.gz XKTJEZGZFFDHEK-GHNGSUTGSA-N 0 0 380.400 3.817 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000003098442 520699786 /nfs/dbraw/zinc/69/97/86/520699786.db2.gz RVSQDUOWKDKKHJ-HXUWFJFHSA-N 0 0 383.444 3.727 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C/c1ccc(OC(=O)N(C)C)c(OC)c1)C2=O ZINC000036066056 521292549 /nfs/dbraw/zinc/29/25/49/521292549.db2.gz LOACHHYDRHTVJM-YBFXNURJSA-N 0 0 383.400 3.771 50 30 GHEARN N#CC1(NC(=O)CN(CCCO)Cc2ccc(Cl)c(Cl)c2)CCCCC1 ZINC000078772702 534568762 /nfs/dbraw/zinc/56/87/62/534568762.db2.gz ZNMKCARYBJUDFN-UHFFFAOYSA-N 0 0 398.334 3.520 50 30 GHEARN COc1cc(CN=Nc2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O ZINC000031904624 522006977 /nfs/dbraw/zinc/00/69/77/522006977.db2.gz BJGFUBDYLKHDIC-NVMNQCDNSA-N 0 0 388.474 3.990 50 30 GHEARN CCC1N=NC(=S)N1N=Cc1ccc(COc2ccc(F)c(Cl)c2)o1 ZINC000036611345 522780361 /nfs/dbraw/zinc/78/03/61/522780361.db2.gz IHYVNFZPZZFJFA-UFWORHAWSA-N 0 0 380.832 3.976 50 30 GHEARN CCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1ccccc1 ZINC000007833545 523225496 /nfs/dbraw/zinc/22/54/96/523225496.db2.gz GFFSUXSGJKQTCT-UHFFFAOYSA-N 0 0 377.473 3.762 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)cc1 ZINC000006786016 523284950 /nfs/dbraw/zinc/28/49/50/523284950.db2.gz IITGUDOVGHXTIW-MRXNPFEDSA-N 0 0 375.808 3.548 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Cl)c1 ZINC000006786132 523285475 /nfs/dbraw/zinc/28/54/75/523285475.db2.gz XJOIIQNOOVYSHZ-INIZCTEOSA-N 0 0 375.808 3.548 50 30 GHEARN COc1ccc(C(=N)NOC(=O)c2ccccc2-c2ccccc2)cc1OC ZINC000005013580 523369476 /nfs/dbraw/zinc/36/94/76/523369476.db2.gz AYZFUDAWOUWNBP-UHFFFAOYSA-N 0 0 376.412 3.848 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)cc1 ZINC000102805265 523378043 /nfs/dbraw/zinc/37/80/43/523378043.db2.gz PQGZXOAFINWNIQ-HVESIFNPSA-N 0 0 396.424 3.679 50 30 GHEARN COc1ccc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cc1Cn1cccn1 ZINC000006490718 523434494 /nfs/dbraw/zinc/43/44/94/523434494.db2.gz FXEHLDLVPJFKBH-UTCJRWHESA-N 0 0 376.412 3.607 50 30 GHEARN COc1ccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc1OC ZINC000004725346 523767852 /nfs/dbraw/zinc/76/78/52/523767852.db2.gz PQYVCNAZBXRPCW-UHFFFAOYSA-N 0 0 383.231 3.682 50 30 GHEARN COc1ccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c(OC)c1 ZINC000018192438 523770660 /nfs/dbraw/zinc/77/06/60/523770660.db2.gz OYORJINEVFRMJM-MTJSOVHGSA-N 0 0 395.455 3.741 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102799337 523788845 /nfs/dbraw/zinc/78/88/45/523788845.db2.gz ODLXFDZFCDNXJH-LFVOPCPISA-N 0 0 383.444 3.780 50 30 GHEARN CNC(=O)O[C@H]1C=CC(=O)[C@@](C)(C2c3ccccc3CCc3ccccc32)O1 ZINC000071769419 524080208 /nfs/dbraw/zinc/08/02/08/524080208.db2.gz KMYOAEZBRNOQEI-OFNKIYASSA-N 0 0 377.440 3.513 50 30 GHEARN Cc1ccc(CN2CCN(/N=C/c3ccc(Br)s3)CC2)cc1 ZINC000019791176 524453482 /nfs/dbraw/zinc/45/34/82/524453482.db2.gz XOMLMJAWGVMUAW-XDHOZWIPSA-N 0 0 378.339 3.971 50 30 GHEARN Cc1cc(C)n2nc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc2n1 ZINC000003466956 524570894 /nfs/dbraw/zinc/57/08/94/524570894.db2.gz QXQBCHRVEOBFPM-WOJGMQOQSA-N 0 0 393.516 3.714 50 30 GHEARN CS(=O)(=O)Nc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)cc2)cc1 ZINC000072079781 525216658 /nfs/dbraw/zinc/21/66/58/525216658.db2.gz YHBYGSQJRWMTKJ-VGOFMYFVSA-N 0 0 384.501 3.945 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006786755 525391632 /nfs/dbraw/zinc/39/16/32/525391632.db2.gz ACWBIOXSBZBGAL-QAPCUYQASA-N 0 0 399.468 3.514 50 30 GHEARN Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCc1c[nH]c2ccccc12 ZINC000013283092 525463125 /nfs/dbraw/zinc/46/31/25/525463125.db2.gz ZVAFCMOATNVRGU-LPYMAVHISA-N 0 0 389.415 3.525 50 30 GHEARN C[C@@](C#N)(NC(=O)CSc1nc2ccccc2n1-c1ccccc1)C1CC1 ZINC000005623581 525739186 /nfs/dbraw/zinc/73/91/86/525739186.db2.gz NKOLDPMVOCAIMD-NRFANRHFSA-N 0 0 376.485 3.926 50 30 GHEARN C[C@@H](Sc1ncnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036397061 526007243 /nfs/dbraw/zinc/00/72/43/526007243.db2.gz LBYNGHNWZSXIOA-HVOBPNNYSA-N 0 0 393.516 3.725 50 30 GHEARN Cc1cc(=O)oc2c3c(ccc12)O/C(=N/Nc1ccc(Br)cc1)C3=O ZINC000100499327 526145638 /nfs/dbraw/zinc/14/56/38/526145638.db2.gz PLLMTQHFCDMTAZ-DYTRJAOYSA-N 0 0 399.200 3.865 50 30 biogenic GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000042399014 526334966 /nfs/dbraw/zinc/33/49/66/526334966.db2.gz DGEPMMSRKBFIMS-OAHLLOKOSA-N 0 0 395.956 3.844 50 30 GHEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)CC ZINC000036115007 526381738 /nfs/dbraw/zinc/38/17/38/526381738.db2.gz UNWNCHSOTUDAJY-UHFFFAOYSA-N 0 0 376.478 3.664 50 30 GHEARN C=C(C)Cn1c2sc3c(c2c2nc(-c4ccco4)nn2c1=O)CC(C)(C)OC3 ZINC000009483020 526740776 /nfs/dbraw/zinc/74/07/76/526740776.db2.gz YGDBCIMWIGKPQQ-UHFFFAOYSA-N 0 0 396.472 3.793 50 30 GHEARN Cc1sc2c(c1C)C(=O)C(=CNc1ccc(Cl)cc1)S(=O)(=O)N2C ZINC000013466191 526887273 /nfs/dbraw/zinc/88/72/73/526887273.db2.gz BUOGUOJYOIYIDL-MDWZMJQESA-N 0 0 382.894 3.934 50 30 GHEARN O=C1C[C@H](c2cccc(Br)c2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000020739777 527031578 /nfs/dbraw/zinc/03/15/78/527031578.db2.gz LJXCEQGNIJVVTO-CQSZACIVSA-N 0 0 383.197 3.813 50 30 GHEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129361 527180919 /nfs/dbraw/zinc/18/09/19/527180919.db2.gz KEUXLWIQTBTHBJ-RHSMWYFYSA-N 0 0 394.858 3.815 50 30 GHEARN O=S(=O)(N/N=C/c1ccc(OCc2ccccc2F)cc1)c1ccccc1 ZINC000000657375 527203207 /nfs/dbraw/zinc/20/32/07/527203207.db2.gz MSEGCGQZDQJBIK-HYARGMPZSA-N 0 0 384.432 3.717 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)C(C)C ZINC000012389041 527292615 /nfs/dbraw/zinc/29/26/15/527292615.db2.gz NJTORAAUXVTBDK-UHFFFAOYSA-N 0 0 390.505 3.727 50 30 GHEARN N[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@@H](N)c1c(F)c(F)c(F)c(F)c1F ZINC000100009808 527337237 /nfs/dbraw/zinc/33/72/37/527337237.db2.gz FUWCXGXKHYMDGK-KBPBESRZSA-N 0 0 392.196 3.777 50 30 GHEARN O=C(Cn1ccc2ccc(Br)cc21)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095475325 527587632 /nfs/dbraw/zinc/58/76/32/527587632.db2.gz ZKLKNVQRAXZWCK-CYBMUJFWSA-N 0 0 390.241 3.662 50 30 GHEARN O=C(C#Cc1ccccc1)N1CCC(CCC(=O)NCc2ccc(F)cc2)CC1 ZINC000012579641 527663598 /nfs/dbraw/zinc/66/35/98/527663598.db2.gz GSSOXQCBCCTART-UHFFFAOYSA-N 0 0 392.474 3.512 50 30 GHEARN Cc1cc(C)cc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)c1 ZINC000046131457 570211995 /nfs/dbraw/zinc/21/19/95/570211995.db2.gz AREPWHVXSMBGDD-OAQYLSRUSA-N 0 0 394.519 3.746 50 30 GHEARN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726484 570221086 /nfs/dbraw/zinc/22/10/86/570221086.db2.gz RPHPTPVFMSKOSY-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 ZINC000001464415 570230712 /nfs/dbraw/zinc/23/07/12/570230712.db2.gz STVGUHIUFXFTNG-FNLSEGDXSA-N 0 0 399.903 3.799 50 30 GHEARN Cc1cccn2c(=O)c(/C=N/O)c(Nc3ccc(SC(F)F)cc3)nc12 ZINC000000945456 570230883 /nfs/dbraw/zinc/23/08/83/570230883.db2.gz DSZZAIJLILRSAQ-AWQFTUOYSA-N 0 0 376.388 3.869 50 30 GHEARN C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)CSc1ccc2nnc(C)n2n1 ZINC000011869920 570234265 /nfs/dbraw/zinc/23/42/65/570234265.db2.gz WQLWKHSFKJVWBF-IRXDYDNUSA-N 0 0 385.537 3.817 50 30 GHEARN N#Cc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 ZINC000011617156 570237852 /nfs/dbraw/zinc/23/78/52/570237852.db2.gz RTNWTVNQYUVRIR-UHFFFAOYSA-N 0 0 395.356 3.750 50 30 GHEARN C=CCOc1ccc(CN(C)Cc2nc(COc3ccc(OC)cc3)no2)cc1 ZINC000012792754 570238422 /nfs/dbraw/zinc/23/84/22/570238422.db2.gz NAPINDIEFLBYIJ-UHFFFAOYSA-N 0 0 395.459 3.854 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000001117423 570243568 /nfs/dbraw/zinc/24/35/68/570243568.db2.gz SXKPHEKBJGALLS-OAHLLOKOSA-N 0 0 385.464 3.974 50 30 GHEARN CC#CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000015064376 570246479 /nfs/dbraw/zinc/24/64/79/570246479.db2.gz DTINPXIBVOVMEF-LJQANCHMSA-N 0 0 380.419 3.961 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccncc1 ZINC000000778523 570250426 /nfs/dbraw/zinc/25/04/26/570250426.db2.gz KRKYSWAKSRBUQB-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN N#CCc1ccccc1[C@H](C#N)C(=O)CCC(=O)[C@@H](C#N)c1ccccc1CC#N ZINC000001613804 570266085 /nfs/dbraw/zinc/26/60/85/570266085.db2.gz MJDHQUIDGLCCOS-VXKWHMMOSA-N 0 0 394.434 3.652 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\c1ccccc1 ZINC000002141838 570275805 /nfs/dbraw/zinc/27/58/05/570275805.db2.gz AFEZZAWPSXSXTJ-IECUCWQJSA-N 0 0 398.484 3.954 50 30 GHEARN C=CCN1C(=O)N[C@H](c2csc(Br)c2)C(C(=O)OCC)=C1C ZINC000026434286 570306531 /nfs/dbraw/zinc/30/65/31/570306531.db2.gz ZEZNOOJCVIKFQA-CYBMUJFWSA-N 0 0 385.283 3.600 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cc(F)cc2c1OCOC2 ZINC000012936404 570311802 /nfs/dbraw/zinc/31/18/02/570311802.db2.gz GBCKMHJPUOYNCM-UHFFFAOYSA-N 0 0 382.347 3.613 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000016093915 570316085 /nfs/dbraw/zinc/31/60/85/570316085.db2.gz DCBFFZZLRFKQAS-UHFFFAOYSA-N 0 0 376.481 3.992 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)[C@H](C)NC(=O)C(C)(C)C)n2)c1C ZINC000012947390 570317487 /nfs/dbraw/zinc/31/74/87/570317487.db2.gz SMWDUWHFADWONI-ZDUSSCGKSA-N 0 0 388.537 3.904 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000003135582 570330313 /nfs/dbraw/zinc/33/03/13/570330313.db2.gz LUGMHHFDAFMFQG-KRWDZBQOSA-N 0 0 385.460 3.576 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NCCOc1ccc(C(C)(C)C)cc1 ZINC000022956522 570339179 /nfs/dbraw/zinc/33/91/79/570339179.db2.gz MHZJNWGUFFVQQK-UHFFFAOYSA-N 0 0 396.535 3.839 50 30 GHEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)COc3ccc4ccccc4c3)C2)c1 ZINC000575614302 570340215 /nfs/dbraw/zinc/34/02/15/570340215.db2.gz YQPIKXDHMDRQPK-OAQYLSRUSA-N 0 0 387.439 3.555 50 30 GHEARN C/C(Cl)=C\CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000013479799 570421077 /nfs/dbraw/zinc/42/10/77/570421077.db2.gz LILNKHWEQGJTKV-YIXHJXPBSA-N 0 0 393.940 3.876 50 30 GHEARN NC(=O)C(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 ZINC000409420680 570453727 /nfs/dbraw/zinc/45/37/27/570453727.db2.gz KLULDOQZSMDLFI-UHFFFAOYSA-N 0 0 378.137 3.676 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 ZINC000006531253 570468398 /nfs/dbraw/zinc/46/83/98/570468398.db2.gz DMHJTKJULUPHLH-OAQYLSRUSA-N 0 0 398.532 3.658 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)N1CCOCC1 ZINC000005215794 570512765 /nfs/dbraw/zinc/51/27/65/570512765.db2.gz VBDDVEOVAQMSGN-WQRHYEAKSA-N 0 0 385.803 3.787 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005800685 570535547 /nfs/dbraw/zinc/53/55/47/570535547.db2.gz DOBMPAXVYJDQNO-GOSISDBHSA-N 0 0 389.386 3.707 50 30 GHEARN C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCC[C@]3(CCCCO3)[C@H]2C#N)c1 ZINC000328588105 570642063 /nfs/dbraw/zinc/64/20/63/570642063.db2.gz TXGGNGFWQKAUAN-TWSMVNEUSA-N 0 0 381.476 3.998 50 30 GHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000012418829 570671307 /nfs/dbraw/zinc/67/13/07/570671307.db2.gz ZKGBYBQAXNCTTA-AATRIKPKSA-N 0 0 396.497 3.802 50 30 GHEARN N#Cc1ccc(CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000005796836 570691643 /nfs/dbraw/zinc/69/16/43/570691643.db2.gz IISFKHZAFKDJRC-UHFFFAOYSA-N 0 0 377.351 3.725 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1 ZINC000004736318 570729648 /nfs/dbraw/zinc/72/96/48/570729648.db2.gz ZCPPELLQOYVTSB-LLVKDONJSA-N 0 0 389.481 3.846 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1F ZINC000004741676 570729901 /nfs/dbraw/zinc/72/99/01/570729901.db2.gz AWGMUARKDAEZCW-UHFFFAOYSA-N 0 0 393.447 3.799 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OCCCC)CC(=O)N2 ZINC000086057962 570732417 /nfs/dbraw/zinc/73/24/17/570732417.db2.gz JFIDOSKVQPNEDU-AWEZNQCLSA-N 0 0 385.489 3.701 50 30 GHEARN NC(=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000013110631 570747002 /nfs/dbraw/zinc/74/70/02/570747002.db2.gz MRLJNOVOXJRVDJ-UHFFFAOYSA-N 0 0 396.312 3.818 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100973549 570783315 /nfs/dbraw/zinc/78/33/15/570783315.db2.gz RAQQIDWQCMOBRE-CAUPHXMNSA-N 0 0 386.498 3.676 50 30 GHEARN C[C@H](C(=O)Nc1ccccc1OC(F)F)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000082108695 570791359 /nfs/dbraw/zinc/79/13/59/570791359.db2.gz UEGFCQAEGFCASL-GFCCVEGCSA-N 0 0 395.381 3.974 50 30 GHEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@H]2c2ccc(Br)s2)C1 ZINC000018196014 570808584 /nfs/dbraw/zinc/80/85/84/570808584.db2.gz ZPZOLSHXMYILAC-ZDUSSCGKSA-N 0 0 379.283 3.760 50 30 GHEARN COc1cc2c(c(OC)c1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000018200477 570808918 /nfs/dbraw/zinc/80/89/18/570808918.db2.gz YMCHXYNUPJSRKO-HXUWFJFHSA-N 0 0 381.428 3.983 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018200628 570809013 /nfs/dbraw/zinc/80/90/13/570809013.db2.gz WHGCJJNTZUDZDV-DIFFPNOSSA-N 0 0 381.823 3.522 50 30 GHEARN O=c1[nH][nH]c2c1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199334 570809473 /nfs/dbraw/zinc/80/94/73/570809473.db2.gz WTRIMLAEMHNWLA-GFCCVEGCSA-N 0 0 378.201 3.581 50 30 GHEARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cccnc2)n2ncc(C#N)c2N1 ZINC000101491803 570825003 /nfs/dbraw/zinc/82/50/03/570825003.db2.gz GHNZBTKSWLJHEW-GOSISDBHSA-N 0 0 390.834 3.731 50 30 GHEARN CN1C(=O)/C(=C/c2ccccc2F)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000101695119 570829094 /nfs/dbraw/zinc/82/90/94/570829094.db2.gz QTXUQXMJZCGRAR-QUUARBKMSA-N 0 0 397.475 3.896 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)NCCCc2nc3cc(Cl)ccc3[nH]2)c1 ZINC000222570834 570831653 /nfs/dbraw/zinc/83/16/53/570831653.db2.gz CEOVWGZYURFMQS-UHFFFAOYSA-N 0 0 395.890 3.701 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000019138516 570852978 /nfs/dbraw/zinc/85/29/78/570852978.db2.gz LTSLEDCOTUMLEE-QUCCMNQESA-N 0 0 377.440 3.752 50 30 GHEARN COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@@](C)(O)[C@@H]2C(C)=O)c1 ZINC000170622435 570879766 /nfs/dbraw/zinc/87/97/66/570879766.db2.gz KQWXTPOCQXAJOE-SFHLNBCPSA-N 0 0 382.485 3.577 50 30 GHEARN C=CCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 ZINC000003645101 570880493 /nfs/dbraw/zinc/88/04/93/570880493.db2.gz YQORPFADPAMREZ-UHFFFAOYSA-N 0 0 383.395 3.565 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(N2CCCCC2)nc1 ZINC000032883892 570884527 /nfs/dbraw/zinc/88/45/27/570884527.db2.gz JEMUQMMBMGFVIJ-UHFFFAOYSA-N 0 0 375.432 3.888 50 30 GHEARN Cc1nnc([C@@H]2CCCN2C(=O)c2cccc(COc3cccc(C#N)c3)c2)o1 ZINC000089736267 570910566 /nfs/dbraw/zinc/91/05/66/570910566.db2.gz QREXSSUZGFPRFT-FQEVSTJZSA-N 0 0 388.427 3.806 50 30 GHEARN N#Cc1cccc(CS(=O)(=O)Oc2ccccc2C(=O)Nc2ccccc2)c1 ZINC000097252329 570911065 /nfs/dbraw/zinc/91/10/65/570911065.db2.gz OFSLGHKJPUTHBI-UHFFFAOYSA-N 0 0 392.436 3.719 50 30 GHEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc([N+](=O)[O-])c2)cc1 ZINC000003372297 570934710 /nfs/dbraw/zinc/93/47/10/570934710.db2.gz VDAYIAPNOLILBR-UHFFFAOYSA-N 0 0 391.387 3.633 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1 ZINC000000795014 570946672 /nfs/dbraw/zinc/94/66/72/570946672.db2.gz XGPXKLAAAKMNHM-YOEHRIQHSA-N 0 0 387.819 3.690 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=C2c3ccccc3CCc3ccccc32)cc1 ZINC000003212653 570947943 /nfs/dbraw/zinc/94/79/43/570947943.db2.gz QRVDAVHHUNOGBT-UHFFFAOYSA-N 0 0 376.481 3.825 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)OCc2csc([N+](=O)[O-])c2)c1C#N ZINC000047317642 570953550 /nfs/dbraw/zinc/95/35/50/570953550.db2.gz GGKUJQOLZBYOGW-UHFFFAOYSA-N 0 0 375.431 3.879 50 30 GHEARN C#CCN(C[C@H]1CCCO1)C(=O)NCc1ccc(N(C)c2ccccc2)c(F)c1 ZINC000072268230 570970802 /nfs/dbraw/zinc/97/08/02/570970802.db2.gz TYVOIQZIFCVDDX-HXUWFJFHSA-N 0 0 395.478 3.917 50 30 GHEARN C=CCN(Cc1ccccc1)C(=O)CN1C(=S)N=NC1c1ccc(C)cc1 ZINC000058201007 570983458 /nfs/dbraw/zinc/98/34/58/570983458.db2.gz NVGHDVBNSSSGBE-UHFFFAOYSA-N 0 0 378.501 3.757 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2cccc(C#N)c2)cs1 ZINC000012745204 570988410 /nfs/dbraw/zinc/98/84/10/570988410.db2.gz OPBCTWIDNVLRDG-UHFFFAOYSA-N 0 0 375.453 3.958 50 30 GHEARN Cc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2ccncc2)c1 ZINC000045939450 571000916 /nfs/dbraw/zinc/00/09/16/571000916.db2.gz IGXPZBCGIIMXOT-UHFFFAOYSA-N 0 0 387.487 3.854 50 30 GHEARN CN(C)C(=O)O/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1 ZINC000091695263 571026417 /nfs/dbraw/zinc/02/64/17/571026417.db2.gz BRUNUEPGSICCFR-SSDVNMTOSA-N 0 0 380.370 3.866 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000007763734 571033500 /nfs/dbraw/zinc/03/35/00/571033500.db2.gz QAHCELFKRLRWGJ-KPZWWZAWSA-N 0 0 389.550 3.877 50 30 GHEARN CCCCc1ccc(N=C2c3ccccc3N(CN3CCOCC3)C2=O)cc1 ZINC000252625059 571038791 /nfs/dbraw/zinc/03/87/91/571038791.db2.gz QBYAKQPQDGIXRD-UHFFFAOYSA-N 0 0 377.488 3.786 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Nc1cccc(OC)c1 ZINC000007781848 571046214 /nfs/dbraw/zinc/04/62/14/571046214.db2.gz AYVNKXSQWMVBPW-UHFFFAOYSA-N 0 0 394.431 3.974 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000097675947 836574651 /nfs/dbraw/zinc/57/46/51/836574651.db2.gz BHWUWYQSASKWDN-QINSGFPZSA-N 0 0 389.455 3.701 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nsc(-c3ccccc3)n2)n1 ZINC000002502416 861224960 /nfs/dbraw/zinc/22/49/60/861224960.db2.gz XCPHTMZOAWKKCL-UHFFFAOYSA-N 0 0 381.486 3.819 50 30 GHEARN O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000888104214 842644038 /nfs/dbraw/zinc/64/40/38/842644038.db2.gz NNIUGESOBXGKLV-UHFFFAOYSA-N 0 0 380.787 3.776 50 30 GHEARN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)CCC#N)cc3N2)cc1 ZINC000003011790 862106749 /nfs/dbraw/zinc/10/67/49/862106749.db2.gz GJZBKYCYTPYAHI-ZBFHGGJFSA-N 0 0 391.397 3.838 50 30 GHEARN COc1ccc(-c2ccc(C#N)c(OC(=O)c3ccc(F)cc3)n2)cc1OC ZINC000003051023 862147591 /nfs/dbraw/zinc/14/75/91/862147591.db2.gz SFEXEWKGSUDMGW-UHFFFAOYSA-N 0 0 378.359 3.996 50 30 GHEARN C=C1[C@@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]1C(=O)Nc1ccc(OCC)cc1 ZINC000003219133 862259787 /nfs/dbraw/zinc/25/97/87/862259787.db2.gz BHNLUNHGDVNJGF-WOJBJXKFSA-N 0 0 380.444 3.863 50 30 GHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccccc1[N+](=O)[O-] ZINC000008511542 856245362 /nfs/dbraw/zinc/24/53/62/856245362.db2.gz SOCZDGWRRLMYGJ-VXLYETTFSA-N 0 0 399.432 3.627 50 30 GHEARN C#Cc1cccc(NC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1 ZINC000040050685 856640923 /nfs/dbraw/zinc/64/09/23/856640923.db2.gz QCJKRUXAVBIRQL-UHFFFAOYSA-N 0 0 398.528 3.517 50 30 GHEARN Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N(C)c1ccccc1 ZINC000040267767 856718128 /nfs/dbraw/zinc/71/81/28/856718128.db2.gz SKIKAGMJQVJMOB-UHFFFAOYSA-N 0 0 398.444 3.514 50 30 GHEARN C=CCSc1nnc(NC(=O)c2cc(C3CC3)nc(SC)c2C#N)s1 ZINC000009057929 856738652 /nfs/dbraw/zinc/73/86/52/856738652.db2.gz ZCTPZQSFZCZMBF-UHFFFAOYSA-N 0 0 389.531 3.934 50 30 GHEARN C=CCSc1nnc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)s1 ZINC000009108566 856789859 /nfs/dbraw/zinc/78/98/59/856789859.db2.gz HIXMYHKMCBCPKN-UHFFFAOYSA-N 0 0 379.850 3.828 50 30 GHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000041258054 857194597 /nfs/dbraw/zinc/19/45/97/857194597.db2.gz HMBYXUMFZUEWQB-DSQUVOCVSA-N 0 0 381.495 3.751 50 30 GHEARN CC(=O)Nc1ccc(C(C)=NO[C@@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000255849871 857960553 /nfs/dbraw/zinc/96/05/53/857960553.db2.gz WXPUBNKMDBNRLU-LBPRGKRZSA-N 0 0 375.375 3.691 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc1Cl ZINC000012983236 859712111 /nfs/dbraw/zinc/71/21/11/859712111.db2.gz PRBAESZCWPEFCC-UHFFFAOYSA-N 0 0 386.810 3.954 50 30 GHEARN Cc1cc(=O)[nH]c(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)n1 ZINC000606346877 859834376 /nfs/dbraw/zinc/83/43/76/859834376.db2.gz RQYYECHAJWDRRR-UHFFFAOYSA-N 0 0 376.445 3.851 50 30 GHEARN O=S(=O)(c1ccc(N=C/C(Cl)=C/c2ccccc2)cc1)N1CCOCC1 ZINC000606375689 859835199 /nfs/dbraw/zinc/83/51/99/859835199.db2.gz ADCWLERGZBIASQ-UVPZNFJVSA-N 0 0 390.892 3.690 50 30 GHEARN Cn1ccnc1[C@@H]1CCCN(C(=O)/C=C\c2cn(CCC#N)c3ccccc23)C1 ZINC000606443339 859836245 /nfs/dbraw/zinc/83/62/45/859836245.db2.gz QGKWZWLZOYUSQI-ZBTAVZRMSA-N 0 0 387.487 3.708 50 30 GHEARN CON=C(C)c1ccc(OCC(=O)N[C@@H](C)Cc2c(F)cccc2F)c(C)c1 ZINC000606443533 859836545 /nfs/dbraw/zinc/83/65/45/859836545.db2.gz FKWLPWUUMXMGEP-AWEZNQCLSA-N 0 0 390.430 3.770 50 30 GHEARN Cc1cc(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] ZINC000080346618 860259725 /nfs/dbraw/zinc/25/97/25/860259725.db2.gz RNBCSAXPAKIKTK-UHFFFAOYSA-N 0 0 382.203 3.882 50 30 GHEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1c(C)nn(-c3ccccn3)c1C)C2 ZINC000095477442 860599623 /nfs/dbraw/zinc/59/96/23/860599623.db2.gz UINLWNMHEDDCPF-YBEGLDIGSA-N 0 0 375.428 3.724 50 30 GHEARN N#CCCSc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000095953414 860717034 /nfs/dbraw/zinc/71/70/34/860717034.db2.gz TWYMHORRUYUCOR-HNNXBMFYSA-N 0 0 383.473 3.776 50 30 GHEARN N#C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 ZINC000596736955 864451389 /nfs/dbraw/zinc/45/13/89/864451389.db2.gz UKQAPWIMQPLRFT-APWZRJJASA-N 0 0 397.500 3.864 50 30 GHEARN C[C@H](NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C#N)cc1)c1nccn1C ZINC000596900544 864525703 /nfs/dbraw/zinc/52/57/03/864525703.db2.gz PZHIHTAREYKDMC-AWEZNQCLSA-N 0 0 391.479 3.658 50 30 GHEARN C=CCOC(=O)c1c(N)n(-c2cccc(C(C)=O)c2)c2nc3ccccc3nc21 ZINC000002218416 882928136 /nfs/dbraw/zinc/92/81/36/882928136.db2.gz IAZRSEQQFDNURU-UHFFFAOYSA-N 0 0 386.411 3.701 50 30 GHEARN CC(=O)C(=C(C)N)C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C ZINC000101152858 887777841 /nfs/dbraw/zinc/77/78/41/887777841.db2.gz VHHMHQWFHMGNQR-RCCKNPSSSA-N 0 0 380.444 3.595 50 30 GHEARN COc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OC ZINC000102160368 891243828 /nfs/dbraw/zinc/24/38/28/891243828.db2.gz INLVXAKYZYCPMU-FYJGNVAPSA-N 0 0 395.455 3.741 50 30 GHEARN CCCOc1ccc(/C=C\C(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1OC ZINC000097992461 916049775 /nfs/dbraw/zinc/04/97/75/916049775.db2.gz JTHMFCYUQHIIFE-SDQBBNPISA-N 0 0 397.471 3.847 50 30 GHEARN CN(CCO)c1ccc(C=NN=C(C(=O)c2ccccc2)c2ccccc2)cc1 ZINC000254499395 916775161 /nfs/dbraw/zinc/77/51/61/916775161.db2.gz XCZGWHIUIGEYBY-UHFFFAOYSA-N 0 0 385.467 3.821 50 30 GHEARN Oc1ccc(C=Nn2c(-c3ccco3)csc2=Nc2cccnc2)c(O)c1 ZINC000254554851 916809622 /nfs/dbraw/zinc/80/96/22/916809622.db2.gz GCIWFUYKVSPVTR-UHFFFAOYSA-N 0 0 378.413 3.730 50 30 GHEARN COc1cccc(C=Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1O ZINC000254699001 916887471 /nfs/dbraw/zinc/88/74/71/916887471.db2.gz DXGABNLPRVTAQJ-UHFFFAOYSA-N 0 0 396.468 3.977 50 30 GHEARN CC(=NOCC(=O)N1[C@H](C)CCC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000254834444 917084687 /nfs/dbraw/zinc/08/46/87/917084687.db2.gz IUIDBAQVTBBOKP-BETUJISGSA-N 0 0 378.423 3.962 50 30 GHEARN CCOc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)ccc1OC ZINC000007586472 919477468 /nfs/dbraw/zinc/47/74/68/919477468.db2.gz QUDVYBPREGTXOW-XBXARRHUSA-N 0 0 385.435 3.966 50 30 GHEARN N#Cc1ccc(N2CC[C@@H](N3CCO[C@H](c4ccc(F)c(Cl)c4)C3)C2=O)cc1 ZINC000066845080 926353805 /nfs/dbraw/zinc/35/38/05/926353805.db2.gz BUMPGZONRLZIIS-UXHICEINSA-N 0 0 399.853 3.530 50 30 GHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2)cc1OC ZINC000004516893 230835154 /nfs/dbraw/zinc/83/51/54/230835154.db2.gz FTPXXXVTXIPZHD-UHFFFAOYSA-N 0 0 376.416 3.733 50 30 GHEARN O=C(Nc1cccc(NS(=O)(=O)c2ccccc2)c1)c1conc1C1CC1 ZINC000328592770 231045617 /nfs/dbraw/zinc/04/56/17/231045617.db2.gz DWSTWFHQVVXWAG-UHFFFAOYSA-N 0 0 383.429 3.989 50 30 GHEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccccc2)nc2onc(C)c21 ZINC000014198988 203777237 /nfs/dbraw/zinc/77/72/37/203777237.db2.gz VQTXTGHFJQMKFC-UHFFFAOYSA-N 0 0 391.427 3.556 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3ccccc3F)C12 ZINC000009012360 203838101 /nfs/dbraw/zinc/83/81/01/203838101.db2.gz FVKPJXSONXCYPI-FKIZINRSSA-N 0 0 376.391 3.539 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000000720271 203850739 /nfs/dbraw/zinc/85/07/39/203850739.db2.gz GPFPABFAUMUONF-CQSZACIVSA-N 0 0 382.243 3.848 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC ZINC000001085024 203882399 /nfs/dbraw/zinc/88/23/99/203882399.db2.gz YGWPCTDCTCSYJO-KRWDZBQOSA-N 0 0 385.460 3.576 50 30 GHEARN N#Cc1ccccc1COc1c(Cl)cc(/C=C2/NC(=O)NC2=O)cc1Cl ZINC000004696486 204065478 /nfs/dbraw/zinc/06/54/78/204065478.db2.gz DFEAHZLQIJJUEN-VIZOYTHASA-N 0 0 388.210 3.624 50 30 GHEARN CSc1nc2n(n1)[C@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)CCCC1=N2 ZINC000004736972 204070415 /nfs/dbraw/zinc/07/04/15/204070415.db2.gz NCFXTEDIBFWLLS-CQSZACIVSA-N 0 0 391.840 3.584 50 30 GHEARN CCN(CC)c1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1 ZINC000004412225 204044450 /nfs/dbraw/zinc/04/44/50/204044450.db2.gz YQEWPIRPFSEQCR-SFHVURJKSA-N 0 0 383.521 3.868 50 30 GHEARN O=[N+]([O-])c1ccc(NN=Cc2ccccc2OS(=O)(=O)c2ccccc2)cc1 ZINC000004511893 204048301 /nfs/dbraw/zinc/04/83/01/204048301.db2.gz KGYVKNFUZXNVIS-XSFVSMFZSA-N 0 0 397.412 3.809 50 30 GHEARN COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1OC)CC(C)(C)O2 ZINC000004669208 204061773 /nfs/dbraw/zinc/06/17/73/204061773.db2.gz CHPMNUUZHCMYGZ-CJLVFECKSA-N 0 0 385.489 3.956 50 30 GHEARN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccco2)C1=O ZINC000004688400 204064310 /nfs/dbraw/zinc/06/43/10/204064310.db2.gz VKVFWLIGSRKUMS-XNTDXEJSSA-N 0 0 388.217 3.919 50 30 GHEARN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 ZINC000005129746 204113787 /nfs/dbraw/zinc/11/37/87/204113787.db2.gz LSRGRERCKUKZSH-KRWDZBQOSA-N 0 0 377.469 3.739 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc(F)c2)c1=O ZINC000005268783 204122884 /nfs/dbraw/zinc/12/28/84/204122884.db2.gz XWBXTMUWNZVARS-UHFFFAOYSA-N 0 0 381.794 3.813 50 30 GHEARN O=C(/C=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21)c1ccc(Br)s1 ZINC000005013455 204102390 /nfs/dbraw/zinc/10/23/90/204102390.db2.gz GQYIDEVZGJEETO-TWGQIWQCSA-N 0 0 379.191 3.637 50 30 GHEARN COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OC ZINC000005054668 204107064 /nfs/dbraw/zinc/10/70/64/204107064.db2.gz PMTFBQGXUCBLME-YBEGLDIGSA-N 0 0 388.420 3.743 50 30 GHEARN CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(C)c(C)c(C)c2C#N)cc1 ZINC000005089134 204109482 /nfs/dbraw/zinc/10/94/82/204109482.db2.gz XZTPWOMYHYEUAC-CQSZACIVSA-N 0 0 382.489 3.956 50 30 GHEARN COC(=O)c1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1 ZINC000005787989 204151236 /nfs/dbraw/zinc/15/12/36/204151236.db2.gz QUGUQWNPSSCBRD-QGZVFWFLSA-N 0 0 384.819 3.637 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000005923799 204157279 /nfs/dbraw/zinc/15/72/79/204157279.db2.gz BSUHBANPVPNETD-MRXNPFEDSA-N 0 0 397.500 3.845 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000005409216 204130510 /nfs/dbraw/zinc/13/05/10/204130510.db2.gz TWPBIHBYUATHRE-YOEHRIQHSA-N 0 0 387.432 3.645 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000005409087 204131236 /nfs/dbraw/zinc/13/12/36/204131236.db2.gz RGYARUQPTKANAB-HXUWFJFHSA-N 0 0 386.407 3.879 50 30 GHEARN Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 ZINC000005452213 204133368 /nfs/dbraw/zinc/13/33/68/204133368.db2.gz YJBLHJYIROHWMQ-UHFFFAOYSA-N 0 0 390.468 3.605 50 30 GHEARN N#Cc1ccc(CSc2nnc(NC(=O)COCc3ccccc3)s2)cc1 ZINC000006834267 204214209 /nfs/dbraw/zinc/21/42/09/204214209.db2.gz DLDWPOPOGTZUDC-UHFFFAOYSA-N 0 0 396.497 3.857 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006238888 204172855 /nfs/dbraw/zinc/17/28/55/204172855.db2.gz HMFXLRUGMRQLOH-SFHVURJKSA-N 0 0 385.847 3.955 50 30 GHEARN N#Cc1c(NC(=S)NC(=O)COc2ccccc2Cl)sc2c1CCC2 ZINC000006258721 204173083 /nfs/dbraw/zinc/17/30/83/204173083.db2.gz OIUVVBYHWGWSCA-UHFFFAOYSA-N 0 0 391.905 3.654 50 30 GHEARN CC(C)n1cnnc1SCc1cc(=O)n2c3ccccc3sc2c1C#N ZINC000007783504 204250861 /nfs/dbraw/zinc/25/08/61/204250861.db2.gz UGVCVOPWVBOKQT-UHFFFAOYSA-N 0 0 381.486 3.851 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccccc2c1=O ZINC000008230320 204266895 /nfs/dbraw/zinc/26/68/95/204266895.db2.gz BBBKRFPDCIGMHA-UHFFFAOYSA-N 0 0 392.484 3.655 50 30 GHEARN CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccncc1 ZINC000009494690 204312961 /nfs/dbraw/zinc/31/29/61/204312961.db2.gz AXQLVUGZLJKPOX-UHFFFAOYSA-N 0 0 398.879 3.616 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1coc(-c2cccs2)n1 ZINC000010879959 204339526 /nfs/dbraw/zinc/33/95/26/204339526.db2.gz JNRXMCHJVDOHHX-UHFFFAOYSA-N 0 0 378.413 3.897 50 30 GHEARN O=C1N/C(=N/N=C/c2cccs2)S[C@H]1Cc1ccc(Br)cc1 ZINC000009108642 204299066 /nfs/dbraw/zinc/29/90/66/204299066.db2.gz WXBLETVCMNYDOC-YRUBURHZSA-N 0 0 394.319 3.675 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)CCc1ncc(-c2ccc(F)cc2)o1 ZINC000012262677 204387973 /nfs/dbraw/zinc/38/79/73/204387973.db2.gz UZBSFUXQNVUJEJ-UHFFFAOYSA-N 0 0 399.403 3.528 50 30 GHEARN NC(=O)[C@]1(c2nc(-c3ccc(Br)cc3)cs2)OC12CCCCC2 ZINC000012250614 204388012 /nfs/dbraw/zinc/38/80/12/204388012.db2.gz QQUODICXJJQMFA-QGZVFWFLSA-N 0 0 393.306 3.986 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2ccccc2C#N)cs1 ZINC000012747479 204440281 /nfs/dbraw/zinc/44/02/81/204440281.db2.gz MADKRFPVXXOAIJ-UHFFFAOYSA-N 0 0 375.453 3.958 50 30 GHEARN Cc1nc2ccccc2nc1[C@@H]1c2c(=O)[nH][nH]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000018200371 204618333 /nfs/dbraw/zinc/61/83/33/204618333.db2.gz TYPKYOFQIHMDFH-INIZCTEOSA-N 0 0 375.432 3.568 50 30 GHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc2ccccc21 ZINC000035335102 204986607 /nfs/dbraw/zinc/98/66/07/204986607.db2.gz NUDBYVRQQNFZPY-UHFFFAOYSA-N 0 0 393.468 3.563 50 30 GHEARN CC1CCN(C(=O)[C@H]2CCCN(c3oc(-c4cccs4)nc3C#N)C2)CC1 ZINC000041157774 205078810 /nfs/dbraw/zinc/07/88/10/205078810.db2.gz CKEIXDYJAOQSAB-HNNXBMFYSA-N 0 0 384.505 3.750 50 30 GHEARN CCOC(=O)/C=C/c1ccc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1 ZINC000059772075 205180723 /nfs/dbraw/zinc/18/07/23/205180723.db2.gz RVJREFVRUZMQBQ-BJMVGYQFSA-N 0 0 390.848 3.589 50 30 GHEARN Cc1csc(SCc2ccc(C(=O)N[C@]3(C#N)CCSC3)cc2)n1 ZINC000071957002 205301102 /nfs/dbraw/zinc/30/11/02/205301102.db2.gz GUVDWGXLORBZST-KRWDZBQOSA-N 0 0 375.544 3.873 50 30 GHEARN COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2c1ncccc1C#N ZINC000077454917 205362352 /nfs/dbraw/zinc/36/23/52/205362352.db2.gz ZJMLYDISISJGRT-FPOVZHCZSA-N 0 0 396.450 3.623 50 30 GHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3ccccc3)sc2C1 ZINC000004280348 205741642 /nfs/dbraw/zinc/74/16/42/205741642.db2.gz RFRZUIMSZBJEDI-CMDGGOBGSA-N 0 0 381.457 3.786 50 30 GHEARN COc1cccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 ZINC000006220907 205774647 /nfs/dbraw/zinc/77/46/47/205774647.db2.gz HBJIJLBBXXSEDO-UHFFFAOYSA-N 0 0 382.470 3.963 50 30 GHEARN N#Cc1cccnc1N1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000070929271 136165344 /nfs/dbraw/zinc/16/53/44/136165344.db2.gz ODJCONDKVVLYBG-UHFFFAOYSA-N 0 0 389.286 3.906 50 30 GHEARN N#Cc1ccc(N2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)nc1 ZINC000095502316 136179843 /nfs/dbraw/zinc/17/98/43/136179843.db2.gz VRRQPYJLXPMXLW-UHFFFAOYSA-N 0 0 390.487 3.627 50 30 GHEARN N#Cc1ccc(N2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N(C2CC2)C3)nc1 ZINC000096179613 136185077 /nfs/dbraw/zinc/18/50/77/136185077.db2.gz SKEZIESZUCYYHK-NRFANRHFSA-N 0 0 386.499 3.718 50 30 GHEARN COc1ccccc1NC(=O)OCC#CCOC(=O)Nc1ccccc1OC ZINC000001761768 534178616 /nfs/dbraw/zinc/17/86/16/534178616.db2.gz DHQFFXQGIHKPIX-UHFFFAOYSA-N 0 0 384.388 3.504 50 30 GHEARN C#CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000015013183 518319430 /nfs/dbraw/zinc/31/94/30/518319430.db2.gz DACKALFWGRDKPE-GZTJUZNOSA-N 0 0 396.830 3.848 50 30 GHEARN C=CC(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F ZINC000095681769 518682428 /nfs/dbraw/zinc/68/24/28/518682428.db2.gz UMWCHHTXFDYJDZ-RXMQYKEDSA-N 0 0 398.168 3.570 50 30 GHEARN C=CCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(Cl)cc1 ZINC000036002068 518758758 /nfs/dbraw/zinc/75/87/58/518758758.db2.gz GEOMNNDSYXDLDR-UHFFFAOYSA-N 0 0 388.851 3.583 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)cc(C)c3)c2C)C(=O)NC1=S ZINC000012362906 518830913 /nfs/dbraw/zinc/83/09/13/518830913.db2.gz BGDFXXKUYPRLJD-UNOMPAQXSA-N 0 0 393.512 3.524 50 30 GHEARN C=CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2)C1=O ZINC000032094543 518875911 /nfs/dbraw/zinc/87/59/11/518875911.db2.gz ARKGAYCVFVTTFY-QHCPKHFHSA-N 0 0 384.439 3.991 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)N2CCCc3ccccc32)cc1 ZINC000096450212 519017005 /nfs/dbraw/zinc/01/70/05/519017005.db2.gz SGHCBJBLWHFFLF-KAMYIIQDSA-N 0 0 377.440 3.787 50 30 GHEARN C=CCc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000019973742 519130397 /nfs/dbraw/zinc/13/03/97/519130397.db2.gz FMKQMVIUOYJBRP-UHFFFAOYSA-N 0 0 379.456 3.830 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccccc1Cl ZINC000000949306 519160599 /nfs/dbraw/zinc/16/05/99/519160599.db2.gz XNSRACDGVLPBAA-UHFFFAOYSA-N 0 0 385.876 3.967 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C ZINC000012851252 519172382 /nfs/dbraw/zinc/17/23/82/519172382.db2.gz RCJATWCZPNRDEK-UHFFFAOYSA-N 0 0 395.326 3.883 50 30 GHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1F ZINC000002237480 519193459 /nfs/dbraw/zinc/19/34/59/519193459.db2.gz QVCNWNMRJJHBKM-UHFFFAOYSA-N 0 0 388.493 3.986 50 30 GHEARN C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Cl)cc1 ZINC000003282291 519200494 /nfs/dbraw/zinc/20/04/94/519200494.db2.gz RMYVPPXLUBRSGH-UHFFFAOYSA-N 0 0 376.913 3.889 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nc2sc(CC)cc2c1=O ZINC000000909625 519222964 /nfs/dbraw/zinc/22/29/64/519222964.db2.gz FSKFYAHIEGCGTL-UHFFFAOYSA-N 0 0 385.514 3.937 50 30 GHEARN CCCCCCCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000098043473 520048709 /nfs/dbraw/zinc/04/87/09/520048709.db2.gz BFLDAJGOFIGUJA-UHFFFAOYSA-N 0 0 384.480 3.587 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102515799 520559026 /nfs/dbraw/zinc/55/90/26/520559026.db2.gz XKTJEZGZFFDHEK-SELCWUDQSA-N 0 0 380.400 3.817 50 30 GHEARN CCC(CC)C(=O)N1CCC(=NOCC(=O)Nc2ccc(C)c(F)c2)CC1 ZINC000032932719 521486329 /nfs/dbraw/zinc/48/63/29/521486329.db2.gz IEAFROAHIFBJDH-UHFFFAOYSA-N 0 0 377.460 3.504 50 30 GHEARN CN(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)Cc1ccccc1N1CCCCC1 ZINC000082111898 522404702 /nfs/dbraw/zinc/40/47/02/522404702.db2.gz JITJAYNBFWPTFG-UHFFFAOYSA-N 0 0 393.491 3.567 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C1/S/C(=N/c2ccc(C)cc2)NC1=O ZINC000015012537 522817829 /nfs/dbraw/zinc/81/78/29/522817829.db2.gz MCVVKYBDKUEFCH-VCHYOVAHSA-N 0 0 384.457 3.912 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000019830929 522878844 /nfs/dbraw/zinc/87/88/44/522878844.db2.gz QJKUARJAKPOZKK-IBGZPJMESA-N 0 0 393.439 3.570 50 30 biogenic GHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036257144 522895935 /nfs/dbraw/zinc/89/59/35/522895935.db2.gz HGJZMMBWDMNOLH-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN COc1cc2c(cc1C)/C(=N\OC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2 ZINC000005059908 522995910 /nfs/dbraw/zinc/99/59/10/522995910.db2.gz SNDJTVHJVZTWCA-QJOMJCCJSA-N 0 0 399.443 3.927 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000102930723 523275114 /nfs/dbraw/zinc/27/51/14/523275114.db2.gz HJCORSXGJIEIBC-SELCWUDQSA-N 0 0 385.847 3.798 50 30 GHEARN COc1ccc(/N=C2\SCC(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000018119433 523469233 /nfs/dbraw/zinc/46/92/33/523469233.db2.gz ONSBTJOSCNLELB-MRCUWXFGSA-N 0 0 386.473 3.518 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000016741705 523572711 /nfs/dbraw/zinc/57/27/11/523572711.db2.gz FHQXGGUKIBWYTL-GOSISDBHSA-N 0 0 383.419 3.998 50 30 GHEARN COc1ccc(C(=O)C[C@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000002119118 523594708 /nfs/dbraw/zinc/59/47/08/523594708.db2.gz NEPBDEDAABKOQS-OAHLLOKOSA-N 0 0 385.416 3.610 50 30 biogenic GHEARN CCc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000017081102 523858795 /nfs/dbraw/zinc/85/87/95/523858795.db2.gz QBWUXCBEEZRZDL-YDZHTSKRSA-N 0 0 396.516 3.877 50 30 GHEARN COc1ccc(CCC(=O)N2CCS/C2=N\Cc2ccccc2)cc1OC ZINC000002651291 523920744 /nfs/dbraw/zinc/92/07/44/523920744.db2.gz FPORTMJDXLJOKI-DQRAZIAOSA-N 0 0 384.501 3.768 50 30 GHEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019535719 525385207 /nfs/dbraw/zinc/38/52/07/525385207.db2.gz KKHHYYIYNKEVRY-FQEVSTJZSA-N 0 0 385.460 3.623 50 30 GHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNc1cccnc1 ZINC000020575643 534853536 /nfs/dbraw/zinc/85/35/36/534853536.db2.gz DUCJGHUIGCGIAX-ATVHPVEESA-N 0 0 397.481 3.629 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc1 ZINC000016995415 525400034 /nfs/dbraw/zinc/40/00/34/525400034.db2.gz JRXPFABARVPBAL-VFNWGFHPSA-N 0 0 390.418 3.842 50 30 GHEARN COc1ccc2c(c1)CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000005060080 525511783 /nfs/dbraw/zinc/51/17/83/525511783.db2.gz YDZRILLIRJCVBT-OQKWZONESA-N 0 0 385.416 3.618 50 30 GHEARN Cc1c(C)c(C)c(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccccc2)c(C)c1C ZINC000017081100 525674317 /nfs/dbraw/zinc/67/43/17/525674317.db2.gz KBWVGGNBXMZPAX-FMCGGJTJSA-N 0 0 396.516 3.931 50 30 GHEARN COc1cccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1O ZINC000005662039 525773445 /nfs/dbraw/zinc/77/34/45/525773445.db2.gz RIBVYXRIQNEASU-OEAKJJBVSA-N 0 0 386.411 3.546 50 30 GHEARN C[C@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)NC1(C#N)CCCCC1 ZINC000014812102 525878405 /nfs/dbraw/zinc/87/84/05/525878405.db2.gz YMTUYHCRDFSXSR-OFAQMXQXSA-N 0 0 377.444 3.522 50 30 GHEARN CC#CC(=O)N1CCC[C@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 ZINC000012433168 526285984 /nfs/dbraw/zinc/28/59/84/526285984.db2.gz HZZLMKVIYSAVFY-IBGZPJMESA-N 0 0 376.456 3.563 50 30 GHEARN O=C(OCC#CCSc1nc2ccccc2o1)c1cc2ccccc2oc1=O ZINC000009614770 526415045 /nfs/dbraw/zinc/41/50/45/526415045.db2.gz ZQNQPWFXBOMPFW-UHFFFAOYSA-N 0 0 391.404 3.887 50 30 GHEARN N#CC1(c2ccccc2)CCN([C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000018093439 526439480 /nfs/dbraw/zinc/43/94/80/526439480.db2.gz SPVUTQDZIWSCNY-IBGZPJMESA-N 0 0 393.874 3.529 50 30 GHEARN N#C[C@H]1CN(Cc2c[nH]nc2-c2cccc(Cl)c2)CCN1Cc1ccccc1 ZINC000095453843 526513638 /nfs/dbraw/zinc/51/36/38/526513638.db2.gz RSCPABJJAJWFSC-NRFANRHFSA-N 0 0 391.906 3.940 50 30 GHEARN Clc1ccc(-c2nnc3ccc(N=NCc4ccc5c(c4)OCO5)nn32)cc1 ZINC000004625395 526935740 /nfs/dbraw/zinc/93/57/40/526935740.db2.gz MFVKWDFGFAWLPL-UFFVCSGVSA-N 0 0 392.806 3.619 50 30 GHEARN N[C@H](c1c(F)c(F)c(F)c(F)c1F)[C@H](N)c1c(F)c(F)c(F)c(F)c1F ZINC000100031920 527391233 /nfs/dbraw/zinc/39/12/33/527391233.db2.gz FUWCXGXKHYMDGK-ZIAGYGMSSA-N 0 0 392.196 3.777 50 30 GHEARN O=C(CN1CCN(c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1 ZINC000020523152 527587383 /nfs/dbraw/zinc/58/73/83/527587383.db2.gz FRMKHGVMMRJVJR-UHFFFAOYSA-N 0 0 385.537 3.996 50 30 GHEARN O=C(N=C(NCc1cccnc1)Nc1cc(F)cc(F)c1)c1cccc(F)c1 ZINC000046128712 570210855 /nfs/dbraw/zinc/21/08/55/570210855.db2.gz NXMBHRNDWGZRLU-UHFFFAOYSA-N 0 0 384.361 3.897 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1 ZINC000046131730 570211922 /nfs/dbraw/zinc/21/19/22/570211922.db2.gz AHJJYXCPUORWHJ-HNNXBMFYSA-N 0 0 393.821 3.995 50 30 GHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000019761568 570216877 /nfs/dbraw/zinc/21/68/77/570216877.db2.gz YLJRBQBIFBEZFN-VLIAUNLRSA-N 0 0 385.435 3.516 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(C(=O)OC)cc2)c1C ZINC000006084707 570239684 /nfs/dbraw/zinc/23/96/84/570239684.db2.gz LVXZYXNSVKVCKA-DHZHZOJOSA-N 0 0 381.428 3.517 50 30 GHEARN O=[N+]([O-])c1ccc(N=NCc2ccc(OCc3ccc4c(c3)OCO4)cc2)nc1 ZINC000006276540 570240926 /nfs/dbraw/zinc/24/09/26/570240926.db2.gz VXEJVYCGRIHSML-LSHDLFTRSA-N 0 0 392.371 3.744 50 30 GHEARN C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21 ZINC000000975432 570250911 /nfs/dbraw/zinc/25/09/11/570250911.db2.gz YNRSVCXXYDQWLD-ZCXUNETKSA-N 0 0 392.505 3.991 50 30 GHEARN COc1ccc([C@@H]2CCCN2CC(=O)N(C)C2(C#N)CCC(C)CC2)c(OC)c1 ZINC000012862072 570268246 /nfs/dbraw/zinc/26/82/46/570268246.db2.gz JWHOJHCDUUTIKX-GTPZEUEISA-N 0 0 399.535 3.772 50 30 GHEARN O=C(NC(Nc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000002323034 570282549 /nfs/dbraw/zinc/28/25/49/570282549.db2.gz AOXAJHIKBJCHNU-UHFFFAOYSA-N 0 0 381.251 3.884 50 30 GHEARN C=CCN(C(=O)c1ccc(=O)n(CCC)n1)c1nc(-c2ccccc2)cs1 ZINC000023688421 570300606 /nfs/dbraw/zinc/30/06/06/570300606.db2.gz ZIKCIFVECYJNBO-UHFFFAOYSA-N 0 0 380.473 3.610 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC ZINC000002776590 570301080 /nfs/dbraw/zinc/30/10/80/570301080.db2.gz VVFAQQJSTJHJFY-FQEVSTJZSA-N 0 0 385.460 3.625 50 30 GHEARN CN(C)/C=C/C(=O)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000072233831 570319102 /nfs/dbraw/zinc/31/91/02/570319102.db2.gz SDYSZYJGXMZDFC-JLHYYAGUSA-N 0 0 376.472 3.739 50 30 GHEARN CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Br)=C2)cc1 ZINC000002955493 570319838 /nfs/dbraw/zinc/31/98/38/570319838.db2.gz PZIMGLKUBUTHCB-LDADJPATSA-N 0 0 382.279 3.532 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000000784858 570328963 /nfs/dbraw/zinc/32/89/63/570328963.db2.gz KBFGGVBJOJUAJD-UHFFFAOYSA-N 0 0 385.876 3.967 50 30 GHEARN O=C(Cc1c[nH]c2ccccc12)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610457 570385902 /nfs/dbraw/zinc/38/59/02/570385902.db2.gz JPIHFVCVHCQKKD-UHFFFAOYSA-N 0 0 386.373 3.928 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000005063687 570409085 /nfs/dbraw/zinc/40/90/85/570409085.db2.gz GCXLDJMTNJWRBL-JTQLQIEISA-N 0 0 399.497 3.600 50 30 GHEARN COc1ccc(N2C(=O)C[C@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000100631600 570419661 /nfs/dbraw/zinc/41/96/61/570419661.db2.gz RXOZVAQMDRYKDI-SFHVURJKSA-N 0 0 395.484 3.585 50 30 GHEARN O=C1c2ccccc2C(=O)N1/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1 ZINC000002312533 570470398 /nfs/dbraw/zinc/47/03/98/570470398.db2.gz GNGGZOMZRKKGJS-NUGSKGIGSA-N 0 0 396.765 3.692 50 30 GHEARN C=CCN1c2ccc(Cl)cc2[C@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000006659956 570523665 /nfs/dbraw/zinc/52/36/65/570523665.db2.gz KWRRDWGPPIGECR-OAQYLSRUSA-N 0 0 385.847 3.732 50 30 GHEARN COc1ccc([C@H](C#N)NC(=O)/C=C/c2nc3ccccc3s2)c(OC)c1 ZINC000071847787 570633232 /nfs/dbraw/zinc/63/32/32/570633232.db2.gz IGBYFGJCSCQDFQ-SCOAYWHSSA-N 0 0 379.441 3.708 50 30 GHEARN CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C#N)nc21 ZINC000000855551 570662236 /nfs/dbraw/zinc/66/22/36/570662236.db2.gz ZZRAECUAWNOJJY-UHFFFAOYSA-N 0 0 388.456 3.602 50 30 GHEARN CCCN1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2C1 ZINC000000870367 570679109 /nfs/dbraw/zinc/67/91/09/570679109.db2.gz LNAZFNROEFHGSW-UHFFFAOYSA-N 0 0 384.530 3.515 50 30 GHEARN Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012756239 570710323 /nfs/dbraw/zinc/71/03/23/570710323.db2.gz LDIBIXDGOCQORN-CQSZACIVSA-N 0 0 389.879 3.722 50 30 GHEARN CCC(=O)Nc1cccc(NC(=O)CCc2c(C)nn(CCC#N)c2C)c1C ZINC000013012002 570741979 /nfs/dbraw/zinc/74/19/79/570741979.db2.gz UATPDXPFFBZUKC-UHFFFAOYSA-N 0 0 381.480 3.642 50 30 GHEARN COC(=O)c1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C#N)c1C ZINC000000998131 570742540 /nfs/dbraw/zinc/74/25/40/570742540.db2.gz SODNFBVNZVZUHD-JTQLQIEISA-N 0 0 378.837 3.774 50 30 GHEARN CCCN(CCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000000986113 570743802 /nfs/dbraw/zinc/74/38/02/570743802.db2.gz YRMINTMRUZDYRU-UHFFFAOYSA-N 0 0 398.528 3.994 50 30 GHEARN COc1cc(OC)cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1 ZINC000000996498 570744062 /nfs/dbraw/zinc/74/40/62/570744062.db2.gz IQVGXUOWQVYHKF-UHFFFAOYSA-N 0 0 388.445 3.763 50 30 GHEARN COc1ccc2nc(NC(N)=NC(=S)Nc3ccc(C)c(C)c3)nc(C)c2c1 ZINC000013125589 570747981 /nfs/dbraw/zinc/74/79/81/570747981.db2.gz OFWHZKWSCCYPHA-UHFFFAOYSA-N 0 0 394.504 3.908 50 30 GHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccccc1 ZINC000001080001 570750760 /nfs/dbraw/zinc/75/07/60/570750760.db2.gz WHEMSCCUAMVRDZ-UWJYYQICSA-N 0 0 381.428 3.545 50 30 GHEARN CCOc1ccc(Nc2oc(/C=C3/SC(=S)N(C)C3=O)nc2C#N)cc1 ZINC000001085246 570751744 /nfs/dbraw/zinc/75/17/44/570751744.db2.gz KPKHVBYEBKGTOF-MDWZMJQESA-N 0 0 386.458 3.520 50 30 GHEARN COc1cc(OC)cc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000004451161 570783720 /nfs/dbraw/zinc/78/37/20/570783720.db2.gz CRYWRILZWVNKGC-ZLNRFVROSA-N 0 0 399.450 3.694 50 30 GHEARN COc1ccc(C[C@@H]2S/C(=N\N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000018209399 570810150 /nfs/dbraw/zinc/81/01/50/570810150.db2.gz ZDVUJQLOGKMRJM-SLCIXIPPSA-N 0 0 387.892 3.903 50 30 GHEARN N#Cc1cc(C#N)c(SCC(=O)N(c2ccccc2)c2ccccc2)nc1N ZINC000018240449 570811823 /nfs/dbraw/zinc/81/18/23/570811823.db2.gz BQZZINUVKZWVJA-UHFFFAOYSA-N 0 0 385.452 3.864 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nnc(C3CC3)n2C)c1C#N ZINC000012473888 570821130 /nfs/dbraw/zinc/82/11/30/570821130.db2.gz KBLIEMFPXBNAIH-UHFFFAOYSA-N 0 0 398.536 3.828 50 30 GHEARN COC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccs2)cc1 ZINC000004516885 570832846 /nfs/dbraw/zinc/83/28/46/570832846.db2.gz OGLKKAMJWLONOQ-UHFFFAOYSA-N 0 0 380.429 3.564 50 30 GHEARN Cc1nn(CC(=O)c2c3ccccc3[nH]c2-c2ccccc2)c(=O)c(C#N)c1C ZINC000007384748 570835593 /nfs/dbraw/zinc/83/55/93/570835593.db2.gz HKLBPIRJWMRHNN-UHFFFAOYSA-N 0 0 382.423 3.763 50 30 GHEARN COc1cc(C2=Nc3ncnn3/C2=N/Cc2ccccc2)ccc1OC(C)C ZINC000102651076 570855517 /nfs/dbraw/zinc/85/55/17/570855517.db2.gz BVPRDWGCLNDPJA-LSDHQDQOSA-N 0 0 375.432 3.655 50 30 GHEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)C(C)C ZINC000004717573 570856563 /nfs/dbraw/zinc/85/65/63/570856563.db2.gz CWCZQQCFPXHNTR-UHFFFAOYSA-N 0 0 382.504 3.830 50 30 GHEARN COc1cc(OC)cc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000014734675 570857962 /nfs/dbraw/zinc/85/79/62/570857962.db2.gz FWJAABFGXABPBS-GFCCVEGCSA-N 0 0 386.473 3.779 50 30 GHEARN N#C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(s1)CCCCC2 ZINC000103505201 570885755 /nfs/dbraw/zinc/88/57/55/570885755.db2.gz VRTXZYMXRAYVJQ-OAHLLOKOSA-N 0 0 396.468 3.749 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000104182165 570896907 /nfs/dbraw/zinc/89/69/07/570896907.db2.gz VDVGBRLVYCTSPD-SELCWUDQSA-N 0 0 376.437 3.765 50 30 GHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc2ccccc21 ZINC000016671332 570930329 /nfs/dbraw/zinc/93/03/29/570930329.db2.gz RYJCLKOJLWAPJU-PPRFWAEMSA-N 0 0 375.453 3.710 50 30 GHEARN C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000002082121 570934725 /nfs/dbraw/zinc/93/47/25/570934725.db2.gz VOADVRFDQJRGNR-OAQYLSRUSA-N 0 0 392.455 3.965 50 30 GHEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000334157019 570934872 /nfs/dbraw/zinc/93/48/72/570934872.db2.gz CEPBOAGVQZUCAX-UHFFFAOYSA-O 0 0 392.464 3.526 50 30 GHEARN Cn1ncc(N=Cc2cccc([N+](=O)[O-])c2)c1C(=O)Nc1cccc(Cl)c1 ZINC000252588838 570997553 /nfs/dbraw/zinc/99/75/53/570997553.db2.gz AESBAKBTGHVYCP-UHFFFAOYSA-N 0 0 383.795 3.985 50 30 GHEARN N#CC[C@@H](NC(=O)Nc1cccc(Cl)c1N1CCOCC1)c1ccccc1 ZINC000084522251 571021256 /nfs/dbraw/zinc/02/12/56/571021256.db2.gz DVENMLBNUFWIKF-QGZVFWFLSA-N 0 0 384.867 3.953 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(F)cc2)cc1 ZINC000046132149 571023565 /nfs/dbraw/zinc/02/35/65/571023565.db2.gz JUZQTIWICNPDLW-LJQANCHMSA-N 0 0 385.439 3.601 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 ZINC000046132228 571023875 /nfs/dbraw/zinc/02/38/75/571023875.db2.gz KCBYKZZOYKAYHZ-KRWDZBQOSA-N 0 0 385.439 3.520 50 30 GHEARN C=CCNC(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1 ZINC000037545195 571029238 /nfs/dbraw/zinc/02/92/38/571029238.db2.gz PZHWTZNZAZEBOY-UHFFFAOYSA-N 0 0 382.439 3.966 50 30 GHEARN CC(=O)Nc1ccc(-c2csc(NC(=O)COc3ccccc3C#N)n2)cc1 ZINC000002640912 861458158 /nfs/dbraw/zinc/45/81/58/861458158.db2.gz NOOPFJUDEFHFLU-UHFFFAOYSA-N 0 0 392.440 3.658 50 30 GHEARN Cc1c(C#N)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc1C(=O)OC(C)C ZINC000002737262 861552021 /nfs/dbraw/zinc/55/20/21/861552021.db2.gz CCADPECSLFVMMW-FNORWQNLSA-N 0 0 398.440 3.874 50 30 GHEARN C[C@@]1(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)CCCc2ccccc21 ZINC000079067096 846648478 /nfs/dbraw/zinc/64/84/78/846648478.db2.gz PBQQWKKXKSGSPK-XMMPIXPASA-N 0 0 389.499 3.752 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1ccc2n[nH]cc2c1 ZINC000029320548 852987090 /nfs/dbraw/zinc/98/70/90/852987090.db2.gz UFAHHNVZFDOECF-JAIQZWGSSA-N 0 0 375.428 3.600 50 30 GHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1 ZINC000003563039 862492739 /nfs/dbraw/zinc/49/27/39/862492739.db2.gz PKUVDUDBXCGZTP-UHFFFAOYSA-N 0 0 376.485 3.813 50 30 GHEARN CC(C)c1cccc(N2C[C@@H](C(=O)N[C@H](C)c3ccc(C#N)cc3)CC2=O)c1 ZINC000031432987 862578299 /nfs/dbraw/zinc/57/82/99/862578299.db2.gz OCMHMQQOXNNAKB-UZLBHIALSA-N 0 0 375.472 3.912 50 30 GHEARN COc1cccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 ZINC000253471206 855360561 /nfs/dbraw/zinc/36/05/61/855360561.db2.gz NRUMQCOWAWWCCF-ZWKOTPCHSA-N 0 0 393.233 3.798 50 30 GHEARN CCOC(=O)[C@H]1CCCN(c2nc(SC)nc(-c3ccccc3)c2C#N)C1 ZINC000031773895 862684469 /nfs/dbraw/zinc/68/44/69/862684469.db2.gz LAGHZPMUAVFMSU-HNNXBMFYSA-N 0 0 382.489 3.517 50 30 GHEARN C=CCn1c(S[C@H](C)c2nc(-c3ccncc3)no2)nnc1-c1cccnc1 ZINC000008726952 856329946 /nfs/dbraw/zinc/32/99/46/856329946.db2.gz YMEWOJICJXCMNO-CYBMUJFWSA-N 0 0 391.460 3.824 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccco1 ZINC000009390069 857175009 /nfs/dbraw/zinc/17/50/09/857175009.db2.gz RHRVDUOFJXYEMQ-GFCCVEGCSA-N 0 0 399.432 3.752 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccoc1C ZINC000009647399 857276526 /nfs/dbraw/zinc/27/65/26/857276526.db2.gz OPNXDIMNHSEHHB-UHFFFAOYSA-N 0 0 379.445 3.561 50 30 GHEARN COc1ccc([C@@H](C#N)NC(=O)/C=C/c2nc3ccccc3s2)c(OC)c1 ZINC000071847786 857465943 /nfs/dbraw/zinc/46/59/43/857465943.db2.gz IGBYFGJCSCQDFQ-ZNFPLGDCSA-N 0 0 379.441 3.708 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccco3)o1)CCCC2 ZINC000002421988 858705469 /nfs/dbraw/zinc/70/54/69/858705469.db2.gz MFTUMEFDMJUFBQ-UHFFFAOYSA-N 0 0 386.458 3.872 50 30 GHEARN C=CCN=c1scc(-c2cc(OC)ccc2OC)n1N=C(C)c1ccncc1 ZINC000606348031 859834621 /nfs/dbraw/zinc/83/46/21/859834621.db2.gz XCGYRQUXNDLVNF-UHFFFAOYSA-N 0 0 394.500 3.988 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccc(Cl)c1 ZINC000002463609 860425130 /nfs/dbraw/zinc/42/51/30/860425130.db2.gz TTWYMDVGDMDVDJ-NHYWBVRUSA-N 0 0 376.865 3.718 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@H](C)S(=O)(=O)CC)CC1=O ZINC000096191681 864885745 /nfs/dbraw/zinc/88/57/45/864885745.db2.gz GLOKEOJMCXNRJB-NPHSWEOYSA-N 0 0 391.917 3.526 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccc(OC(F)(F)F)cc2)cc1 ZINC000096930396 866302948 /nfs/dbraw/zinc/30/29/48/866302948.db2.gz JVFZVASFZAARDV-XGICHPGQSA-N 0 0 393.361 3.948 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC(Cc3ccc(C(=O)NC4CC4)cc3)CC2)c1 ZINC000581804742 870024967 /nfs/dbraw/zinc/02/49/67/870024967.db2.gz AFWAZYHXLORICH-UHFFFAOYSA-N 0 0 387.483 3.545 50 30 GHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000018121794 899841943 /nfs/dbraw/zinc/84/19/43/899841943.db2.gz AGLASYWIWYJCCF-JTQLQIEISA-N 0 0 375.523 3.620 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@H](c3ccc(OC(F)F)cc3)C2)N=N1 ZINC000952879165 904637455 /nfs/dbraw/zinc/63/74/55/904637455.db2.gz ASZAWBDCOBRWQC-INIZCTEOSA-N 0 0 377.391 3.544 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1ccccc1[N+](=O)[O-] ZINC000104727560 904663787 /nfs/dbraw/zinc/66/37/87/904663787.db2.gz PQEYETABINEADL-XDHOZWIPSA-N 0 0 380.400 3.632 50 30 GHEARN N#Cc1ccc(N2CC[C@H](N3CCO[C@@H](c4ccc(F)c(Cl)c4)C3)C2=O)cc1 ZINC000245400339 909629878 /nfs/dbraw/zinc/62/98/78/909629878.db2.gz BUMPGZONRLZIIS-VQTJNVASSA-N 0 0 399.853 3.530 50 30 GHEARN CC(=NOCC(=O)N[C@@H]1CCCC[C@H]1C)c1nc2ccccc2n1C(F)F ZINC000254347637 916541630 /nfs/dbraw/zinc/54/16/30/916541630.db2.gz JLPYTQIWROQDPN-TZMCWYRMSA-N 0 0 378.423 3.867 50 30 GHEARN COC[C@H](C)N=c1scc(-c2ccccc2)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000254904834 917194512 /nfs/dbraw/zinc/19/45/12/917194512.db2.gz GKTCJIVYXRWAIL-HNNXBMFYSA-N 0 0 396.472 3.943 50 30 GHEARN Cc1cccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000709901 230818820 /nfs/dbraw/zinc/81/88/20/230818820.db2.gz LNGGVOLRPROADS-UTKZUKDTSA-N 0 0 381.472 3.685 50 30 biogenic GHEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)c1ccccc1)C(F)(F)F ZINC000006589532 230849672 /nfs/dbraw/zinc/84/96/72/230849672.db2.gz RLCJUCGRSRHMSA-ZHACJKMWSA-N 0 0 377.318 3.783 50 30 GHEARN C=CCN(CC=C)C(=O)COC(=O)c1ccccc1C(=O)c1ccc(C)cc1 ZINC000007785552 203767550 /nfs/dbraw/zinc/76/75/50/203767550.db2.gz IOFGIZDWWOLNJH-UHFFFAOYSA-N 0 0 377.440 3.583 50 30 GHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1S[C@@H]1CCOC1=O ZINC000012856966 203775210 /nfs/dbraw/zinc/77/52/10/203775210.db2.gz MUHLPVRCFCNXNV-CQSZACIVSA-N 0 0 384.482 3.719 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1O ZINC000014009751 203777679 /nfs/dbraw/zinc/77/76/79/203777679.db2.gz BQFOUYIWWZXSJQ-WOJGMQOQSA-N 0 0 396.418 3.751 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000000628582 203841705 /nfs/dbraw/zinc/84/17/05/203841705.db2.gz HZHIEBKMBNOTCC-LJQANCHMSA-N 0 0 385.460 3.568 50 30 biogenic GHEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(C(=O)OC)cc1)C2=O ZINC000005254486 203825532 /nfs/dbraw/zinc/82/55/32/203825532.db2.gz VPLFJXPNTYMQLR-UNOMPAQXSA-N 0 0 395.411 3.930 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1F ZINC000000662511 203847108 /nfs/dbraw/zinc/84/71/08/203847108.db2.gz HMCBHNXZUSRGCF-MRXNPFEDSA-N 0 0 391.414 3.844 50 30 GHEARN Cc1ccccc1[C@H]1C(C(=O)OC[C@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000001213047 203896693 /nfs/dbraw/zinc/89/66/93/203896693.db2.gz YBWJKNMEAIFMLO-IERDGZPVSA-N 0 0 381.472 3.685 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000847240 203858883 /nfs/dbraw/zinc/85/88/83/203858883.db2.gz WTQXEOYEEDSBTM-KRWDZBQOSA-N 0 0 391.851 3.585 50 30 GHEARN C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003374320 204003273 /nfs/dbraw/zinc/00/32/73/204003273.db2.gz LMBTXMSDHIYDHF-CYBMUJFWSA-N 0 0 377.425 3.866 50 30 GHEARN CCc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1 ZINC000004905851 204090408 /nfs/dbraw/zinc/09/04/08/204090408.db2.gz OFELATULLJQZKE-UHFFFAOYSA-N 0 0 381.435 3.635 50 30 GHEARN Cc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)no1 ZINC000004917608 204090638 /nfs/dbraw/zinc/09/06/38/204090638.db2.gz QAXHWOYSUBZLAF-UHFFFAOYSA-N 0 0 393.424 3.801 50 30 GHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC ZINC000004914859 204090758 /nfs/dbraw/zinc/09/07/58/204090758.db2.gz IUDMAOVUMADCNX-WMLDXEAASA-N 0 0 395.430 3.847 50 30 GHEARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000005244363 204121086 /nfs/dbraw/zinc/12/10/86/204121086.db2.gz DFUBUITZNPGSKJ-UHFFFAOYSA-N 0 0 395.802 3.971 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000004987510 204099514 /nfs/dbraw/zinc/09/95/14/204099514.db2.gz UVIJFKXVUDECGM-MAUKXSAKSA-N 0 0 377.440 3.708 50 30 GHEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000005727983 204148903 /nfs/dbraw/zinc/14/89/03/204148903.db2.gz VVKUFCARNBUAPK-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)c2cc3ccccc3cc2O)cc1Cl ZINC000005841270 204152641 /nfs/dbraw/zinc/15/26/41/204152641.db2.gz WNZNWAFVJWIGGK-UHFFFAOYSA-N 0 0 380.787 3.866 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864595 204154682 /nfs/dbraw/zinc/15/46/82/204154682.db2.gz LMZHXDWNTQZCHE-HNNXBMFYSA-N 0 0 394.500 3.644 50 30 GHEARN CC(=O)N(C)c1ccc(/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1 ZINC000005425730 204132366 /nfs/dbraw/zinc/13/23/66/204132366.db2.gz RHFDCIWANSMLQA-UHFFFAOYSA-N 0 0 386.249 3.813 50 30 GHEARN Cc1sc(NC(=O)c2sc3nc4c(cc3c2N)CN(C)CC4)c(C#N)c1C ZINC000008748354 204288754 /nfs/dbraw/zinc/28/87/54/204288754.db2.gz ADJWYPGTEOODKR-UHFFFAOYSA-N 0 0 397.529 3.669 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(CCc2ccccc2)/C1=C/c1cccnc1 ZINC000008990807 204295784 /nfs/dbraw/zinc/29/57/84/204295784.db2.gz NJYIVUWLDAWDBN-HMMYKYKNSA-N 0 0 390.464 3.552 50 30 GHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCCc3ccccc32)c1C#N ZINC000008119067 204261346 /nfs/dbraw/zinc/26/13/46/204261346.db2.gz HBKHIOFRFORXJP-IBGZPJMESA-N 0 0 392.503 3.547 50 30 GHEARN CCOc1ccc(OCC)c(NC(=O)COc2ccc(C#N)cc2OCC)c1 ZINC000010637577 204337025 /nfs/dbraw/zinc/33/70/25/204337025.db2.gz PYFUWXTZTJPUFL-UHFFFAOYSA-N 0 0 384.432 3.772 50 30 GHEARN CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000012545383 204422023 /nfs/dbraw/zinc/42/20/23/204422023.db2.gz UGIZVDJXEJYJQV-NRFANRHFSA-N 0 0 378.476 3.837 50 30 GHEARN CSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018219468 204618433 /nfs/dbraw/zinc/61/84/33/204618433.db2.gz QVCNHDLCRGUFFA-OAHLLOKOSA-N 0 0 385.449 3.566 50 30 GHEARN COc1cc2c(c(OC)c1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2 ZINC000018200479 204618478 /nfs/dbraw/zinc/61/84/78/204618478.db2.gz YMCHXYNUPJSRKO-FQEVSTJZSA-N 0 0 381.428 3.983 50 30 GHEARN N#Cc1c(NC(=O)[C@@H](c2ccccc2)N2CCOCC2)sc2c1CCCC2 ZINC000019882329 204689462 /nfs/dbraw/zinc/68/94/62/204689462.db2.gz BVIDDSFMQLHQTR-LJQANCHMSA-N 0 0 381.501 3.511 50 30 GHEARN COc1ccc(CN(C(=O)CSc2nc(C)cc(C)c2C#N)C2CC2)cc1 ZINC000039983579 205044710 /nfs/dbraw/zinc/04/47/10/205044710.db2.gz OCOLTYRXHXOBJM-UHFFFAOYSA-N 0 0 381.501 3.862 50 30 GHEARN Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)nc(-c2ccc(Cl)cc2)n1 ZINC000049006981 205123503 /nfs/dbraw/zinc/12/35/03/205123503.db2.gz XBTWTVZSNUGQOY-UHFFFAOYSA-N 0 0 378.819 3.995 50 30 GHEARN CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)C1 ZINC000055160348 205144043 /nfs/dbraw/zinc/14/40/43/205144043.db2.gz FUCWYNLQBQGNQN-IBGZPJMESA-N 0 0 392.455 3.553 50 30 GHEARN CC(C)C(=O)N[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2C#N)C1 ZINC000058227756 205169958 /nfs/dbraw/zinc/16/99/58/205169958.db2.gz FRFMXIJAZYJCEM-GOSISDBHSA-N 0 0 375.472 3.602 50 30 GHEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000103128813 205639859 /nfs/dbraw/zinc/63/98/59/205639859.db2.gz PRNNTINGHVBPPU-KUHUBIRLSA-N 0 0 391.496 3.811 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1OC ZINC000004916535 205758212 /nfs/dbraw/zinc/75/82/12/205758212.db2.gz ZABWEQQXTAHORZ-NKWDDMGQSA-N 0 0 397.500 3.984 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl ZINC000005895792 205773981 /nfs/dbraw/zinc/77/39/81/205773981.db2.gz CXUOYTVEQLAWIR-LICLKQGHSA-N 0 0 387.686 3.805 50 30 GHEARN Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc2ccccc2o1 ZINC000009095984 205825040 /nfs/dbraw/zinc/82/50/40/205825040.db2.gz YNAURZKIGPQUOM-UHFFFAOYSA-N 0 0 389.440 3.831 50 30 GHEARN N#Cc1cccnc1OC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000096102858 206115876 /nfs/dbraw/zinc/11/58/76/206115876.db2.gz IBFUJKNSLILTLR-UHFFFAOYSA-N 0 0 375.350 3.656 50 30 GHEARN N#Cc1cn(CC(=O)N2CCc3ccccc32)c2ccc(Br)cc12 ZINC000059109389 206210332 /nfs/dbraw/zinc/21/03/32/206210332.db2.gz HBMXZVDXYUIYIH-UHFFFAOYSA-N 0 0 380.245 3.865 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(N2CCC(C)CC2)cc1 ZINC000007017398 136195283 /nfs/dbraw/zinc/19/52/83/136195283.db2.gz ZFSJUUBJHMWOHZ-UHFFFAOYSA-N 0 0 379.460 3.821 50 30 GHEARN Cc1ccc(-c2cnc(-c3ccccc3C(=O)OCC(=O)NCCC#N)o2)cc1 ZINC000007415157 534192738 /nfs/dbraw/zinc/19/27/38/534192738.db2.gz IXKMMKODFUFMKO-UHFFFAOYSA-N 0 0 389.411 3.504 50 30 GHEARN C=C(C)COc1c(CN(C)Cc2nc(-c3ccncc3)no2)cccc1OC ZINC000055393665 518608847 /nfs/dbraw/zinc/60/88/47/518608847.db2.gz LNQTVHMZRBHIHK-UHFFFAOYSA-N 0 0 380.448 3.727 50 30 GHEARN C=CCN(C(=O)C1CCCC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000007037477 518729771 /nfs/dbraw/zinc/72/97/71/518729771.db2.gz VHVOZDOQOOIKED-UHFFFAOYSA-N 0 0 390.530 3.923 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)=O)c(OC)c2)SC1=S ZINC000015016517 518825073 /nfs/dbraw/zinc/82/50/73/518825073.db2.gz JZEDKHPIOKYTPC-JYRVWZFOSA-N 0 0 383.878 3.661 50 30 GHEARN C=CCNC(=O)[C@@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008271729 518913378 /nfs/dbraw/zinc/91/33/78/518913378.db2.gz PGGIQOYRDHPJCK-GFCCVEGCSA-N 0 0 385.514 3.576 50 30 GHEARN C=CCOc1ccc([C@@H]2CC(=O)NCc3nc4sccn4c32)cc1CC=C ZINC000065506289 519044240 /nfs/dbraw/zinc/04/42/40/519044240.db2.gz OXBQFLLXBRKLNK-INIZCTEOSA-N 0 0 379.485 3.841 50 30 GHEARN C=CCSc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000003354630 519083300 /nfs/dbraw/zinc/08/33/00/519083300.db2.gz AEILTYCPOZXSNC-UHFFFAOYSA-N 0 0 381.457 3.724 50 30 GHEARN C=CCSc1nnc(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)s1 ZINC000025254621 519090078 /nfs/dbraw/zinc/09/00/78/519090078.db2.gz OLYOSCHDAYFDEO-CQSZACIVSA-N 0 0 377.491 3.626 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3ccc(OC)cc3)cs2)c1C ZINC000033019238 519122628 /nfs/dbraw/zinc/12/26/28/519122628.db2.gz YHSWCALWIJRHCT-UHFFFAOYSA-N 0 0 382.489 3.864 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)NC(=O)Nc1ccccc1F ZINC000006648591 519267797 /nfs/dbraw/zinc/26/77/97/519267797.db2.gz OESQYTSDKKVCMF-UHFFFAOYSA-N 0 0 384.436 3.802 50 30 GHEARN CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)S1 ZINC000033296727 519355885 /nfs/dbraw/zinc/35/58/85/519355885.db2.gz BLEAAZQWBTWUAV-VXLYETTFSA-N 0 0 393.443 3.935 50 30 GHEARN C=CCn1c(-c2cnccn2)nn(CN2CCCc3cc(C)ccc32)c1=S ZINC000158023895 534425164 /nfs/dbraw/zinc/42/51/64/534425164.db2.gz IGLSRDBBXVPXSY-UHFFFAOYSA-N 0 0 378.505 3.776 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549767 519829189 /nfs/dbraw/zinc/82/91/89/519829189.db2.gz WNCFYNPGPMGOLT-XOBRGWDASA-N 0 0 383.521 3.680 50 30 GHEARN CCCCCCCCS(=O)(=O)C[C@H](O)CSc1nc(C)cc(C)c1C#N ZINC000097956943 520046109 /nfs/dbraw/zinc/04/61/09/520046109.db2.gz HCQHVGKUKWIUSD-QGZVFWFLSA-N 0 0 398.594 3.798 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000100505537 520494583 /nfs/dbraw/zinc/49/45/83/520494583.db2.gz YIABHNSQNUSSHQ-HXUWFJFHSA-N 0 0 397.471 3.779 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(O)ccc2O)C1=O ZINC000036258281 520537253 /nfs/dbraw/zinc/53/72/53/520537253.db2.gz UDPZJMBUEVLCEX-GZTJUZNOSA-N 0 0 397.452 3.950 50 30 GHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@H](C)C2 ZINC000005335886 520789081 /nfs/dbraw/zinc/78/90/81/520789081.db2.gz WYWOYHWDBRIYGH-DIECRNLCSA-N 0 0 379.412 3.636 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2\CSc3ccccc3C2=O)cc1OC ZINC000014180750 521738513 /nfs/dbraw/zinc/73/85/13/521738513.db2.gz JHUAEUWUMHDQJB-XNTDXEJSSA-N 0 0 383.469 3.582 50 30 GHEARN COC(=O)c1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019772540 522172651 /nfs/dbraw/zinc/17/26/51/522172651.db2.gz JZRPPMITYVXJFA-FQEVSTJZSA-N 0 0 397.471 3.640 50 30 GHEARN COC(=O)c1cnc(N=NCc2ccc(C(F)(F)F)cc2)nc1C(F)(F)F ZINC000033382136 522337207 /nfs/dbraw/zinc/33/72/07/522337207.db2.gz ACXFYALWJXCBQG-OUBWWKSTSA-N 0 0 392.259 3.747 50 30 GHEARN COc1cc([C@@H]2c3c(C)noc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000013691447 522935982 /nfs/dbraw/zinc/93/59/82/522935982.db2.gz DVYANDBOKXKRFC-QGZVFWFLSA-N 0 0 384.432 3.906 50 30 GHEARN COc1ccc(-c2nc(NC(=O)C=Cc3ccccc3[N+](=O)[O-])n[nH]2)c(OC)c1 ZINC000097288912 523173276 /nfs/dbraw/zinc/17/32/76/523173276.db2.gz GMBNHXIZDPPIHW-YFHOEESVSA-N 0 0 395.375 3.699 50 30 GHEARN CN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000018155069 523670602 /nfs/dbraw/zinc/67/06/02/523670602.db2.gz ZTVAMYMOVFQCDS-OAHLLOKOSA-N 0 0 391.855 3.751 50 30 GHEARN COc1ccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OC ZINC000018058474 523769812 /nfs/dbraw/zinc/76/98/12/523769812.db2.gz INLVXAKYZYCPMU-BKUYFWCQSA-N 0 0 395.455 3.741 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000017950917 523791071 /nfs/dbraw/zinc/79/10/71/523791071.db2.gz RHNSHADGDWWNCT-SFHVURJKSA-N 0 0 385.847 3.873 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nncn1Cc1ccco1 ZINC000102845902 524034570 /nfs/dbraw/zinc/03/45/70/524034570.db2.gz SQHQBDUWIOJPIL-ODLFYWEKSA-N 0 0 394.500 3.892 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1-c1ccccc1 ZINC000012602180 524034601 /nfs/dbraw/zinc/03/46/01/524034601.db2.gz RTZIDZCIHLZUSS-UYRXBGFRSA-N 0 0 391.500 3.635 50 30 GHEARN C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000013843603 525070909 /nfs/dbraw/zinc/07/09/09/525070909.db2.gz FRTOGEQNVZUISY-RKQLKTQESA-N 0 0 380.878 3.553 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)c1 ZINC000102804535 525761017 /nfs/dbraw/zinc/76/10/17/525761017.db2.gz LFTKMTBXPRVOMS-YDJIHCHBSA-N 0 0 386.407 3.717 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000018128329 526268407 /nfs/dbraw/zinc/26/84/07/526268407.db2.gz JBEZLEYZBGDNBQ-HNAYVOBHSA-N 0 0 381.403 3.583 50 30 GHEARN O=C(ON=C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004991537 526412892 /nfs/dbraw/zinc/41/28/92/526412892.db2.gz MTOMIZIGBXSLFZ-UHFFFAOYSA-N 0 0 375.384 3.903 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 ZINC000002212278 526415161 /nfs/dbraw/zinc/41/51/61/526415161.db2.gz NNFCGVWNISOOEP-UHFFFAOYSA-N 0 0 395.396 3.597 50 30 GHEARN N#CCCN(CCC#N)C(=O)CSc1ncc(C(F)(F)F)cc1Cl ZINC000009160261 526454601 /nfs/dbraw/zinc/45/46/01/526454601.db2.gz KDAHUUQDVDIHRS-UHFFFAOYSA-N 0 0 376.791 3.502 50 30 GHEARN N#C[C@@H](NC(=O)c1ccn(-c2cccc(F)c2)n1)c1cccc(Br)c1 ZINC000127645189 526497068 /nfs/dbraw/zinc/49/70/68/526497068.db2.gz IPYSFCNAXUPWOM-QGZVFWFLSA-N 0 0 399.223 3.769 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)cc1 ZINC000096113623 526834996 /nfs/dbraw/zinc/83/49/96/526834996.db2.gz LKXSXPSGZABJDJ-OJNOIJSXSA-N 0 0 377.440 3.786 50 30 GHEARN Clc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004401967 526940731 /nfs/dbraw/zinc/94/07/31/526940731.db2.gz BTUJABOIWMLVPP-PXLXIMEGSA-N 0 0 399.930 3.952 50 30 GHEARN O=C1CS/C(=N\c2nn(Cc3ccccc3Cl)cc2Cl)N1C1CC1 ZINC000017077902 527015266 /nfs/dbraw/zinc/01/52/66/527015266.db2.gz RKKLGONNASVKIB-MNDPQUGUSA-N 0 0 381.288 3.964 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3cccc(F)c3)C12 ZINC000017016576 527032356 /nfs/dbraw/zinc/03/23/56/527032356.db2.gz CBLSHPXGEFVYRK-XCLFUZPHSA-N 0 0 376.391 3.539 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3cccc(F)c3)C12 ZINC000017016573 527032679 /nfs/dbraw/zinc/03/26/79/527032679.db2.gz CBLSHPXGEFVYRK-ZUOKHONESA-N 0 0 376.391 3.539 50 30 GHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(F)c1)NC[C@@H]1CCCO1 ZINC000046129115 570211082 /nfs/dbraw/zinc/21/10/82/570211082.db2.gz BGEBPWKAYUBHPN-KRWDZBQOSA-N 0 0 385.439 3.601 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1cccc(F)c1 ZINC000046131736 570211937 /nfs/dbraw/zinc/21/19/37/570211937.db2.gz XSWRHNYBUGSGJJ-HNNXBMFYSA-N 0 0 393.821 3.995 50 30 GHEARN CNC(=O)c1ccc(NC(=S)Nc2ccc(C(F)(F)F)c(C#N)c2)cc1F ZINC000085392479 570224869 /nfs/dbraw/zinc/22/48/69/570224869.db2.gz ZCIHHPYOKBEKDX-UHFFFAOYSA-N 0 0 396.369 3.885 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 ZINC000000861515 570227315 /nfs/dbraw/zinc/22/73/15/570227315.db2.gz VFRXBCYJTPBJHI-JTSKRJEESA-N 0 0 389.451 3.927 50 30 GHEARN C=C(C)Cn1c(CNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21 ZINC000013030819 570240413 /nfs/dbraw/zinc/24/04/13/570240413.db2.gz GDUGBTFIQINBGF-UHFFFAOYSA-N 0 0 395.459 3.568 50 30 GHEARN C=CCOc1ccc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cc1 ZINC000015328894 570247202 /nfs/dbraw/zinc/24/72/02/570247202.db2.gz PTDMWKSGHHSZTM-UHFFFAOYSA-N 0 0 390.461 3.597 50 30 GHEARN C=CCN(C(=O)CCc1c(C)nc(C)[nH]c1=O)c1nc(-c2ccccc2)cs1 ZINC000016469445 570249725 /nfs/dbraw/zinc/24/97/25/570249725.db2.gz ZLXAFVPOJHERKG-UHFFFAOYSA-N 0 0 394.500 3.662 50 30 GHEARN C=CCN1C(=O)[C@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21 ZINC000002493112 570253466 /nfs/dbraw/zinc/25/34/66/570253466.db2.gz OYGQPQVEAMHTJJ-KRWDZBQOSA-N 0 0 392.274 3.504 50 30 GHEARN N#C[C@@](c1cccs1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020387461 570254046 /nfs/dbraw/zinc/25/40/46/570254046.db2.gz PYOZRJVHDDRPOV-OAHLLOKOSA-N 0 0 387.814 3.915 50 30 GHEARN COc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)c(OC)c1OC ZINC000001209991 570258141 /nfs/dbraw/zinc/25/81/41/570258141.db2.gz RPOONTYLVSDHLY-UDWIEESQSA-N 0 0 384.461 3.575 50 30 GHEARN COc1ccc(/C(C)=N\N=C2\NC(=O)[C@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000001220095 570258840 /nfs/dbraw/zinc/25/88/40/570258840.db2.gz UPZUALYCABJPEP-SLCIXIPPSA-N 0 0 387.892 3.903 50 30 GHEARN CCOC(=O)c1c(C)[nH]c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1C ZINC000024506933 570302054 /nfs/dbraw/zinc/30/20/54/570302054.db2.gz UYZKTOLBSXRZTF-UHFFFAOYSA-N 0 0 392.377 3.609 50 30 GHEARN C=CCNC(=O)c1ccc([C@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 ZINC000334163653 570309285 /nfs/dbraw/zinc/30/92/85/570309285.db2.gz ZVTKCCKQAJYCFP-FQEVSTJZSA-N 0 0 386.451 3.983 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([N+](=O)[O-])o2)C1=O ZINC000004688356 570393163 /nfs/dbraw/zinc/39/31/63/570393163.db2.gz KPRWOLYDOKNDGG-RAXLEYEMSA-N 0 0 386.385 3.731 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000006349142 570395666 /nfs/dbraw/zinc/39/56/66/570395666.db2.gz UHADSOUEZOITCH-ZLNRFVROSA-N 0 0 397.434 3.602 50 30 GHEARN COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(C#N)cc1F ZINC000005063726 570409093 /nfs/dbraw/zinc/40/90/93/570409093.db2.gz WVZGHSDTLONVSH-UHFFFAOYSA-N 0 0 379.347 3.804 50 30 GHEARN CN(c1nc(N)c(C#N)c(CC#N)c1C#N)C(c1ccccc1)c1ccccc1 ZINC000025425899 570413545 /nfs/dbraw/zinc/41/35/45/570413545.db2.gz XPTDZIQCLZGXDV-UHFFFAOYSA-N 0 0 378.439 3.699 50 30 GHEARN CCOP(=O)(OCC)/C(C#N)=N/OC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001783193 570423650 /nfs/dbraw/zinc/42/36/50/570423650.db2.gz AZYDDDWJUOAKQR-FOWTUZBSSA-N 0 0 389.688 3.508 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859780 570440127 /nfs/dbraw/zinc/44/01/27/570440127.db2.gz PMZJFNIGYHXHPM-SOBIRXOSSA-N 0 0 390.461 3.507 50 30 GHEARN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C ZINC000001965036 570451541 /nfs/dbraw/zinc/45/15/41/570451541.db2.gz SSNFQPZKFWVDDN-UHFFFAOYSA-N 0 0 393.808 3.919 50 30 GHEARN C[C@H](SCc1ccccc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000089420149 570452433 /nfs/dbraw/zinc/45/24/33/570452433.db2.gz HNVUPDGPQQITQL-IBGZPJMESA-N 0 0 393.556 3.914 50 30 GHEARN CCOc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(C(F)(F)F)nn21 ZINC000005345011 570560694 /nfs/dbraw/zinc/56/06/94/570560694.db2.gz VFEZPZKOBLABIG-HNNXBMFYSA-N 0 0 378.354 3.718 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3ccc(O)cc3)C12 ZINC000012409602 570663227 /nfs/dbraw/zinc/66/32/27/570663227.db2.gz DIEFAULJNDTFRJ-APPDUMDISA-N 0 0 380.429 3.816 50 30 GHEARN C[C@@]12OC(=N)[C@@](C#N)([C@@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 ZINC000229975742 570667759 /nfs/dbraw/zinc/66/77/59/570667759.db2.gz HYQYXMBFHQUQBX-BAYUQKDNSA-N 0 0 386.386 3.948 50 30 GHEARN Cc1sc2[nH]c([C@]3(C#N)Cc4ccccc4N4CCC[C@H]43)nc(=O)c2c1C ZINC000229989165 570667873 /nfs/dbraw/zinc/66/78/73/570667873.db2.gz HJMLXKFSFDRMEZ-KKSFZXQISA-N 0 0 376.485 3.588 50 30 GHEARN Cc1cc(C)cc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000006277978 570668872 /nfs/dbraw/zinc/66/88/72/570668872.db2.gz HDNQPPZQJBXVHT-UHFFFAOYSA-N 0 0 399.516 3.807 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1 ZINC000012418230 570670746 /nfs/dbraw/zinc/67/07/46/570670746.db2.gz GTTSYGANYGPIKQ-UHFFFAOYSA-N 0 0 386.455 3.793 50 30 GHEARN COC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000000899114 570723403 /nfs/dbraw/zinc/72/34/03/570723403.db2.gz BWMWYPPHXYOCKE-UHFFFAOYSA-N 0 0 391.452 3.932 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000012843853 570723972 /nfs/dbraw/zinc/72/39/72/570723972.db2.gz YEXLYAOBQPXVBP-UMXKZIAQSA-N 0 0 394.283 3.863 50 30 GHEARN C[C@@]1(Cl)C(=O)C(Cl)=C/C(=N/S(=O)(=O)c2ccccc2)[C@]1(C)Cl ZINC000004387358 570731560 /nfs/dbraw/zinc/73/15/60/570731560.db2.gz KIIBTDLCWOAIKI-LKBFYGTBSA-N 0 0 380.680 3.517 50 30 GHEARN N#Cc1cccc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 ZINC000025220312 570742566 /nfs/dbraw/zinc/74/25/66/570742566.db2.gz SAVNSYOPGBFFEE-UHFFFAOYSA-N 0 0 380.801 3.948 50 30 GHEARN COc1cc2c(cc1/C=C1\S/C(=N\c3ccc(C)cc3C)NC1=O)OCO2 ZINC000000982018 570743356 /nfs/dbraw/zinc/74/33/56/570743356.db2.gz ZNWBZWQEHUQJDU-LSCVHKIXSA-N 0 0 382.441 3.932 50 30 GHEARN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000013107498 570746362 /nfs/dbraw/zinc/74/63/62/570746362.db2.gz NMQGNOXFVNBMQE-FKIZINRSSA-N 0 0 385.460 3.710 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NCCc2ccccc2)n1 ZINC000001028744 570747645 /nfs/dbraw/zinc/74/76/45/570747645.db2.gz MHSUWLUSFYVTTQ-UHFFFAOYSA-N 0 0 379.407 3.732 50 30 GHEARN Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)c2ccc(O)cc2)cc1 ZINC000100871558 570777115 /nfs/dbraw/zinc/77/71/15/570777115.db2.gz WLLSVBFZRLQFOD-QURGRASLSA-N 0 0 380.469 3.973 50 30 GHEARN CCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032765199 570802639 /nfs/dbraw/zinc/80/26/39/570802639.db2.gz QVJYLHHQZWBOER-MRXNPFEDSA-N 0 0 386.864 3.754 50 30 GHEARN CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000012488122 570807664 /nfs/dbraw/zinc/80/76/64/570807664.db2.gz ISTYUYUNBPSMOU-BUOZRGFLSA-N 0 0 393.399 3.875 50 30 aggregator GHEARN C[C@@]12OC(=N)[C@@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 ZINC000006008170 570813591 /nfs/dbraw/zinc/81/35/91/570813591.db2.gz HYQYXMBFHQUQBX-XHYAQGIWSA-N 0 0 386.386 3.948 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000101531900 570826524 /nfs/dbraw/zinc/82/65/24/570826524.db2.gz SPMWZHUEFIOXMC-RVDMUPIBSA-N 0 0 382.397 3.748 50 30 GHEARN CC(C)Nc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032828635 570842355 /nfs/dbraw/zinc/84/23/55/570842355.db2.gz HAKVIJAJVIRWNA-QGZVFWFLSA-N 0 0 384.436 3.628 50 30 GHEARN O=C1CS/C(=N\N=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N1 ZINC000016121849 570914182 /nfs/dbraw/zinc/91/41/82/570914182.db2.gz XHLFOOYFOCKDJQ-ZVBGSRNCSA-N 0 0 382.876 3.896 50 30 GHEARN Cc1ccc(N2CCOC2=O)c(-c2cccc(C(=O)N3CCC[C@H](C#N)C3)c2)c1 ZINC000534660430 570916767 /nfs/dbraw/zinc/91/67/67/570916767.db2.gz SSQWNHCARGRLAX-QGZVFWFLSA-N 0 0 389.455 3.994 50 30 GHEARN C=CCN(C(=O)CCn1c2ccccc2n(CC)c1=O)[C@H]1CCc2ccccc21 ZINC000032915480 570926460 /nfs/dbraw/zinc/92/64/60/570926460.db2.gz YPHOBHWAXFMFRO-FQEVSTJZSA-N 0 0 389.499 3.915 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Cc1ccc(C)cc1 ZINC000007759451 570940963 /nfs/dbraw/zinc/94/09/63/570940963.db2.gz YHYWHOFGBQZFLK-UHFFFAOYSA-N 0 0 377.444 3.811 50 30 GHEARN Cc1nn([C@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)cc1Br ZINC000002778989 570957741 /nfs/dbraw/zinc/95/77/41/570957741.db2.gz WYQNTBMOMNRZTC-SECBINFHSA-N 0 0 379.283 3.576 50 30 GHEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000033293486 570963335 /nfs/dbraw/zinc/96/33/35/570963335.db2.gz MFUAVIUJZHQKQR-AWNIVKPZSA-N 0 0 393.783 3.985 50 30 GHEARN C=CCOC(=O)COc1ccc2c(c1)oc(C)c(-c1ccccc1OC)c2=O ZINC000002145967 570971104 /nfs/dbraw/zinc/97/11/04/570971104.db2.gz RXIDBZWCBVRUMS-UHFFFAOYSA-N 0 0 380.396 3.885 50 30 biogenic GHEARN COc1ccc(C)cc1NC(=NCc1ccncc1)NC(=O)c1cccc(F)c1 ZINC000045939943 570973306 /nfs/dbraw/zinc/97/33/06/570973306.db2.gz VPBUROLWRFDJFL-UHFFFAOYSA-N 0 0 392.434 3.745 50 30 GHEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1cccc(C(F)(F)F)c1 ZINC000001393064 570978498 /nfs/dbraw/zinc/97/84/98/570978498.db2.gz SXANBNCJUSEQMH-XDHOZWIPSA-N 0 0 389.376 3.505 50 30 GHEARN C=C(C)Cc1c(C)nn(CCC(=O)N[C@H]2CCc3cc(OC)c(OC)cc32)c1C ZINC000524734486 570981210 /nfs/dbraw/zinc/98/12/10/570981210.db2.gz JZDBSQYSFAXNNS-FQEVSTJZSA-N 0 0 397.519 3.830 50 30 GHEARN COC(=O)/C(=N/Nc1ccc(Br)cc1)N1CCCc2ccccc21 ZINC000002205184 571003185 /nfs/dbraw/zinc/00/31/85/571003185.db2.gz UMDQAYIANHDACP-FXBPSFAMSA-N 0 0 388.265 3.800 50 30 GHEARN C[C@@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccco1 ZINC000252599704 571004777 /nfs/dbraw/zinc/00/47/77/571004777.db2.gz DKGZLDDCZDCNJY-HXUWFJFHSA-N 0 0 376.372 3.963 50 30 GHEARN CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)SC1=Nc1ccccc1Cl ZINC000252602141 571005755 /nfs/dbraw/zinc/00/57/55/571005755.db2.gz FFUDUIPZGNBHKX-MRXNPFEDSA-N 0 0 387.892 3.608 50 30 GHEARN COCCCNC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCCC2 ZINC000012772613 571026656 /nfs/dbraw/zinc/02/66/56/571026656.db2.gz JBSDHCNOPHSDTO-UHFFFAOYSA-N 0 0 397.500 3.517 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc4ccccc4c3)sc2C1 ZINC000004275218 571040605 /nfs/dbraw/zinc/04/06/05/571040605.db2.gz KTDFDGMDLZVPLL-UHFFFAOYSA-N 0 0 375.453 3.930 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(C)c1)C(C(=O)OCC)=C(C)N2 ZINC000004292287 571041777 /nfs/dbraw/zinc/04/17/77/571041777.db2.gz MTGLXDYJZNCJIX-MRXNPFEDSA-N 0 0 397.500 3.751 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000004865612 571042692 /nfs/dbraw/zinc/04/26/92/571042692.db2.gz PLLIAGSUGJMERQ-GOSISDBHSA-N 0 0 386.517 3.765 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cccc(F)c1 ZINC000004736317 571042751 /nfs/dbraw/zinc/04/27/51/571042751.db2.gz ZCPPELLQOYVTSB-NSHDSACASA-N 0 0 389.481 3.846 50 30 GHEARN C=C(C)Cn1c(SCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019745 571096182 /nfs/dbraw/zinc/09/61/82/571096182.db2.gz LOBMOVCRJXYFTN-UHFFFAOYSA-N 0 0 378.542 3.842 50 30 GHEARN CN(C[C@@H]1COc2ccccc2O1)C(=O)Nc1nnc(-c2ccsc2)s1 ZINC000052496430 834838059 /nfs/dbraw/zinc/83/80/59/834838059.db2.gz WIXIMBNJZOBUDV-GFCCVEGCSA-N 0 0 388.474 3.584 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)cc1 ZINC000097655123 835523825 /nfs/dbraw/zinc/52/38/25/835523825.db2.gz TUBRPNBRHDFVJX-SYCZXOQXSA-N 0 0 381.428 3.844 50 30 GHEARN N#Cc1cccc(C(=O)N2CCCCCCNC(=O)C[C@H]2c2ccccc2)c1 ZINC000257177433 838716771 /nfs/dbraw/zinc/71/67/71/838716771.db2.gz BCEMBEOJNZQAQW-NRFANRHFSA-N 0 0 375.472 3.822 50 30 GHEARN CCc1c(C)sc(NC(=O)[C@H](C)n2ncc(Br)c2C)c1C#N ZINC000002802533 861641434 /nfs/dbraw/zinc/64/14/34/861641434.db2.gz WURSWWDSNXGYAQ-VIFPVBQESA-N 0 0 381.299 3.958 50 30 GHEARN N#Cc1cccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCCC3)c1 ZINC000003216597 862259165 /nfs/dbraw/zinc/25/91/65/862259165.db2.gz OAQCTNXBCNXVDS-UHFFFAOYSA-N 0 0 385.423 3.781 50 30 GHEARN N#CCN(C(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1)c1ccccc1 ZINC000008391889 856188825 /nfs/dbraw/zinc/18/88/25/856188825.db2.gz SCCCZVVLBWALAT-UHFFFAOYSA-N 0 0 383.864 3.774 50 30 GHEARN CNC(=S)N=NCc1cn(CCOc2ccc(OC)cc2)c2ccccc12 ZINC000008691771 856320853 /nfs/dbraw/zinc/32/08/53/856320853.db2.gz RWGCAWBFUPGYEE-LPYMAVHISA-N 0 0 382.489 3.568 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000008837596 856379964 /nfs/dbraw/zinc/37/99/64/856379964.db2.gz ACWBIOXSBZBGAL-CRAIPNDOSA-N 0 0 399.468 3.514 50 30 GHEARN COc1cccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CCC3)c1 ZINC000032102193 862814831 /nfs/dbraw/zinc/81/48/31/862814831.db2.gz WEFZMPRDGUFDDH-UHFFFAOYSA-N 0 0 389.411 3.728 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C/c1ccccn1 ZINC000009422517 857195580 /nfs/dbraw/zinc/19/55/80/857195580.db2.gz FEJFCLZMVSXFJF-XMHGGMMESA-N 0 0 376.437 3.510 50 30 GHEARN C=CCn1c(S[C@H](C)C(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944521 857380325 /nfs/dbraw/zinc/38/03/25/857380325.db2.gz LZBZJBXSJDXUNB-VXGBXAGGSA-N 0 0 376.551 3.673 50 30 GHEARN N#Cc1cccc(S(=O)(=O)NCc2ccccc2COCc2ccccc2)c1 ZINC000032441875 862927554 /nfs/dbraw/zinc/92/75/54/862927554.db2.gz VHSRRTTXNLUCFL-UHFFFAOYSA-N 0 0 392.480 3.754 50 30 GHEARN O=C(COc1ccccc1)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002400888 858258534 /nfs/dbraw/zinc/25/85/34/858258534.db2.gz YLIBQVXRBYBFLN-OAHLLOKOSA-N 0 0 397.822 3.530 50 30 GHEARN COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1 ZINC000002405429 858329446 /nfs/dbraw/zinc/32/94/46/858329446.db2.gz HJVAOXORVJCEJD-UHFFFAOYSA-N 0 0 379.416 3.894 50 30 GHEARN CN1CC[C@@H](ON=C(Cc2nc3ccccc3n2C(F)F)c2ccccc2)C1=O ZINC000606443595 859836414 /nfs/dbraw/zinc/83/64/14/859836414.db2.gz PLNPBMPNIZJUSI-GOSISDBHSA-N 0 0 398.413 3.626 50 30 GHEARN CC(C)Cc1nnc(NC(=O)CN(C)C(=O)c2cccc3cccnc32)s1 ZINC000328591336 860176504 /nfs/dbraw/zinc/17/65/04/860176504.db2.gz HVNPXVWPOOWRSW-UHFFFAOYSA-N 0 0 383.477 3.645 50 30 GHEARN COc1ccccc1NC(=Nc1nc(C)cc(C)n1)NC(=O)c1ccccc1 ZINC000002266606 860470761 /nfs/dbraw/zinc/47/07/61/860470761.db2.gz KGQOIBRZJOPXSJ-UHFFFAOYSA-N 0 0 375.432 3.632 50 30 GHEARN CC[C@]1(C)Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002271835 860560181 /nfs/dbraw/zinc/56/01/81/860560181.db2.gz MWMVFQSTOAPPDI-LJQANCHMSA-N 0 0 385.514 3.988 50 30 GHEARN CC[C@@H](C(=O)NC(C)(C)C)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 ZINC000020560831 860605555 /nfs/dbraw/zinc/60/55/55/860605555.db2.gz ZELIPHBFVJDJTJ-IBGZPJMESA-N 0 0 388.475 3.745 50 30 GHEARN N#Cc1c2c(c3nncn3c1NCc1ccccc1)CN(Cc1ccccc1)CC2 ZINC000020713753 860634109 /nfs/dbraw/zinc/63/41/09/860634109.db2.gz SMFKSNKZKFTCIU-UHFFFAOYSA-N 0 0 394.482 3.771 50 30 GHEARN Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCSC[C@@H]1C#N ZINC000095985596 860733312 /nfs/dbraw/zinc/73/33/12/860733312.db2.gz UYHOTOVVYZLCAJ-AWEZNQCLSA-N 0 0 389.477 3.529 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 ZINC000096113624 860786110 /nfs/dbraw/zinc/78/61/10/860786110.db2.gz LKXSXPSGZABJDJ-QFSNBGPKSA-N 0 0 377.440 3.786 50 30 GHEARN NC1=C(C(=O)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)O1 ZINC000096593832 860995210 /nfs/dbraw/zinc/99/52/10/860995210.db2.gz PWJIVULHYNWKLE-SFHVURJKSA-N 0 0 390.395 3.769 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCCOc1cccc2cccnc21 ZINC000827801485 865119594 /nfs/dbraw/zinc/11/95/94/865119594.db2.gz KKGYGZYGVBXEGT-UHFFFAOYSA-N 0 0 386.451 3.937 50 30 GHEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2ccc4c(c2)OCCO4)CC(=O)O3)C1=O ZINC000217766266 894373044 /nfs/dbraw/zinc/37/30/44/894373044.db2.gz UNUFQDGWOQENGC-CQSZACIVSA-N 0 0 378.380 3.768 50 30 biogenic GHEARN CCCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000020573781 900170604 /nfs/dbraw/zinc/17/06/04/900170604.db2.gz CRIRQEIUAMGTKN-UHFFFAOYSA-N 0 0 378.476 3.541 50 30 GHEARN N#CCSC1=N/C(=C/c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1 ZINC000003316780 901118893 /nfs/dbraw/zinc/11/88/93/901118893.db2.gz OZCCCYLHDUQGKL-GXDHUFHOSA-N 0 0 375.356 3.881 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC3(CCC(=O)N(Cc4ccccc4)C3)CC2)c1 ZINC000091966380 901464785 /nfs/dbraw/zinc/46/47/85/901464785.db2.gz LWAPPPWEJNRRPA-UHFFFAOYSA-N 0 0 387.483 3.603 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@H](c3ccccc3C(F)(F)F)C2)N=N1 ZINC000952880249 904637273 /nfs/dbraw/zinc/63/72/73/904637273.db2.gz JNMKYTALQKMGPY-INIZCTEOSA-N 0 0 379.382 3.961 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1C1CCCC1 ZINC000105012449 904847241 /nfs/dbraw/zinc/84/72/41/904847241.db2.gz OBWPTGPXSTYDLT-LDADJPATSA-N 0 0 383.521 3.761 50 30 GHEARN COC(=O)c1ccc(C=Nn2cnn(Cc3ccccc3Cl)c2=S)cc1 ZINC000254290725 916456098 /nfs/dbraw/zinc/45/60/98/916456098.db2.gz PURVTNFDRQGDLL-UHFFFAOYSA-N 0 0 386.864 3.785 50 30 GHEARN Cc1cccn2c(=O)c(C=NO)c(Nc3ccc(SC(F)F)cc3)nc12 ZINC000254398817 916655876 /nfs/dbraw/zinc/65/58/76/916655876.db2.gz DSZZAIJLILRSAQ-UHFFFAOYSA-N 0 0 376.388 3.869 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1OC ZINC000254451124 916723744 /nfs/dbraw/zinc/72/37/44/916723744.db2.gz RAHFUGWOSHVTLK-GOSISDBHSA-N 0 0 395.484 3.842 50 30 GHEARN N#C[C@@H]1C[C@@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@@H]12 ZINC000216321921 231030184 /nfs/dbraw/zinc/03/01/84/231030184.db2.gz VADNURDLRWQUJD-JCGIZDLHSA-N 0 0 380.245 3.935 50 30 GHEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(Br)cc1F ZINC000007172104 203758157 /nfs/dbraw/zinc/75/81/57/203758157.db2.gz DPSYXIVSFKZLMP-VIFPVBQESA-N 0 0 399.289 3.793 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1cccnc1 ZINC000008471327 203773616 /nfs/dbraw/zinc/77/36/16/203773616.db2.gz KUGYVKXIZMLOAO-UHFFFAOYSA-N 0 0 397.529 3.979 50 30 GHEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nnc1-c1cccnc1 ZINC000008471290 203774351 /nfs/dbraw/zinc/77/43/51/203774351.db2.gz JEGRMDNXBHVOPX-OAHLLOKOSA-N 0 0 391.500 3.596 50 30 GHEARN C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCCCC3 ZINC000002183513 203778425 /nfs/dbraw/zinc/77/84/25/203778425.db2.gz LJQGCKBKXBMZCC-UHFFFAOYSA-N 0 0 378.519 3.568 50 30 GHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O ZINC000005900963 203827873 /nfs/dbraw/zinc/82/78/73/203827873.db2.gz PROWUKAGOLHNHA-WHJAWBAWSA-N 0 0 392.407 3.952 50 30 biogenic GHEARN Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)c(C#N)c2c1CCCC2 ZINC000001471609 203911255 /nfs/dbraw/zinc/91/12/55/203911255.db2.gz OFKWOLSWEOQAED-UHFFFAOYSA-N 0 0 381.457 3.600 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000002368376 203940606 /nfs/dbraw/zinc/94/06/06/203940606.db2.gz HOGRCZWRUZHKJR-LJQANCHMSA-N 0 0 392.484 3.577 50 30 GHEARN Cc1nn(-c2ccccc2)cc1CN=Nc1ncnc2c1cnn2-c1ccccc1 ZINC000004333706 204039232 /nfs/dbraw/zinc/03/92/32/204039232.db2.gz FTICYQGFZUTLGE-BRJLIKDPSA-N 0 0 394.442 3.756 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)c1 ZINC000004170795 204029725 /nfs/dbraw/zinc/02/97/25/204029725.db2.gz QVPVPQXVRXVGDH-HXUWFJFHSA-N 0 0 383.488 3.789 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3cccnc3)C12 ZINC000004194205 204033144 /nfs/dbraw/zinc/03/31/44/204033144.db2.gz NRYYFPRTGMLJRM-IBGZPJMESA-N 0 0 389.484 3.987 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000004728254 204069661 /nfs/dbraw/zinc/06/96/61/204069661.db2.gz XVECVAGBDHULHI-VGOFRKELSA-N 0 0 389.451 3.927 50 30 GHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)ccc1O ZINC000004915673 204090730 /nfs/dbraw/zinc/09/07/30/204090730.db2.gz RFKXHGQELLYRRT-GOEBONIOSA-N 0 0 381.403 3.544 50 30 GHEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000004488255 204046591 /nfs/dbraw/zinc/04/65/91/204046591.db2.gz LGGXSBPTFSUJCZ-JEOXALJRSA-N 0 0 382.370 3.873 50 30 GHEARN N#Cc1c(F)cccc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000004628610 204060021 /nfs/dbraw/zinc/06/00/21/204060021.db2.gz SYLPYMJUSZCYOG-UHFFFAOYSA-N 0 0 394.328 3.951 50 30 GHEARN COc1cc(Cl)c(C)cc1N1CC(=O)C(c2nc3cc(C)ccc3[nH]2)=C1N ZINC000005182840 204117253 /nfs/dbraw/zinc/11/72/53/204117253.db2.gz XBWRTWYZEWWGBP-UHFFFAOYSA-N 0 0 382.851 3.558 50 30 GHEARN COc1ccccc1[C@@H]1c2c3nc(C)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000005347950 204127280 /nfs/dbraw/zinc/12/72/80/204127280.db2.gz XOWSXIIWDQEUJG-KRWDZBQOSA-N 0 0 390.443 3.609 50 30 GHEARN COc1ccc(Br)cc1/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000005335764 204127528 /nfs/dbraw/zinc/12/75/28/204127528.db2.gz VOYXGNKPQBKGKG-GORDUTHDSA-N 0 0 388.217 3.685 50 30 GHEARN CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000004993029 204101345 /nfs/dbraw/zinc/10/13/45/204101345.db2.gz MXNFUPKISJYZEI-LJQANCHMSA-N 0 0 375.424 3.827 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000006009462 204161242 /nfs/dbraw/zinc/16/12/42/204161242.db2.gz VYTHFNYUCSLARD-INIZCTEOSA-N 0 0 395.484 3.621 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)/C=C\c2cccc(Br)c2)cc1 ZINC000006084105 204164619 /nfs/dbraw/zinc/16/46/19/204164619.db2.gz BJCZUGDMOQEDFT-TWGQIWQCSA-N 0 0 385.217 3.516 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000006129727 204166630 /nfs/dbraw/zinc/16/66/30/204166630.db2.gz YLJGWZUYNXTAHG-PYUKZKILSA-N 0 0 383.473 3.558 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccccc1Cl)c1ccc(Br)cc1 ZINC000005483284 204134846 /nfs/dbraw/zinc/13/48/46/204134846.db2.gz UVBUXCMJCHFVSZ-AWEZNQCLSA-N 0 0 392.636 3.968 50 30 GHEARN CCOC(=O)C(=Cc1ccc(C#N)cc1)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000006210604 204171641 /nfs/dbraw/zinc/17/16/41/204171641.db2.gz KTXTURUFTYRHJI-DHDCSXOGSA-N 0 0 379.441 3.577 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006758275 204200580 /nfs/dbraw/zinc/20/05/80/204200580.db2.gz PSQCBFSUPJANGD-PZJWPPBQSA-N 0 0 395.411 3.923 50 30 GHEARN Cc1ccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)c(=O)c3c2CCCC3)cc1 ZINC000006767415 204202343 /nfs/dbraw/zinc/20/23/43/204202343.db2.gz TYJNGYSSVSINJP-UHFFFAOYSA-N 0 0 398.466 3.608 50 30 GHEARN Cc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1C#N ZINC000007615855 204243361 /nfs/dbraw/zinc/24/33/61/204243361.db2.gz UXHLEVZLVJRUBS-UHFFFAOYSA-N 0 0 383.757 3.648 50 30 GHEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000008728625 204287390 /nfs/dbraw/zinc/28/73/90/204287390.db2.gz ABPCOVJZOJIIAR-CZUORRHYSA-N 0 0 383.473 3.555 50 30 GHEARN Cc1nc2scc(-c3ccccc3)c2c(NCCCc2[nH]nc(N)c2C#N)n1 ZINC000009647428 204319665 /nfs/dbraw/zinc/31/96/65/204319665.db2.gz QHFMNAWVBGHJTC-UHFFFAOYSA-N 0 0 389.488 3.888 50 30 GHEARN Cc1c(C)n(-c2ccccn2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009060804 204298764 /nfs/dbraw/zinc/29/87/64/204298764.db2.gz QXBJYBDJRRGPAL-BRJLIKDPSA-N 0 0 397.442 3.631 50 30 GHEARN CCOc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OC(F)F ZINC000023987190 204815021 /nfs/dbraw/zinc/81/50/21/204815021.db2.gz YBPJYOARZQHDQR-UKTHLTGXSA-N 0 0 394.395 3.740 50 30 GHEARN N#Cc1ccccc1OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000023995188 204815177 /nfs/dbraw/zinc/81/51/77/204815177.db2.gz OBYOBHFALZFIRA-UVLALUNPSA-N 0 0 378.472 3.671 50 30 GHEARN Cc1nn(CC(=O)N2c3ccccc3Sc3ccccc32)c(=O)c(C#N)c1C ZINC000031756431 204904368 /nfs/dbraw/zinc/90/43/68/204904368.db2.gz BEUZMJNHQOQGAA-UHFFFAOYSA-N 0 0 388.452 3.561 50 30 GHEARN N#Cc1cnc2ccccc2c1N1CCC(C(=O)N2CCc3ccccc3C2)CC1 ZINC000038654293 205037926 /nfs/dbraw/zinc/03/79/26/205037926.db2.gz VLKOKMBEPYHMCJ-UHFFFAOYSA-N 0 0 396.494 3.908 50 30 GHEARN Cc1ccc(/C=C/C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)s1 ZINC000040080494 205049378 /nfs/dbraw/zinc/04/93/78/205049378.db2.gz KWHDJVMVOLIQKT-VOTSOKGWSA-N 0 0 394.456 3.538 50 30 GHEARN N#Cc1cccc([C@@H]2NC(=O)CN2Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000058048291 205162734 /nfs/dbraw/zinc/16/27/34/205162734.db2.gz ZUGRNQVAMVISSO-XMMPIXPASA-N 0 0 383.451 3.768 50 30 GHEARN COCCCCN1C(=O)[C@H](Oc2cc(C)cc(C)c2)[C@@H]1c1ccc(C#N)cc1 ZINC000058085101 205164058 /nfs/dbraw/zinc/16/40/58/205164058.db2.gz QFPNHNQVGJWZAO-FCHUYYIVSA-N 0 0 378.472 3.933 50 30 GHEARN N#Cc1ccc([C@@H]2NC(=O)CN2Cc2ccc(OCc3ccccc3)cc2)cc1 ZINC000058162114 205165743 /nfs/dbraw/zinc/16/57/43/205165743.db2.gz RQZBRWNEWWUAHO-XMMPIXPASA-N 0 0 383.451 3.768 50 30 GHEARN COC(=O)c1ccc2nc(CC(=O)c3ccc(C(F)(F)F)cc3)c(=O)[nH]c2c1 ZINC000077024282 205357391 /nfs/dbraw/zinc/35/73/91/205357391.db2.gz IWXIMLPEUGWLFE-OQLLNIDSSA-N 0 0 390.317 3.623 50 30 GHEARN COc1ccc2[nH]c(-c3nc([C@H]4CCOC4)nn3-c3ccc(C#N)cc3)cc2c1 ZINC000096140869 205529146 /nfs/dbraw/zinc/52/91/46/205529146.db2.gz YDSRBVGWSYRMKP-HNNXBMFYSA-N 0 0 385.427 3.800 50 30 GHEARN COc1ccc2[nH]cc(C(=O)C3=Cc4cc(OC)c(OC)cc4CCN3C)c2c1 ZINC000062001500 533235845 /nfs/dbraw/zinc/23/58/45/533235845.db2.gz YLBVMEJIHJLHRD-UHFFFAOYSA-N 0 0 392.455 3.905 50 30 biogenic GHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccccc2OC)cc1 ZINC000004904912 533552883 /nfs/dbraw/zinc/55/28/83/533552883.db2.gz HBTJOZZZNCLKKN-PYUKZKILSA-N 0 0 383.473 3.558 50 30 GHEARN CC(C)C(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1 ZINC000096281715 136186088 /nfs/dbraw/zinc/18/60/88/136186088.db2.gz DCXSIFFXRMEQCU-UHFFFAOYSA-N 0 0 376.460 3.985 50 30 GHEARN C[C@@H]1CC(=O)c2c1c(F)ccc2OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000032789271 534141863 /nfs/dbraw/zinc/14/18/63/534141863.db2.gz DVLXZPIFHNLDPO-CYBMUJFWSA-N 0 0 384.382 3.980 50 30 GHEARN C#CCN(C(=O)c1cn(Cc2ccccc2C(F)(F)F)nn1)C1CCCCC1 ZINC000012701483 518252278 /nfs/dbraw/zinc/25/22/78/518252278.db2.gz IWIZYGDJJIKCLU-UHFFFAOYSA-N 0 0 390.409 3.753 50 30 GHEARN C=CCN(C(=O)c1ccccc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003723 518740756 /nfs/dbraw/zinc/74/07/56/518740756.db2.gz QJBDZWMRLKORRH-INIZCTEOSA-N 0 0 382.460 3.708 50 30 GHEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O ZINC000004385964 518872974 /nfs/dbraw/zinc/87/29/74/518872974.db2.gz LQFNPETYTCPTCS-GOSISDBHSA-N 0 0 375.472 3.926 50 30 GHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810922 519032819 /nfs/dbraw/zinc/03/28/19/519032819.db2.gz JISPTKAPYXDRPI-SBUREZEXSA-N 0 0 399.535 3.778 50 30 GHEARN C=CCOc1ccccc1[C@H]1SCC(=O)Nc2c1c(C)nn2-c1ncccn1 ZINC000020729655 519074850 /nfs/dbraw/zinc/07/48/50/519074850.db2.gz DKMHXEKXVCJDGH-GOSISDBHSA-N 0 0 393.472 3.960 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3ccccc3OC)cs2)c1C ZINC000033019191 519122549 /nfs/dbraw/zinc/12/25/49/519122549.db2.gz SQVSRUCBWQWWHU-UHFFFAOYSA-N 0 0 382.489 3.864 50 30 GHEARN C=CCn1c(=O)cc(C)nc1SCc1ccc(OC)c(Br)c1 ZINC000006690964 519164001 /nfs/dbraw/zinc/16/40/01/519164001.db2.gz XMKDFRKKXWZJPH-UHFFFAOYSA-N 0 0 381.295 3.801 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cccnc1 ZINC000013856345 519213069 /nfs/dbraw/zinc/21/30/69/519213069.db2.gz CGTOTABJHGSHHK-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1cccnc1 ZINC000005100489 519215309 /nfs/dbraw/zinc/21/53/09/519215309.db2.gz RZPAJWYRORRKPK-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccc(F)cc2)S1 ZINC000018209092 519783769 /nfs/dbraw/zinc/78/37/69/519783769.db2.gz XJSNDYSSXHTIMG-FNLSEGDXSA-N 0 0 385.464 3.777 50 30 GHEARN CCOc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccccc1 ZINC000005652031 520631948 /nfs/dbraw/zinc/63/19/48/520631948.db2.gz NYTJMGZZOWPXIW-UNOMPAQXSA-N 0 0 396.468 3.771 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)ccc1OC)O2 ZINC000020624578 520740448 /nfs/dbraw/zinc/74/04/48/520740448.db2.gz NLHBBHSAEKFURX-NDENLUEZSA-N 0 0 383.444 3.867 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1)O2 ZINC000020624588 520740925 /nfs/dbraw/zinc/74/09/25/520740925.db2.gz RYSAFJSSOFUDPQ-NDENLUEZSA-N 0 0 383.444 3.867 50 30 GHEARN CCOc1cc2c(cc1/C=C/C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@@H](C)C2 ZINC000005335890 520790598 /nfs/dbraw/zinc/79/05/98/520790598.db2.gz WYWOYHWDBRIYGH-BPJJOFIESA-N 0 0 379.412 3.636 50 30 GHEARN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 ZINC000004626433 521027777 /nfs/dbraw/zinc/02/77/77/521027777.db2.gz VSSAUAPBRXWTHR-KUHUBIRLSA-N 0 0 375.465 3.902 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c1C ZINC000009313716 521357710 /nfs/dbraw/zinc/35/77/10/521357710.db2.gz SYQDSYAXSUPZEB-CSKARUKUSA-N 0 0 387.432 3.730 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(O)c(OC)c3)cc2F)CC1 ZINC000009157404 521697527 /nfs/dbraw/zinc/69/75/27/521697527.db2.gz BRMDKUGTESDXQP-XBXARRHUSA-N 0 0 384.451 3.578 50 30 GHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3)C(=O)N2C)cc1 ZINC000100279711 521941061 /nfs/dbraw/zinc/94/10/61/521941061.db2.gz BIEYNCYIUUQIHK-WIQPNEMMSA-N 0 0 382.441 3.716 50 30 GHEARN COC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000036257253 522894562 /nfs/dbraw/zinc/89/45/62/522894562.db2.gz KZUHUZMKSKYBSV-LFIBNONCSA-N 0 0 397.452 3.863 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Cl)c1 ZINC000006786030 523285558 /nfs/dbraw/zinc/28/55/58/523285558.db2.gz XJOIIQNOOVYSHZ-MRXNPFEDSA-N 0 0 375.808 3.548 50 30 GHEARN COc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1Br ZINC000019924480 523441418 /nfs/dbraw/zinc/44/14/18/523441418.db2.gz MSILFLNMDJLDLV-KGENOOAVSA-N 0 0 388.309 3.609 50 30 GHEARN COc1ccc(C=NNc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C ZINC000004785970 523446140 /nfs/dbraw/zinc/44/61/40/523446140.db2.gz HBKSRVAUKHJJIZ-CIAFOILYSA-N 0 0 379.420 3.911 50 30 GHEARN COc1ccc(CCN=C(Nc2ccccc2)S[C@@H]2CC(=O)NC2=O)cc1 ZINC000005029459 523941968 /nfs/dbraw/zinc/94/19/68/523941968.db2.gz FXTFNCIKBFEENC-QGZVFWFLSA-N 0 0 383.473 3.504 50 30 GHEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3ccccc3c2)c1 ZINC000017078447 524873387 /nfs/dbraw/zinc/87/33/87/524873387.db2.gz JMNVDVWYRAOWHI-STZFKDTASA-N 0 0 384.457 3.560 50 30 GHEARN Cc1ccc(NC(CSC(N)=O)=NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000017041965 524912576 /nfs/dbraw/zinc/91/25/76/524912576.db2.gz WTLRAHFBCYLJBQ-UHFFFAOYSA-N 0 0 397.909 3.660 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000102804133 525045883 /nfs/dbraw/zinc/04/58/83/525045883.db2.gz NZMJWTIECLRVGJ-LFVOPCPISA-N 0 0 390.395 3.623 50 30 GHEARN Cc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s2)cc1 ZINC000002617649 525330228 /nfs/dbraw/zinc/33/02/28/525330228.db2.gz YZAKZROGQWXAPN-QGZVFWFLSA-N 0 0 375.523 3.737 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000017080096 525396748 /nfs/dbraw/zinc/39/67/48/525396748.db2.gz FRPNJDBGQARFLL-QAPCUYQASA-N 0 0 392.411 3.608 50 30 GHEARN COc1cccc(/C=C\C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1OC ZINC000096765434 525770833 /nfs/dbraw/zinc/77/08/33/525770833.db2.gz YKJWOTKVDZDFEK-RAXLEYEMSA-N 0 0 395.455 3.601 50 30 GHEARN N#C[C@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000068359855 526510380 /nfs/dbraw/zinc/51/03/80/526510380.db2.gz MBLGMBWJUJBKAZ-KRWDZBQOSA-N 0 0 390.270 3.884 50 30 GHEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1ccc2ccccc2c1 ZINC000032575669 527203072 /nfs/dbraw/zinc/20/30/72/527203072.db2.gz VJZWBUYWJSEYJP-QRVIBDJDSA-N 0 0 394.431 3.681 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccc(C)cc1 ZINC000032972588 527629236 /nfs/dbraw/zinc/62/92/36/527629236.db2.gz ICMHNKZUDNAORY-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN O=C(C=Cc1cc2ccccc2[nH]c1=O)c1ccc(N2CCOCC2)c(F)c1 ZINC000098054522 527653488 /nfs/dbraw/zinc/65/34/88/527653488.db2.gz LMXYHYLQNZZIER-VURMDHGXSA-N 0 0 378.403 3.812 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCc1ccccn1 ZINC000046126061 570210025 /nfs/dbraw/zinc/21/00/25/570210025.db2.gz INYSYXXMECBMTA-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N2 ZINC000007990953 570217187 /nfs/dbraw/zinc/21/71/87/570217187.db2.gz ONEOIOKIOQBQJU-ZDUSSCGKSA-N 0 0 389.502 3.504 50 30 GHEARN C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@@](O)(CC(C)=O)C1=O ZINC000009872774 570227863 /nfs/dbraw/zinc/22/78/63/570227863.db2.gz WNNUSDDZGBOPEY-NRFANRHFSA-N 0 0 385.847 3.618 50 30 GHEARN N#Cc1ccc(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)cc1 ZINC000001470944 570236708 /nfs/dbraw/zinc/23/67/08/570236708.db2.gz FOUQKZNNBVUMLH-MRXNPFEDSA-N 0 0 384.697 3.988 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)OC3)cc1 ZINC000035143142 570242116 /nfs/dbraw/zinc/24/21/16/570242116.db2.gz CTCQOFVGUZVNLK-LJQANCHMSA-N 0 0 375.424 3.891 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)cc2OC)C1=O ZINC000001149502 570248837 /nfs/dbraw/zinc/24/88/37/570248837.db2.gz JTUGQEYKLFUISF-BOPFTXTBSA-N 0 0 397.452 3.857 50 30 GHEARN Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2ccc(N(C)C)cc2)c(Cl)c1 ZINC000001175781 570254066 /nfs/dbraw/zinc/25/40/66/570254066.db2.gz HXILKFNMQLGQRE-VXLYETTFSA-N 0 0 386.304 3.680 50 30 GHEARN COc1ccc(C(=O)O/N=C(\c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001211680 570258514 /nfs/dbraw/zinc/25/85/14/570258514.db2.gz KRAMDWRVYBZBEI-QOCHGBHMSA-N 0 0 377.356 3.608 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002055132 570272831 /nfs/dbraw/zinc/27/28/31/570272831.db2.gz UWACIDCTSJJPEL-HXUWFJFHSA-N 0 0 383.444 3.533 50 30 GHEARN C=CCOc1ccccc1C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 ZINC000012913099 570292397 /nfs/dbraw/zinc/29/23/97/570292397.db2.gz IREFACFUFWHTJG-GJZGRUSLSA-N 0 0 387.505 3.569 50 30 GHEARN C=CCN(C(=O)c1cc(C)nc2c1c(C)nn2C)c1nc2c(s1)CCCC2 ZINC000024491823 570301998 /nfs/dbraw/zinc/30/19/98/570301998.db2.gz HAEFJWJRBXRTKE-UHFFFAOYSA-N 0 0 381.505 3.753 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000012936768 570312149 /nfs/dbraw/zinc/31/21/49/570312149.db2.gz IZRIYRQKVPVBLJ-INIZCTEOSA-N 0 0 389.908 3.510 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccccc1 ZINC000100193110 570324780 /nfs/dbraw/zinc/32/47/80/570324780.db2.gz GOHJUGURNICBJU-XGIGFIBQSA-N 0 0 383.473 3.675 50 30 GHEARN Cc1cc(Br)ccc1OCC(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000004845168 570411701 /nfs/dbraw/zinc/41/17/01/570411701.db2.gz UAKURCWEIYWKEN-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)NC1=S ZINC000005100676 570417394 /nfs/dbraw/zinc/41/73/94/570417394.db2.gz OJOWTKCUVJNKOQ-BOPFTXTBSA-N 0 0 399.903 3.560 50 30 GHEARN N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccs1 ZINC000002235510 570449785 /nfs/dbraw/zinc/44/97/85/570449785.db2.gz OFYNWEUMTWLEOG-MRXNPFEDSA-N 0 0 398.513 3.720 50 30 GHEARN COc1ccc(OC)c(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)c1 ZINC000026985384 570474843 /nfs/dbraw/zinc/47/48/43/570474843.db2.gz KCNKCHQXZGDFCU-UHFFFAOYSA-N 0 0 384.457 3.927 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1 ZINC000006612176 570504583 /nfs/dbraw/zinc/50/45/83/570504583.db2.gz VZUPOPIAWIXLOV-UHFFFAOYSA-N 0 0 384.391 3.978 50 30 GHEARN O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N/N=C\c3ccccc3)cc2)cc1 ZINC000032455503 570510969 /nfs/dbraw/zinc/51/09/69/570510969.db2.gz AHBDSEXNCBNIMC-ZHZULCJRSA-N 0 0 397.412 3.700 50 30 GHEARN N#Cc1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCCCC2 ZINC000004325535 570566615 /nfs/dbraw/zinc/56/66/15/570566615.db2.gz FVYMYAQHVPYYHJ-UHFFFAOYSA-N 0 0 388.514 3.691 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccn2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000011990790 570597027 /nfs/dbraw/zinc/59/70/27/570597027.db2.gz SZKAMJJKBNDZTB-MNUWJXFPSA-N 0 0 392.456 3.561 50 30 GHEARN Cc1c(-c2cc(C(=O)Nc3sc4c(c3C#N)CCCCC4)on2)cnn1C ZINC000013641866 570663216 /nfs/dbraw/zinc/66/32/16/570663216.db2.gz QBNQPWDTCRMNFU-UHFFFAOYSA-N 0 0 381.461 3.838 50 30 GHEARN COc1nc(N2CCOCC2)c(Cl)c(Oc2ccc(C#N)cc2)c1Cl ZINC000013690732 570668702 /nfs/dbraw/zinc/66/87/02/570668702.db2.gz QGMPLAWRYWRSRW-UHFFFAOYSA-N 0 0 380.231 3.898 50 30 GHEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1 ZINC000012438252 570676202 /nfs/dbraw/zinc/67/62/02/570676202.db2.gz LFYCOCXDMCLGLI-FEGCFHEDSA-N 0 0 396.877 3.614 50 30 GHEARN C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000006882074 570677958 /nfs/dbraw/zinc/67/79/58/570677958.db2.gz XLRBLZXGBLCUCA-MRXNPFEDSA-N 0 0 386.455 3.609 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)Oc3cccc(Cl)c3Cl)cc2C1=O ZINC000006886654 570681022 /nfs/dbraw/zinc/68/10/22/570681022.db2.gz INRDWHQEMDTVHW-UHFFFAOYSA-N 0 0 376.195 3.995 50 30 GHEARN N#Cc1nc(COc2ccccc2F)oc1N1CCN(c2ccccc2)CC1 ZINC000000934561 570727409 /nfs/dbraw/zinc/72/74/09/570727409.db2.gz SVRUOZWDGDCCHD-UHFFFAOYSA-N 0 0 378.407 3.591 50 30 GHEARN CN(CCCc1[nH]nc(N)c1C#N)c1nc2ccccc2c(-c2ccccc2)n1 ZINC000015113731 570736600 /nfs/dbraw/zinc/73/66/00/570736600.db2.gz KRRZYGVDAXRAGD-UHFFFAOYSA-N 0 0 383.459 3.543 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cc2c(c(Cl)c1)OCO2 ZINC000025172118 570739625 /nfs/dbraw/zinc/73/96/25/570739625.db2.gz GUSGEQFPCIVWSQ-UHFFFAOYSA-N 0 0 381.737 3.869 50 30 GHEARN C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000100975160 570784502 /nfs/dbraw/zinc/78/45/02/570784502.db2.gz FRTOGEQNVZUISY-DUUUWJQVSA-N 0 0 380.878 3.553 50 30 GHEARN C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000257357658 570785749 /nfs/dbraw/zinc/78/57/49/570785749.db2.gz PFQNFOUXMWTIHZ-GJRGARDJSA-N 0 0 395.337 3.966 50 30 GHEARN COc1cc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc(OC)c1O ZINC000018196807 570809046 /nfs/dbraw/zinc/80/90/46/570809046.db2.gz DUGLINPNJWYLND-HXUWFJFHSA-N 0 0 395.411 3.703 50 30 GHEARN N#Cc1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)c1 ZINC000007376851 570831429 /nfs/dbraw/zinc/83/14/29/570831429.db2.gz PKUFKFVKFHNFOO-UHFFFAOYSA-N 0 0 376.481 3.992 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 ZINC000003211728 570837888 /nfs/dbraw/zinc/83/78/88/570837888.db2.gz XVECVAGBDHULHI-JTSKRJEESA-N 0 0 389.451 3.927 50 30 GHEARN CCc1ccc(S(=O)(=O)/N=C2\SC(C)(C)C(=O)N2c2ccccc2)cc1 ZINC000102275365 570845121 /nfs/dbraw/zinc/84/51/21/570845121.db2.gz AMKLRKCZXXSNEZ-ZZEZOPTASA-N 0 0 388.514 3.852 50 30 GHEARN COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(C)C2(C#N)CCCCC2)c1 ZINC000015026915 570872775 /nfs/dbraw/zinc/87/27/75/570872775.db2.gz PHOZSAKHRMDSQU-LJQANCHMSA-N 0 0 385.508 3.526 50 30 GHEARN COc1cc(OC[C@H]2CO2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2 ZINC000004040114 570924466 /nfs/dbraw/zinc/92/44/66/570924466.db2.gz JDBIQBWDWQLNIH-NZGQLZKDSA-N 0 0 388.460 3.955 50 30 GHEARN CC(C)c1nc(OCC(=O)NCCc2ccccc2)c(C#N)c2c1CCCC2 ZINC000032100121 570959722 /nfs/dbraw/zinc/95/97/22/570959722.db2.gz XYVMUCVUAWIQAG-UHFFFAOYSA-N 0 0 377.488 3.693 50 30 GHEARN CCNC(=S)N/N=C/c1ccc(OC(=O)c2cccc3ccccc32)cc1 ZINC000002521703 570965904 /nfs/dbraw/zinc/96/59/04/570965904.db2.gz NUVHYZBOIAEFEK-OEAKJJBVSA-N 0 0 377.469 3.877 50 30 GHEARN Cc1oc(-c2cccs2)nc1C(=O)O[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000084053072 570992200 /nfs/dbraw/zinc/99/22/00/570992200.db2.gz XNKGSDHVQQOITM-OAHLLOKOSA-N 0 0 393.424 3.546 50 30 GHEARN CSC(=N)NN=C1c2ccccc2C(c2ccccc2)(c2ccccc2)C1=O ZINC000252594990 571003368 /nfs/dbraw/zinc/00/33/68/571003368.db2.gz BWVQVUIZEBIEGF-UHFFFAOYSA-N 0 0 385.492 3.986 50 30 GHEARN COCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=Nc1ccccc1 ZINC000252599698 571004838 /nfs/dbraw/zinc/00/48/38/571004838.db2.gz DKDYQWHCYQHJRB-IMQDXXIXSA-N 0 0 398.484 3.954 50 30 GHEARN C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C)o2)cc1OC ZINC000007734673 571026665 /nfs/dbraw/zinc/02/66/65/571026665.db2.gz CZIOHJJIRRXBFX-GOSISDBHSA-N 0 0 385.460 3.983 50 30 GHEARN Cc1nn(C)c(C)c1-c1ccnc(NCCc2c(C)[nH]c3ccc(C#N)cc32)n1 ZINC000023251713 835889611 /nfs/dbraw/zinc/88/96/11/835889611.db2.gz PXNOBAFVOBIJBH-UHFFFAOYSA-N 0 0 385.475 3.810 50 30 GHEARN COc1ccc(C(N)=NOCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000063455788 861206727 /nfs/dbraw/zinc/20/67/27/861206727.db2.gz AYDRLETZNLXALD-UHFFFAOYSA-N 0 0 393.230 3.889 50 30 GHEARN COc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)c([N+](=O)[O-])cc1OC ZINC000096920248 842030445 /nfs/dbraw/zinc/03/04/45/842030445.db2.gz SMJXQQGBKOVDBI-HJWRWDBZSA-N 0 0 396.399 3.635 50 30 GHEARN C/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc2ccccc2c1O ZINC000004953677 843167669 /nfs/dbraw/zinc/16/76/69/843167669.db2.gz GZKFQRNZKATKMT-JAIQZWGSSA-N 0 0 395.327 3.943 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2nc3ccccc3s2)c1C#N ZINC000002875812 861729736 /nfs/dbraw/zinc/72/97/36/861729736.db2.gz CLIMZBDWGVPPJP-UHFFFAOYSA-N 0 0 384.486 3.749 50 30 GHEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000002284770 854819047 /nfs/dbraw/zinc/81/90/47/854819047.db2.gz ZUDJOPLDERZQBH-KRWDZBQOSA-N 0 0 379.508 3.946 50 30 GHEARN C[C@@H](C1CC1)n1nccc1NC(=O)NC1(c2ccc(C#N)cc2)CCOCC1 ZINC000529069853 855374323 /nfs/dbraw/zinc/37/43/23/855374323.db2.gz OMUGVLWFAMXJHS-HNNXBMFYSA-N 0 0 379.464 3.553 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccco2)n1-c1ccc(F)cc1 ZINC000004146030 862822403 /nfs/dbraw/zinc/82/24/03/862822403.db2.gz IRHOVLXQNCGZJL-UHFFFAOYSA-N 0 0 398.463 3.959 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2ccsc2c1=O ZINC000009691181 857313515 /nfs/dbraw/zinc/31/35/15/857313515.db2.gz QTWQJQMLPVTGAB-ZDUSSCGKSA-N 0 0 385.514 3.614 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2cccc3ccccc32)cc1 ZINC000007977458 862959301 /nfs/dbraw/zinc/95/93/01/862959301.db2.gz ICSJWMXOTOFRQW-MRXNPFEDSA-N 0 0 394.496 3.795 50 30 GHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)c3nnn(C(C)(C)C)n3)sc2C1 ZINC000598801663 859677828 /nfs/dbraw/zinc/67/78/28/859677828.db2.gz NFACPLYQOSMXCH-LLVKDONJSA-N 0 0 386.525 3.765 50 30 GHEARN CN1CC[C@H](Sc2ccccc2NC(=O)/C=C\c2ccccc2C#N)C1=O ZINC000606443896 859836334 /nfs/dbraw/zinc/83/63/34/859836334.db2.gz DIPVQJNCVKLJNE-GDWUOILNSA-N 0 0 377.469 3.533 50 30 GHEARN CC[C@@]1(C)Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002271834 860559944 /nfs/dbraw/zinc/55/99/44/860559944.db2.gz MWMVFQSTOAPPDI-IBGZPJMESA-N 0 0 385.514 3.988 50 30 GHEARN Cc1cnc(-c2ccncc2)n1C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000581808539 870040679 /nfs/dbraw/zinc/04/06/79/870040679.db2.gz XSIBCWDNQQAIKE-IBGZPJMESA-N 0 0 385.471 3.678 50 30 GHEARN N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccccc1Cl)N1CCOCC1 ZINC000027792968 900347781 /nfs/dbraw/zinc/34/77/81/900347781.db2.gz OGTFUOJDCUGXGM-QGZVFWFLSA-N 0 0 398.850 3.945 50 30 GHEARN CC(C)(O)C#Cc1ccc(C(=O)N(C/C=C/c2ccccc2)C[C@H]2CCCO2)o1 ZINC000952966699 904660893 /nfs/dbraw/zinc/66/08/93/904660893.db2.gz WGNXZSKWRUAGGC-VMLCMGRWSA-N 0 0 393.483 3.737 50 30 GHEARN C[C@H](OC(=O)/C=C\c1cccc2cccnc12)C(=O)N(C)C1(C#N)CCCCC1 ZINC000096941192 915252548 /nfs/dbraw/zinc/25/25/48/915252548.db2.gz FNQJKWQZLKZCMR-CPFIRTDXSA-N 0 0 391.471 3.865 50 30 GHEARN CNC(=O)COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2)cc1OC ZINC000098008541 916075551 /nfs/dbraw/zinc/07/55/51/916075551.db2.gz WUNYGAVGPLYOSE-XFFZJAGNSA-N 0 0 375.424 3.869 50 30 GHEARN COc1ccc([C@]2(C)NC(=O)N(N=Cc3cc(C)n(CC(C)C)c3C)C2=O)cc1 ZINC000254400609 916660854 /nfs/dbraw/zinc/66/08/54/916660854.db2.gz KSKZTULKYOACNF-QFIPXVFZSA-N 0 0 396.491 3.571 50 30 GHEARN CCOc1ccc(C=NN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1 ZINC000254570290 916826027 /nfs/dbraw/zinc/82/60/27/916826027.db2.gz FNVVLLKGPTXFFR-UHFFFAOYSA-N 0 0 389.367 3.777 50 30 GHEARN O=S(=O)(/N=C(/NC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1 ZINC000012523975 927016304 /nfs/dbraw/zinc/01/63/04/927016304.db2.gz DNJTZVGNLWHZAQ-UHFFFAOYSA-N 0 0 395.509 3.809 50 30 GHEARN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1 ZINC000012995508 928417778 /nfs/dbraw/zinc/41/77/78/928417778.db2.gz MHNXHTCNCUCJEI-GOSISDBHSA-N 0 0 395.528 3.737 50 30 GHEARN CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C/c1cn(CCC#N)c2ccccc12 ZINC000007987759 529991203 /nfs/dbraw/zinc/99/12/03/529991203.db2.gz GIKBNTGGIZDTAP-CSKARUKUSA-N 0 0 387.439 3.955 50 30 GHEARN C=CCN(CC=C)C(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O ZINC000006087456 203756663 /nfs/dbraw/zinc/75/66/63/203756663.db2.gz PPVYTJKAUHMJCA-UHFFFAOYSA-N 0 0 379.485 3.634 50 30 GHEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccncc1 ZINC000007087106 203758428 /nfs/dbraw/zinc/75/84/28/203758428.db2.gz DZZYCQNDVGBETA-SFHVURJKSA-N 0 0 391.500 3.638 50 30 GHEARN C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC=C)c2ccccc2)c1 ZINC000012729697 203775153 /nfs/dbraw/zinc/77/51/53/203775153.db2.gz JVVXSGXWSTYVLT-UHFFFAOYSA-N 0 0 390.892 3.637 50 30 GHEARN CCOc1ccc([C@@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1 ZINC000001187566 203894495 /nfs/dbraw/zinc/89/44/95/203894495.db2.gz JPWYSGZWDCTHSR-SFTDATJTSA-N 0 0 393.418 3.815 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000000720272 203849917 /nfs/dbraw/zinc/84/99/17/203849917.db2.gz GPFPABFAUMUONF-AWEZNQCLSA-N 0 0 382.243 3.848 50 30 GHEARN Cc1nn(CCCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-] ZINC000001430654 203908715 /nfs/dbraw/zinc/90/87/15/203908715.db2.gz BRFLGRRUGJNXEM-UHFFFAOYSA-N 0 0 387.465 3.639 50 30 GHEARN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccco1 ZINC000003355315 204001275 /nfs/dbraw/zinc/00/12/75/204001275.db2.gz DTZQFPPFGWBYEJ-UHFFFAOYSA-N 0 0 399.501 3.711 50 30 GHEARN COC(=O)c1sc(NC(=O)COc2cc(C)ccc2Cl)c(C#N)c1C ZINC000004749847 204073829 /nfs/dbraw/zinc/07/38/29/204073829.db2.gz UECVPXKAWDWXCK-UHFFFAOYSA-N 0 0 378.837 3.694 50 30 GHEARN CC(=O)N(c1cccc(F)c1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000004819888 204078909 /nfs/dbraw/zinc/07/89/09/204078909.db2.gz VHMXEQKEPHQYCN-UHFFFAOYSA-N 0 0 378.403 3.565 50 30 GHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000004502363 204048427 /nfs/dbraw/zinc/04/84/27/204048427.db2.gz VPZCMALSGWXYSO-VLIAUNLRSA-N 0 0 376.416 3.604 50 30 GHEARN CCc1nnc2n1N(C(C)=O)C(c1ccc(C(C)(C)C)cc1)=C(C(C)=O)S2 ZINC000004518329 204050046 /nfs/dbraw/zinc/05/00/46/204050046.db2.gz FBZLQMAYHTZPHU-UHFFFAOYSA-N 0 0 384.505 3.686 50 30 GHEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccccn1 ZINC000004632425 204059195 /nfs/dbraw/zinc/05/91/95/204059195.db2.gz BPGKDICNLMPGEH-QGZVFWFLSA-N 0 0 386.473 3.537 50 30 GHEARN CCCCC(=O)O/N=C1\CCCc2c1sc1nc3n(c(=O)c21)CCCCC3 ZINC000005308245 204123936 /nfs/dbraw/zinc/12/39/36/204123936.db2.gz VLJNMWLUAIMCLF-HYARGMPZSA-N 0 0 387.505 3.958 50 30 GHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(Br)cc1 ZINC000005009220 204102525 /nfs/dbraw/zinc/10/25/25/204102525.db2.gz BQLKKGXOKNZQAB-UHFFFAOYSA-N 0 0 386.274 3.775 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000005893634 204156068 /nfs/dbraw/zinc/15/60/68/204156068.db2.gz YJCNOHIAVMWDAO-RGRGLRPZSA-N 0 0 381.417 3.698 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000005884251 204156103 /nfs/dbraw/zinc/15/61/03/204156103.db2.gz ACWGEVVBWNDRGI-KRWDZBQOSA-N 0 0 391.452 3.938 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005408987 204131211 /nfs/dbraw/zinc/13/12/11/204131211.db2.gz CCIDWYOPTCCWDO-UGSOOPFHSA-N 0 0 385.847 3.608 50 30 GHEARN Cc1csc([C@@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@@H]32)n1 ZINC000006599504 204186768 /nfs/dbraw/zinc/18/67/68/204186768.db2.gz LGJDYISNVARYCT-WIYYLYMNSA-N 0 0 375.501 3.932 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000006729432 204196205 /nfs/dbraw/zinc/19/62/05/204196205.db2.gz YZLTVCDYOGHPRN-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2cc(C)ccc2C)ccc1=O ZINC000006767297 204202260 /nfs/dbraw/zinc/20/22/60/204202260.db2.gz OIMCBNJLSFBHOA-NRFANRHFSA-N 0 0 386.455 3.989 50 30 GHEARN CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000006937334 204227036 /nfs/dbraw/zinc/22/70/36/204227036.db2.gz PENHJNMIMXLVNU-LLVKDONJSA-N 0 0 389.550 3.785 50 30 GHEARN N#Cc1ccccc1COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 ZINC000007006462 204229579 /nfs/dbraw/zinc/22/95/79/204229579.db2.gz DBOGJYUXUXGTJZ-MOSHPQCFSA-N 0 0 397.394 3.546 50 30 GHEARN COc1cc(/C=C2\NC(=S)N(c3ccccc3Cl)C2=O)ccc1OCC#N ZINC000007976216 204256827 /nfs/dbraw/zinc/25/68/27/204256827.db2.gz HPYHFDHRERAEAK-UVTDQMKNSA-N 0 0 399.859 3.513 50 30 GHEARN N#Cc1ccc(COC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000008630131 204282314 /nfs/dbraw/zinc/28/23/14/204282314.db2.gz MAVIWRFWPJPQHJ-UHFFFAOYSA-N 0 0 384.844 3.900 50 30 GHEARN N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 ZINC000008266267 204268303 /nfs/dbraw/zinc/26/83/03/204268303.db2.gz XDMJEFZCLCSVHA-MRXNPFEDSA-N 0 0 377.425 3.969 50 30 GHEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1ccc(O)cc1 ZINC000009065375 204298857 /nfs/dbraw/zinc/29/88/57/204298857.db2.gz CEQGRPYHEZHDIT-NMWGTECJSA-N 0 0 382.379 3.990 50 30 GHEARN COc1ccc2nc(NC(N)=NC(=S)Nc3cccc(C)c3)nc(C)c2c1 ZINC000013125734 204482902 /nfs/dbraw/zinc/48/29/02/204482902.db2.gz OOFNNXKDYXOWFH-UHFFFAOYSA-N 0 0 380.477 3.599 50 30 aggregator GHEARN C[C@@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccc2c(c1)OCCCO2 ZINC000039766094 205044797 /nfs/dbraw/zinc/04/47/97/205044797.db2.gz KEHQWVANHTVQDF-OAHLLOKOSA-N 0 0 375.428 3.552 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2c(C#N)cnn21 ZINC000044890147 205087488 /nfs/dbraw/zinc/08/74/88/205087488.db2.gz HKTQNQFSLMXTNM-HXUWFJFHSA-N 0 0 385.427 3.691 50 30 GHEARN N#Cc1ccc(C(=O)NCCn2c3ncccc3nc2-c2ccc(F)cc2)cc1 ZINC000046915698 205108750 /nfs/dbraw/zinc/10/87/50/205108750.db2.gz KSFMARXEIPCULS-UHFFFAOYSA-N 0 0 385.402 3.539 50 30 GHEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccccc1 ZINC000048264764 205117249 /nfs/dbraw/zinc/11/72/49/205117249.db2.gz STGKEAAWHLCXOO-UHFFFAOYSA-N 0 0 377.473 3.500 50 30 GHEARN N#Cc1c(COC(=O)[C@@H]2CC(c3ccc(Cl)s3)=NO2)cn2ccccc12 ZINC000062479779 205186158 /nfs/dbraw/zinc/18/61/58/205186158.db2.gz OVNPWLBNPMBKEI-HNNXBMFYSA-N 0 0 385.832 3.762 50 30 GHEARN C[C@@H]1CN(C(=O)c2ccc(CNc3c(F)cc(C#N)cc3F)cc2)C[C@@H](C)O1 ZINC000060320169 205180043 /nfs/dbraw/zinc/18/00/43/205180043.db2.gz SSLVLAVIFGQQIJ-ZIAGYGMSSA-N 0 0 385.414 3.698 50 30 GHEARN Cc1ccc(C(=O)N2CCc3cc(CNC(=O)c4ccc(C#N)cc4)ccc32)cc1 ZINC000064978081 205203017 /nfs/dbraw/zinc/20/30/17/205203017.db2.gz AMAQJXYMRCXUGK-UHFFFAOYSA-N 0 0 395.462 4.000 50 30 GHEARN Cc1ccc(-c2cc(-c3cc(CN4CCOCC4)cs3)nc(N)c2C#N)o1 ZINC000071761056 205293307 /nfs/dbraw/zinc/29/33/07/205293307.db2.gz RBABFTQNBKNISX-UHFFFAOYSA-N 0 0 380.473 3.665 50 30 GHEARN COc1ccc(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(Cl)c1 ZINC000072309081 205323114 /nfs/dbraw/zinc/32/31/14/205323114.db2.gz OVBOVVPIMIEAKX-UHFFFAOYSA-N 0 0 398.850 3.790 50 30 GHEARN CCCCc1nc(OCC(=O)N2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095474437 205465558 /nfs/dbraw/zinc/46/55/58/205465558.db2.gz HLFUASUBEAQOBR-UHFFFAOYSA-N 0 0 385.508 3.538 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)OCc1cn2ccccc2c1C#N ZINC000096973038 205579938 /nfs/dbraw/zinc/57/99/38/205579938.db2.gz OTQQBWBUAJPVAY-FPLPWBNLSA-N 0 0 392.411 3.593 50 30 GHEARN COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc(OC)c1OC ZINC000006475794 205776574 /nfs/dbraw/zinc/77/65/74/205776574.db2.gz ALPXEBXODWNXBJ-GZTJUZNOSA-N 0 0 384.457 3.912 50 30 GHEARN C=CCN1c2cc(NC(=O)Cc3ccc(F)cc3)ccc2OCC(C)(C)C1=O ZINC000008959565 205802908 /nfs/dbraw/zinc/80/29/08/205802908.db2.gz NOLYKMUQTNTEAP-UHFFFAOYSA-N 0 0 382.435 3.945 50 30 GHEARN CCOC(=O)c1sc2nc(C)nc(N(C)Cc3cccc(C#N)c3)c2c1C ZINC000030522982 206078471 /nfs/dbraw/zinc/07/84/71/206078471.db2.gz ASWLJNRIVOLLLV-UHFFFAOYSA-N 0 0 380.473 3.993 50 30 GHEARN N#Cc1cccnc1N1CCC2(C[C@@H]2c2nnc(-c3cccc(F)c3)o2)CC1 ZINC000071890496 136166803 /nfs/dbraw/zinc/16/68/03/136166803.db2.gz YMXUSYWKENKFPB-QGZVFWFLSA-N 0 0 375.407 3.916 50 30 GHEARN N#Cc1cccnc1N1CCC[C@@H](CCC(=O)NCc2ccccc2Cl)C1 ZINC000095507715 136180409 /nfs/dbraw/zinc/18/04/09/136180409.db2.gz BAEUBFYRANJRGR-INIZCTEOSA-N 0 0 382.895 3.920 50 30 GHEARN COc1cc(NC(=O)CC[C@H]2CCCN(c3cccc(C#N)n3)C2)cc(OC)c1 ZINC000095510866 136180652 /nfs/dbraw/zinc/18/06/52/136180652.db2.gz YHQWLWXJETZDRV-MRXNPFEDSA-N 0 0 394.475 3.606 50 30 GHEARN N#Cc1cccnc1N1CCC2(CC1)C[C@H](c1ccccc1)C(=O)N(C1CC1)C2 ZINC000096152368 136184443 /nfs/dbraw/zinc/18/44/43/136184443.db2.gz XZLFZKOSFNTSGZ-OAQYLSRUSA-N 0 0 386.499 3.718 50 30 GHEARN N#Cc1c(N)sc2c1CCN(c1cncc(OCc3cccc(Cl)c3)n1)C2 ZINC000170658281 136199279 /nfs/dbraw/zinc/19/92/79/136199279.db2.gz GBXCKNBNTQDMOZ-UHFFFAOYSA-N 0 0 397.891 3.787 50 30 GHEARN CC(=Cc1ccc(I)cc1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000033394299 518415112 /nfs/dbraw/zinc/41/51/12/518415112.db2.gz YJEDHDYTXIBKAD-LUAWRHEFSA-N 0 0 393.224 3.883 50 30 GHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3cccnc3)c(C)c12 ZINC000006624254 518610710 /nfs/dbraw/zinc/61/07/10/518610710.db2.gz PKWNSJBIIYVAGS-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 biogenic GHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3ccncc3)c(=O)oc2c1 ZINC000006719097 518617454 /nfs/dbraw/zinc/61/74/54/518617454.db2.gz MSXUPLKOPBYIQU-UHFFFAOYSA-N 0 0 392.455 3.700 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3cccnc3)c(=O)oc2c1 ZINC000006719096 518617465 /nfs/dbraw/zinc/61/74/65/518617465.db2.gz HONKCXWXKWUIRO-UHFFFAOYSA-N 0 0 392.455 3.700 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccccc1OC ZINC000007720495 518798168 /nfs/dbraw/zinc/79/81/68/518798168.db2.gz XOJBLGVGMANMQQ-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCNC(=O)c1cc2sc(Br)cc2n1C[C@H]1CCCCO1 ZINC000037543017 518933071 /nfs/dbraw/zinc/93/30/71/518933071.db2.gz XAFHDMWCUHGEKP-LLVKDONJSA-N 0 0 383.311 3.950 50 30 GHEARN C=CCc1ccccc1OCCN(C)C(=O)c1cnc2c(C)cccc2c1O ZINC000055342005 519143122 /nfs/dbraw/zinc/14/31/22/519143122.db2.gz RCMLYAQYFWOIRM-UHFFFAOYSA-N 0 0 376.456 3.716 50 30 GHEARN C=CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2sc(CC)cc2c1=O ZINC000003364072 519200949 /nfs/dbraw/zinc/20/09/49/519200949.db2.gz HEJLRXRCEDMRIK-ZDUSSCGKSA-N 0 0 391.562 3.557 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccncc1 ZINC000008427830 519209783 /nfs/dbraw/zinc/20/97/83/519209783.db2.gz QEGDDRTZIMWFNZ-CQSZACIVSA-N 0 0 397.479 3.635 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1ccncc1 ZINC000012055712 519212570 /nfs/dbraw/zinc/21/25/70/519212570.db2.gz ONHWABJAAUUFEG-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1 ZINC000001424629 519217650 /nfs/dbraw/zinc/21/76/50/519217650.db2.gz INJHYEGCOYHNFE-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1cccnc1 ZINC000005047454 519221670 /nfs/dbraw/zinc/22/16/70/519221670.db2.gz XYAHCVYPIFMBSG-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1 ZINC000011754022 519436680 /nfs/dbraw/zinc/43/66/80/519436680.db2.gz LMZZMFSUYSJSCU-FQEVSTJZSA-N 0 0 398.547 3.618 50 30 GHEARN CC(C)CC[C@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000034852531 519696078 /nfs/dbraw/zinc/69/60/78/519696078.db2.gz CFIRFIZQDSPAPD-FMTUWFKASA-N 0 0 397.519 3.614 50 30 GHEARN CC(=O)Nc1ccc(NC(=O)c2cccc(CN3CCC[C@@H](C#N)C3)c2)cc1 ZINC000067740395 519725830 /nfs/dbraw/zinc/72/58/30/519725830.db2.gz GGHQOSIZGWWQLI-SFHVURJKSA-N 0 0 376.460 3.633 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102584344 520556183 /nfs/dbraw/zinc/55/61/83/520556183.db2.gz PBOQMBKQRZLVPL-NHFXJNLRSA-N 0 0 395.455 3.931 50 30 GHEARN CCOc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1O[C@H](C)C(=O)N(C)C ZINC000096766328 520636612 /nfs/dbraw/zinc/63/66/12/520636612.db2.gz ZDZXNCMOXSCRAK-IYCSXQJISA-N 0 0 392.455 3.709 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000019775013 520823341 /nfs/dbraw/zinc/82/33/41/520823341.db2.gz QQHIPXOLOFSKPQ-JOCHJYFZSA-N 0 0 388.467 3.835 50 30 GHEARN CCOc1cccc(/C=N/NS(=O)(=O)c2ccc([C@@H](C)CC)cc2)c1O ZINC000017076983 521317191 /nfs/dbraw/zinc/31/71/91/521317191.db2.gz OYHNXAROIBWTQM-ZXOFLVKFSA-N 0 0 376.478 3.617 50 30 GHEARN CCCc1cc(=O)[nH]c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000006016357 521349024 /nfs/dbraw/zinc/34/90/24/521349024.db2.gz GNZRYRYCFHSDFA-LDADJPATSA-N 0 0 383.517 3.695 50 30 GHEARN CCN(c1ccc(/N=C2/C=C(C(=O)NC)C(=O)c3ccccc32)cc1)C(C)C ZINC000100041143 521481206 /nfs/dbraw/zinc/48/12/06/521481206.db2.gz KYERSSZDQCEYSS-DAFNUICNSA-N 0 0 375.472 3.911 50 30 GHEARN CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN(CC)CCC#N ZINC000072308427 521609263 /nfs/dbraw/zinc/60/92/63/521609263.db2.gz SKNJUOKXAMAEBI-UHFFFAOYSA-N 0 0 385.489 3.766 50 30 GHEARN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(F)F ZINC000004837598 521991970 /nfs/dbraw/zinc/99/19/70/521991970.db2.gz CNUMFLABKDHNMD-QGMBQPNBSA-N 0 0 382.279 3.559 50 30 GHEARN CN(CCC#N)C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1 ZINC000002625216 522668662 /nfs/dbraw/zinc/66/86/62/522668662.db2.gz ICZYSOJWQKFOGO-UHFFFAOYSA-N 0 0 383.521 3.779 50 30 GHEARN COC(=O)C(C(=O)CSc1ccc2ccccc2n1)=C1Nc2ccccc2N1 ZINC000005626832 522746760 /nfs/dbraw/zinc/74/67/60/522746760.db2.gz NBWYAUGSONAOGZ-UHFFFAOYSA-N 0 0 391.452 3.818 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000036257380 522898091 /nfs/dbraw/zinc/89/80/91/522898091.db2.gz QVUCZYTUDQBAOL-RVDMUPIBSA-N 0 0 383.425 3.554 50 30 GHEARN COc1cc([C@H]2Nc3c(sc4nc(C)cc(C)c43)C(=O)N2)ccc1OCC#N ZINC000009378877 522962791 /nfs/dbraw/zinc/96/27/91/522962791.db2.gz NGTXPUYVLYIOEA-SFHVURJKSA-N 0 0 394.456 3.678 50 30 GHEARN COc1cc2c(cc1C)/C(=N/OC(=O)c1ccc(OC)c([N+](=O)[O-])c1)CCC2 ZINC000005060581 522996465 /nfs/dbraw/zinc/99/64/65/522996465.db2.gz QXKXPTFRZXCISD-LTGZKZEYSA-N 0 0 384.388 3.818 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1F ZINC000102866033 523273077 /nfs/dbraw/zinc/27/30/77/523273077.db2.gz NQZKGAMXIWPMSG-WOOAAIBNSA-N 0 0 383.419 3.592 50 30 GHEARN COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC ZINC000013781298 523386065 /nfs/dbraw/zinc/38/60/65/523386065.db2.gz HMJSBVCDPKODEX-NXZHAISVSA-N 0 0 396.439 3.976 50 30 biogenic,investigational GHEARN Cn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1C(F)(F)F ZINC000015980207 534708679 /nfs/dbraw/zinc/70/86/79/534708679.db2.gz GEYZCKCGFYPVJM-ZROIWOOFSA-N 0 0 396.438 3.807 50 30 GHEARN COc1ccc(Br)cc1C=NN1CCN(Cc2ccccc2)CC1 ZINC000239030704 523493760 /nfs/dbraw/zinc/49/37/60/523493760.db2.gz CIFIQJIGRXQZDP-UHFFFAOYSA-N 0 0 388.309 3.609 50 30 GHEARN CCc1ccc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)cc1 ZINC000003332406 523880111 /nfs/dbraw/zinc/88/01/11/523880111.db2.gz VHPOSBFKWWQDOP-YRNVUSSQSA-N 0 0 379.412 3.599 50 30 GHEARN COc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 ZINC000004724670 524142167 /nfs/dbraw/zinc/14/21/67/524142167.db2.gz WJIWECQNIVGPGY-MEGCXXLRSA-N 0 0 397.500 3.647 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102532093 524169147 /nfs/dbraw/zinc/16/91/47/524169147.db2.gz NOOQLZDJJVOQJU-NHFXJNLRSA-N 0 0 389.407 3.910 50 30 GHEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)c1 ZINC000032575587 524186576 /nfs/dbraw/zinc/18/65/76/524186576.db2.gz HSLGGOYDPOCRHY-NHDPSOOVSA-N 0 0 388.880 3.659 50 30 GHEARN COc1ccccc1C(=O)O/N=C(/c1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000001030528 524360615 /nfs/dbraw/zinc/36/06/15/524360615.db2.gz GRIIRKDQOYLRDJ-ZBJSNUHESA-N 0 0 377.356 3.608 50 30 GHEARN COc1ccccc1C(=O)O/N=C(\c1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000001030530 524361331 /nfs/dbraw/zinc/36/13/31/524361331.db2.gz GRIIRKDQOYLRDJ-QOCHGBHMSA-N 0 0 377.356 3.608 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000008905009 524804226 /nfs/dbraw/zinc/80/42/26/524804226.db2.gz BYADVRHRLDWRHH-ACJLOTCBSA-N 0 0 399.468 3.514 50 30 GHEARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@H](C)CC#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000058406823 525301457 /nfs/dbraw/zinc/30/14/57/525301457.db2.gz DWWXULNFAFUGJQ-CQSZACIVSA-N 0 0 388.449 3.727 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803507 525382682 /nfs/dbraw/zinc/38/26/82/525382682.db2.gz WKDVPOVBGUPKFL-WOOAAIBNSA-N 0 0 390.395 3.618 50 30 GHEARN COc1ccc2c(c1)c(/C=C1/Oc3c(ccc([O-])c3C[NH+](C)C)C1=O)cn2C ZINC000020647461 525596957 /nfs/dbraw/zinc/59/69/57/525596957.db2.gz KNOHSJZKBFUZQM-AWQFTUOYSA-N 0 0 378.428 3.570 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102801854 525983021 /nfs/dbraw/zinc/98/30/21/525983021.db2.gz WOJGZDWMHUACAQ-CEKHLOFYSA-N 0 0 377.440 3.596 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1F ZINC000005900650 526027060 /nfs/dbraw/zinc/02/70/60/526027060.db2.gz RQPKMIGITFUHAM-LJQANCHMSA-N 0 0 392.386 3.901 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccccc1OC ZINC000016695950 526408196 /nfs/dbraw/zinc/40/81/96/526408196.db2.gz KTKZSBITXBTYMM-GSGORFQQSA-N 0 0 397.475 3.897 50 30 GHEARN N#CC1(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)CCCCC1 ZINC000004958968 526437000 /nfs/dbraw/zinc/43/70/00/526437000.db2.gz OAFCHTOYPAVXQN-UHFFFAOYSA-N 0 0 380.419 3.778 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1 ZINC000006643278 526479055 /nfs/dbraw/zinc/47/90/55/526479055.db2.gz BGEREDZDOHFSPV-UHFFFAOYSA-N 0 0 396.255 3.800 50 30 GHEARN N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002317818 526491403 /nfs/dbraw/zinc/49/14/03/526491403.db2.gz ZFOUKKYDGYOXFW-LJQANCHMSA-N 0 0 399.498 3.934 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1 ZINC000001464349 526833559 /nfs/dbraw/zinc/83/35/59/526833559.db2.gz DNCQLHXAVROTJT-INIZCTEOSA-N 0 0 399.497 3.675 50 30 GHEARN Cn1c(SCC(=O)N(CC#N)c2ccccc2)nnc1-c1ccccc1Cl ZINC000005448113 527080616 /nfs/dbraw/zinc/08/06/16/527080616.db2.gz KHFZMVLHFRZLGT-UHFFFAOYSA-N 0 0 397.891 3.784 50 30 GHEARN Cn1c(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1C(F)(F)F ZINC000003332890 527081164 /nfs/dbraw/zinc/08/11/64/527081164.db2.gz GEYZCKCGFYPVJM-NTEUORMPSA-N 0 0 396.438 3.807 50 30 GHEARN O=S1(=O)CC[C@@H](N(/N=C/c2c(O)ccc3ccccc32)c2ccccc2)C1 ZINC000004760446 527309073 /nfs/dbraw/zinc/30/90/73/527309073.db2.gz PQCBRARPDVONEU-SDLXJUDFSA-N 0 0 380.469 3.573 50 30 GHEARN O=C(NC([N-]c1cccc[nH+]1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000017241655 527466608 /nfs/dbraw/zinc/46/66/08/527466608.db2.gz DNMVQSGFABCSOM-UHFFFAOYSA-N 0 0 381.251 3.884 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccccc1 ZINC000032972459 527629677 /nfs/dbraw/zinc/62/96/77/527629677.db2.gz QKBDRQZBXAODHO-UHFFFAOYSA-N 0 0 375.476 3.743 50 30 GHEARN O=C(/C=C\c1cnn(-c2ccc(Cl)cc2)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000096401761 527660482 /nfs/dbraw/zinc/66/04/82/527660482.db2.gz LAGXTIYUBGSGOU-XFSBKJJWSA-N 0 0 379.803 3.753 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1)c1ccccc1 ZINC000096294914 527672721 /nfs/dbraw/zinc/67/27/21/527672721.db2.gz PTMXAZBFBZCHPT-SFHVURJKSA-N 0 0 393.468 3.613 50 30 GHEARN COC(=O)C1=C(SC)N(c2ccc(OC)cc2)[C@H](c2ccccc2)CC1=O ZINC000000707800 570219340 /nfs/dbraw/zinc/21/93/40/570219340.db2.gz UUKKRSCMZAAIKV-KRWDZBQOSA-N 0 0 383.469 3.963 50 30 GHEARN C=CCn1c(S[C@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1 ZINC000009095979 570225608 /nfs/dbraw/zinc/22/56/08/570225608.db2.gz SMLRLIFJCQSMII-GFCCVEGCSA-N 0 0 375.479 3.690 50 30 GHEARN N#C[C@H](C(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829832 570254588 /nfs/dbraw/zinc/25/45/88/570254588.db2.gz IREHUEXOFZBXNZ-AWEZNQCLSA-N 0 0 375.306 3.547 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020438429 570255915 /nfs/dbraw/zinc/25/59/15/570255915.db2.gz DVDPJVLXKDRKAQ-LDVJMBRRSA-N 0 0 391.430 3.879 50 30 GHEARN CCOC(=O)c1c(C)nc2n(/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n21 ZINC000001220101 570259301 /nfs/dbraw/zinc/25/93/01/570259301.db2.gz NFAYEPXYPDIQQD-CIAFOILYSA-N 0 0 391.387 3.565 50 30 GHEARN CCc1ccc(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000001301102 570260559 /nfs/dbraw/zinc/26/05/59/570260559.db2.gz HFKMLDQGTZTFSU-KRWDZBQOSA-N 0 0 383.473 3.506 50 30 GHEARN N#CCc1ccccc1[C@@H](C#N)C(=O)CCC(=O)[C@H](C#N)c1ccccc1CC#N ZINC000001613805 570266062 /nfs/dbraw/zinc/26/60/62/570266062.db2.gz MJDHQUIDGLCCOS-FGZHOGPDSA-N 0 0 394.434 3.652 50 30 GHEARN COc1cc(Br)c(O)c(/C=N/Cc2ccc(OC)c(OC)c2)c1 ZINC000100318583 570270894 /nfs/dbraw/zinc/27/08/94/570270894.db2.gz FSOLTKHAFYXJIW-VXLYETTFSA-N 0 0 380.238 3.800 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 ZINC000002055432 570272988 /nfs/dbraw/zinc/27/29/88/570272988.db2.gz NVKKDZYCXKEHGI-LJQANCHMSA-N 0 0 389.879 3.888 50 30 GHEARN C[C@H](Sc1nc(N)c(C#N)cc1C#N)C(=O)Nc1ccccc1C(F)(F)F ZINC000018435197 570274363 /nfs/dbraw/zinc/27/43/63/570274363.db2.gz AJUFEINEVNQZEI-VIFPVBQESA-N 0 0 391.378 3.545 50 30 GHEARN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCCN1CCOCC1 ZINC000020547717 570283741 /nfs/dbraw/zinc/28/37/41/570283741.db2.gz PUJSOLLWPSSYQE-UHFFFAOYSA-N 0 0 391.519 3.567 50 30 GHEARN O=C1Nc2ccccc2/C1=C1/S/C(=N\c2ccccc2C(F)(F)F)NC1=O ZINC000002594676 570291906 /nfs/dbraw/zinc/29/19/06/570291906.db2.gz HABZCFHZDJIABK-YPKPFQOOSA-N 0 0 389.358 3.919 50 30 GHEARN C=CCOc1ccc(CN(C)Cc2nc(N)nc(Nc3ccccc3C)n2)cc1 ZINC000024631291 570302487 /nfs/dbraw/zinc/30/24/87/570302487.db2.gz RVVBWIYJBMGXRE-UHFFFAOYSA-N 0 0 390.491 3.703 50 30 GHEARN CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1 ZINC000027860315 570308876 /nfs/dbraw/zinc/30/88/76/570308876.db2.gz MZVNHUROMJFYMZ-UHFFFAOYSA-N 0 0 396.493 3.772 50 30 GHEARN COc1ccc(-c2cc(-c3ccccc3)nc(SCC(N)=O)c2C#N)cc1 ZINC000000752116 570313233 /nfs/dbraw/zinc/31/32/33/570313233.db2.gz XXVIHZDDRNUITI-UHFFFAOYSA-N 0 0 375.453 3.873 50 30 GHEARN Cc1ccc(OCCOc2c(Cl)cc(/C=N/NC(N)=S)cc2Cl)cc1 ZINC000002970392 570320771 /nfs/dbraw/zinc/32/07/71/570320771.db2.gz BURQUISWCDKGNW-UFFVCSGVSA-N 0 0 398.315 3.927 50 30 GHEARN CCCCCCCCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000003065216 570327657 /nfs/dbraw/zinc/32/76/57/570327657.db2.gz FYBKPBTULOVXTB-UHFFFAOYSA-N 0 0 380.558 3.922 50 30 GHEARN COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)N2CCOCC2)c1 ZINC000005024037 570398703 /nfs/dbraw/zinc/39/87/03/570398703.db2.gz JZPKSRXPTRDMJX-RMKNXTFCSA-N 0 0 385.391 3.561 50 30 GHEARN N#Cc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000004737629 570399782 /nfs/dbraw/zinc/39/97/82/570399782.db2.gz BARPYHZJXWGZHI-LFVJCYFKSA-N 0 0 398.474 3.923 50 30 GHEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)C(c1ccccc1)c1ccccc1 ZINC000090730801 570413467 /nfs/dbraw/zinc/41/34/67/570413467.db2.gz KYGTYBMAKGOFCN-UHFFFAOYSA-N 0 0 399.446 3.746 50 30 GHEARN CCCOc1cc(Cl)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC ZINC000005065362 570428121 /nfs/dbraw/zinc/42/81/21/570428121.db2.gz QFDYUDSKYGMQAN-KRWDZBQOSA-N 0 0 382.913 3.909 50 30 GHEARN COc1ccccc1C(=O)ON=C(c1ccncc1)c1ccc([N+](=O)[O-])cc1 ZINC000252606339 570478904 /nfs/dbraw/zinc/47/89/04/570478904.db2.gz GRIIRKDQOYLRDJ-UHFFFAOYSA-N 0 0 377.356 3.608 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCS(=O)(=O)c3ccccc3)sc2C1 ZINC000004325524 570566757 /nfs/dbraw/zinc/56/67/57/570566757.db2.gz UEAQCCCQJVWOLM-CYBMUJFWSA-N 0 0 388.514 3.547 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000006813514 570616947 /nfs/dbraw/zinc/61/69/47/570616947.db2.gz IBQLGDRAJAHHDK-WMLDXEAASA-N 0 0 387.432 3.645 50 30 GHEARN N#Cc1c2c(c(-c3ccccc3)nc1OCC(=O)NCc1ccccc1)CCC2 ZINC000013687454 570668704 /nfs/dbraw/zinc/66/87/04/570668704.db2.gz SDCCXZRETIWLFG-UHFFFAOYSA-N 0 0 383.451 3.804 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1 ZINC000012418341 570670781 /nfs/dbraw/zinc/67/07/81/570670781.db2.gz XSTHATXQJKKYFQ-UHFFFAOYSA-N 0 0 386.455 3.793 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccoc1C ZINC000006912102 570699614 /nfs/dbraw/zinc/69/96/14/570699614.db2.gz GMZYACZBDHINSI-UHFFFAOYSA-N 0 0 384.461 3.772 50 30 GHEARN CN(C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccccc1 ZINC000032642806 570720459 /nfs/dbraw/zinc/72/04/59/570720459.db2.gz WOESGYXHXBTXRM-UHFFFAOYSA-N 0 0 376.416 3.686 50 30 GHEARN CCOC(=O)c1cc(C#N)c(SCCOc2ccccc2Cl)nc1N ZINC000032719327 570763813 /nfs/dbraw/zinc/76/38/13/570763813.db2.gz IONVBUSTMCHTJQ-UHFFFAOYSA-N 0 0 377.853 3.537 50 30 GHEARN COc1cc(-c2ncnn2-c2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000001189823 570791785 /nfs/dbraw/zinc/79/17/85/570791785.db2.gz STWWSHPGVSRMRG-UHFFFAOYSA-N 0 0 396.472 3.772 50 30 GHEARN COc1ccc(NS(=O)(=O)c2ccc(Oc3ncccc3C#N)cc2)cc1 ZINC000012521173 570827942 /nfs/dbraw/zinc/82/79/42/570827942.db2.gz JNDYQLMLMXPDQF-UHFFFAOYSA-N 0 0 381.413 3.555 50 30 GHEARN Cc1nc2ccccc2c(C)c1CC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000012528498 570832734 /nfs/dbraw/zinc/83/27/34/570832734.db2.gz HCVHMAPYEAIUHP-QGZVFWFLSA-N 0 0 393.487 3.669 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000003206288 570837172 /nfs/dbraw/zinc/83/71/72/570837172.db2.gz JFLJJMAMOJTNFX-QGZVFWFLSA-N 0 0 385.445 3.614 50 30 GHEARN O=c1[nH]c2c(-c3nc4ccccc4s3)c([O-])cn2c2sc3c(c21)CCCC3 ZINC000102141004 570842112 /nfs/dbraw/zinc/84/21/12/570842112.db2.gz RAQHFDUQPMLISN-UHFFFAOYSA-N 0 0 393.493 3.738 50 30 GHEARN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(I)cc1)OCO2 ZINC000001228308 570884198 /nfs/dbraw/zinc/88/41/98/570884198.db2.gz WFPBYBWUGKPGHA-FRKPEAEDSA-N 0 0 396.140 3.679 50 30 GHEARN N#Cc1ccccc1-c1ccc(CSc2nnnn2C[C@@H]2CCCO2)cc1 ZINC000023053513 570894595 /nfs/dbraw/zinc/89/45/95/570894595.db2.gz OIFQQCVVVMZPMX-SFHVURJKSA-N 0 0 377.473 3.683 50 30 GHEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004039913 570923863 /nfs/dbraw/zinc/92/38/63/570923863.db2.gz SOTZQOZKBZEYBX-NTHKZWHCSA-N 0 0 394.527 3.941 50 30 biogenic GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000105697339 570932026 /nfs/dbraw/zinc/93/20/26/570932026.db2.gz QYRKOZPUGOQIJL-XMHGGMMESA-N 0 0 395.503 3.512 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000016737255 570932299 /nfs/dbraw/zinc/93/22/99/570932299.db2.gz SPXFQKRDVIZUQL-HXUWFJFHSA-N 0 0 393.439 3.858 50 30 GHEARN N#CCSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N21 ZINC000002964279 570953166 /nfs/dbraw/zinc/95/31/66/570953166.db2.gz REWBZCLTOLFCFP-GOSISDBHSA-N 0 0 385.452 3.626 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1 ZINC000083309568 570957314 /nfs/dbraw/zinc/95/73/14/570957314.db2.gz ZBBCKETUHHUOEP-KRWDZBQOSA-N 0 0 383.473 3.675 50 30 GHEARN CNC(=S)N=NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000004749628 570961552 /nfs/dbraw/zinc/96/15/52/570961552.db2.gz RWNJXLTZGIMGRB-ZVBGSRNCSA-N 0 0 381.860 3.906 50 30 GHEARN C#CCN(C[C@H]1CCCO1)C(=O)Nc1nnc([C@H](CC)c2ccccc2)s1 ZINC000072270437 570970704 /nfs/dbraw/zinc/97/07/04/570970704.db2.gz RYBYZVOLGOGJAT-IAGOWNOFSA-N 0 0 384.505 3.726 50 30 GHEARN CCN(CC)c1nc(N=NCc2ccccc2F)nc(NCc2ccccc2)n1 ZINC000252590873 571001068 /nfs/dbraw/zinc/00/10/68/571001068.db2.gz AWJKCUXXGATOPP-UHFFFAOYSA-N 0 0 393.470 3.915 50 30 GHEARN Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cccc(C#N)c3)cc2C1=O ZINC000015643962 571034226 /nfs/dbraw/zinc/03/42/26/571034226.db2.gz YKGWFBKJRBOLBO-UHFFFAOYSA-N 0 0 381.391 3.920 50 30 GHEARN C=CCN1C=C(OC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O ZINC000015669482 571040438 /nfs/dbraw/zinc/04/04/38/571040438.db2.gz YNHAJNRFTPZKRT-UHFFFAOYSA-N 0 0 375.833 3.686 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br ZINC000004656262 571042235 /nfs/dbraw/zinc/04/22/35/571042235.db2.gz OTVRNAGPSNGIII-GHRIWEEISA-N 0 0 386.245 3.949 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccccc1Cl ZINC000004845036 571042737 /nfs/dbraw/zinc/04/27/37/571042737.db2.gz YSKFJFUREKVVOT-UHFFFAOYSA-N 0 0 391.909 3.972 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccccc1O ZINC000004868595 571042760 /nfs/dbraw/zinc/04/27/60/571042760.db2.gz XHPMDQYFVQGXGJ-UHFFFAOYSA-N 0 0 384.436 3.707 50 30 GHEARN C=CCOc1ccccc1CN1c2c(cc(C)cc2C)[C@](O)(CC(C)=O)C1=O ZINC000004988036 571043144 /nfs/dbraw/zinc/04/31/44/571043144.db2.gz ZUFCQEBQUYPJRR-HSZRJFAPSA-N 0 0 379.456 3.582 50 30 GHEARN O=C(CO/N=C/c1cc(Br)ccc1O)OCc1ccc(Cl)cc1 ZINC000023549963 836223674 /nfs/dbraw/zinc/22/36/74/836223674.db2.gz KUNLWLADCQEQAX-UFWORHAWSA-N 0 0 398.640 3.902 50 30 GHEARN Cc1sc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000329527836 841324955 /nfs/dbraw/zinc/32/49/55/841324955.db2.gz HZCOYDGAAQJFES-OAHLLOKOSA-N 0 0 397.456 3.858 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)Cn3cc(C(F)(F)F)ccc3=O)sc2C1 ZINC000002616800 861421803 /nfs/dbraw/zinc/42/18/03/861421803.db2.gz SVTFJIYJLLSIBM-SNVBAGLBSA-N 0 0 395.406 3.564 50 30 GHEARN Cc1c(C#N)c(NC(=O)c2cc3ccccc3oc2=O)sc1C(=O)OC(C)C ZINC000002757034 861574764 /nfs/dbraw/zinc/57/47/64/861574764.db2.gz XGKNRRYJFAXGHE-UHFFFAOYSA-N 0 0 396.424 3.852 50 30 GHEARN CCc1c(C)sc(NC(=O)[C@@H](C)n2ncc(Br)c2C)c1C#N ZINC000002802532 861640909 /nfs/dbraw/zinc/64/09/09/861640909.db2.gz WURSWWDSNXGYAQ-SECBINFHSA-N 0 0 381.299 3.958 50 30 GHEARN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)CCC#N)cc3N2)cc1 ZINC000003011791 862107367 /nfs/dbraw/zinc/10/73/67/862107367.db2.gz GJZBKYCYTPYAHI-HOCLYGCPSA-N 0 0 391.397 3.838 50 30 GHEARN COc1cccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 ZINC000253471203 855360458 /nfs/dbraw/zinc/36/04/58/855360458.db2.gz NRUMQCOWAWWCCF-QZTJIDSGSA-N 0 0 393.233 3.798 50 30 GHEARN C=CCNC(=O)Nc1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C ZINC000004002476 862705487 /nfs/dbraw/zinc/70/54/87/862705487.db2.gz SNTGIWCDZSQOJW-UHFFFAOYSA-N 0 0 391.806 3.946 50 30 GHEARN N#CCc1ccc(NC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000008126899 855990191 /nfs/dbraw/zinc/99/01/91/855990191.db2.gz JBQYBKQLIZTBIS-UHFFFAOYSA-N 0 0 379.504 3.804 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)Cc1ccccc1Cl ZINC000040112032 856666964 /nfs/dbraw/zinc/66/69/64/856666964.db2.gz QFZAEWJSSLYFMD-ZDUSSCGKSA-N 0 0 395.894 3.551 50 30 GHEARN CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1)C[C@@H](C)C#N ZINC000040158309 856689694 /nfs/dbraw/zinc/68/96/94/856689694.db2.gz DNMIXBAOKYPPHQ-PXNSSMCTSA-N 0 0 378.476 3.747 50 30 GHEARN CN(CC(=O)NCc1ccc(Oc2ccc(F)cc2)cc1)c1ccc(C#N)cn1 ZINC000040158127 856689850 /nfs/dbraw/zinc/68/98/50/856689850.db2.gz VBSBSUSLLWJPJV-UHFFFAOYSA-N 0 0 390.418 3.637 50 30 GHEARN C=CCNc1nnc(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)s1 ZINC000009114754 856807787 /nfs/dbraw/zinc/80/77/87/856807787.db2.gz CVTHNUZCQPMMJC-CQSZACIVSA-N 0 0 392.550 3.708 50 30 GHEARN O=[N+]([O-])c1ccccc1CN=Nc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 ZINC000004178478 862843813 /nfs/dbraw/zinc/84/38/13/862843813.db2.gz MAVVDWAVNSFRRH-RGVLZGJSSA-N 0 0 393.794 3.799 50 30 GHEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)c(Cl)c1)C2=O ZINC000009419423 857192244 /nfs/dbraw/zinc/19/22/44/857192244.db2.gz LPRIUIBCILCMGY-CHHVJCJISA-N 0 0 385.224 3.948 50 30 GHEARN C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)cs1 ZINC000010133908 857410131 /nfs/dbraw/zinc/41/01/31/857410131.db2.gz RCUNWYNJDSJWRL-SECBINFHSA-N 0 0 383.832 3.718 50 30 GHEARN CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002397420 858071540 /nfs/dbraw/zinc/07/15/40/858071540.db2.gz DZRXAOCMVQHUMI-VTGBELTLSA-N 0 0 392.488 3.639 50 30 GHEARN CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1Cl ZINC000012803355 859591471 /nfs/dbraw/zinc/59/14/71/859591471.db2.gz PFSQSTNNRVVDJG-IBGZPJMESA-N 0 0 391.924 3.573 50 30 GHEARN CC(C)Cc1nc(C#N)c(NC[C@@H](c2ccccc2Cl)N2CCOCC2)o1 ZINC000027794167 900347642 /nfs/dbraw/zinc/34/76/42/900347642.db2.gz AYMVGKORAXGVLS-SFHVURJKSA-N 0 0 388.899 3.884 50 30 GHEARN COc1cc2c(c(/C=C/C(=O)c3ccc(C(F)(F)F)[nH]c3=O)c1)O[C@H](C)C2 ZINC000109195748 907770980 /nfs/dbraw/zinc/77/09/80/907770980.db2.gz UAKJPRFVUAIUSX-RXNUUUNCSA-N 0 0 379.334 3.622 50 30 GHEARN Oc1ccc(-c2csc(=NC3CC3)n2N=Cc2ccc(F)cc2F)c(O)c1 ZINC000254392451 916629980 /nfs/dbraw/zinc/62/99/80/916629980.db2.gz ZLDOUPPLCHHQPJ-UHFFFAOYSA-N 0 0 387.411 3.851 50 30 GHEARN COc1cc(C=NOCCOc2ccccc2C(C)=O)cc(Cl)c1OC ZINC000254716764 916913332 /nfs/dbraw/zinc/91/33/32/916913332.db2.gz SVSBADRRNNQJDI-UHFFFAOYSA-N 0 0 377.824 3.989 50 30 GHEARN COc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)ccc1OCCC(C)C ZINC000254797951 917007680 /nfs/dbraw/zinc/00/76/80/917007680.db2.gz QCGCCTCTYIVAOT-UHFFFAOYSA-N 0 0 387.480 3.709 50 30 GHEARN CN(C(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1)C1(C#N)CCCCC1 ZINC000006063120 230843230 /nfs/dbraw/zinc/84/32/30/230843230.db2.gz XVVXGUBVVMWBAN-UHFFFAOYSA-N 0 0 386.467 3.866 50 30 GHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1cc(F)c(F)c(F)c1 ZINC000218451077 231030921 /nfs/dbraw/zinc/03/09/21/231030921.db2.gz DHZWCXAOXWEMPZ-UHFFFAOYSA-N 0 0 387.386 3.944 50 30 GHEARN C=CCn1c(C)cc(C(=O)COc2ccc(Br)cc2CO)c1C ZINC000006654074 203757689 /nfs/dbraw/zinc/75/76/89/203757689.db2.gz PNXRQFUFNQJRCP-UHFFFAOYSA-N 0 0 378.266 3.807 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1cccnc1 ZINC000008471585 203774248 /nfs/dbraw/zinc/77/42/48/203774248.db2.gz MCULMKJAOXJSFM-HNNXBMFYSA-N 0 0 379.489 3.954 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(OC)cc2)c1=O ZINC000002304677 203779486 /nfs/dbraw/zinc/77/94/86/203779486.db2.gz DUMBQKNBUVRSRL-UHFFFAOYSA-N 0 0 397.438 3.537 50 30 GHEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccccc1C(F)(F)F ZINC000001393105 203904799 /nfs/dbraw/zinc/90/47/99/203904799.db2.gz ADFIWHZBXUHYCI-XDHOZWIPSA-N 0 0 389.376 3.505 50 30 GHEARN C[C@H](Cn1cc(Br)cn1)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002791465 203962728 /nfs/dbraw/zinc/96/27/28/203962728.db2.gz KKZIVMQXCKWIDS-SNVBAGLBSA-N 0 0 393.310 3.732 50 30 GHEARN CN(C)/C=C(/C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1 ZINC000004336844 204038819 /nfs/dbraw/zinc/03/88/19/204038819.db2.gz VFUNFWPHNHBBEE-KAMYIIQDSA-N 0 0 388.258 3.755 50 30 GHEARN CCOC(=O)c1nnn2c1nc(N=NCc1ccc(Cl)cc1)c1ccccc12 ZINC000004335066 204039284 /nfs/dbraw/zinc/03/92/84/204039284.db2.gz DWKIQXVAGCCVIJ-SRZZPIQSSA-N 0 0 394.822 3.554 50 30 GHEARN Cn1nc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc2c1=O ZINC000003354010 204000830 /nfs/dbraw/zinc/00/08/30/204000830.db2.gz APGGNOSLAQMVLH-UHFFFAOYSA-N 0 0 381.391 3.691 50 30 GHEARN COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC ZINC000003832344 204019385 /nfs/dbraw/zinc/01/93/85/204019385.db2.gz LNRFTLQUUQAWMM-UHFFFAOYSA-N 0 0 395.415 3.893 50 30 GHEARN Oc1ccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1 ZINC000004119296 204028241 /nfs/dbraw/zinc/02/82/41/204028241.db2.gz RZTXIJVALUREEX-CJLVFECKSA-N 0 0 380.496 3.609 50 30 GHEARN COc1ccccc1[C@H]1C2C(=O)C[C@H](c3ccc(F)cc3)CC2=Nc2ncnn21 ZINC000004814163 204078358 /nfs/dbraw/zinc/07/83/58/204078358.db2.gz UFFWEPNRWQMYFV-SZNDQCEHSA-N 0 0 390.418 3.842 50 30 GHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O ZINC000004915902 204090889 /nfs/dbraw/zinc/09/08/89/204090889.db2.gz UBVJFZNRGDHUFW-KGLIPLIRSA-N 0 0 383.469 3.857 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)cc1OC ZINC000004914296 204091322 /nfs/dbraw/zinc/09/13/22/204091322.db2.gz GQTZWRJYHSXPIE-RDJZCZTQSA-N 0 0 395.430 3.847 50 30 GHEARN COC(=O)c1cnc(N=NC(C)c2ccc(Cl)s2)nc1C(F)(F)F ZINC000004587126 204055923 /nfs/dbraw/zinc/05/59/23/204055923.db2.gz WDPZEOGAMMMZIY-CGOBSMCZSA-N 0 0 378.763 3.833 50 30 GHEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(C)C ZINC000005147187 204114892 /nfs/dbraw/zinc/11/48/92/204114892.db2.gz LSGUUHFEMBPQSG-LJQANCHMSA-N 0 0 382.464 3.732 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1cccs1 ZINC000005214321 204119948 /nfs/dbraw/zinc/11/99/48/204119948.db2.gz YQBJJSPHFYJNRJ-XVEDWSDESA-N 0 0 385.514 3.819 50 30 GHEARN Cc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccccc1F ZINC000004938568 204094839 /nfs/dbraw/zinc/09/48/39/204094839.db2.gz ZIRNGIWLTUPYIS-UHFFFAOYSA-N 0 0 381.436 3.779 50 30 GHEARN CCOC(=O)N1CCC(=NNC(=S)Nc2ccc(Cl)cc2Cl)CC1 ZINC000004985689 204100029 /nfs/dbraw/zinc/10/00/29/204100029.db2.gz VSHBMLMSHFVCHX-UHFFFAOYSA-N 0 0 389.308 3.888 50 30 GHEARN CCOc1ccccc1[C@@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000004993021 204100734 /nfs/dbraw/zinc/10/07/34/204100734.db2.gz VAZFOBHMKJLQKG-IBGZPJMESA-N 0 0 375.424 3.827 50 30 GHEARN CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000004993028 204100841 /nfs/dbraw/zinc/10/08/41/204100841.db2.gz MXNFUPKISJYZEI-IBGZPJMESA-N 0 0 375.424 3.827 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CCCC1=O)N2 ZINC000005860875 204154257 /nfs/dbraw/zinc/15/42/57/204154257.db2.gz MNRPAROZFRIPHU-OAHLLOKOSA-N 0 0 385.464 3.974 50 30 GHEARN C[C@@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005937815 204158804 /nfs/dbraw/zinc/15/88/04/204158804.db2.gz ZBDGHFAKYCQWEK-CQSZACIVSA-N 0 0 375.384 3.810 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 ZINC000006786314 204206371 /nfs/dbraw/zinc/20/63/71/204206371.db2.gz RDLMEXJUFVORMB-KRWDZBQOSA-N 0 0 389.810 3.704 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000006786325 204206393 /nfs/dbraw/zinc/20/63/93/204206393.db2.gz HDUZZVOHEGJDPF-KRWDZBQOSA-N 0 0 389.810 3.704 50 30 GHEARN CC(=O)N1CCC(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C#N)CC1 ZINC000006726491 204195072 /nfs/dbraw/zinc/19/50/72/204195072.db2.gz JEQCPYNJCQKNEJ-UHFFFAOYSA-N 0 0 385.464 3.931 50 30 GHEARN CC(C)c1ccc(-c2nnn(CC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1 ZINC000007061103 204232777 /nfs/dbraw/zinc/23/27/77/204232777.db2.gz YCKIZTWIDMKRSS-UHFFFAOYSA-N 0 0 392.488 3.524 50 30 GHEARN Cc1cc(Br)ccc1NC(=O)CN(C)c1cccc(F)c1C#N ZINC000007902938 204254086 /nfs/dbraw/zinc/25/40/86/204254086.db2.gz QNELKTZEVWZVGR-UHFFFAOYSA-N 0 0 376.229 3.843 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2 ZINC000008995690 204296675 /nfs/dbraw/zinc/29/66/75/204296675.db2.gz JOOMRLYLEWGWID-IBGZPJMESA-N 0 0 389.407 3.547 50 30 GHEARN N#Cc1ccccc1COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc21 ZINC000008513574 204277517 /nfs/dbraw/zinc/27/75/17/204277517.db2.gz DLTHWAAKMNAELZ-UHFFFAOYSA-N 0 0 395.418 3.673 50 30 GHEARN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)cc1OCC ZINC000010515027 204335379 /nfs/dbraw/zinc/33/53/79/204335379.db2.gz ARLXHUUBQVSETN-UHFFFAOYSA-N 0 0 380.853 3.810 50 30 GHEARN CC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N2CCCc3ccccc32)nc1C ZINC000023223992 204799661 /nfs/dbraw/zinc/79/96/61/204799661.db2.gz UNUVJSVNBRFQAT-OAHLLOKOSA-N 0 0 379.485 3.924 50 30 GHEARN CC(C)C(=O)N1CCC(NC(=O)c2ccccc2-c2ccccc2C#N)CC1 ZINC000025289377 204833316 /nfs/dbraw/zinc/83/33/16/204833316.db2.gz APUIEVIZAIPALA-UHFFFAOYSA-N 0 0 375.472 3.602 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@@H](c1ccco1)N1CCOCC1 ZINC000027795063 204862209 /nfs/dbraw/zinc/86/22/09/204862209.db2.gz FOPYZHOAISIJIJ-KRWDZBQOSA-N 0 0 398.850 3.945 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)c1cc2ccccc2o1 ZINC000040082175 205050263 /nfs/dbraw/zinc/05/02/63/205050263.db2.gz FXAGLIQGDHIUAH-CQSZACIVSA-N 0 0 387.443 3.774 50 30 GHEARN CCOc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000054061434 205139589 /nfs/dbraw/zinc/13/95/89/205139589.db2.gz CDDOXDZCALGTNA-UHFFFAOYSA-N 0 0 388.471 3.934 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)c1cnc2ccccc2c1 ZINC000058142036 205164410 /nfs/dbraw/zinc/16/44/10/205164410.db2.gz OAFDTKAJPNNEJH-OAHLLOKOSA-N 0 0 375.428 3.649 50 30 GHEARN COc1ccccc1-c1nc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)no1 ZINC000065149522 205213440 /nfs/dbraw/zinc/21/34/40/205213440.db2.gz UOSFUXOLXHYITL-KRWDZBQOSA-N 0 0 388.427 3.637 50 30 GHEARN N#Cc1cnn(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3Cl)cc2)c1N ZINC000065487473 205236059 /nfs/dbraw/zinc/23/60/59/205236059.db2.gz BTRBITNBATXKRV-DLBZAZTESA-N 0 0 377.835 3.722 50 30 GHEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccccc1 ZINC000002859332 205974774 /nfs/dbraw/zinc/97/47/74/205974774.db2.gz CKDZWVNWJMVNJJ-UHFFFAOYSA-N 0 0 378.501 3.582 50 30 GHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000033039560 206096249 /nfs/dbraw/zinc/09/62/49/206096249.db2.gz QOVJSXOYYITZMU-INIZCTEOSA-N 0 0 386.455 3.609 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1ccccc1F ZINC000227155067 206101010 /nfs/dbraw/zinc/10/10/10/206101010.db2.gz KZEULTOWZAESHF-UHFFFAOYSA-N 0 0 376.796 3.980 50 30 GHEARN N#Cc1ccnc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000067689077 136164806 /nfs/dbraw/zinc/16/48/06/136164806.db2.gz GXJZSICRKUJYLF-UHFFFAOYSA-N 0 0 375.394 3.794 50 30 GHEARN Cc1cc(N2CCN(c3ccccc3O)CC2)n2c3ccccc3nc2c1C#N ZINC000024949850 221620883 /nfs/dbraw/zinc/62/08/83/221620883.db2.gz PHRUNAZSYUTGCH-UHFFFAOYSA-N 0 0 383.455 3.700 50 30 GHEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1nc2ccccc2s1 ZINC000100910096 518340567 /nfs/dbraw/zinc/34/05/67/518340567.db2.gz OAIMHSXPFYTGFT-VZCXRCSSSA-N 0 0 379.466 3.695 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100910196 518341110 /nfs/dbraw/zinc/34/11/10/518341110.db2.gz UNMVVCPIWZRNGN-XDOYNYLZSA-N 0 0 394.839 3.837 50 30 GHEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100910184 518342386 /nfs/dbraw/zinc/34/23/86/518342386.db2.gz HQNJXXUYDDHTDU-FCQUAONHSA-N 0 0 388.448 3.800 50 30 GHEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl ZINC000032564188 518450386 /nfs/dbraw/zinc/45/03/86/518450386.db2.gz CXUOYTVEQLAWIR-YVLHZVERSA-N 0 0 387.686 3.805 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nc2sc3c(c2c(N)n1)CC[C@@H](C)C3 ZINC000012557559 518593643 /nfs/dbraw/zinc/59/36/43/518593643.db2.gz NPUVVHYCKCWISG-GFCCVEGCSA-N 0 0 390.578 3.915 50 30 GHEARN C=CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C1CC1 ZINC000095459340 518738549 /nfs/dbraw/zinc/73/85/49/518738549.db2.gz SXKMPPHOMWWAKA-UHFFFAOYSA-N 0 0 396.940 3.695 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C[C@H](O)COc1ccc(CC#N)cc1 ZINC000025230115 518780961 /nfs/dbraw/zinc/78/09/61/518780961.db2.gz XQRDOGFRHZVEHW-INIZCTEOSA-N 0 0 376.909 3.895 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccccc1OC ZINC000004943665 518796713 /nfs/dbraw/zinc/79/67/13/518796713.db2.gz KTLMXXSVENVIQV-UHFFFAOYSA-N 0 0 393.443 3.647 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(C)c1 ZINC000007720194 518797560 /nfs/dbraw/zinc/79/75/60/518797560.db2.gz SKXNEXOZNRURCX-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101231659 518834330 /nfs/dbraw/zinc/83/43/30/518834330.db2.gz JCKCRJIJTRLFOA-NHFXJNLRSA-N 0 0 393.439 3.620 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/c1nccs1 ZINC000012378240 518846632 /nfs/dbraw/zinc/84/66/32/518846632.db2.gz FQOCROWPZDEFGR-IKRFMFEDSA-N 0 0 386.502 3.598 50 30 GHEARN C=CCNC(=O)Nc1cccc(N2CCCN(Cc3cccc(OC)c3)C2=O)c1 ZINC000037544724 518911673 /nfs/dbraw/zinc/91/16/73/518911673.db2.gz HVBFPNCBBXRXIE-UHFFFAOYSA-N 0 0 394.475 3.835 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@H](c2cccc(C)c2)N(C(=O)Cc2ccccc2)C1 ZINC000034755000 518918722 /nfs/dbraw/zinc/91/87/22/518918722.db2.gz UZYAXOVHUSIHBY-FGZHOGPDSA-N 0 0 376.500 3.820 50 30 GHEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(C)=O)CC2 ZINC000037603891 518926409 /nfs/dbraw/zinc/92/64/09/518926409.db2.gz AGDQYUAKLMENHY-GOTSBHOMSA-N 0 0 392.499 3.640 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@H](c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1 ZINC000034716093 518929473 /nfs/dbraw/zinc/92/94/73/518929473.db2.gz PSGWJIBHZBXVER-PKOBYXMFSA-N 0 0 375.488 3.699 50 30 GHEARN C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1 ZINC000065590004 518954952 /nfs/dbraw/zinc/95/49/52/518954952.db2.gz UUFAFQZLGCEDGO-UHFFFAOYSA-N 0 0 386.498 3.759 50 30 GHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000019535491 518972707 /nfs/dbraw/zinc/97/27/07/518972707.db2.gz WUYOZFWZHDMGKY-HXUWFJFHSA-N 0 0 397.471 3.734 50 30 GHEARN C=CCOc1ccc(CN(C)C(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000008023501 519030456 /nfs/dbraw/zinc/03/04/56/519030456.db2.gz IWHSUNXKVXGISP-RMKNXTFCSA-N 0 0 396.399 3.560 50 30 GHEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)Nc1ccccc1 ZINC000005106752 519155300 /nfs/dbraw/zinc/15/53/00/519155300.db2.gz LRXDGNPIZIUWTP-UHFFFAOYSA-N 0 0 390.468 3.795 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1C ZINC000001123814 519207369 /nfs/dbraw/zinc/20/73/69/519207369.db2.gz AKSDINAMWYOYPB-UHFFFAOYSA-N 0 0 378.501 3.848 50 30 GHEARN C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1 ZINC000004999365 519259430 /nfs/dbraw/zinc/25/94/30/519259430.db2.gz JSINOHKCRGNYQR-GFCCVEGCSA-N 0 0 379.445 3.814 50 30 GHEARN C=CCn1c2nc(-c3cnn(CC)c3C)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020605496 519272054 /nfs/dbraw/zinc/27/20/54/519272054.db2.gz DIYOEIHIGHWEQY-UHFFFAOYSA-N 0 0 395.410 3.851 50 30 GHEARN CC(C)(O)C#Cc1ccc(CN2CCc3nc[nH]c3[C@H]2c2ccsc2)s1 ZINC000067773710 519333183 /nfs/dbraw/zinc/33/31/83/519333183.db2.gz ZPKUAXRXSKMUPZ-LJQANCHMSA-N 0 0 383.542 3.803 50 30 GHEARN CC(=O)NN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1ccccc1 ZINC000013286451 519678900 /nfs/dbraw/zinc/67/89/00/519678900.db2.gz PYMUZOUDRNCVAP-FRKBGCJLSA-N 0 0 396.497 3.712 50 30 GHEARN CCCCCCCCCCn1c(N[C@@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100664503 520027281 /nfs/dbraw/zinc/02/72/81/520027281.db2.gz JMBYYQXNCKLDAP-HNNXBMFYSA-N 0 0 377.533 3.774 50 30 GHEARN CCCCCCCCn1c(N=NC(C)CCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000102295850 520049255 /nfs/dbraw/zinc/04/92/55/520049255.db2.gz VOQFFCHDKSOGSV-HZHRSRAPSA-N 0 0 390.532 3.762 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000098050612 520059878 /nfs/dbraw/zinc/05/98/78/520059878.db2.gz RUMATRQPSODKKH-IBGZPJMESA-N 0 0 390.480 3.845 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000002796103 520207423 /nfs/dbraw/zinc/20/74/23/520207423.db2.gz SXCONBZSNHAQKA-FQEVSTJZSA-N 0 0 385.460 3.712 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000102802521 520557917 /nfs/dbraw/zinc/55/79/17/520557917.db2.gz APLZPTRDNVCPEU-SELCWUDQSA-N 0 0 380.400 3.817 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@H]1c1cccc(OC)c1 ZINC000001080030 521089904 /nfs/dbraw/zinc/08/99/04/521089904.db2.gz ODOVRRLXVHBQDS-UGKGYDQZSA-N 0 0 390.439 3.799 50 30 GHEARN N#CC(=NNc1cccc([N+](=O)[O-])c1)c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000004175445 534542164 /nfs/dbraw/zinc/54/21/64/534542164.db2.gz RKGKATVOVHTSIC-HYARGMPZSA-N 0 0 393.384 3.787 50 30 GHEARN COCCn1c(SC[C@H](C#N)CCC#N)nnc1-c1ccc(Cl)cc1 ZINC000007203074 522071982 /nfs/dbraw/zinc/07/19/82/522071982.db2.gz PTHUUAGVOHSBKA-ZDUSSCGKSA-N 0 0 375.885 3.781 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c1 ZINC000058140494 522190135 /nfs/dbraw/zinc/19/01/35/522190135.db2.gz ZSHIBVLLTJCQCE-IAGOWNOFSA-N 0 0 392.455 3.514 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000100101703 522884849 /nfs/dbraw/zinc/88/48/49/522884849.db2.gz GBTNKDATEZWSON-JLTOFOAXSA-N 0 0 395.480 3.988 50 30 GHEARN COc1cc([C@@H](C#N)NC(=O)Cc2ccc3ccccc3c2)cc(OC)c1OC ZINC000058218608 522901984 /nfs/dbraw/zinc/90/19/84/522901984.db2.gz HBTQHAIPROJORC-LJQANCHMSA-N 0 0 390.439 3.789 50 30 GHEARN COc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1OC ZINC000007325150 523398988 /nfs/dbraw/zinc/39/89/88/523398988.db2.gz FLRAOFFOMWRAAG-XYOKQWHBSA-N 0 0 381.428 3.735 50 30 GHEARN COc1ccc(/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(OC)c1 ZINC000100289731 523464229 /nfs/dbraw/zinc/46/42/29/523464229.db2.gz WKBURJROCQQBGK-WYMPLXKRSA-N 0 0 386.411 3.729 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1cccc(F)c1 ZINC000012585412 523707451 /nfs/dbraw/zinc/70/74/51/523707451.db2.gz RCBOCJCXFBQIMZ-XAIYEJPOSA-N 0 0 375.400 3.555 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000100455264 523790893 /nfs/dbraw/zinc/79/08/93/523790893.db2.gz ZRVAEFGZESTGQL-YDJIHCHBSA-N 0 0 379.456 3.878 50 30 GHEARN COc1ccccc1-c1nnc(SCC(=O)NC2(C#N)CCCCCC2)o1 ZINC000012768763 524289717 /nfs/dbraw/zinc/28/97/17/524289717.db2.gz JGMOQGCPJDSUBC-UHFFFAOYSA-N 0 0 386.477 3.570 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccccc2)cc1 ZINC000001216319 525515383 /nfs/dbraw/zinc/51/53/83/525515383.db2.gz FQXFGPMPRRDVRN-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN C[C@@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccc(Br)cc1 ZINC000004978617 525942793 /nfs/dbraw/zinc/94/27/93/525942793.db2.gz IMEYZJZMKFFCGG-SNVBAGLBSA-N 0 0 397.656 3.734 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000005446213 526024702 /nfs/dbraw/zinc/02/47/02/526024702.db2.gz CPXPZUBMBCXFDN-UYAOXDASSA-N 0 0 395.430 3.891 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1F ZINC000005932035 526026904 /nfs/dbraw/zinc/02/69/04/526026904.db2.gz RQPKMIGITFUHAM-IBGZPJMESA-N 0 0 392.386 3.901 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000020092762 526218004 /nfs/dbraw/zinc/21/80/04/526218004.db2.gz FRPQBLDATCDOQB-AWEZNQCLSA-N 0 0 391.294 3.785 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(O)cc1 ZINC000017971788 526269563 /nfs/dbraw/zinc/26/95/63/526269563.db2.gz DKNWWWNWSKUQKZ-FQEVSTJZSA-N 0 0 386.407 3.566 50 30 GHEARN N#CCCn1cc(C(=O)CSc2nnnn2C2CCCC2)c2ccccc21 ZINC000009339164 526468226 /nfs/dbraw/zinc/46/82/26/526468226.db2.gz CUUOXJWZNPZRAV-UHFFFAOYSA-N 0 0 380.477 3.632 50 30 GHEARN Cc1nc(-c2ccc(-n3ccnc3-c3ccc(C#CC(C)(C)O)s3)cc2)n[nH]1 ZINC000071419518 526477602 /nfs/dbraw/zinc/47/76/02/526477602.db2.gz HEYKUMLQZPELBI-UHFFFAOYSA-N 0 0 389.484 3.817 50 30 GHEARN N#C[C@@H](NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000068359854 526495260 /nfs/dbraw/zinc/49/52/60/526495260.db2.gz MBLGMBWJUJBKAZ-QGZVFWFLSA-N 0 0 390.270 3.884 50 30 GHEARN NN=CC(=NNc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1 ZINC000100427699 526816598 /nfs/dbraw/zinc/81/65/98/526816598.db2.gz BKWBVYNMMINVDM-ZLKNSNGMSA-N 0 0 379.645 3.698 50 30 GHEARN Oc1csc(NN=Cc2c(OCc3ccccc3)ccc3ccccc32)n1 ZINC000004670370 527016955 /nfs/dbraw/zinc/01/69/55/527016955.db2.gz LCBODEHHZKQUMC-WSDLNYQXSA-N 0 0 375.453 3.972 50 30 GHEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000032856172 527120828 /nfs/dbraw/zinc/12/08/28/527120828.db2.gz DCAPHLIRVXGPJN-QFIPXVFZSA-N 0 0 388.446 3.705 50 30 GHEARN O=S(=O)(N=C(Nc1nnc(C2CC2)s1)c1ccccc1)c1ccccc1 ZINC000017016675 527157517 /nfs/dbraw/zinc/15/75/17/527157517.db2.gz FMIDHHHLIOHDMC-UHFFFAOYSA-N 0 0 384.486 3.663 50 30 GHEARN O=S(=O)(N/N=C(/c1ccccc1)c1ccccn1)c1ccc2ccccc2c1 ZINC000017079111 527201340 /nfs/dbraw/zinc/20/13/40/527201340.db2.gz BZNIYVZMKCDAQO-GYHWCHFESA-N 0 0 387.464 3.966 50 30 GHEARN O=S(=O)(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1 ZINC000005774726 527203854 /nfs/dbraw/zinc/20/38/54/527203854.db2.gz ABDQDOTZMBVWRI-HYARGMPZSA-N 0 0 384.432 3.717 50 30 GHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O ZINC000072453564 527273388 /nfs/dbraw/zinc/27/33/88/527273388.db2.gz QCAHEHLFISKBQD-AWEZNQCLSA-N 0 0 396.878 3.627 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1ccc(F)cc1 ZINC000032972483 527629477 /nfs/dbraw/zinc/62/94/77/527629477.db2.gz OKWRJMADRWSDLZ-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN CCOc1cccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)c1 ZINC000009484282 528690821 /nfs/dbraw/zinc/69/08/21/528690821.db2.gz UTDGHXBPGAOJIU-VLIAUNLRSA-N 0 0 376.416 3.686 50 30 GHEARN Cc1ccc(C)c(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)c1 ZINC000046130117 570211354 /nfs/dbraw/zinc/21/13/54/570211354.db2.gz LZLATTJQSZIGRG-FQEVSTJZSA-N 0 0 394.519 3.746 50 30 GHEARN C=CCc1cccc2cc(C(=O)Nc3ccc(C(=O)OCC)cc3)c(=O)oc21 ZINC000008766934 570224134 /nfs/dbraw/zinc/22/41/34/570224134.db2.gz TVWGJIYYFKQPAS-UHFFFAOYSA-N 0 0 377.396 3.951 50 30 GHEARN N#Cc1c(COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cn2ccccc12 ZINC000048309794 570232730 /nfs/dbraw/zinc/23/27/30/570232730.db2.gz AXBFUEXPIYVNHW-UHFFFAOYSA-N 0 0 382.803 3.983 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000001010105 570235278 /nfs/dbraw/zinc/23/52/78/570235278.db2.gz XKTPRPYCGZPPHS-KXBFYZLASA-N 0 0 393.414 3.684 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032633 570236071 /nfs/dbraw/zinc/23/60/71/570236071.db2.gz YWNJWLOIDQSZBB-IBGZPJMESA-N 0 0 391.471 3.854 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(SC)cc1 ZINC000002502009 570253424 /nfs/dbraw/zinc/25/34/24/570253424.db2.gz XDMPPEDXVDEHDG-KRWDZBQOSA-N 0 0 388.514 3.788 50 30 GHEARN N#Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012872713 570274211 /nfs/dbraw/zinc/27/42/11/570274211.db2.gz YRJXKQCAFDMEKC-ZTLYHTANSA-N 0 0 377.488 3.704 50 30 GHEARN CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002264989 570280776 /nfs/dbraw/zinc/28/07/76/570280776.db2.gz KXWOVMUTOHVVMT-QGZVFWFLSA-N 0 0 396.491 3.587 50 30 GHEARN Cc1ccccc1C(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000002519938 570289616 /nfs/dbraw/zinc/28/96/16/570289616.db2.gz NUKDUCQQHRJSCY-PXLXIMEGSA-N 0 0 394.452 3.527 50 30 GHEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936129 570310893 /nfs/dbraw/zinc/31/08/93/570310893.db2.gz GPBCETUJPBBRPG-RHSMWYFYSA-N 0 0 397.500 3.945 50 30 GHEARN C=C(Cl)COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000016210034 570319864 /nfs/dbraw/zinc/31/98/64/570319864.db2.gz APGXBVRKFNTHNJ-CQSZACIVSA-N 0 0 391.876 3.736 50 30 GHEARN C=CCNC(=O)Nc1ccc(N2CCCN(Cc3ccccc3C#N)C2=O)cc1 ZINC000034737068 570328587 /nfs/dbraw/zinc/32/85/87/570328587.db2.gz QYCOLSIGOXMIHW-UHFFFAOYSA-N 0 0 389.459 3.698 50 30 GHEARN CC1=C(C(=O)OCCC#N)[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1 ZINC000004189352 570362311 /nfs/dbraw/zinc/36/23/11/570362311.db2.gz ZICPYIGNFGQQGJ-LJQANCHMSA-N 0 0 377.400 3.564 50 30 GHEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCC(C)CC4)CC3)c2c1 ZINC000035457567 570362946 /nfs/dbraw/zinc/36/29/46/570362946.db2.gz BJGUYZVGGPNEGT-UHFFFAOYSA-N 0 0 376.504 3.890 50 30 GHEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000103128809 570386165 /nfs/dbraw/zinc/38/61/65/570386165.db2.gz PRNNTINGHVBPPU-LIRRHRJNSA-N 0 0 391.496 3.811 50 30 GHEARN C=CCN1c2ccccc2[C@]2(c3[nH]c4ccccc4c3CCN2C(=O)C(C)C)C1=O ZINC000009935684 570456737 /nfs/dbraw/zinc/45/67/37/570456737.db2.gz PDRISPSMMSLRJD-VWLOTQADSA-N 0 0 399.494 3.985 50 30 biogenic GHEARN C=CCN1c2ccc(Cl)cc2[C@@](O)(CC(=O)c2ccc(OCC)cc2)C1=O ZINC000006659955 570523739 /nfs/dbraw/zinc/52/37/39/570523739.db2.gz KWRRDWGPPIGECR-NRFANRHFSA-N 0 0 385.847 3.732 50 30 GHEARN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000034009947 570530207 /nfs/dbraw/zinc/53/02/07/570530207.db2.gz UCLVTARKINLGLA-GSLJADNHSA-N 0 0 388.504 3.992 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005800779 570536957 /nfs/dbraw/zinc/53/69/57/570536957.db2.gz PKWBHVGKEAFMGP-LJQANCHMSA-N 0 0 385.423 3.876 50 30 GHEARN N#Cc1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCCC3)CCC2 ZINC000000869799 570663847 /nfs/dbraw/zinc/66/38/47/570663847.db2.gz IOQBHNHQZXYJEN-UHFFFAOYSA-N 0 0 394.422 3.841 50 30 GHEARN CCc1c(C)sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)c1C#N ZINC000000869847 570663937 /nfs/dbraw/zinc/66/39/37/570663937.db2.gz WPCHHEOOODQWDB-UHFFFAOYSA-N 0 0 382.411 3.833 50 30 GHEARN O=c1c(C=[NH+]C[C@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000001192481 570792532 /nfs/dbraw/zinc/79/25/32/570792532.db2.gz ZJRJXMQHGGLBOM-PRMNVEQPSA-N 0 0 396.394 3.804 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000004686713 570831224 /nfs/dbraw/zinc/83/12/24/570831224.db2.gz UKEJYXUILDSITG-QGZVFWFLSA-N 0 0 376.338 3.540 50 30 GHEARN Cc1nnc(Sc2nc3sc4c(c3c(N)n2)CC[C@H](C)C4)c(C#N)c1C ZINC000012528027 570832683 /nfs/dbraw/zinc/83/26/83/570832683.db2.gz RKYBDVLNEJCJON-QMMMGPOBSA-N 0 0 382.518 3.828 50 30 GHEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)cc2)cc1 ZINC000004516899 570832667 /nfs/dbraw/zinc/83/26/67/570832667.db2.gz HITDHIYLDHMOLS-UHFFFAOYSA-N 0 0 376.416 3.733 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000004688351 570834324 /nfs/dbraw/zinc/83/43/24/570834324.db2.gz VTSHGLXZTNLIFS-LFIBNONCSA-N 0 0 383.425 3.554 50 30 GHEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000019137941 570852277 /nfs/dbraw/zinc/85/22/77/570852277.db2.gz UTECWNFDJBXYDZ-FQEVSTJZSA-N 0 0 395.455 3.944 50 30 GHEARN CCOc1ccccc1/C=C1/Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000103022363 570874012 /nfs/dbraw/zinc/87/40/12/570874012.db2.gz VZKJMTSKFOBCHB-DEDYPNTBSA-N 0 0 395.411 3.533 50 30 GHEARN CC(=N\NC(=S)Nc1ccccc1)/C(C)=N/NC(=S)Nc1ccccc1 ZINC000138460374 570875569 /nfs/dbraw/zinc/87/55/69/570875569.db2.gz VRIQZJRYBTXJRE-JFMUQQRKSA-N 0 0 384.534 3.711 50 30 GHEARN N#C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc2c(s1)CCCCC2 ZINC000103505198 570885742 /nfs/dbraw/zinc/88/57/42/570885742.db2.gz VRTXZYMXRAYVJQ-HNNXBMFYSA-N 0 0 396.468 3.749 50 30 GHEARN Cc1ccc(NC(=O)CN2CCCN(c3ccccc3C#N)CC2)c(Cl)c1 ZINC000052800950 570908458 /nfs/dbraw/zinc/90/84/58/570908458.db2.gz KFFMRWNZTHSQSH-UHFFFAOYSA-N 0 0 382.895 3.671 50 30 GHEARN N#Cc1cnn(-c2ccc(NC(=O)c3ccc4[nH]c5c(c4c3)CCCC5)cc2)c1N ZINC000032932447 570945618 /nfs/dbraw/zinc/94/56/18/570945618.db2.gz JFQFNSJJLYVPGJ-UHFFFAOYSA-N 0 0 396.454 3.939 50 30 GHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3ccccc3Br)cc21 ZINC000012160504 570960680 /nfs/dbraw/zinc/96/06/80/570960680.db2.gz VOCVAMZSPZHOHO-UHFFFAOYSA-N 0 0 387.233 3.613 50 30 GHEARN C#CCN(C[C@@H]1CCCO1)C(=O)NCc1ccc(N(C)c2ccccc2)c(F)c1 ZINC000072268229 570970973 /nfs/dbraw/zinc/97/09/73/570970973.db2.gz TYVOIQZIFCVDDX-FQEVSTJZSA-N 0 0 395.478 3.917 50 30 GHEARN C#CCOc1ccccc1CN(C)C(=O)Nc1nnc(-c2ccsc2)s1 ZINC000072270424 570970988 /nfs/dbraw/zinc/97/09/88/570970988.db2.gz NCVMIZMTMIFXHG-UHFFFAOYSA-N 0 0 384.486 3.943 50 30 GHEARN C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N(C)CC(C)C)nc2c1=O ZINC000072456557 570971961 /nfs/dbraw/zinc/97/19/61/570971961.db2.gz ONKFOFARUPQCLI-UHFFFAOYSA-N 0 0 398.894 3.730 50 30 GHEARN C=C(Br)CNC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C ZINC000058380594 570984267 /nfs/dbraw/zinc/98/42/67/570984267.db2.gz GMNWWRVTABCNQW-UHFFFAOYSA-N 0 0 385.265 3.582 50 30 GHEARN CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 ZINC000012742826 570986893 /nfs/dbraw/zinc/98/68/93/570986893.db2.gz GTPYAPLDQSUZRK-UHFFFAOYSA-N 0 0 396.493 3.907 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccccc1 ZINC000046131748 570988016 /nfs/dbraw/zinc/98/80/16/570988016.db2.gz TZKHBESVRCOVNE-OAHLLOKOSA-N 0 0 375.831 3.856 50 30 GHEARN COc1cc(C#N)cc(I)c1OCc1ccccc1F ZINC000004813561 570997929 /nfs/dbraw/zinc/99/79/29/570997929.db2.gz NAIIVXKMAZJQFN-UHFFFAOYSA-N 0 0 383.160 3.890 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000019202046 571001145 /nfs/dbraw/zinc/00/11/45/571001145.db2.gz OEFZXCXADXDMLT-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(N(C)C)C2=O)ccc1O ZINC000252613983 571016734 /nfs/dbraw/zinc/01/67/34/571016734.db2.gz JGHAPDCZLXXTNY-JEFZPDFESA-N 0 0 383.473 3.872 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(F)cc2)cc1 ZINC000046132145 571023450 /nfs/dbraw/zinc/02/34/50/571023450.db2.gz JUZQTIWICNPDLW-IBGZPJMESA-N 0 0 385.439 3.601 50 30 GHEARN C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C)o2)cc1OC ZINC000007734671 571026762 /nfs/dbraw/zinc/02/67/62/571026762.db2.gz CZIOHJJIRRXBFX-SFHVURJKSA-N 0 0 385.460 3.983 50 30 GHEARN C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O ZINC000004917201 571043122 /nfs/dbraw/zinc/04/31/22/571043122.db2.gz JVQCDEWUURPVHJ-QGOAFFKASA-N 0 0 394.452 3.926 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)cc1C ZINC000006909808 571045825 /nfs/dbraw/zinc/04/58/25/571045825.db2.gz GLOCEXINWWZXKF-UHFFFAOYSA-N 0 0 381.299 3.574 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCC=C)cc1 ZINC000002503514 861224781 /nfs/dbraw/zinc/22/47/81/861224781.db2.gz HCJIHNHRTVQHTI-LJQANCHMSA-N 0 0 398.484 3.631 50 30 GHEARN C#CCOc1cc(C(=O)Nc2ccccc2OC[C@@H]2CCCO2)ccc1OC ZINC000820375110 861961900 /nfs/dbraw/zinc/96/19/00/861961900.db2.gz GPSYRIWOCHSOFZ-KRWDZBQOSA-N 0 0 381.428 3.517 50 30 GHEARN N#Cc1ccccc1OCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000003298581 862318345 /nfs/dbraw/zinc/31/83/45/862318345.db2.gz KIMRNAPUQLRVRW-UHFFFAOYSA-N 0 0 380.385 3.607 50 30 GHEARN COc1cc(C(=O)Nc2ccc(C#N)cc2)cc(NC(=O)c2ccco2)c1OC ZINC000003296622 862318411 /nfs/dbraw/zinc/31/84/11/862318411.db2.gz JLTPLAQPKDZWBA-UHFFFAOYSA-N 0 0 391.383 3.673 50 30 GHEARN C=CCN1c2ccccc2C(=NN=Cc2c(C)nn(-c3ccccc3)c2C)C1=O ZINC000254850577 853933374 /nfs/dbraw/zinc/93/33/74/853933374.db2.gz DLPVXCZQRDOJGX-UHFFFAOYSA-N 0 0 383.455 3.845 50 30 GHEARN N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002284902 854829191 /nfs/dbraw/zinc/82/91/91/854829191.db2.gz DZFFFHLYULTEES-QGZVFWFLSA-N 0 0 377.492 3.676 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)OC)nc2scc(-c3ccccc3)c2c1=O ZINC000008401725 856195892 /nfs/dbraw/zinc/19/58/92/856195892.db2.gz RFBAHCQYSVVSNU-GFCCVEGCSA-N 0 0 386.498 3.965 50 30 GHEARN COc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(OC)c1OC ZINC000040049493 856640227 /nfs/dbraw/zinc/64/02/27/856640227.db2.gz YORMIBXOWFIXIJ-UHFFFAOYSA-N 0 0 388.423 3.760 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3ccccc3F)C12 ZINC000009012359 856702543 /nfs/dbraw/zinc/70/25/43/856702543.db2.gz FVKPJXSONXCYPI-ODXCJYRJSA-N 0 0 376.391 3.539 50 30 GHEARN COc1ccc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)cc1 ZINC000004279837 862928963 /nfs/dbraw/zinc/92/89/63/862928963.db2.gz LBISDBYGCLSVGT-HXUWFJFHSA-N 0 0 388.427 3.681 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccccc2C)c1=O ZINC000002400959 858258499 /nfs/dbraw/zinc/25/84/99/858258499.db2.gz MMJADSWFDBAMBE-DHRITJCHSA-N 0 0 394.438 3.671 50 30 GHEARN O=C(COc1ccccc1)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2 ZINC000002400889 858258813 /nfs/dbraw/zinc/25/88/13/858258813.db2.gz YLIBQVXRBYBFLN-HNNXBMFYSA-N 0 0 397.822 3.530 50 30 GHEARN CCN1CCN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC1 ZINC000002418084 858510661 /nfs/dbraw/zinc/51/06/61/858510661.db2.gz UEGPWSMKVTXMKK-UHFFFAOYSA-N 0 0 381.263 3.574 50 30 GHEARN Cc1ccc(/C(CN2Cc3ccccc3C[C@H]2C(=O)NC(C)(C)C)=N\O)cc1 ZINC000012338600 859208706 /nfs/dbraw/zinc/20/87/06/859208706.db2.gz NOZXGYGSNGFYJO-QFBZFQIZSA-N 0 0 379.504 3.515 50 30 GHEARN Cc1sc(-c2ccco2)nc1C(=O)NCc1cnc(N2CCOCC2)s1 ZINC000328591287 860176816 /nfs/dbraw/zinc/17/68/16/860176816.db2.gz NACMRENYOPCQPL-UHFFFAOYSA-N 0 0 390.490 3.509 50 30 GHEARN N#Cc1c(N)nc(SCC(=O)Nc2ccccc2)c(C#N)c1-c1ccccc1 ZINC000020530158 860597870 /nfs/dbraw/zinc/59/78/70/860597870.db2.gz YBJQSXTUSOKFTH-UHFFFAOYSA-N 0 0 385.452 3.805 50 30 GHEARN N#Cc1cccc(NC(=O)N[C@@H](c2nc[nH]n2)c2cccc(C(F)(F)F)c2)c1 ZINC000096012666 914016830 /nfs/dbraw/zinc/01/68/30/914016830.db2.gz HIFJHVIFRVTKDB-OAHLLOKOSA-N 0 0 386.337 3.606 50 30 GHEARN O=C(C/N=C1\N=C2SC=CN2C(=O)\C1=C/c1ccccc1)Nc1ccccc1 ZINC000102889866 896537478 /nfs/dbraw/zinc/53/74/78/896537478.db2.gz QZZJCNXFKKECNJ-WLYMUMEZSA-N 0 0 388.452 3.523 50 30 GHEARN Cn1ccnc1SCC(=O)Nc1c(C#N)c2c(c3c1CCCC3)CCCC2 ZINC000012428199 898929806 /nfs/dbraw/zinc/92/98/06/898929806.db2.gz RCZRTQHWRKKJBJ-UHFFFAOYSA-N 0 0 380.517 3.780 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2CCC(C)CC2)cs1 ZINC000012972250 899047144 /nfs/dbraw/zinc/04/71/44/899047144.db2.gz LAFSAWMNSBNZKS-OAHLLOKOSA-N 0 0 384.505 3.653 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1OC ZINC000096925965 915200689 /nfs/dbraw/zinc/20/06/89/915200689.db2.gz NYJSUCRLCOMXSB-BUVUWQSRSA-N 0 0 392.499 3.789 50 30 GHEARN CCN(Cc1ccccc1)c1ccc(C=NN2C(=O)N[C@](C)(CC)C2=O)cc1 ZINC000254399610 916659168 /nfs/dbraw/zinc/65/91/68/916659168.db2.gz BPBPUBZLDSFCJQ-JOCHJYFZSA-N 0 0 378.476 3.768 50 30 GHEARN O=C1c2ccccc2C(=O)N1N=Cc1ccc(OC(F)F)cc1OC(F)F ZINC000254753510 916975953 /nfs/dbraw/zinc/97/59/53/916975953.db2.gz LZEUKWJUKMBPLF-UHFFFAOYSA-N 0 0 382.269 3.520 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O ZINC000004727544 203754786 /nfs/dbraw/zinc/75/47/86/203754786.db2.gz TUXYQTNYVMZZQA-QFIPXVFZSA-N 0 0 396.874 3.542 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 ZINC000001004068 203778857 /nfs/dbraw/zinc/77/88/57/203778857.db2.gz MPGNXXICZUZCLO-UHFFFAOYSA-N 0 0 390.892 3.955 50 30 GHEARN O[C@@](C#CCN1CCOCC1)(c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000020232764 203782108 /nfs/dbraw/zinc/78/21/08/203782108.db2.gz TWKJWGPTQKBEGM-FQEVSTJZSA-N 0 0 376.283 3.565 50 30 GHEARN CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004992076 203826098 /nfs/dbraw/zinc/82/60/98/203826098.db2.gz VZDXSDBCXCYQDK-PTNGSMBKSA-N 0 0 377.352 3.982 50 30 biogenic GHEARN COc1cc(/C=C2\Oc3c(ccc(OCC(C)=O)c3C)C2=O)cc(OC)c1OC ZINC000012876947 203828745 /nfs/dbraw/zinc/82/87/45/203828745.db2.gz SAUGYWKQUYESGP-IUXPMGMMSA-N 0 0 398.411 3.605 50 30 biogenic GHEARN COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)cc1OC ZINC000012872615 203828806 /nfs/dbraw/zinc/82/88/06/203828806.db2.gz JRMUJUADDKGCRD-WQRHYEAKSA-N 0 0 383.400 3.689 50 30 biogenic GHEARN COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC ZINC000000794752 203852642 /nfs/dbraw/zinc/85/26/42/203852642.db2.gz VZRIPUUFFWSBSB-UHFFFAOYSA-N 0 0 397.406 3.936 50 30 GHEARN C=CCOc1ccc(/C=N/n2cnc3c4cc(Cl)ccc4[nH]c3c2=O)cc1 ZINC000002315065 203938227 /nfs/dbraw/zinc/93/82/27/203938227.db2.gz SJSATWVCRAQEHI-FOKLQQMPSA-N 0 0 378.819 3.978 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000004371664 204042275 /nfs/dbraw/zinc/04/22/75/204042275.db2.gz WRDWBLKKXORXOX-CSZJIZTBSA-N 0 0 393.553 3.725 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2F)C1=O ZINC000004699824 204065913 /nfs/dbraw/zinc/06/59/13/204065913.db2.gz DOLUKRVJOYMXPW-HDKKRFQTSA-N 0 0 388.395 3.785 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(C)s1 ZINC000004725962 204069355 /nfs/dbraw/zinc/06/93/55/204069355.db2.gz NFVIFHQKHQBINW-INIZCTEOSA-N 0 0 396.306 3.960 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)c1 ZINC000004916370 204090599 /nfs/dbraw/zinc/09/05/99/204090599.db2.gz NUUVYWIQEFFOFO-QAPCUYQASA-N 0 0 377.440 3.708 50 30 GHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435965 204046132 /nfs/dbraw/zinc/04/61/32/204046132.db2.gz ACFMAPKNFKWXQC-BFUOFWGJSA-N 0 0 378.457 3.764 50 30 GHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000004520721 204049335 /nfs/dbraw/zinc/04/93/35/204049335.db2.gz IAAJBLWBKUZNRT-JSGCOSHPSA-N 0 0 383.469 3.770 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1ccco1 ZINC000005214317 204118802 /nfs/dbraw/zinc/11/88/02/204118802.db2.gz PEMNQLQHGZKTGZ-FOWJPOPOSA-N 0 0 383.473 3.741 50 30 GHEARN N#Cc1cn2c(nc3ccccc32)nc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000005296673 204124297 /nfs/dbraw/zinc/12/42/97/204124297.db2.gz QXVAKCXXDCDDDL-UHFFFAOYSA-N 0 0 392.762 3.568 50 30 GHEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987444 204099619 /nfs/dbraw/zinc/09/96/19/204099619.db2.gz CUKBETUWDQDPJQ-IRXDYDNUSA-N 0 0 375.424 3.728 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c3nc(-c4ccco4)nn3cnc1O2 ZINC000005352014 204127789 /nfs/dbraw/zinc/12/77/89/204127789.db2.gz FAJUQGLAMLDVCZ-QGZVFWFLSA-N 0 0 384.395 3.916 50 30 GHEARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C#N ZINC000005752856 204150413 /nfs/dbraw/zinc/15/04/13/204150413.db2.gz QJZUAEKUUQYEPI-VIFPVBQESA-N 0 0 399.255 3.876 50 30 GHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccc(Cl)c1Cl ZINC000005890336 204155874 /nfs/dbraw/zinc/15/58/74/204155874.db2.gz SYQOVXMBXZZQJY-UHFFFAOYSA-N 0 0 394.170 3.569 50 30 GHEARN CS(=O)(=O)Oc1ccc([C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000005527631 204137153 /nfs/dbraw/zinc/13/71/53/204137153.db2.gz WHDFOXDIHMWJOD-GFCCVEGCSA-N 0 0 390.770 3.748 50 30 GHEARN COc1ccc(NC2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1 ZINC000005524510 204137620 /nfs/dbraw/zinc/13/76/20/204137620.db2.gz KSDSZUJIWHDRDL-UHFFFAOYSA-N 0 0 398.418 3.828 50 30 GHEARN COP(=O)(OC)[C@@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000005669874 204145658 /nfs/dbraw/zinc/14/56/58/204145658.db2.gz WSJOSNBNRRNBEA-SECBINFHSA-N 0 0 397.600 3.574 50 30 GHEARN CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005668958 204146534 /nfs/dbraw/zinc/14/65/34/204146534.db2.gz NLQYVQIKDKJUNR-GOSISDBHSA-N 0 0 384.819 3.787 50 30 GHEARN CC(C)[C@@H](NC(=O)COc1ccccc1C#N)c1ccc2c(c1)OCCCO2 ZINC000006790009 204206190 /nfs/dbraw/zinc/20/61/90/204206190.db2.gz HSWVSSCTYRQDMI-JOCHJYFZSA-N 0 0 380.444 3.612 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sccc2C#N)n1 ZINC000007988255 204258245 /nfs/dbraw/zinc/25/82/45/204258245.db2.gz SJUHGOHJMNOHSD-UHFFFAOYSA-N 0 0 382.392 3.944 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(C2CC2)nc2ccccc21 ZINC000008540390 204279744 /nfs/dbraw/zinc/27/97/44/204279744.db2.gz PTKGPTAWPWCTKJ-UHFFFAOYSA-N 0 0 377.425 3.841 50 30 GHEARN Cc1ccc2nc(C3C(O)=CN(c4ccc(N5CCCCC5)cc4)C3=N)[nH]c2c1 ZINC000008844115 204291935 /nfs/dbraw/zinc/29/19/35/204291935.db2.gz OEBNLWLVYZMCTF-UHFFFAOYSA-N 0 0 387.487 3.578 50 30 GHEARN Cc1c(C#N)c2ccccc2n1CC(=O)N[C@@H](C)c1ccc2c(c1)OCCCO2 ZINC000009028110 204297158 /nfs/dbraw/zinc/29/71/58/204297158.db2.gz BXMOGYWJLPLUNS-HNNXBMFYSA-N 0 0 389.455 3.860 50 30 GHEARN C=CCNC(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1 ZINC000003456154 204301943 /nfs/dbraw/zinc/30/19/43/204301943.db2.gz KPOROHJEKFWTES-UHFFFAOYSA-N 0 0 378.350 3.908 50 30 GHEARN COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCc2ccc(C#N)cc2)cc1OC ZINC000011171067 204342960 /nfs/dbraw/zinc/34/29/60/204342960.db2.gz FKRYXBUUJUCIBO-UHFFFAOYSA-N 0 0 396.443 3.917 50 30 GHEARN CCc1ccc(NC(=S)NC(=N)Nc2nc(C)c3cc(CC)ccc3n2)cc1 ZINC000013496980 204493127 /nfs/dbraw/zinc/49/31/27/204493127.db2.gz FZLILTCYZYRWRM-UHFFFAOYSA-N 0 0 392.532 3.996 50 30 GHEARN CC(=O)Nc1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000015968008 204586378 /nfs/dbraw/zinc/58/63/78/204586378.db2.gz NIWUAQVURTZBQV-UHFFFAOYSA-N 0 0 393.468 3.893 50 30 GHEARN N#Cc1ccccc1OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ZINC000032852827 204923597 /nfs/dbraw/zinc/92/35/97/204923597.db2.gz PLFNIRLFLXEMNK-MRXNPFEDSA-N 0 0 377.425 3.969 50 30 GHEARN N#Cc1cccc(S(=O)(=O)NCc2ccc(COCc3ccccc3)cc2)c1 ZINC000032441747 204911300 /nfs/dbraw/zinc/91/13/00/204911300.db2.gz DCYJBRYBJXASFL-UHFFFAOYSA-N 0 0 392.480 3.754 50 30 GHEARN N#Cc1cnn2c1[nH]c(CSc1nn(-c3ccccc3)c(=S)s1)cc2=O ZINC000040114220 205054279 /nfs/dbraw/zinc/05/42/79/205054279.db2.gz YPIDURCXWGFFFM-UHFFFAOYSA-N 0 0 398.498 3.576 50 30 GHEARN Cc1c([C@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccccc1OCCO ZINC000067472773 205248873 /nfs/dbraw/zinc/24/88/73/205248873.db2.gz GZGYWJYPVXOJTD-HNNXBMFYSA-N 0 0 381.476 3.555 50 30 GHEARN Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccccc1OCC(=O)N(C)C ZINC000067741069 205258018 /nfs/dbraw/zinc/25/80/18/205258018.db2.gz GIVRYFCPAJOZJZ-UHFFFAOYSA-N 0 0 386.455 3.645 50 30 GHEARN COc1ccc(-c2c(C#N)c(N)nc3c2CN(c2ccccc2F)CC3)cc1O ZINC000071523832 205286336 /nfs/dbraw/zinc/28/63/36/205286336.db2.gz RMSSNIUKYXTCSB-UHFFFAOYSA-N 0 0 390.418 3.618 50 30 GHEARN COc1ccc(-n2cc(-c3cc(-c4cccc(O)c4)c(C#N)c(N)n3)cn2)cc1 ZINC000071767452 205296100 /nfs/dbraw/zinc/29/61/00/205296100.db2.gz BOULNOKFCHYRIA-UHFFFAOYSA-N 0 0 383.411 3.769 50 30 GHEARN CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(F)(F)F)N(Cc2cccc(C#N)c2)C1 ZINC000095995997 205514215 /nfs/dbraw/zinc/51/42/15/205514215.db2.gz CLOQRPKGRAOAKO-JKSUJKDBSA-N 0 0 383.414 3.978 50 30 GHEARN Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)o2)cc1 ZINC000000852474 205697617 /nfs/dbraw/zinc/69/76/17/205697617.db2.gz JCCGKZFLQYRWGJ-UHFFFAOYSA-N 0 0 380.429 3.560 50 30 GHEARN O=c1[nH]ncc(NN=Cc2ccc(OCc3ccccc3)cc2)c1Br ZINC000008337901 205794672 /nfs/dbraw/zinc/79/46/72/205794672.db2.gz IWSSTVXRDMBOGR-KEBDBYFISA-N 0 0 399.248 3.557 50 30 GHEARN N#Cc1c(NC(=O)C[C@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 ZINC000000689419 220452927 /nfs/dbraw/zinc/45/29/27/220452927.db2.gz AKNJWENBBGECNR-MRXNPFEDSA-N 0 0 383.498 3.940 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)c(F)c2)[C@@H](c2cccc(C#N)c2)N(C)C(=O)N1C ZINC000010353528 221101906 /nfs/dbraw/zinc/10/19/06/221101906.db2.gz BNFPMXRCNUOEER-LJQANCHMSA-N 0 0 396.397 3.787 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3nccn3Cc3cscn3)C2)n1 ZINC000095507326 136180437 /nfs/dbraw/zinc/18/04/37/136180437.db2.gz GSCSIWMMHUEOOK-MRXNPFEDSA-N 0 0 378.505 3.655 50 30 GHEARN N#Cc1c(Cl)nsc1N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1=O ZINC000170642203 136199203 /nfs/dbraw/zinc/19/92/03/136199203.db2.gz YYIWKPLCIPIKLT-GFCCVEGCSA-N 0 0 398.822 3.877 50 30 GHEARN C#CCOc1cccc(NC(=O)N[C@@H](C(=O)OC(C)(C)C)c2ccccc2)c1 ZINC000095454966 518330632 /nfs/dbraw/zinc/33/06/32/518330632.db2.gz ZSSRKMMHTJRQMJ-LJQANCHMSA-N 0 0 380.444 3.903 50 30 GHEARN C/C(Cl)=N\OC(NC(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F ZINC000100678791 518476913 /nfs/dbraw/zinc/47/69/13/518476913.db2.gz RCDSCQOYKUDLRE-GEVRCRHISA-N 0 0 378.660 3.613 50 30 GHEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(C)=O)CC2 ZINC000037603892 518915462 /nfs/dbraw/zinc/91/54/62/518915462.db2.gz AGDQYUAKLMENHY-PKTZIBPZSA-N 0 0 392.499 3.640 50 30 GHEARN CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 ZINC000008008206 518980098 /nfs/dbraw/zinc/98/00/98/518980098.db2.gz BAQHPPPTOOUIFF-HNNXBMFYSA-N 0 0 393.487 3.572 50 30 GHEARN C=CCc1c(C)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[nH]c1=O ZINC000017196062 519121899 /nfs/dbraw/zinc/12/18/99/519121899.db2.gz LQFULZWRNJNHQE-UHFFFAOYSA-N 0 0 384.288 3.844 50 30 GHEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)c1ccc[nH]1)CCCC3 ZINC000006185965 519159504 /nfs/dbraw/zinc/15/95/04/519159504.db2.gz UHAYSLRMFVXBFO-UHFFFAOYSA-N 0 0 385.514 3.826 50 30 GHEARN C=CCn1c(SCCN2c3ccccc3O[C@H](C)C2=O)nnc1-c1ccco1 ZINC000095444454 519235506 /nfs/dbraw/zinc/23/55/06/519235506.db2.gz FVUGQKNFZHAIOM-CQSZACIVSA-N 0 0 396.472 3.630 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccncc1 ZINC000001225117 519251610 /nfs/dbraw/zinc/25/16/10/519251610.db2.gz YVPOMLOLODHBLX-HNNXBMFYSA-N 0 0 379.489 3.954 50 30 GHEARN C=CCn1ccc2c(OCC(=O)NCc3ccccc3Cl)cccc2c1=O ZINC000004584273 519282527 /nfs/dbraw/zinc/28/25/27/519282527.db2.gz WOKCUOIXJXNCGN-UHFFFAOYSA-N 0 0 382.847 3.536 50 30 GHEARN CC(=O)Oc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1 ZINC000057531519 519759600 /nfs/dbraw/zinc/75/96/00/519759600.db2.gz GVOUDAHRNIJOCW-IBGZPJMESA-N 0 0 398.484 3.631 50 30 GHEARN CC(C)COc1cccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)c1 ZINC000002797800 519763742 /nfs/dbraw/zinc/76/37/42/519763742.db2.gz NPZAXFLMAXEBQX-SSDVNMTOSA-N 0 0 380.448 3.729 50 30 GHEARN CC(C)c1ccccc1OCC(=O)OCC(=O)N(CCC#N)c1ccccc1F ZINC000020974597 519847098 /nfs/dbraw/zinc/84/70/98/519847098.db2.gz ZNSWOHRIWFRQRV-UHFFFAOYSA-N 0 0 398.434 3.818 50 30 GHEARN CCC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cc([N+](=O)[O-])ccc1C ZINC000100038559 520180574 /nfs/dbraw/zinc/18/05/74/520180574.db2.gz HSNFHLOKLQVCQD-UHFFFAOYSA-N 0 0 388.340 3.967 50 30 GHEARN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/c3ccccc3)S2)cc1 ZINC000005694944 520396787 /nfs/dbraw/zinc/39/67/87/520396787.db2.gz CDXNTSWLRYRRJL-KRWDZBQOSA-N 0 0 383.473 3.723 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000019772430 520497179 /nfs/dbraw/zinc/49/71/79/520497179.db2.gz JZKSLOWOXAHBDP-KRWDZBQOSA-N 0 0 390.277 3.980 50 30 GHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000019972766 520825040 /nfs/dbraw/zinc/82/50/40/520825040.db2.gz CXKYOYZWGLBDOV-OXQOHEQNSA-N 0 0 385.435 3.516 50 30 biogenic GHEARN CCOC(=O)N1C/C(=C/c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000096766680 520922666 /nfs/dbraw/zinc/92/26/66/520922666.db2.gz ZMDIJERLASCEPR-XFQWXJFMSA-N 0 0 379.412 3.606 50 30 GHEARN CCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)C=CNCC(F)(F)F ZINC000100207291 521066546 /nfs/dbraw/zinc/06/65/46/521066546.db2.gz SBLDXNXDGWMBAL-FYJFLYSWSA-N 0 0 398.208 3.950 50 30 GHEARN COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)c([N+](=O)[O-])cc1OC ZINC000007350193 521941141 /nfs/dbraw/zinc/94/11/41/521941141.db2.gz SMJXQQGBKOVDBI-CMDGGOBGSA-N 0 0 396.399 3.635 50 30 GHEARN CN(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000006366933 522129311 /nfs/dbraw/zinc/12/93/11/522129311.db2.gz XYORPZBPJHUYQD-OVCLIPMQSA-N 0 0 398.528 3.823 50 30 GHEARN COC(=O)c1ccc([C@@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)cc1 ZINC000013281993 522165476 /nfs/dbraw/zinc/16/54/76/522165476.db2.gz BRWXDMCZGMGPTA-IBGZPJMESA-N 0 0 385.419 3.775 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4)CC3=O)n2)cc1OC ZINC000003885569 523161290 /nfs/dbraw/zinc/16/12/90/523161290.db2.gz HVCJUKRPCLYIRO-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccccc2OC)cc1 ZINC000005000351 523246431 /nfs/dbraw/zinc/24/64/31/523246431.db2.gz ZPWIEZTYACXXAL-UHFFFAOYSA-N 0 0 376.416 3.733 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(F)cc1 ZINC000100263856 523699574 /nfs/dbraw/zinc/69/95/74/523699574.db2.gz USORJRHLNNXVIC-CYNURGJPSA-N 0 0 375.400 3.555 50 30 GHEARN CN(C(=O)COC(=O)c1ccc(COc2ccccc2)o1)C1(C#N)CCCCC1 ZINC000010564398 523830267 /nfs/dbraw/zinc/83/02/67/523830267.db2.gz UUVVHIOFQZVJJU-UHFFFAOYSA-N 0 0 396.443 3.700 50 30 GHEARN COc1ccc(CN(C(=O)COc2ccc(CC#N)cc2)[C@@H](C)C2CC2)cc1 ZINC000059010142 523988524 /nfs/dbraw/zinc/98/85/24/523988524.db2.gz YVWVMIHRKKHHGA-KRWDZBQOSA-N 0 0 378.472 3.967 50 30 GHEARN CCc1ccc(OCC(=O)ONC(=N)c2cccc(C)c2)c(Br)c1 ZINC000004978287 524005156 /nfs/dbraw/zinc/00/51/56/524005156.db2.gz ALDDBTPVNWSPSP-UHFFFAOYSA-N 0 0 391.265 3.562 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(Cl)cc1N ZINC000017751524 524034615 /nfs/dbraw/zinc/03/46/15/524034615.db2.gz JKQZASPFFKWFQZ-ODLFYWEKSA-N 0 0 384.863 3.960 50 30 GHEARN COCCOc1ccc(Cl)cc1C(=O)N=C(N)NC1CCCCCCC1 ZINC000071775214 524045902 /nfs/dbraw/zinc/04/59/02/524045902.db2.gz ZSXWHGQTQSPUSH-UHFFFAOYSA-N 0 0 381.904 3.523 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1 ZINC000003549002 524896438 /nfs/dbraw/zinc/89/64/38/524896438.db2.gz NCXDVKKWGNGXHB-UHFFFAOYSA-N 0 0 392.242 3.801 50 30 GHEARN Cc1ccc(N2C(=O)CC[C@@H](C(=O)N=C3NCCS3)[C@@H]2c2cccs2)cc1 ZINC000069482985 524918914 /nfs/dbraw/zinc/91/89/14/524918914.db2.gz ISQZEHZRHRAVEC-CRAIPNDOSA-N 0 0 399.541 3.760 50 30 GHEARN COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000020068979 525385232 /nfs/dbraw/zinc/38/52/32/525385232.db2.gz IHYVQSWPWBQSQL-NRFANRHFSA-N 0 0 389.455 3.697 50 30 GHEARN Cc1ccc(S(=O)(=O)OCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000002563762 525621495 /nfs/dbraw/zinc/62/14/95/525621495.db2.gz HHUVXSXDFBEVET-UHFFFAOYSA-N 0 0 383.510 3.738 50 30 GHEARN COc1ccc2cc(CN(C)C(=O)COc3ccc(C#N)cc3OC)ccc2c1 ZINC000007017190 525625852 /nfs/dbraw/zinc/62/58/52/525625852.db2.gz TXQSZSMLJRRXNU-UHFFFAOYSA-N 0 0 390.439 3.766 50 30 GHEARN O=[N+]([O-])c1ccc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)cc1 ZINC000004511189 534881487 /nfs/dbraw/zinc/88/14/87/534881487.db2.gz VBAGUFHYLCJWCL-FYJGNVAPSA-N 0 0 380.429 3.853 50 30 GHEARN Cc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(C)c1 ZINC000004478032 525963617 /nfs/dbraw/zinc/96/36/17/525963617.db2.gz XGOYGPFAVUMFIH-XQNSMLJCSA-N 0 0 393.539 3.915 50 30 GHEARN Cc1ccc(/N=C2\S[C@@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C ZINC000100551753 525971921 /nfs/dbraw/zinc/97/19/21/525971921.db2.gz WDKGBNLQMAVIFI-MAVBTGMRSA-N 0 0 395.528 3.614 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000096336437 526268200 /nfs/dbraw/zinc/26/82/00/526268200.db2.gz DKWDAOZQOZYJGL-INIZCTEOSA-N 0 0 392.238 3.564 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)cc2C1=O ZINC000025538088 526410263 /nfs/dbraw/zinc/41/02/63/526410263.db2.gz BJECWTDZWIBHRX-IBGZPJMESA-N 0 0 378.403 3.585 50 30 GHEARN N#CCCN(C(=O)COc1ncnc2sc3c(c21)CCCC3)c1ccccc1 ZINC000003303951 526450366 /nfs/dbraw/zinc/45/03/66/526450366.db2.gz UXHJZFVXGNEKQI-UHFFFAOYSA-N 0 0 392.484 3.896 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020502467 526502056 /nfs/dbraw/zinc/50/20/56/526502056.db2.gz RLWFGRFNTJCAKV-XWSJACJDSA-N 0 0 393.805 3.518 50 30 GHEARN Cn1ncc(/N=C/c2ccccc2C(F)(F)F)c1C(=O)NCc1ccco1 ZINC000002798053 527564583 /nfs/dbraw/zinc/56/45/83/527564583.db2.gz NTKIHEIMQJQNTE-LSFURLLWSA-N 0 0 376.338 3.713 50 30 GHEARN COc1ccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000958606 570231930 /nfs/dbraw/zinc/23/19/30/570231930.db2.gz FAYRYOFLEZZUEF-OAHLLOKOSA-N 0 0 397.500 3.701 50 30 GHEARN C=CCSCC(=O)Nc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 ZINC000048365293 570245514 /nfs/dbraw/zinc/24/55/14/570245514.db2.gz SSYFPYGVZQWCFP-UHFFFAOYSA-N 0 0 376.503 3.654 50 30 GHEARN C=CCN(Cc1nc(-c2cccc3ccccc32)oc1C)[C@H]1CCS(=O)(=O)C1 ZINC000015076227 570246729 /nfs/dbraw/zinc/24/67/29/570246729.db2.gz PRVDLTMHYXFVJX-SFHVURJKSA-N 0 0 396.512 3.978 50 30 GHEARN CC#CCN(Cc1ccco1)C(=O)c1cc(COc2cncc(Cl)c2)on1 ZINC000015064788 570246837 /nfs/dbraw/zinc/24/68/37/570246837.db2.gz VVSGYPMLOBHDFG-UHFFFAOYSA-N 0 0 385.807 3.561 50 30 GHEARN C=CCn1c2nnc(Nc3ccc(OC)cc3)n2c2sc(C)c(C)c2c1=O ZINC000000936087 570251023 /nfs/dbraw/zinc/25/10/23/570251023.db2.gz MKMOREUSUDUARG-UHFFFAOYSA-N 0 0 381.461 3.661 50 30 GHEARN N#C[C@@H](C(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(C(F)(F)F)cn1 ZINC000048829834 570254669 /nfs/dbraw/zinc/25/46/69/570254669.db2.gz IREHUEXOFZBXNZ-CQSZACIVSA-N 0 0 375.306 3.547 50 30 GHEARN N#C[C@H](C(=O)C1CCN(CC(F)(F)F)CC1)c1ccc(C(F)(F)F)cn1 ZINC000048848435 570254807 /nfs/dbraw/zinc/25/48/07/570254807.db2.gz IUWHIZYKWONGNT-LBPRGKRZSA-N 0 0 379.304 3.551 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccc(C)c1 ZINC000002636991 570274878 /nfs/dbraw/zinc/27/48/78/570274878.db2.gz OHHLIPRPUXNJOM-UHFFFAOYSA-N 0 0 378.501 3.848 50 30 GHEARN O=C1C=CC(=NNc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)C=C1 ZINC000006146841 570276987 /nfs/dbraw/zinc/27/69/87/570276987.db2.gz MCNCZMJQSKUZDN-UHFFFAOYSA-N 0 0 387.848 3.604 50 30 GHEARN Fc1nc(F)c(F)c(NNC(=S)Nc2cccc(C(F)(F)F)c2)c1F ZINC000002191522 570278466 /nfs/dbraw/zinc/27/84/66/570278466.db2.gz BMELDSINWAOTDH-UHFFFAOYSA-N 0 0 384.280 3.970 50 30 GHEARN CC(C)C(=O)O/N=c1\oc2ccccc2cc1C(=O)Nc1ccc(F)cc1F ZINC000020849328 570281938 /nfs/dbraw/zinc/28/19/38/570281938.db2.gz KSRXMZJFVIWDCF-CLCOLTQESA-N 0 0 386.354 3.978 50 30 GHEARN C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 ZINC000020149680 570283170 /nfs/dbraw/zinc/28/31/70/570283170.db2.gz WLMNDDDHULTHMU-UHFFFAOYSA-N 0 0 389.503 3.530 50 30 GHEARN C=CCN(C(=O)c1cccc(CS(C)(=O)=O)c1)c1nc2ccccc2s1 ZINC000012924839 570295938 /nfs/dbraw/zinc/29/59/38/570295938.db2.gz ORDYVLAZVYYWRB-UHFFFAOYSA-N 0 0 386.498 3.674 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002801300 570303129 /nfs/dbraw/zinc/30/31/29/570303129.db2.gz XBBLNGSYLPHFPS-HXUWFJFHSA-N 0 0 385.460 3.712 50 30 GHEARN CCc1cc2c(ncn(CC(=O)N(CCC#N)c3ccc(C)c(C)c3)c2=O)s1 ZINC000012935867 570310384 /nfs/dbraw/zinc/31/03/84/570310384.db2.gz AHMWKHYALUOYCO-UHFFFAOYSA-N 0 0 394.500 3.584 50 30 GHEARN Cc1oc(-c2cccs2)nc1CN(C)S(=O)(=O)Cc1ccccc1C#N ZINC000012952050 570318946 /nfs/dbraw/zinc/31/89/46/570318946.db2.gz GWUUXLKZPSVBBP-UHFFFAOYSA-N 0 0 387.486 3.545 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccccc1 ZINC000100193104 570324804 /nfs/dbraw/zinc/32/48/04/570324804.db2.gz GOHJUGURNICBJU-MBOBHEEDSA-N 0 0 383.473 3.675 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1cccnc1)N(C(C)=O)c1ccccc1-2 ZINC000037866185 570325013 /nfs/dbraw/zinc/32/50/13/570325013.db2.gz VGHHUCJSBOPGDJ-IBGZPJMESA-N 0 0 391.456 3.656 50 30 GHEARN C=CCn1c(C)cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1C ZINC000004932649 570372321 /nfs/dbraw/zinc/37/23/21/570372321.db2.gz SIJQGOKNEROXCJ-UHFFFAOYSA-N 0 0 389.381 3.846 50 30 GHEARN Oc1ccccc1CN=Nc1nc2ccccc2nc1N=NCc1ccccc1O ZINC000004529998 570381978 /nfs/dbraw/zinc/38/19/78/570381978.db2.gz FZXPPOFCNGVHKI-RNIAWFEPSA-N 0 0 398.426 3.933 50 30 GHEARN CN=C(Nc1ccc(Cl)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000004749003 570402496 /nfs/dbraw/zinc/40/24/96/570402496.db2.gz YSWFTCJAYKCNSU-OAHLLOKOSA-N 0 0 391.855 3.751 50 30 GHEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1cccs1 ZINC000002235512 570449847 /nfs/dbraw/zinc/44/98/47/570449847.db2.gz OFYNWEUMTWLEOG-INIZCTEOSA-N 0 0 398.513 3.720 50 30 GHEARN C=C(C)[C@H]1OCC[C@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 ZINC000225495809 570456834 /nfs/dbraw/zinc/45/68/34/570456834.db2.gz VLGGNWAJZSEKJJ-YVEFUNNKSA-N 0 0 380.275 3.890 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 ZINC000006531254 570468373 /nfs/dbraw/zinc/46/83/73/570468373.db2.gz DMHJTKJULUPHLH-NRFANRHFSA-N 0 0 398.532 3.658 50 30 GHEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1 ZINC000006563893 570478538 /nfs/dbraw/zinc/47/85/38/570478538.db2.gz SQABRNURTPWLQC-KEBDBYFISA-N 0 0 394.880 3.580 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)cc1 ZINC000013104525 570480252 /nfs/dbraw/zinc/48/02/52/570480252.db2.gz LKXSXPSGZABJDJ-JIIJFUIFSA-N 0 0 377.440 3.786 50 30 GHEARN CSc1nc(C)c(C(=O)c2sc3nc(C)c(C(C)=O)cc3c2N)cc1C#N ZINC000089536673 570491375 /nfs/dbraw/zinc/49/13/75/570491375.db2.gz MYVOPFXRNYUMMB-UHFFFAOYSA-N 0 0 396.497 3.918 50 30 GHEARN COc1cc(NC(=O)[C@H](C#N)Cc2cccc3[nH]ccc32)cc(OC)c1OC ZINC000061719031 570501709 /nfs/dbraw/zinc/50/17/09/570501709.db2.gz AODSZABYPBBOAT-AWEZNQCLSA-N 0 0 379.416 3.515 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000005206889 570506127 /nfs/dbraw/zinc/50/61/27/570506127.db2.gz VUYMYSMXORJRCB-LRTDBIEQSA-N 0 0 389.455 3.640 50 30 GHEARN CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000079024146 570510616 /nfs/dbraw/zinc/51/06/16/570510616.db2.gz VMNBOFPRQIBXGW-LTTRFZBSSA-N 0 0 397.422 3.534 50 30 GHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OCCCC)cc1 ZINC000006767656 570577975 /nfs/dbraw/zinc/57/79/75/570577975.db2.gz ATIHJMWVPUTYLX-INIZCTEOSA-N 0 0 399.516 3.711 50 30 GHEARN N#Cc1c(NC(=O)c2cccc(I)c2)sc2c1CCC2 ZINC000004616742 570666609 /nfs/dbraw/zinc/66/66/09/570666609.db2.gz OYJIYCQNWNMVFU-UHFFFAOYSA-N 0 0 394.237 3.965 50 30 GHEARN N#Cc1c(=O)n2c(nc1-c1ccccc1)SCN(c1ccc(Cl)cc1)C2 ZINC000013692853 570668678 /nfs/dbraw/zinc/66/86/78/570668678.db2.gz XKWNWOBSALPKLS-UHFFFAOYSA-N 0 0 380.860 3.963 50 30 GHEARN COc1ccc(CC(=O)Nc2sc(C(=O)N3CCCCC3)c(C)c2C#N)cc1 ZINC000000872044 570679308 /nfs/dbraw/zinc/67/93/08/570679308.db2.gz IZAQQLPZUSGXJM-UHFFFAOYSA-N 0 0 397.500 3.744 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1-c1ccncc1 ZINC000006907627 570698258 /nfs/dbraw/zinc/69/82/58/570698258.db2.gz SSPIOOKMEDZOKE-UHFFFAOYSA-N 0 0 376.485 3.990 50 30 GHEARN Cc1ccccc1-n1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21 ZINC000000943956 570732198 /nfs/dbraw/zinc/73/21/98/570732198.db2.gz JLNYKSWPRYCYHI-UHFFFAOYSA-N 0 0 390.410 3.598 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC ZINC000001085025 570751597 /nfs/dbraw/zinc/75/15/97/570751597.db2.gz YGWPCTDCTCSYJO-QGZVFWFLSA-N 0 0 385.460 3.576 50 30 GHEARN Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018197880 570809465 /nfs/dbraw/zinc/80/94/65/570809465.db2.gz FPBSBFFSDHVHES-APPDUMDISA-N 0 0 381.823 3.522 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3C(=O)COc2ccc(C#N)cc2)cs1 ZINC000018235608 570811888 /nfs/dbraw/zinc/81/18/88/570811888.db2.gz LJRJQOZPTUIKPA-UHFFFAOYSA-N 0 0 375.453 3.958 50 30 GHEARN N#CCN1CCC(OC(=O)[C@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000170594808 570852799 /nfs/dbraw/zinc/85/27/99/570852799.db2.gz HGHBEIQSGQZLEH-WMZOPIPTSA-N 0 0 397.302 3.992 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2)cc1 ZINC000019138505 570852832 /nfs/dbraw/zinc/85/28/32/570852832.db2.gz LTSLEDCOTUMLEE-UYAOXDASSA-N 0 0 377.440 3.752 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c1C ZINC000012599626 570886113 /nfs/dbraw/zinc/88/61/13/570886113.db2.gz OUHHATXXNPUFGC-CQSZACIVSA-N 0 0 392.550 3.708 50 30 GHEARN CC/N=C1/S/C(=C\c2cc(Br)cc(OCC)c2O)C(=O)N1CC ZINC000103683784 570888260 /nfs/dbraw/zinc/88/82/60/570888260.db2.gz XYLUMLOMMUWRGT-ROMCCWAQSA-N 0 0 399.310 3.866 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)CCc3cccs3)n2)n[nH]c1=S ZINC000023041850 570893343 /nfs/dbraw/zinc/89/33/43/570893343.db2.gz ZNUXOXGIIUMTHM-UHFFFAOYSA-N 0 0 391.547 3.807 50 30 GHEARN COc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1OCCc1ccccc1 ZINC000031858855 570899886 /nfs/dbraw/zinc/89/98/86/570899886.db2.gz QEESSHOYBXPHNB-UUYOSTAYSA-N 0 0 398.850 3.912 50 30 GHEARN Cn1c2ccc(Br)cc2c2nnc(N=NCc3ccc(F)cc3)nc21 ZINC000031857594 570899922 /nfs/dbraw/zinc/89/99/22/570899922.db2.gz WZCDMPGNMDRBBZ-UKWGHVSLSA-N 0 0 399.227 3.864 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1ccc(Cl)cc1Cl ZINC000015746420 570903369 /nfs/dbraw/zinc/90/33/69/570903369.db2.gz KEYYVAMSUHBOLC-FULVDIRDSA-N 0 0 394.283 3.863 50 30 GHEARN COc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2ccc(C(C)C)cc2)S1 ZINC000016676493 570930292 /nfs/dbraw/zinc/93/02/92/570930292.db2.gz KYBDLMPQSFUZLK-PPRFWAEMSA-N 0 0 381.501 3.983 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccncc2)nnc1-c1ccc(OCC)cc1 ZINC000006876014 570939032 /nfs/dbraw/zinc/93/90/32/570939032.db2.gz SNCNNCDWWOTWFF-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3ncnn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000018222037 570951785 /nfs/dbraw/zinc/95/17/85/570951785.db2.gz YGWUEIKJBWTKOE-RNODOKPDSA-N 0 0 378.382 3.972 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccccc2Cl)cc1 ZINC000019138567 570958954 /nfs/dbraw/zinc/95/89/54/570958954.db2.gz WHNVHCDOJNDFRZ-UGSOOPFHSA-N 0 0 385.847 3.608 50 30 GHEARN C=CCC1(OC)CCN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2C)CC1 ZINC000095519565 570996026 /nfs/dbraw/zinc/99/60/26/570996026.db2.gz WYPJHYSBGDAYJI-UHFFFAOYSA-N 0 0 385.508 3.820 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)cc2C1=O ZINC000007609292 570998455 /nfs/dbraw/zinc/99/84/55/570998455.db2.gz ROJOMRXGRLJBFH-UHFFFAOYSA-N 0 0 389.436 3.844 50 30 GHEARN COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001432869 571004823 /nfs/dbraw/zinc/00/48/23/571004823.db2.gz BBDCZIKQLJPARJ-UYAOXDASSA-N 0 0 390.483 3.889 50 30 GHEARN N#CC[C@H](NC(=O)Nc1cccc(Cl)c1N1CCOCC1)c1ccccc1 ZINC000084522252 571021062 /nfs/dbraw/zinc/02/10/62/571021062.db2.gz DVENMLBNUFWIKF-KRWDZBQOSA-N 0 0 384.867 3.953 50 30 GHEARN CCOC(=O)c1ccc(N=C2S/C(=C/c3ccccc3O)C(=O)N2C)cc1 ZINC000252620842 571033109 /nfs/dbraw/zinc/03/31/09/571033109.db2.gz MNEPBIXSERQOMS-DBOKLQOQSA-N 0 0 382.441 3.803 50 30 GHEARN Cc1c(C=NNS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2n1C ZINC000252621643 571033480 /nfs/dbraw/zinc/03/34/80/571033480.db2.gz NDQDBZYLEBOWFG-UHFFFAOYSA-N 0 0 377.469 3.952 50 30 GHEARN O=C(N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])o1 ZINC000254520725 844243371 /nfs/dbraw/zinc/24/33/71/844243371.db2.gz SYEMUMXICBRBLO-UHFFFAOYSA-N 0 0 382.763 3.639 50 30 GHEARN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)CCC#N)cc3N2)cc1 ZINC000003011792 862107611 /nfs/dbraw/zinc/10/76/11/862107611.db2.gz GJZBKYCYTPYAHI-GDBMZVCRSA-N 0 0 391.397 3.838 50 30 GHEARN C=C(C)c1cccc(C(C)(C)NC(=O)NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000003183679 862238632 /nfs/dbraw/zinc/23/86/32/862238632.db2.gz WGAOBUJSNMDEEG-LJQANCHMSA-N 0 0 383.448 3.896 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3ccccn31)CCCCC2 ZINC000003216090 862257677 /nfs/dbraw/zinc/25/76/77/862257677.db2.gz VVLWHUVLOBWKBC-UHFFFAOYSA-N 0 0 383.502 3.662 50 30 GHEARN CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000003254731 862285355 /nfs/dbraw/zinc/28/53/55/862285355.db2.gz SLYWGXLHBFIMEI-UHFFFAOYSA-N 0 0 392.484 3.799 50 30 GHEARN COc1ccc(N=Cc2c(=O)n3cccc(C)c3nc2NCc2ccco2)cc1 ZINC000254822141 862299482 /nfs/dbraw/zinc/29/94/82/862299482.db2.gz FBVHGBROZLRXMV-UHFFFAOYSA-N 0 0 388.427 3.967 50 30 GHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N\c2ccc(C)c(C)c2)S1 ZINC000057999366 862312027 /nfs/dbraw/zinc/31/20/27/862312027.db2.gz IDSQYDJSSDZXIP-VEGAHXMMSA-N 0 0 397.500 3.902 50 30 GHEARN CC(=O)c1cc(C#N)c(SCC(=O)N(C)Cc2ccc(Cl)s2)nc1C ZINC000008718604 856325884 /nfs/dbraw/zinc/32/58/84/856325884.db2.gz UKEJYJBHHDJZFK-UHFFFAOYSA-N 0 0 393.921 3.930 50 30 GHEARN C=CCn1c(SCC(=O)Nc2oc(C)c(C)c2C#N)nnc1-c1ccccc1 ZINC000008748463 856343015 /nfs/dbraw/zinc/34/30/15/856343015.db2.gz IUYKRGHYHUGYOL-UHFFFAOYSA-N 0 0 393.472 3.943 50 30 GHEARN CCCCS(=O)(=O)c1nnc(NC(=O)c2cccc3ccccc32)s1 ZINC000008767284 856354193 /nfs/dbraw/zinc/35/41/93/856354193.db2.gz RTALMFVCOCKMNE-UHFFFAOYSA-N 0 0 375.475 3.901 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1 ZINC000002368374 856820881 /nfs/dbraw/zinc/82/08/81/856820881.db2.gz HOGRCZWRUZHKJR-IBGZPJMESA-N 0 0 392.484 3.577 50 30 GHEARN C=CCCO[C@H](C)C(=O)N1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000066319813 862961018 /nfs/dbraw/zinc/96/10/18/862961018.db2.gz MEMRTZIWYVZAMA-MSOLQXFVSA-N 0 0 382.545 3.852 50 30 GHEARN COc1ccc(Cl)cc1NCCC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000078456015 859515343 /nfs/dbraw/zinc/51/53/43/859515343.db2.gz GOIGLBDMVGLOIM-INIZCTEOSA-N 0 0 379.794 3.810 50 30 GHEARN CCCSC(=N)NN=Cc1cc(C)cc(C=NNC(=N)SCCC)c1O ZINC000606446845 859837873 /nfs/dbraw/zinc/83/78/73/859837873.db2.gz WIVUGSSNPYQFEL-UHFFFAOYSA-N 0 0 394.570 3.704 50 30 GHEARN COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)c(OC)c1 ZINC000020572933 860609108 /nfs/dbraw/zinc/60/91/08/860609108.db2.gz RUGHDLCQBGNZNR-JAIQZWGSSA-N 0 0 395.455 3.930 50 30 GHEARN Cc1nc(CCNC(=O)CC2=C(c3ccccc3)CCC2=O)nc2c1CCCC2 ZINC000827801557 865119755 /nfs/dbraw/zinc/11/97/55/865119755.db2.gz TXSVZLYKAYYQHZ-UHFFFAOYSA-N 0 0 389.499 3.529 50 30 GHEARN Cc1cnc(-c2ccncc2)n1C[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000581807274 870038246 /nfs/dbraw/zinc/03/82/46/870038246.db2.gz HHMYSLNMCIROQS-IBGZPJMESA-N 0 0 385.471 3.678 50 30 GHEARN CNC(=S)NN=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000252635943 871225019 /nfs/dbraw/zinc/22/50/19/871225019.db2.gz XCRXGEWZCDWPKR-UHFFFAOYSA-N 0 0 398.366 3.834 50 30 GHEARN CN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)Cc1ccc2c(c1)OCO2 ZINC000102138849 891085123 /nfs/dbraw/zinc/08/51/23/891085123.db2.gz QLULEUDZOUQGIP-WSDLNYQXSA-N 0 0 378.472 3.728 50 30 GHEARN CN1N=C(c2cc3c(cc2F)NC(=O)CC3)CS/C1=N/Cc1ccccc1 ZINC000102140183 891085300 /nfs/dbraw/zinc/08/53/00/891085300.db2.gz YUIPMQIEIYCCJV-LSDHQDQOSA-N 0 0 382.464 3.649 50 30 GHEARN CCCn1c(N)c2c(cc(-c3ccc(Cl)cc3)n(CCC)c2=O)c(C#N)c1=O ZINC000068754892 901095717 /nfs/dbraw/zinc/09/57/17/901095717.db2.gz MMOFXPPLOODKPA-UHFFFAOYSA-N 0 0 396.878 3.757 50 30 GHEARN COc1cc(C=CC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)ccc1OCC#N ZINC000104318720 904571257 /nfs/dbraw/zinc/57/12/57/904571257.db2.gz UWXYXTUSNOBVEZ-UBAGTECSSA-N 0 0 379.412 3.734 50 30 GHEARN Cc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3ccc(C#CC(C)(C)O)o3)nc21 ZINC000952970288 904647366 /nfs/dbraw/zinc/64/73/66/904647366.db2.gz SLNIFQFWDQVPCT-KRWDZBQOSA-N 0 0 377.444 3.564 50 30 GHEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=Nn1c(C)nc2ccccc2c1=O ZINC000254873498 917144477 /nfs/dbraw/zinc/14/44/77/917144477.db2.gz RHMJEBRWFCIBTH-UHFFFAOYSA-N 0 0 395.825 3.874 50 30 GHEARN CCOC(=O)N1C/C(=C\c2ccc(O)cc2)C(=O)/C(=C\c2ccc(O)cc2)C1 ZINC000007742486 919946662 /nfs/dbraw/zinc/94/66/62/919946662.db2.gz KCLWDCUYGKIBLQ-MJZABRMRSA-N 0 0 379.412 3.606 50 30 GHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1 ZINC000003410496 230830452 /nfs/dbraw/zinc/83/04/52/230830452.db2.gz BHDPQYSVYNSUSU-UHFFFAOYSA-N 0 0 388.427 3.927 50 30 GHEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(COc2c(F)cccc2F)on1 ZINC000012057614 206245881 /nfs/dbraw/zinc/24/58/81/206245881.db2.gz SVMINSWYWQMSLU-ZDUSSCGKSA-N 0 0 392.402 3.533 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)C1CC1 ZINC000012321858 206246245 /nfs/dbraw/zinc/24/62/45/206246245.db2.gz IBRUADSBTLXURE-UHFFFAOYSA-N 0 0 376.453 3.611 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(C)cn3)c(=O)oc2c1 ZINC000006719101 206229662 /nfs/dbraw/zinc/22/96/62/206229662.db2.gz GCIJUZOTIGOVEW-UHFFFAOYSA-N 0 0 378.428 3.941 50 30 GHEARN C=CCn1c(SCc2ccc(C(=O)NC3CC3)cc2)nnc1-c1ccncc1 ZINC000006776725 206230206 /nfs/dbraw/zinc/23/02/06/206230206.db2.gz SPSXYQGMIPWSJP-UHFFFAOYSA-N 0 0 391.500 3.711 50 30 GHEARN C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1 ZINC000007563061 206237494 /nfs/dbraw/zinc/23/74/94/206237494.db2.gz YDMPSZQCCADPBT-UHFFFAOYSA-N 0 0 387.914 3.612 50 30 GHEARN O=C(NC(=S)N1CCc2ccccc21)c1cncc(C#Cc2ccccc2)c1 ZINC000001040171 206248061 /nfs/dbraw/zinc/24/80/61/206248061.db2.gz ATGDVLZIMVZXBD-UHFFFAOYSA-N 0 0 383.476 3.559 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1cccnc1 ZINC000001075138 206248198 /nfs/dbraw/zinc/24/81/98/206248198.db2.gz RIBXXEUHEHBSNU-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000000813843 206248457 /nfs/dbraw/zinc/24/84/57/206248457.db2.gz RVFDLRIDICEBRG-UHFFFAOYSA-N 0 0 394.500 3.794 50 30 GHEARN C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CCCC3 ZINC000000985753 206248651 /nfs/dbraw/zinc/24/86/51/206248651.db2.gz UITDCEGOBRNARN-UHFFFAOYSA-N 0 0 378.519 3.568 50 30 GHEARN C=CCn1c2ccccc2n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c1=N ZINC000020351290 206252282 /nfs/dbraw/zinc/25/22/82/206252282.db2.gz RKZQJYXXGJBSNG-CQSZACIVSA-N 0 0 392.286 3.855 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Cl)cc1 ZINC000027016162 206253431 /nfs/dbraw/zinc/25/34/31/206253431.db2.gz GJUARQBMAZFDOA-MRXNPFEDSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCOC(=O)COc1ccc2oc(=O)c(-c3ccc(OC)cc3)c(C)c2c1 ZINC000004340616 206293931 /nfs/dbraw/zinc/29/39/31/206293931.db2.gz YECYDKJVCGHURM-UHFFFAOYSA-N 0 0 380.396 3.885 50 30 GHEARN COc1cc(/C=C2\Oc3c(ccc(OC(C)=O)c3C)C2=O)cc(OC)c1OC ZINC000012879970 206295396 /nfs/dbraw/zinc/29/53/96/206295396.db2.gz RUNORKAFKAGBQW-PXNMLYILSA-N 0 0 384.384 3.562 50 30 biogenic GHEARN CCn1cc(/C=C2/Oc3cc(OS(C)(=O)=O)ccc3C2=O)c2ccccc21 ZINC000008993232 206295599 /nfs/dbraw/zinc/29/55/99/206295599.db2.gz XRSVUYYVSSFBLY-VXLYETTFSA-N 0 0 383.425 3.616 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000626655 206309911 /nfs/dbraw/zinc/30/99/11/206309911.db2.gz ZWCDAGKPFNVXHP-HXUWFJFHSA-N 0 0 383.444 3.531 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000000626924 206309921 /nfs/dbraw/zinc/30/99/21/206309921.db2.gz WWYLIGKOQMINEY-IBGZPJMESA-N 0 0 385.460 3.568 50 30 GHEARN CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)c(C#N)cc1C ZINC000000663295 206314910 /nfs/dbraw/zinc/31/49/10/206314910.db2.gz FJGIRPGGWMNQDD-UHFFFAOYSA-N 0 0 382.514 3.977 50 30 GHEARN COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000000827135 206325196 /nfs/dbraw/zinc/32/51/96/206325196.db2.gz RAGIFWXCWCNFAE-LLVKDONJSA-N 0 0 385.514 3.880 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1c(Cl)cccc1Cl ZINC000000972464 206338898 /nfs/dbraw/zinc/33/88/98/206338898.db2.gz QRMSMZBIUYKLOT-HNNXBMFYSA-N 0 0 382.243 3.848 50 30 GHEARN N#Cc1cc(Oc2ccc(Br)cc2)c(N2CCOCC2)cc1C#N ZINC000000991050 206339701 /nfs/dbraw/zinc/33/97/01/206339701.db2.gz MDEGKURONNOVAE-UHFFFAOYSA-N 0 0 384.233 3.821 50 30 GHEARN Cc1c(C#N)c(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)sc1C(=O)N(C)C ZINC000001002445 206340728 /nfs/dbraw/zinc/34/07/28/206340728.db2.gz HGSJAJZNSUDSNI-LLVKDONJSA-N 0 0 391.880 3.689 50 30 GHEARN N#Cc1cc([N+](=O)[O-])c(-n2nc(-c3ccccc3)c3ccccc3c2=O)cc1C#N ZINC000001092726 206352487 /nfs/dbraw/zinc/35/24/87/206352487.db2.gz LGECWNOMCXSHHM-UHFFFAOYSA-N 0 0 393.362 3.704 50 30 GHEARN COc1cccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000001430131 206381104 /nfs/dbraw/zinc/38/11/04/206381104.db2.gz QHJVHEVFLOYSSY-QUCCMNQESA-N 0 0 390.483 3.889 50 30 GHEARN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001433813 206381569 /nfs/dbraw/zinc/38/15/69/206381569.db2.gz WHRVFWDCBCUYOH-QQNJPBSNSA-N 0 0 393.442 3.745 50 30 GHEARN N#Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(F)c1 ZINC000001151109 206360120 /nfs/dbraw/zinc/36/01/20/206360120.db2.gz NVBBPKOTLKMCSE-UHFFFAOYSA-N 0 0 378.234 3.967 50 30 GHEARN CCOC(=O)c1sc2ncn(/N=C/c3c(F)cccc3Cl)c(=O)c2c1C ZINC000001957498 206395938 /nfs/dbraw/zinc/39/59/38/206395938.db2.gz FUJJJBOOTGJVOB-QPSGOUHRSA-N 0 0 393.827 3.618 50 30 GHEARN Cc1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1 ZINC000003457723 206481783 /nfs/dbraw/zinc/48/17/83/206481783.db2.gz LUYXNXANHJVXDL-AWEZNQCLSA-N 0 0 377.473 3.626 50 30 GHEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000004489355 206523925 /nfs/dbraw/zinc/52/39/25/206523925.db2.gz KLWOPKUHQXGYOU-QGOAFFKASA-N 0 0 393.490 3.972 50 30 GHEARN CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004509504 206525681 /nfs/dbraw/zinc/52/56/81/206525681.db2.gz VTVMLFKJEHGVOV-MRCUWXFGSA-N 0 0 395.440 3.867 50 30 GHEARN CCOc1cccc2cc(C(=O)/C=C/c3ccc(C(=O)OC)cc3)c(=O)oc21 ZINC000004598245 206533587 /nfs/dbraw/zinc/53/35/87/206533587.db2.gz PNQZPYCBQLUZMT-FMIVXFBMSA-N 0 0 378.380 3.874 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC ZINC000004914992 206570752 /nfs/dbraw/zinc/57/07/52/206570752.db2.gz WBCUNGNROQLXJZ-NVXWUHKLSA-N 0 0 395.430 3.847 50 30 GHEARN CCOC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809985 206680834 /nfs/dbraw/zinc/68/08/34/206680834.db2.gz SYSFZQINQHNPHY-GOSISDBHSA-N 0 0 391.518 3.535 50 30 GHEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(C)=O)ccc3C1=O)cn2C ZINC000008993612 206771150 /nfs/dbraw/zinc/77/11/50/206771150.db2.gz YGHMDBQIGVFLAF-ODCIPOBUSA-N 0 0 377.396 3.771 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1C#N ZINC000010711575 206816575 /nfs/dbraw/zinc/81/65/75/206816575.db2.gz QCZVXGRHONVJLZ-GFCCVEGCSA-N 0 0 381.457 3.737 50 30 GHEARN COCCN1C(=O)/C(=C/c2cccc(OC)c2OC)S/C1=N\c1ccccc1 ZINC000014009075 207008524 /nfs/dbraw/zinc/00/85/24/207008524.db2.gz URBYKROAQOTYNT-DGPABIPKSA-N 0 0 398.484 3.954 50 30 GHEARN C[C@@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000014228336 207016828 /nfs/dbraw/zinc/01/68/28/207016828.db2.gz WFCMNJWIGHRDMZ-CQSZACIVSA-N 0 0 379.485 3.817 50 30 GHEARN COc1cccc2cc(C(=O)Nc3sc4c(c3C#N)CCCC4)c(=N)oc21 ZINC000017077550 207082126 /nfs/dbraw/zinc/08/21/26/207082126.db2.gz RMSAIUNAICZCSA-UHFFFAOYSA-N 0 0 379.441 3.985 50 30 GHEARN Cc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)s1 ZINC000018200635 207094947 /nfs/dbraw/zinc/09/49/47/207094947.db2.gz QJPGUYLPQBGZTH-QFYYESIMSA-N 0 0 383.502 3.707 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccccc1O)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196973 207094993 /nfs/dbraw/zinc/09/49/93/207094993.db2.gz LGZNPSPXOMMPHM-QFYYESIMSA-N 0 0 379.441 3.841 50 30 GHEARN N#Cc1c(N)nc2sc(C(=O)NC3CCCCC3)c(N)c2c1-c1ccco1 ZINC000018198350 207095502 /nfs/dbraw/zinc/09/55/02/207095502.db2.gz LBHLVGXVMWWBOV-UHFFFAOYSA-N 0 0 381.461 3.655 50 30 GHEARN CN(C)c1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197660 207096033 /nfs/dbraw/zinc/09/60/33/207096033.db2.gz QKICWWUZNWHAOB-VBKZILBWSA-N 0 0 391.500 3.821 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000018227754 207097197 /nfs/dbraw/zinc/09/71/97/207097197.db2.gz RZBONVFTQSIPER-RABLAQOOSA-N 0 0 398.509 3.842 50 30 GHEARN N#C[C@](c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020405232 207192217 /nfs/dbraw/zinc/19/22/17/207192217.db2.gz QYENNOPLSHJLEI-KRWDZBQOSA-N 0 0 399.775 3.992 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCSc2ccccc21 ZINC000031792086 207387413 /nfs/dbraw/zinc/38/74/13/207387413.db2.gz JPNNNBRRGBEDPU-GOSISDBHSA-N 0 0 391.500 3.504 50 30 GHEARN Cc1sc2nc(C)nc(N3CCN(Cc4ccc(C#N)cc4)CC3)c2c1C ZINC000033010793 207429843 /nfs/dbraw/zinc/42/98/43/207429843.db2.gz DVWBBYBSYKBNDA-UHFFFAOYSA-N 0 0 377.517 3.810 50 30 GHEARN N#Cc1c2c(sc1NC(=O)[C@@H]1CC(c3ccc(Cl)s3)=NO1)CCC2 ZINC000089800119 208109757 /nfs/dbraw/zinc/10/97/57/208109757.db2.gz UZTHGUPUQMBCOU-NSHDSACASA-N 0 0 377.878 3.955 50 30 GHEARN COC(=O)C(C)(C)[C@H]1CCCN(C(=O)CCCCOc2cccc(C#N)c2)C1 ZINC000095458873 208185486 /nfs/dbraw/zinc/18/54/86/208185486.db2.gz LMWDXOXCGAOZFF-SFHVURJKSA-N 0 0 386.492 3.545 50 30 GHEARN Cn1c2ccccc2s/c1=N/N=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000101126357 208387074 /nfs/dbraw/zinc/38/70/74/208387074.db2.gz JQHOTISEHJQDJB-TZFJVSSNSA-N 0 0 378.360 3.684 50 30 GHEARN COc1cc2c(cc1OC)-c1cc(-c3ccc(F)cc3)c(C#N)c(=N)n1CC2 ZINC000101345273 208392060 /nfs/dbraw/zinc/39/20/60/208392060.db2.gz WZDPGGQSSIGFNV-UHFFFAOYSA-N 0 0 375.403 3.886 50 30 GHEARN CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1 ZINC000101354585 208392663 /nfs/dbraw/zinc/39/26/63/208392663.db2.gz XRTMCDCMQHILGU-UHFFFAOYSA-N 0 0 385.423 3.857 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)sc2c1CCC2 ZINC000007107857 208685181 /nfs/dbraw/zinc/68/51/81/208685181.db2.gz RNSJFSKMFTXVHR-UHFFFAOYSA-N 0 0 392.839 3.625 50 30 GHEARN COc1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c(OC)c1 ZINC000015324004 208793025 /nfs/dbraw/zinc/79/30/25/208793025.db2.gz GYWZBRNONYGTLO-UHFFFAOYSA-N 0 0 395.440 3.716 50 30 GHEARN C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)c1 ZINC000003226620 208824253 /nfs/dbraw/zinc/82/42/53/208824253.db2.gz DADRXQIQZVGSRF-QGZVFWFLSA-N 0 0 396.512 3.641 50 30 GHEARN N#Cc1cccc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C2CC2)C3)n1 ZINC000091416405 136176166 /nfs/dbraw/zinc/17/61/66/136176166.db2.gz XYKVTJBFWZDKBK-OAQYLSRUSA-N 0 0 386.499 3.718 50 30 GHEARN N#Cc1ccnc(N2CCC[C@@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)c1 ZINC000095506314 136180184 /nfs/dbraw/zinc/18/01/84/136180184.db2.gz HZGBLQIIQDIQPV-HNNXBMFYSA-N 0 0 384.430 3.544 50 30 GHEARN N#Cc1ccnc(N2CCC[C@H](CCC(=O)NCc3ccc(F)c(F)c3)C2)c1 ZINC000095506315 136180205 /nfs/dbraw/zinc/18/02/05/136180205.db2.gz HZGBLQIIQDIQPV-OAHLLOKOSA-N 0 0 384.430 3.544 50 30 GHEARN N#Cc1cccnc1N1CCC(Oc2ccccc2C(=O)N2CCCCC2)CC1 ZINC000095528169 136181676 /nfs/dbraw/zinc/18/16/76/136181676.db2.gz HXDDRQWZOIVDOE-UHFFFAOYSA-N 0 0 390.487 3.627 50 30 GHEARN CC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 ZINC000013693052 518423399 /nfs/dbraw/zinc/42/33/99/518423399.db2.gz QGVCKJSOINSMCS-UHFFFAOYSA-N 0 0 375.453 3.729 50 30 GHEARN CC(=[NH+]CCO)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000102863701 518457888 /nfs/dbraw/zinc/45/78/88/518457888.db2.gz QZEUNWXBFZBVFM-FYJGNVAPSA-N 0 0 378.457 3.656 50 30 GHEARN C=CCN(CC=C)C(=O)[C@H](C)Sc1ccc(-c2ccc(OC)c(OC)c2)nn1 ZINC000012380301 518767244 /nfs/dbraw/zinc/76/72/44/518767244.db2.gz QLDDRHIXZUJRDZ-HNNXBMFYSA-N 0 0 399.516 3.842 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccc(F)cc1 ZINC000010537113 518796627 /nfs/dbraw/zinc/79/66/27/518796627.db2.gz RGWOWHZYSNAXCV-UHFFFAOYSA-N 0 0 387.436 3.561 50 30 GHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(OC)c(OC)c1 ZINC000004943521 518798805 /nfs/dbraw/zinc/79/88/05/518798805.db2.gz HXSCBJILTHDPQX-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000101231662 518833330 /nfs/dbraw/zinc/83/33/30/518833330.db2.gz JCKCRJIJTRLFOA-YDJIHCHBSA-N 0 0 393.439 3.620 50 30 GHEARN C=CCn1c(C(=O)NCc2ccncc2)cc2sc(Br)cc21 ZINC000037542544 519167859 /nfs/dbraw/zinc/16/78/59/519167859.db2.gz OTIFKKAKYWLTSO-UHFFFAOYSA-N 0 0 376.279 3.976 50 30 GHEARN C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccccc1 ZINC000003485331 519202666 /nfs/dbraw/zinc/20/26/66/519202666.db2.gz GOFXYWHFKLXVGX-UHFFFAOYSA-N 0 0 390.512 3.808 50 30 GHEARN C=CCn1c(SCC(=O)NCCc2ccc(F)cc2)nnc1-c1ccccc1 ZINC000004285372 519205496 /nfs/dbraw/zinc/20/54/96/519205496.db2.gz ZCSHZNCYUXXCBL-UHFFFAOYSA-N 0 0 396.491 3.721 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000003449873 519251789 /nfs/dbraw/zinc/25/17/89/519251789.db2.gz DYVIJEYMGPHOKY-AWEZNQCLSA-N 0 0 390.468 3.573 50 30 GHEARN CCCCCCCCS(=O)(=O)N/N=C/c1ccc(O)c(Br)c1 ZINC000003083811 520046435 /nfs/dbraw/zinc/04/64/35/520046435.db2.gz AABAAPQHRXIGTK-SFQUDFHCSA-N 0 0 391.331 3.769 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019314685 520493837 /nfs/dbraw/zinc/49/38/37/520493837.db2.gz AGESBEFFCKOHCJ-GOSISDBHSA-N 0 0 384.432 3.762 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000020609403 520496382 /nfs/dbraw/zinc/49/63/82/520496382.db2.gz TZBCXXVHPAQBPS-KRWDZBQOSA-N 0 0 390.277 3.980 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000004561811 520538872 /nfs/dbraw/zinc/53/88/72/520538872.db2.gz JPQILKKBPBXRTK-ATVHPVEESA-N 0 0 397.452 3.944 50 30 GHEARN CC1(C)Cc2cccc(OCC(=O)N3CCS/C3=N\Cc3ccccc3)c2O1 ZINC000005937273 520583482 /nfs/dbraw/zinc/58/34/82/520583482.db2.gz DIXCDUMSDNAMRT-LNVKXUELSA-N 0 0 396.512 3.911 50 30 GHEARN CC1(C)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000017835422 520616857 /nfs/dbraw/zinc/61/68/57/520616857.db2.gz YFLAMVDUFHQTEA-MNDPQUGUSA-N 0 0 394.905 3.943 50 30 GHEARN CCOc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OC(F)F ZINC000096400368 520622036 /nfs/dbraw/zinc/62/20/36/520622036.db2.gz YBPJYOARZQHDQR-LCYFTJDESA-N 0 0 394.395 3.740 50 30 GHEARN CCOc1ncccc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000033750360 521615374 /nfs/dbraw/zinc/61/53/74/521615374.db2.gz LPMVKVAAKAGPOF-UYRXBGFRSA-N 0 0 380.444 3.518 50 30 GHEARN COc1cc(C(=O)/C=C\c2cc(Br)c(O)c(OC)c2)ccc1O ZINC000033466947 522051727 /nfs/dbraw/zinc/05/17/27/522051727.db2.gz DVZOSNUVMCEGKH-HYXAFXHYSA-N 0 0 379.206 3.774 50 30 GHEARN CN(C)c1nc(N=NCc2ccccc2Cl)nc(NCc2ccccc2)n1 ZINC000004363278 522330614 /nfs/dbraw/zinc/33/06/14/522330614.db2.gz OSBAWPHHCHXQQM-LPYMAVHISA-N 0 0 381.871 3.649 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1 ZINC000019856884 522885608 /nfs/dbraw/zinc/88/56/08/522885608.db2.gz BIWIUQSKGJADSR-VFNWGFHPSA-N 0 0 393.439 3.823 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)[C@@H](C)Oc1ccc(Cl)cc1)NCC2 ZINC000005429276 523020986 /nfs/dbraw/zinc/02/09/86/523020986.db2.gz UHNXCSKBFZCLPD-FDIDITGRSA-N 0 0 387.863 3.880 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 ZINC000102929594 523272238 /nfs/dbraw/zinc/27/22/38/523272238.db2.gz MWZDDONAJKGTTA-HVESIFNPSA-N 0 0 389.835 3.700 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000102537240 523274282 /nfs/dbraw/zinc/27/42/82/523274282.db2.gz OUKMMKFUFWIXAI-GHNGSUTGSA-N 0 0 385.847 3.798 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1 ZINC000016974736 523277812 /nfs/dbraw/zinc/27/78/12/523277812.db2.gz QWWYDAHWUCFKEX-LJQANCHMSA-N 0 0 383.419 3.749 50 30 GHEARN COc1ccc(/C(C)=N\N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000005048712 523362909 /nfs/dbraw/zinc/36/29/09/523362909.db2.gz KYVTYBQHGMDNIU-MTEVNVADSA-N 0 0 387.892 3.903 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)cc1OC ZINC000020759839 523421846 /nfs/dbraw/zinc/42/18/46/523421846.db2.gz HSNXMJIMDXQLDM-NDENLUEZSA-N 0 0 381.428 3.621 50 30 biogenic GHEARN CC[C@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000002297127 523423112 /nfs/dbraw/zinc/42/31/12/523423112.db2.gz ZUYSETILOAOKGJ-HTIXJGPSSA-N 0 0 397.500 3.948 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102873575 523790555 /nfs/dbraw/zinc/79/05/55/523790555.db2.gz VGXMAOKIZFCFRX-GHNGSUTGSA-N 0 0 383.444 3.645 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000100455270 523790821 /nfs/dbraw/zinc/79/08/21/523790821.db2.gz ZRVAEFGZESTGQL-NHFXJNLRSA-N 0 0 379.456 3.878 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)cc1 ZINC000014185968 523994764 /nfs/dbraw/zinc/99/47/64/523994764.db2.gz JVFZVASFZAARDV-LFYBBSHMSA-N 0 0 393.361 3.948 50 30 GHEARN CNC(=O)COc1ccc(/C=C\C(=O)c2oc3ccccc3c2C)cc1OC ZINC000097152253 524074751 /nfs/dbraw/zinc/07/47/51/524074751.db2.gz UYBWJNFFAFTPBZ-NTMALXAHSA-N 0 0 379.412 3.771 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000102532082 524105990 /nfs/dbraw/zinc/10/59/90/524105990.db2.gz NOOQLZDJJVOQJU-YDJIHCHBSA-N 0 0 389.407 3.910 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1ccco1 ZINC000102928308 524801723 /nfs/dbraw/zinc/80/17/23/524801723.db2.gz INUHWNHCYGFNLB-NHFXJNLRSA-N 0 0 389.407 3.910 50 30 GHEARN COc1ccc2cc(/C=C/C(=O)OCC(=O)NC3(C#N)CCCCC3)ccc2c1 ZINC000006654597 525620245 /nfs/dbraw/zinc/62/02/45/525620245.db2.gz ICIJVWUTAOTQFU-UXBLZVDNSA-N 0 0 392.455 3.747 50 30 GHEARN Cc1c(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)sc2cccc(F)c12 ZINC000010683128 525670125 /nfs/dbraw/zinc/67/01/25/525670125.db2.gz KNRUMNPFGXCBQQ-CWTRNNRKSA-N 0 0 376.453 3.949 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2)c1 ZINC000017056631 525785192 /nfs/dbraw/zinc/78/51/92/525785192.db2.gz PIOQRZWBVIACIV-HXUWFJFHSA-N 0 0 386.407 3.873 50 30 GHEARN C[C@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)NC1(C#N)CCCCC1 ZINC000006558630 525879149 /nfs/dbraw/zinc/87/91/49/525879149.db2.gz UOWFXERDCUWWES-PCUGXKRQSA-N 0 0 377.444 3.522 50 30 GHEARN CSc1cc(NNC(=O)[C@H]2CC(=O)N(c3cccc4ccccc43)C2)ncn1 ZINC000328594428 525945447 /nfs/dbraw/zinc/94/54/47/525945447.db2.gz JBSVFTKYTRMXOD-AWEZNQCLSA-N 0 0 393.472 3.688 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000018189803 526268571 /nfs/dbraw/zinc/26/85/71/526268571.db2.gz JBEZLEYZBGDNBQ-DNVCBOLYSA-N 0 0 381.403 3.583 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1 ZINC000018155801 526268633 /nfs/dbraw/zinc/26/86/33/526268633.db2.gz BZQRGOLKGYMUMS-HXUWFJFHSA-N 0 0 388.398 3.999 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)SC1=S ZINC000012343676 526389952 /nfs/dbraw/zinc/38/99/52/526389952.db2.gz VUHODHWVPIWDSZ-YRNVUSSQSA-N 0 0 385.264 3.745 50 30 GHEARN N#CCCn1cc(C(=O)CSc2nnnn2-c2ccccc2)c2ccccc21 ZINC000005652047 526467426 /nfs/dbraw/zinc/46/74/26/526467426.db2.gz IFULNKKCGWWBSF-UHFFFAOYSA-N 0 0 388.456 3.506 50 30 GHEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1ccc(Cl)cc1Cl ZINC000100393526 526516352 /nfs/dbraw/zinc/51/63/52/526516352.db2.gz ANMXEFOUEGTNPV-AANSTMGCSA-N 0 0 384.226 3.574 50 30 GHEARN O=S(=O)(N=C(N=c1[nH]c2ccccc2[nH]1)c1ccccc1)c1ccc(F)cc1 ZINC000012563015 527157703 /nfs/dbraw/zinc/15/77/03/527157703.db2.gz TTWMOGLSSLTSSL-UHFFFAOYSA-N 0 0 394.431 3.950 50 30 GHEARN O=S(=O)(/N=C(\c1ccccc1)N1CCc2ccccc2C1)c1ccccc1 ZINC000017969999 527161212 /nfs/dbraw/zinc/16/12/12/527161212.db2.gz FKJWDKCLBQLOIE-GHVJWSGMSA-N 0 0 376.481 3.880 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2)cc1 ZINC000046130576 570211664 /nfs/dbraw/zinc/21/16/64/570211664.db2.gz MAPGWXJPVFECDF-FQEVSTJZSA-N 0 0 381.476 3.771 50 30 GHEARN Cc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(F)cc(F)c2)cc1C ZINC000046133115 570213400 /nfs/dbraw/zinc/21/34/00/570213400.db2.gz XHHNJHJQEMIDAG-IBGZPJMESA-N 0 0 387.430 3.959 50 30 GHEARN Cc1cccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000709903 570219284 /nfs/dbraw/zinc/21/92/84/570219284.db2.gz LNGGVOLRPROADS-UWJYYQICSA-N 0 0 381.472 3.685 50 30 biogenic GHEARN CCOc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000006047944 570223818 /nfs/dbraw/zinc/22/38/18/570223818.db2.gz JJRQWMJYBCNBHB-LDADJPATSA-N 0 0 397.294 3.550 50 30 GHEARN COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000006052669 570229574 /nfs/dbraw/zinc/22/95/74/570229574.db2.gz NMGNWIHFQFVPFZ-GOSISDBHSA-N 0 0 386.835 3.868 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)SC1=S ZINC000012343666 570236744 /nfs/dbraw/zinc/23/67/44/570236744.db2.gz YZYHGKKYRCXCKF-LFYBBSHMSA-N 0 0 384.276 3.565 50 30 GHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(CCc2ccccc2OC)o1 ZINC000012453128 570237503 /nfs/dbraw/zinc/23/75/03/570237503.db2.gz WPXBKYYPKLPDNE-IEBWSBKVSA-N 0 0 395.503 3.918 50 30 GHEARN C=CCc1ccc(OCC(=O)OCc2nc(-c3ccccc3)no2)c(OC)c1 ZINC000011624150 570239987 /nfs/dbraw/zinc/23/99/87/570239987.db2.gz QNVMBMXAYYZGOH-UHFFFAOYSA-N 0 0 380.400 3.596 50 30 GHEARN CCN(CC)C(=O)CSc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000006107280 570245313 /nfs/dbraw/zinc/24/53/13/570245313.db2.gz JSCMUWMCAIJHHN-UHFFFAOYSA-N 0 0 378.548 3.663 50 30 GHEARN Cc1ccc(C)c(NC(=O)[C@@H](C)N2CCCN(c3ccccc3C#N)CC2)c1 ZINC000048375194 570249207 /nfs/dbraw/zinc/24/92/07/570249207.db2.gz LJBXQHYZUQVAAE-LJQANCHMSA-N 0 0 376.504 3.714 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cnccn1 ZINC000002397643 570252832 /nfs/dbraw/zinc/25/28/32/570252832.db2.gz ZLTAATKHPFKVBO-UHFFFAOYSA-N 0 0 394.504 3.775 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(F)cc2)c1 ZINC000018159268 570254699 /nfs/dbraw/zinc/25/46/99/570254699.db2.gz OJZFYOQNVIPCMN-FQEVSTJZSA-N 0 0 396.462 3.582 50 30 GHEARN CC(C)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1 ZINC000049006176 570257556 /nfs/dbraw/zinc/25/75/56/570257556.db2.gz HUQWGGLKOJDLGQ-UHFFFAOYSA-N 0 0 390.418 3.683 50 30 GHEARN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@@H](C#N)c2ccccc2C)c1 ZINC000001614007 570266015 /nfs/dbraw/zinc/26/60/15/570266015.db2.gz VHZUUYUENRFLOW-SFHVURJKSA-N 0 0 380.444 3.998 50 30 GHEARN N#C[C@@H]1C[C@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@@H]12 ZINC000043191215 570271465 /nfs/dbraw/zinc/27/14/65/570271465.db2.gz VADNURDLRWQUJD-BMGDILEWSA-N 0 0 380.245 3.935 50 30 GHEARN COc1ccc(NC(=O)CN(C)c2ccc(C#N)cn2)cc1Cc1ccccc1 ZINC000049976346 570272939 /nfs/dbraw/zinc/27/29/39/570272939.db2.gz VDVFSJDKSNXAHY-UHFFFAOYSA-N 0 0 386.455 3.628 50 30 GHEARN Cc1cc(-c2nn(C)c(Cl)c2-c2cc(-c3ccc[nH]3)nc(N)c2C#N)no1 ZINC000071751591 570282750 /nfs/dbraw/zinc/28/27/50/570282750.db2.gz XCLYJIJRZCJCKG-UHFFFAOYSA-N 0 0 379.811 3.548 50 30 GHEARN N#Cc1ccsc1NC(=O)COc1ccccc1C(=O)Nc1ccccc1 ZINC000012913664 570291631 /nfs/dbraw/zinc/29/16/31/570291631.db2.gz SZCOZPCVDVRRLW-UHFFFAOYSA-N 0 0 377.425 3.890 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000002757991 570298716 /nfs/dbraw/zinc/29/87/16/570298716.db2.gz HLPMALILYUAEEE-GOSISDBHSA-N 0 0 375.490 3.542 50 30 GHEARN CCCc1ccc(C#N)c(S[C@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)n1 ZINC000000778149 570320464 /nfs/dbraw/zinc/32/04/64/570320464.db2.gz YLENZCFTHVOHOB-SFHVURJKSA-N 0 0 395.484 3.729 50 30 GHEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)C1CC1 ZINC000004892136 570357950 /nfs/dbraw/zinc/35/79/50/570357950.db2.gz IFWOKZHXYDBFOI-UHFFFAOYSA-N 0 0 380.488 3.584 50 30 GHEARN COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(N(C)C)cc2)cc1 ZINC000004909413 570362030 /nfs/dbraw/zinc/36/20/30/570362030.db2.gz TYYYDUMAIAMRJT-VSCUPUTBSA-N 0 0 396.516 3.615 50 30 GHEARN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118913090 570366382 /nfs/dbraw/zinc/36/63/82/570366382.db2.gz UCLVTARKINLGLA-JZYPGELDSA-N 0 0 388.504 3.992 50 30 GHEARN N#Cc1ccc(OC2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)nc1 ZINC000090607611 570383710 /nfs/dbraw/zinc/38/37/10/570383710.db2.gz KTBVAGXOKFISCW-UHFFFAOYSA-N 0 0 390.468 3.760 50 30 GHEARN CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000006385880 570403191 /nfs/dbraw/zinc/40/31/91/570403191.db2.gz PHARRJQOYIVMMD-UHFFFAOYSA-N 0 0 387.436 3.801 50 30 GHEARN O=C(CON=C1CCN(C(=O)Nc2ccccc2)CC1)NC1CCCCCC1 ZINC000025150905 570407329 /nfs/dbraw/zinc/40/73/29/570407329.db2.gz IJBGIRAXJHFKAU-UHFFFAOYSA-N 0 0 386.496 3.526 50 30 GHEARN Cc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(C#N)cc4F)c3)nn12 ZINC000005063514 570409099 /nfs/dbraw/zinc/40/90/99/570409099.db2.gz ZBEBDZFRNRRVPY-UHFFFAOYSA-N 0 0 392.419 3.733 50 30 GHEARN Cc1nc(C#N)c(N2CCC(c3nc(Cc4ccc(Cl)cc4)no3)CC2)o1 ZINC000072238498 570410747 /nfs/dbraw/zinc/41/07/47/570410747.db2.gz SBSITDDFJVETKG-UHFFFAOYSA-N 0 0 383.839 3.866 50 30 GHEARN CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000004846028 570412098 /nfs/dbraw/zinc/41/20/98/570412098.db2.gz ZAVWHGPFHGNZNN-LJQANCHMSA-N 0 0 399.443 3.602 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc1OC ZINC000004915442 570417900 /nfs/dbraw/zinc/41/79/00/570417900.db2.gz WOWLOOQOCPXMGG-DLBZAZTESA-N 0 0 377.440 3.708 50 30 GHEARN CCOc1ccc([C@@H]2c3c(=O)[nH]c(SCC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005997523 570463801 /nfs/dbraw/zinc/46/38/01/570463801.db2.gz CBXJXILURHSSSV-INIZCTEOSA-N 0 0 397.500 3.845 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000006427852 570480013 /nfs/dbraw/zinc/48/00/13/570480013.db2.gz HTZXZYMGACNZQJ-FQEVSTJZSA-N 0 0 379.456 3.918 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000006586397 570484120 /nfs/dbraw/zinc/48/41/20/570484120.db2.gz BNEYZAQHXWQJBL-HNNXBMFYSA-N 0 0 377.444 3.637 50 30 GHEARN C/C(CC(C)C)=N/NC(=S)SCN1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C ZINC000006995729 570499635 /nfs/dbraw/zinc/49/96/35/570499635.db2.gz GOHABDJUFYDGJL-TXQFIYPOSA-N 0 0 383.583 3.785 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1 ZINC000006813725 570541623 /nfs/dbraw/zinc/54/16/23/570541623.db2.gz BZQRGOLKGYMUMS-FQEVSTJZSA-N 0 0 388.398 3.999 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009088013 570548556 /nfs/dbraw/zinc/54/85/56/570548556.db2.gz LQSZHALSVVBQAU-GOSISDBHSA-N 0 0 385.847 3.609 50 30 GHEARN N#C[C@H]1c2ccccc2C=CN1C(=O)c1ccccc1I ZINC000005517410 570624259 /nfs/dbraw/zinc/62/42/59/570624259.db2.gz WMBAFZZPEBZHJL-INIZCTEOSA-N 0 0 386.192 3.983 50 30 GHEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)o2)cc1 ZINC000012418959 570670784 /nfs/dbraw/zinc/67/07/84/570670784.db2.gz NDGQZBCIQIZNGE-INIZCTEOSA-N 0 0 395.415 3.985 50 30 GHEARN Cc1cc(C)n(-c2ccc(C(N)=NOCc3ccccc3C(F)(F)F)cn2)n1 ZINC000058380466 570730201 /nfs/dbraw/zinc/73/02/01/570730201.db2.gz ZHWCPEQRUWRLSA-UHFFFAOYSA-N 0 0 389.381 3.740 50 30 GHEARN Cc1cc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2c2ccccc12 ZINC000005885896 570800960 /nfs/dbraw/zinc/80/09/60/570800960.db2.gz SSEOWKCRWOXCDF-XOBRGWDASA-N 0 0 381.505 3.726 50 30 GHEARN CC(=O)Nc1ccc(NCC(=O)NC2(C#N)CCCCCC2)c(C(F)(F)F)c1 ZINC000032770322 570804435 /nfs/dbraw/zinc/80/44/35/570804435.db2.gz MJHKAZCDJBUCNB-UHFFFAOYSA-N 0 0 396.413 3.808 50 30 GHEARN COc1ccc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000170179059 570809742 /nfs/dbraw/zinc/80/97/42/570809742.db2.gz OJRNFGPVBMYSQR-UHFFFAOYSA-N 0 0 391.496 3.573 50 30 GHEARN CCc1cc(C)cc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)c1 ZINC000004663635 570812754 /nfs/dbraw/zinc/81/27/54/570812754.db2.gz KMLYEHBWRYVMDK-YDZHTSKRSA-N 0 0 380.517 3.758 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231697 570817137 /nfs/dbraw/zinc/81/71/37/570817137.db2.gz RUWDGELFGRJYES-SELCWUDQSA-N 0 0 378.384 3.511 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101231718 570817152 /nfs/dbraw/zinc/81/71/52/570817152.db2.gz JRYOEXBZQLBSTI-SELCWUDQSA-N 0 0 378.384 3.511 50 30 GHEARN CC/C(=N\OC(=O)CC(=O)O/N=C(\CC)c1ccccc1O)c1ccccc1O ZINC000004679347 570825373 /nfs/dbraw/zinc/82/53/73/570825373.db2.gz PZGALUXCVKEGAT-LKNRODPVSA-N 0 0 398.415 3.503 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000101531761 570826464 /nfs/dbraw/zinc/82/64/64/570826464.db2.gz KTRSJSRFICVLMA-RVDMUPIBSA-N 0 0 382.397 3.748 50 30 GHEARN C=CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cc(C)on1 ZINC000044085703 570862364 /nfs/dbraw/zinc/86/23/64/570862364.db2.gz ARVZWZVEFPKDOO-UHFFFAOYSA-N 0 0 384.461 3.772 50 30 GHEARN Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007564504 570884636 /nfs/dbraw/zinc/88/46/36/570884636.db2.gz HOXMSQXRMOGYKE-CQSZACIVSA-N 0 0 389.411 3.757 50 30 GHEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000004039909 570923871 /nfs/dbraw/zinc/92/38/71/570923871.db2.gz SOTZQOZKBZEYBX-LVNJTEGBSA-N 0 0 394.527 3.941 50 30 biogenic GHEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004039916 570923915 /nfs/dbraw/zinc/92/39/15/570923915.db2.gz SOTZQOZKBZEYBX-LLXSPFMISA-N 0 0 394.527 3.941 50 30 biogenic GHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1cccc2ccccc21 ZINC000016671334 570930363 /nfs/dbraw/zinc/93/03/63/570930363.db2.gz RYJCLKOJLWAPJU-MEGCXXLRSA-N 0 0 375.453 3.710 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)nc2ccccc2c1=O ZINC000105921998 570933546 /nfs/dbraw/zinc/93/35/46/570933546.db2.gz VLJKYMNQIYCEPP-XHSDSOJGSA-N 0 0 385.533 3.568 50 30 GHEARN C=CCn1c2nc(-c3cn(CC)nc3C)cc(C(F)F)c2c(=O)[nH]c1=S ZINC000020604808 570951559 /nfs/dbraw/zinc/95/15/59/570951559.db2.gz RKTAJJLJLKRIRL-UHFFFAOYSA-N 0 0 377.420 3.770 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000252429415 570955487 /nfs/dbraw/zinc/95/54/87/570955487.db2.gz LWFDYGDSYZJJJL-UHFFFAOYSA-N 0 0 389.824 3.686 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccccc2Cl)cc1 ZINC000019138560 570958956 /nfs/dbraw/zinc/95/89/56/570958956.db2.gz WHNVHCDOJNDFRZ-ACJLOTCBSA-N 0 0 385.847 3.608 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)Nc1ccc(-n2nncc2C(F)(F)F)cc1 ZINC000072230614 570970715 /nfs/dbraw/zinc/97/07/15/570970715.db2.gz HVOZROATMYZJPW-UHFFFAOYSA-N 0 0 389.337 3.546 50 30 GHEARN CSc1nn(-c2cc(Oc3ccc(C)c(C)c3)nc(SC)n2)c(N)c1C#N ZINC000002182889 570993355 /nfs/dbraw/zinc/99/33/55/570993355.db2.gz ILLLYMIOBLCTQD-UHFFFAOYSA-N 0 0 398.517 3.969 50 30 GHEARN C=CCc1cc([C@@H]2CC(=O)Nc3c2c(C2CC2)nn3C)cc(OCC)c1OC ZINC000065465054 571001232 /nfs/dbraw/zinc/00/12/32/571001232.db2.gz XMBYBXUOYKMBAD-INIZCTEOSA-N 0 0 381.476 3.907 50 30 GHEARN N#CCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)C1CCCCCC1 ZINC000084498040 571019392 /nfs/dbraw/zinc/01/93/92/571019392.db2.gz AOKCZKGMLTXELA-UHFFFAOYSA-N 0 0 396.535 3.846 50 30 GHEARN N#Cc1c(NC(=O)CN(Cc2ccco2)Cc2ccco2)sc2c1CCC2 ZINC000007726175 571024168 /nfs/dbraw/zinc/02/41/68/571024168.db2.gz KAVYXQDVMZZVAK-UHFFFAOYSA-N 0 0 381.457 3.935 50 30 GHEARN COc1ccc2oc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c(C)c2c1 ZINC000007737771 571028151 /nfs/dbraw/zinc/02/81/51/571028151.db2.gz NVOPRPBBLVBHHB-AWEZNQCLSA-N 0 0 384.432 3.638 50 30 GHEARN CC(=[NH+][N-]c1ccc(F)cc1)c1ccc(N2CCN(CCC#N)CC2)c(F)c1 ZINC000022078816 844145706 /nfs/dbraw/zinc/14/57/06/844145706.db2.gz BMSPKMXLTCNRRD-XYGWBWBKSA-N 0 0 383.446 3.837 50 30 GHEARN N#Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)cc1 ZINC000002622505 861431874 /nfs/dbraw/zinc/43/18/74/861431874.db2.gz SZZZDZIPJXFWMH-JOCHJYFZSA-N 0 0 381.435 3.764 50 30 GHEARN NC(=O)CON=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000254623381 861458377 /nfs/dbraw/zinc/45/83/77/861458377.db2.gz JDTMFCYHTJICQB-UHFFFAOYSA-N 0 0 390.439 3.680 50 30 GHEARN C[C@@](C#N)(COc1ccc(F)c(F)c1)NC(=O)c1ccc(OC(F)F)cc1 ZINC000079071950 847276514 /nfs/dbraw/zinc/27/65/14/847276514.db2.gz KOGWGTQAKPJOPF-GOSISDBHSA-N 0 0 382.313 3.657 50 30 GHEARN CCCCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000003171588 862233652 /nfs/dbraw/zinc/23/36/52/862233652.db2.gz MSBNEPKJQXQQJQ-UHFFFAOYSA-N 0 0 392.322 3.885 50 30 GHEARN COc1ccc(CCNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1 ZINC000003318429 862335858 /nfs/dbraw/zinc/33/58/58/862335858.db2.gz XFGCBQBJMGAAEB-UHFFFAOYSA-N 0 0 386.451 3.972 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)c1ccc2ncsc2c1 ZINC000003417490 862395390 /nfs/dbraw/zinc/39/53/90/862395390.db2.gz VMCBPHVOULWRGS-UHFFFAOYSA-N 0 0 383.454 3.707 50 30 GHEARN COc1ccccc1CC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003449454 862422001 /nfs/dbraw/zinc/42/20/01/862422001.db2.gz UGGHTKXLSBBCHR-UHFFFAOYSA-N 0 0 396.497 3.892 50 30 GHEARN CN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)C1(C#N)CCCCC1 ZINC000008157208 856019381 /nfs/dbraw/zinc/01/93/81/856019381.db2.gz MUFKGYKAOVDDQK-IBGZPJMESA-N 0 0 397.519 3.670 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1n[nH]c(-c3cccs3)n1)CCC2 ZINC000008230685 856072077 /nfs/dbraw/zinc/07/20/77/856072077.db2.gz WFKFVWAITLEKQX-UHFFFAOYSA-N 0 0 387.515 3.686 50 30 GHEARN CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1 ZINC000004088949 862773713 /nfs/dbraw/zinc/77/37/13/862773713.db2.gz LLTHFDOHWNEJKW-FYJGNVAPSA-N 0 0 385.489 3.728 50 30 GHEARN Cc1noc(C)c1/C=C/C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000008536035 856252554 /nfs/dbraw/zinc/25/25/54/856252554.db2.gz IIQBSGPGTCRBRS-VAWYXSNFSA-N 0 0 388.489 3.752 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)CCc1c[nH]c3ccccc13)NCC2 ZINC000004090377 862775044 /nfs/dbraw/zinc/77/50/44/862775044.db2.gz SVDVPAVKIFHLPW-MTJSOVHGSA-N 0 0 376.456 3.874 50 30 biogenic GHEARN C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccccc1C#N ZINC000008709290 856324739 /nfs/dbraw/zinc/32/47/39/856324739.db2.gz FIRRICIUYYSIGF-CQSZACIVSA-N 0 0 396.520 3.594 50 30 GHEARN COc1cc(C#N)ccc1OC(=O)Cn1c(=O)sc(C)c1-c1ccc(F)cc1 ZINC000040129774 856673151 /nfs/dbraw/zinc/67/31/51/856673151.db2.gz UMGXPDXHODXALH-UHFFFAOYSA-N 0 0 398.415 3.510 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nncn2C2CC2)c1C#N ZINC000009058051 856738703 /nfs/dbraw/zinc/73/87/03/856738703.db2.gz NDPGORPXJPFFGC-UHFFFAOYSA-N 0 0 384.509 3.749 50 30 GHEARN CC1CCN(C(=O)[C@H]2CCCN(c3oc(-c4ccccc4)nc3C#N)C2)CC1 ZINC000041157767 857182181 /nfs/dbraw/zinc/18/21/81/857182181.db2.gz UYTMZHWGRVWFPL-SFHVURJKSA-N 0 0 378.476 3.688 50 30 GHEARN CCOc1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1 ZINC000009420313 857193105 /nfs/dbraw/zinc/19/31/05/857193105.db2.gz IDOJUKOYQBJFRO-UHFFFAOYSA-N 0 0 390.468 3.708 50 30 GHEARN O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000004312385 862954333 /nfs/dbraw/zinc/95/43/33/862954333.db2.gz MUAJKKIBMBMEDO-QGZVFWFLSA-N 0 0 391.814 3.913 50 30 GHEARN N#CCCSc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000095953413 860717051 /nfs/dbraw/zinc/71/70/51/860717051.db2.gz TWYMHORRUYUCOR-OAHLLOKOSA-N 0 0 383.473 3.776 50 30 GHEARN N#CCc1cccc2c1CCN(C(=O)NC[C@H]1CC[C@@H](c3ccccc3)O1)C2 ZINC000599066798 866576999 /nfs/dbraw/zinc/57/69/99/866576999.db2.gz VHQFALISUPALIB-IRLDBZIGSA-N 0 0 375.472 3.741 50 30 GHEARN COc1ccc2c(c1C)CCCC2=NOC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000252627172 882229944 /nfs/dbraw/zinc/22/99/44/882229944.db2.gz RODYZFXJOWTGBH-UHFFFAOYSA-N 0 0 384.388 3.818 50 30 GHEARN C[C@@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000007876686 879370985 /nfs/dbraw/zinc/37/09/85/879370985.db2.gz VJKIOGWAVJXPIL-LLVKDONJSA-N 0 0 396.501 3.727 50 30 GHEARN O=C(Nc1ccccc1O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000110347644 884845273 /nfs/dbraw/zinc/84/52/73/884845273.db2.gz BZGKRAPRXYPKNS-LLVKDONJSA-N 0 0 383.166 3.525 50 30 GHEARN COC(=O)c1ccc(C=NOCCOc2cccc(Br)c2)cc1 ZINC000263626485 887191607 /nfs/dbraw/zinc/19/16/07/887191607.db2.gz WUWQOAYZUNFYFC-UHFFFAOYSA-N 0 0 378.222 3.665 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C\c1ccc(C(F)(F)F)cc1 ZINC000033504270 893420611 /nfs/dbraw/zinc/42/06/11/893420611.db2.gz LJIIXYBURJBJOW-UTCJRWHESA-N 0 0 380.347 3.834 50 30 GHEARN COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C/c2cccn2C)C3=O)o1 ZINC000217960942 894757161 /nfs/dbraw/zinc/75/71/61/894757161.db2.gz SXYBAADOOAYZCP-VXLYETTFSA-N 0 0 379.368 3.600 50 30 biogenic GHEARN N#Cc1cccnc1N1CCC[C@@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 ZINC000095523417 901636724 /nfs/dbraw/zinc/63/67/24/901636724.db2.gz HIFUFXOALINAAO-HNNXBMFYSA-N 0 0 384.430 3.544 50 30 GHEARN C#CCCCC(=O)N1CCCc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C3)nc21 ZINC000864096731 907565903 /nfs/dbraw/zinc/56/59/03/907565903.db2.gz DEGWPOQTCOIRSN-SFHVURJKSA-N 0 0 397.519 3.889 50 30 GHEARN CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)s1 ZINC000254746753 916956723 /nfs/dbraw/zinc/95/67/23/916956723.db2.gz IFTNTWNASYMHRS-UHFFFAOYSA-N 0 0 393.715 3.867 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)c2ccc(F)cc2)SC1=NN=Cc1ccccc1 ZINC000254792949 917005249 /nfs/dbraw/zinc/00/52/49/917005249.db2.gz KIKVYMBUTJKSDT-LJQANCHMSA-N 0 0 395.459 3.919 50 30 GHEARN N#CC1(NC(=O)CSc2nnc(Nc3ccccc3F)s2)CCCCC1 ZINC000003386633 230830293 /nfs/dbraw/zinc/83/02/93/230830293.db2.gz KMQFZSXKXBEXDW-UHFFFAOYSA-N 0 0 391.497 3.856 50 30 GHEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(Cl)cc2Cl)C1=O ZINC000004724213 206227312 /nfs/dbraw/zinc/22/73/12/206227312.db2.gz SZLJUVYODBHNJE-LJQANCHMSA-N 0 0 376.239 3.987 50 30 GHEARN C#CCOc1c(I)cc(CNc2ccccc2)cc1OC ZINC000004676910 206227563 /nfs/dbraw/zinc/22/75/63/206227563.db2.gz HSBYIDIQRITFHC-UHFFFAOYSA-N 0 0 393.224 3.924 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@@H](Cc1ccccc1)C(C)=O ZINC000010237923 206245220 /nfs/dbraw/zinc/24/52/20/206245220.db2.gz AXRABMGJDAKVKZ-IBGZPJMESA-N 0 0 393.512 3.631 50 30 GHEARN C=CCN(Cc1ccc(F)cc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000012796048 206245374 /nfs/dbraw/zinc/24/53/74/206245374.db2.gz XJEFELQFTFZPDW-UHFFFAOYSA-N 0 0 396.871 3.814 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc([N+](=O)[O-])o3)c2)c1 ZINC000012939242 206245455 /nfs/dbraw/zinc/24/54/55/206245455.db2.gz IBWMUZUZIBEEHG-UHFFFAOYSA-N 0 0 390.351 3.627 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC ZINC000012855423 206245765 /nfs/dbraw/zinc/24/57/65/206245765.db2.gz PKWXCVJAXNTIFF-UHFFFAOYSA-N 0 0 382.279 3.839 50 30 GHEARN C=CCC(CC=C)(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccccc1 ZINC000000647064 206247554 /nfs/dbraw/zinc/24/75/54/206247554.db2.gz WREQMGBGQGKGQB-UHFFFAOYSA-N 0 0 384.501 3.971 50 30 GHEARN C#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C#C)c2)C3=O)c1 ZINC000000808589 206248632 /nfs/dbraw/zinc/24/86/32/206248632.db2.gz IPCKIBFFFNWETL-UHFFFAOYSA-N 0 0 390.398 3.702 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O ZINC000000979784 206249062 /nfs/dbraw/zinc/24/90/62/206249062.db2.gz NSNFTQDCDVEBCP-NTEUORMPSA-N 0 0 380.263 3.906 50 30 GHEARN C=CCN1C(=O)[C@](O)(c2c[nH]c3ccccc32)c2cc(Br)ccc21 ZINC000002227873 206249644 /nfs/dbraw/zinc/24/96/44/206249644.db2.gz YNTNGPAHNXHCCJ-LJQANCHMSA-N 0 0 383.245 3.699 50 30 GHEARN C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1 ZINC000018405642 206251452 /nfs/dbraw/zinc/25/14/52/206251452.db2.gz PNWYENKGPQSKNX-CYBMUJFWSA-N 0 0 390.472 3.616 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2cc(C)nn2-c2ccccc2)c(OC)c1 ZINC000018192588 206251475 /nfs/dbraw/zinc/25/14/75/206251475.db2.gz YZSGLJQJRRXDCC-UHFFFAOYSA-N 0 0 377.444 3.935 50 30 GHEARN C=CCn1cc(C[NH+]2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)cn1 ZINC000082147037 206297161 /nfs/dbraw/zinc/29/71/61/206297161.db2.gz PIKUTUSAGONHQY-UHFFFAOYSA-N 0 0 391.471 3.721 50 30 GHEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCc1ccccc1Cl ZINC000000657725 206312815 /nfs/dbraw/zinc/31/28/15/206312815.db2.gz PFQLVSDEENVTET-DNTJNYDQSA-N 0 0 384.288 3.748 50 30 GHEARN CNC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000000980729 206339002 /nfs/dbraw/zinc/33/90/02/206339002.db2.gz OGLQRQKNTUIMIQ-GIJQJNRQSA-N 0 0 380.882 3.827 50 30 GHEARN CCc1ccc(N=C2NC(=O)C[C@H](C(=O)Nc3ccc(Cl)c(F)c3)N2)cc1 ZINC000001076801 206349439 /nfs/dbraw/zinc/34/94/39/206349439.db2.gz KWLCMUQKHUGHQU-MRXNPFEDSA-N 0 0 388.830 3.986 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2cccc3cccnc32)c1C#N ZINC000001079398 206349804 /nfs/dbraw/zinc/34/98/04/206349804.db2.gz PGKZHQFMAPOIQN-UHFFFAOYSA-N 0 0 378.457 3.687 50 30 GHEARN CN(C)c1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br ZINC000001216245 206368317 /nfs/dbraw/zinc/36/83/17/206368317.db2.gz UVHSOSXBSXPTPK-WOJGMQOQSA-N 0 0 377.311 3.836 50 30 GHEARN Cc1ccccc1[C@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000001213053 206368515 /nfs/dbraw/zinc/36/85/15/206368515.db2.gz YBWJKNMEAIFMLO-KKSFZXQISA-N 0 0 381.472 3.685 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc21 ZINC000002057132 206397092 /nfs/dbraw/zinc/39/70/92/206397092.db2.gz HUUFUAJGOULUSQ-QFIPXVFZSA-N 0 0 391.467 3.997 50 30 GHEARN CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2)cc1 ZINC000002521714 206420791 /nfs/dbraw/zinc/42/07/91/206420791.db2.gz ZMEKVSDCYIUXJY-HZHRSRAPSA-N 0 0 399.516 3.903 50 30 GHEARN Cc1ccc(S(=O)(=O)O[C@H](c2ccccc2Cl)C(F)(F)[N+](=O)[O-])cc1 ZINC000003466593 206482942 /nfs/dbraw/zinc/48/29/42/206482942.db2.gz ZAUXRIQEYKHZSC-CQSZACIVSA-N 0 0 391.779 3.965 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2cccc([N+](=O)[O-])c2)S/C1=N/N=C/c1ccccc1 ZINC000004159516 206504908 /nfs/dbraw/zinc/50/49/08/206504908.db2.gz BKZFMBMQUXIXOJ-FOWJPOPOSA-N 0 0 394.456 3.657 50 30 GHEARN CC1=C(C#N)C(=O)N(CCCO)C(=O)C1=NNc1cccc(C(F)(F)F)c1 ZINC000004714845 206547338 /nfs/dbraw/zinc/54/73/38/206547338.db2.gz OHQZSFSOLMNDEV-GHVJWSGMSA-N 0 0 380.326 3.551 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2)cc1 ZINC000006819579 206683602 /nfs/dbraw/zinc/68/36/02/206683602.db2.gz NZTJOYZPOWEGPD-QFBILLFUSA-N 0 0 377.440 3.708 50 30 GHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3cccnc3)sc2C1 ZINC000010002802 206805837 /nfs/dbraw/zinc/80/58/37/206805837.db2.gz NQCGRTYBWTYAPD-CQSZACIVSA-N 0 0 397.500 3.961 50 30 GHEARN CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(F)cc2)S1 ZINC000018209093 207095569 /nfs/dbraw/zinc/09/55/69/207095569.db2.gz XJSNDYSSXHTIMG-YPKZHZFPSA-N 0 0 385.464 3.777 50 30 GHEARN Cc1nc2ccccc2nc1[C@H]1c2c(=O)[nH][nH]c2NC2=C1C(=O)CC(C)(C)C2 ZINC000018200369 207095643 /nfs/dbraw/zinc/09/56/43/207095643.db2.gz TYPKYOFQIHMDFH-MRXNPFEDSA-N 0 0 375.432 3.568 50 30 GHEARN COc1ccc(OC)c([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1 ZINC000018196791 207096117 /nfs/dbraw/zinc/09/61/17/207096117.db2.gz WEGKXGFBFPDQFS-NRFANRHFSA-N 0 0 379.412 3.997 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2cccc(C)c2C)CC1 ZINC000019680670 207149220 /nfs/dbraw/zinc/14/92/20/207149220.db2.gz BXDAXVWLGSADFW-UHFFFAOYSA-N 0 0 388.471 3.830 50 30 GHEARN COc1cccc([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)c1OC ZINC000020150183 207180095 /nfs/dbraw/zinc/18/00/95/207180095.db2.gz YPJUWVZRCKVXOR-LLVKDONJSA-N 0 0 394.456 3.550 50 30 GHEARN COc1cccc([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)c1OC ZINC000020150182 207180361 /nfs/dbraw/zinc/18/03/61/207180361.db2.gz YPJUWVZRCKVXOR-NSHDSACASA-N 0 0 394.456 3.550 50 30 GHEARN N#C[C@@](c1ccccc1F)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020405230 207191675 /nfs/dbraw/zinc/19/16/75/207191675.db2.gz QYENNOPLSHJLEI-QGZVFWFLSA-N 0 0 399.775 3.992 50 30 GHEARN N#Cc1c(SCC(=O)N2CCCC2)nc(N2CCCCC2)c2c1CCCC2 ZINC000020589152 207205045 /nfs/dbraw/zinc/20/50/45/207205045.db2.gz NYHZKXYQXQGLCT-UHFFFAOYSA-N 0 0 384.549 3.537 50 30 GHEARN N#Cc1ccc(NC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCC2)cc1Cl ZINC000020989057 207222093 /nfs/dbraw/zinc/22/20/93/207222093.db2.gz OFXHRIOVGCJZST-UHFFFAOYSA-N 0 0 392.846 3.900 50 30 GHEARN CCCC(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1 ZINC000021799662 207238369 /nfs/dbraw/zinc/23/83/69/207238369.db2.gz LGQDDTVZYVKPBL-CMDGGOBGSA-N 0 0 384.867 3.819 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)cn1 ZINC000077340635 208038860 /nfs/dbraw/zinc/03/88/60/208038860.db2.gz UWNWABSIPJDBQM-MRXNPFEDSA-N 0 0 375.407 3.502 50 30 GHEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000096345986 208310666 /nfs/dbraw/zinc/31/06/66/208310666.db2.gz KNDZVZRGLBDYCA-RTWAWAEBSA-N 0 0 399.498 3.577 50 30 GHEARN COc1cc(/C=C\C(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OC ZINC000096576429 208317820 /nfs/dbraw/zinc/31/78/20/208317820.db2.gz YRCWBXAHSVKPCP-FPLPWBNLSA-N 0 0 384.457 3.786 50 30 GHEARN N#Cc1ccc(-n2nccc2NC(=O)Cc2ccc(F)c(Br)c2)cc1 ZINC000112831753 208453935 /nfs/dbraw/zinc/45/39/35/208453935.db2.gz PEETXETXEHIDRL-UHFFFAOYSA-N 0 0 399.223 3.827 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OCC)cc2)nc2ccccc2c1=O ZINC000003363111 208512054 /nfs/dbraw/zinc/51/20/54/208512054.db2.gz YFEYUHNCGQKUQD-UHFFFAOYSA-N 0 0 380.469 3.956 50 30 GHEARN C[C@@H](OC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005616264 208672898 /nfs/dbraw/zinc/67/28/98/208672898.db2.gz DYRFGEGLLBVUKQ-CYBMUJFWSA-N 0 0 384.819 3.745 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100909932 208708882 /nfs/dbraw/zinc/70/88/82/208708882.db2.gz QLBFODXDSOCFCN-VZCXRCSSSA-N 0 0 386.860 3.748 50 30 GHEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O ZINC000217664228 533123055 /nfs/dbraw/zinc/12/30/55/533123055.db2.gz LJLZVCYPXBRPLP-ZDUSSCGKSA-N 0 0 396.395 3.719 50 30 biogenic GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1cccnc1 ZINC000002911409 208865754 /nfs/dbraw/zinc/86/57/54/208865754.db2.gz REVLUXUPUGGNHX-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C[C@@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1 ZINC000016319527 221360955 /nfs/dbraw/zinc/36/09/55/221360955.db2.gz YHRSDVQAPUNFPY-TXEJJXNPSA-N 0 0 392.253 3.501 50 30 GHEARN N#Cc1cccnc1N1CCC(NC(=O)c2csc(-c3cccs3)n2)CC1 ZINC000082136897 136174034 /nfs/dbraw/zinc/17/40/34/136174034.db2.gz BHDZKDMACLIIQL-UHFFFAOYSA-N 0 0 395.513 3.537 50 30 GHEARN Cc1ccnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1 ZINC000100693272 136189168 /nfs/dbraw/zinc/18/91/68/136189168.db2.gz SMUWYDRISHVMJT-UHFFFAOYSA-N 0 0 382.471 3.698 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OC)c(Br)c2)C1=O ZINC000096470655 518264046 /nfs/dbraw/zinc/26/40/46/518264046.db2.gz YGOLRWFFWADYET-XFFZJAGNSA-N 0 0 386.654 3.781 50 30 GHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1OCC ZINC000065331129 518331522 /nfs/dbraw/zinc/33/15/22/518331522.db2.gz YTNQDYJMWRDMAX-GOSISDBHSA-N 0 0 387.439 3.757 50 30 GHEARN C=CCN(Cc1ccc(Br)s1)C(=O)COc1ccccc1C#N ZINC000008036796 518777279 /nfs/dbraw/zinc/77/72/79/518777279.db2.gz DECBSYAWZBRZOD-UHFFFAOYSA-N 0 0 391.290 3.976 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(Cl)ccc1-n1cnnn1 ZINC000058779187 518779805 /nfs/dbraw/zinc/77/98/05/518779805.db2.gz WNSHMVFMYLUPNT-UHFFFAOYSA-N 0 0 394.287 3.859 50 30 GHEARN C=CCN(Cc1ccc(F)cc1)C(=O)c1cn(CC)c2nc(C)ccc2c1=O ZINC000055283958 518782282 /nfs/dbraw/zinc/78/22/82/518782282.db2.gz CKSDMGJQZOTYDP-UHFFFAOYSA-N 0 0 379.435 3.692 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)OCc3ccccc3C(F)(F)F)cc2C1=O ZINC000032670080 518850293 /nfs/dbraw/zinc/85/02/93/518850293.db2.gz WUPJJEHIINEJTM-UHFFFAOYSA-N 0 0 389.329 3.844 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)OCc3cccc(C(F)(F)F)c3)cc2C1=O ZINC000032670078 518851370 /nfs/dbraw/zinc/85/13/70/518851370.db2.gz KUCCCJYDFWBBNI-UHFFFAOYSA-N 0 0 389.329 3.844 50 30 GHEARN C=CCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 ZINC000002798611 518885838 /nfs/dbraw/zinc/88/58/38/518885838.db2.gz BLWGRRWKPQCQNR-UHFFFAOYSA-N 0 0 397.422 3.955 50 30 GHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccccc1OCCCC ZINC000046017861 519079949 /nfs/dbraw/zinc/07/99/49/519079949.db2.gz PLJPXANKNOMPPH-HNNXBMFYSA-N 0 0 399.516 3.711 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C)C(C(=O)OCC)=C(C)N2 ZINC000009569613 519080623 /nfs/dbraw/zinc/08/06/23/519080623.db2.gz TYWBKMRYCXBOQP-MRXNPFEDSA-N 0 0 397.500 3.751 50 30 GHEARN C=CCc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(OC)c1OCC ZINC000032115659 519125917 /nfs/dbraw/zinc/12/59/17/519125917.db2.gz LWLRZISKKGZLIS-CFRMEGHHSA-N 0 0 394.475 3.990 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 ZINC000006785654 519172868 /nfs/dbraw/zinc/17/28/68/519172868.db2.gz HUQUDWCOEULIAU-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1cc(C)c(C)cc1Br ZINC000012851238 519172887 /nfs/dbraw/zinc/17/28/87/519172887.db2.gz HNDLEPUEFOOSBI-UHFFFAOYSA-N 0 0 395.326 3.883 50 30 GHEARN C=CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1cccnc1 ZINC000010558900 519233080 /nfs/dbraw/zinc/23/30/80/519233080.db2.gz YCPYMDNTCGKLSE-UHFFFAOYSA-N 0 0 389.484 3.993 50 30 GHEARN C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1C1CCCCC1 ZINC000007006565 519234818 /nfs/dbraw/zinc/23/48/18/519234818.db2.gz VIRFGLXBBUYGDU-UHFFFAOYSA-N 0 0 382.489 3.858 50 30 GHEARN C=CCn1c(SCc2c(C)noc2C)nnc1[C@@H]1COc2ccccc2O1 ZINC000004195359 519237403 /nfs/dbraw/zinc/23/74/03/519237403.db2.gz TYQNXYVZANKAGG-KRWDZBQOSA-N 0 0 384.461 3.874 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000007171896 519256525 /nfs/dbraw/zinc/25/65/25/519256525.db2.gz UEPIZMBFHIYELD-CQSZACIVSA-N 0 0 395.488 3.654 50 30 GHEARN C=C[C@@H]1CC[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)C1 ZINC000027533543 519295391 /nfs/dbraw/zinc/29/53/91/519295391.db2.gz SWZMKGKUWRUWCG-QIJUGHKUSA-N 0 0 385.529 3.902 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2[C@@H]1c1ccccc1 ZINC000005348014 519368959 /nfs/dbraw/zinc/36/89/59/519368959.db2.gz VQWMAWPWLOAWPL-GOSISDBHSA-N 0 0 383.411 3.574 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1 ZINC000007645614 519828938 /nfs/dbraw/zinc/82/89/38/519828938.db2.gz STILCYWDIAYLMT-QHCPKHFHSA-N 0 0 378.472 3.806 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000078800620 520537586 /nfs/dbraw/zinc/53/75/86/520537586.db2.gz AIDDYQIJZQNJSQ-QGOAFFKASA-N 0 0 395.411 3.531 50 30 GHEARN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000004626404 521026519 /nfs/dbraw/zinc/02/65/19/521026519.db2.gz NNECHDCPOBFQHY-DNVCBOLYSA-N 0 0 387.476 3.974 50 30 GHEARN CCOC(=O)c1c(C)oc2c1/C(=C/NC[C@@H]1CCCO1)C(=O)c1ccccc1-2 ZINC000100429789 521400260 /nfs/dbraw/zinc/40/02/60/521400260.db2.gz NSZUXCORWBQNJQ-VMOJBDSFSA-N 0 0 381.428 3.738 50 30 GHEARN CCCN(CCC#N)C(=O)c1nc(Cc2ccccc2)n(-c2ccc(C)cc2)n1 ZINC000034911168 521627981 /nfs/dbraw/zinc/62/79/81/521627981.db2.gz KQOLZJAUIUPKBA-UHFFFAOYSA-N 0 0 387.487 3.932 50 30 GHEARN N#CC1(c2ccccc2)CCN(C(=O)c2ccc(O[C@@H]3CCSC3)nc2)CC1 ZINC000225717142 534577681 /nfs/dbraw/zinc/57/76/81/534577681.db2.gz MRTJXGFSITZZKL-LJQANCHMSA-N 0 0 393.512 3.663 50 30 GHEARN COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)ccc1OCC#N ZINC000007350183 521941653 /nfs/dbraw/zinc/94/16/53/521941653.db2.gz VQUNPRDBRCVWPE-VQHVLOKHSA-N 0 0 376.412 3.620 50 30 GHEARN COc1cc(CN=NC(=S)Nc2ccccc2)cc(Br)c1O ZINC000005329669 521987205 /nfs/dbraw/zinc/98/72/05/521987205.db2.gz ZGSCMWJWYZRLKW-RQZCQDPDSA-N 0 0 380.267 3.895 50 30 GHEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 ZINC000002623103 522671502 /nfs/dbraw/zinc/67/15/02/522671502.db2.gz MQWWWQIFEUTDKF-UHFFFAOYSA-N 0 0 395.463 3.538 50 30 GHEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 ZINC000001436656 522893207 /nfs/dbraw/zinc/89/32/07/522893207.db2.gz SFZMBCNQVCCUET-IBGZPJMESA-N 0 0 392.430 3.780 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(C)cc1 ZINC000027533224 522893461 /nfs/dbraw/zinc/89/34/61/522893461.db2.gz HMLAFVUZGHWFIK-FXAWDEMLSA-N 0 0 389.451 3.853 50 30 GHEARN COCc1cc(C)nc(N=NCc2cc(Br)ccc2OC)c1C#N ZINC000005128109 522917266 /nfs/dbraw/zinc/91/72/66/522917266.db2.gz QMPDFKKWIJKTSG-AWQFTUOYSA-N 0 0 389.253 3.625 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 ZINC000102798578 523273341 /nfs/dbraw/zinc/27/33/41/523273341.db2.gz XOYOQMQZCWWGJI-YDJIHCHBSA-N 0 0 379.456 3.762 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1 ZINC000004312038 523285871 /nfs/dbraw/zinc/28/58/71/523285871.db2.gz JRXGVUXHYJFGDC-MRXNPFEDSA-N 0 0 375.421 3.502 50 30 GHEARN COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(OC)c1OC ZINC000015015944 523427761 /nfs/dbraw/zinc/42/77/61/523427761.db2.gz BHVCUNORKZKSTE-GDNBJRDFSA-N 0 0 388.420 3.743 50 30 GHEARN COc1ccc(CN=Nc2ncnc3c4cc(C)ccc4[nH]c32)c(OC)c1OC ZINC000013598596 523449392 /nfs/dbraw/zinc/44/93/92/523449392.db2.gz SSHLIUVVIXYWEZ-YSURURNPSA-N 0 0 391.431 3.891 50 30 GHEARN COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000033926785 523452988 /nfs/dbraw/zinc/45/29/88/523452988.db2.gz YSKGVOSSUCOWQS-SSDVNMTOSA-N 0 0 399.472 3.505 50 30 GHEARN COc1ccc(C(C)=O)cc1COC(=O)C=Cc1ccc(OCC#N)c(OC)c1 ZINC000006602608 523792300 /nfs/dbraw/zinc/79/23/00/523792300.db2.gz CDKHRQVBZCGTCR-WEVVVXLNSA-N 0 0 395.411 3.565 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccccc1 ZINC000017246312 523793052 /nfs/dbraw/zinc/79/30/52/523793052.db2.gz TYSKUYNPEINJSL-HXUWFJFHSA-N 0 0 395.455 3.699 50 30 GHEARN CCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000032575583 524010660 /nfs/dbraw/zinc/01/06/60/524010660.db2.gz KBJNFCJIECYQQW-MTJSOVHGSA-N 0 0 388.880 3.605 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102497712 524033530 /nfs/dbraw/zinc/03/35/30/524033530.db2.gz PFMUDPMODDBDTL-CGZQDKKZSA-N 0 0 397.496 3.911 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000018101653 524034380 /nfs/dbraw/zinc/03/43/80/524034380.db2.gz DWLODPFLPZXPQR-IDGGIGOKSA-N 0 0 382.287 3.994 50 30 GHEARN COc1cccc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)c1OC(F)F ZINC000096920178 525770337 /nfs/dbraw/zinc/77/03/37/525770337.db2.gz YCYUZQYSFIIDEI-ALCCZGGFSA-N 0 0 375.327 3.524 50 30 GHEARN Cc1ccc(-c2nn3c(SCC#N)nc4ccc(Cl)cc4c3nc2=O)cc1 ZINC000095469500 525843489 /nfs/dbraw/zinc/84/34/89/525843489.db2.gz YIPNSJJJHBBINV-UHFFFAOYSA-N 0 0 393.859 3.882 50 30 GHEARN C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NC1(C#N)CCCCC1 ZINC000006549751 526001072 /nfs/dbraw/zinc/00/10/72/526001072.db2.gz JBPOUXZKZZLLHZ-HNNXBMFYSA-N 0 0 395.532 3.968 50 30 GHEARN C[C@@H](Sc1ncnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036033979 526006297 /nfs/dbraw/zinc/00/62/97/526006297.db2.gz LBYNGHNWZSXIOA-CCOVPTLTSA-N 0 0 393.516 3.725 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)o1 ZINC000017748620 526023529 /nfs/dbraw/zinc/02/35/29/526023529.db2.gz JLQSOVLQISUCOC-IBGZPJMESA-N 0 0 392.386 3.901 50 30 GHEARN Fc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1 ZINC000019799783 526324721 /nfs/dbraw/zinc/32/47/21/526324721.db2.gz TZLWFTIOHJWNHS-FYJGNVAPSA-N 0 0 376.273 3.740 50 30 GHEARN Cc1nnc(N=NCc2cc(Cl)cc(Cl)c2OCc2ccccc2)n1N ZINC000004725115 526352477 /nfs/dbraw/zinc/35/24/77/526352477.db2.gz JGTCBLVIHVMDGY-ZVBGSRNCSA-N 0 0 391.262 3.632 50 30 GHEARN C=CCN(Cn1c(=O)sc2ccccc21)Cn1c(=O)sc2ccccc21 ZINC000025558485 526383914 /nfs/dbraw/zinc/38/39/14/526383914.db2.gz IOOCAMFUKSCXIX-UHFFFAOYSA-N 0 0 383.498 3.543 50 30 GHEARN C=C(Br)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 ZINC000058369661 526428778 /nfs/dbraw/zinc/42/87/78/526428778.db2.gz FMSBOCAIWKYHJL-GFCCVEGCSA-N 0 0 381.295 3.576 50 30 GHEARN CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(OCC#N)cc2)cc1 ZINC000023149793 526766992 /nfs/dbraw/zinc/76/69/92/526766992.db2.gz WMVYIAXSVOBVTL-UHFFFAOYSA-N 0 0 379.460 3.645 50 30 GHEARN N=C(NN=Cc1c(O)ccc2ccccc21)NN=Cc1c(O)ccc2ccccc21 ZINC000072370084 526825131 /nfs/dbraw/zinc/82/51/31/526825131.db2.gz VDECSRBUSSVHBG-BKHCZYBLSA-N 0 0 397.438 3.886 50 30 GHEARN Cc1onc(-c2ccccc2Cl)c1C(=O)ONC(=N)c1ccc2c(c1)OCO2 ZINC000004322425 526849955 /nfs/dbraw/zinc/84/99/55/526849955.db2.gz VYTUHDRNUQJZOZ-UHFFFAOYSA-N 0 0 399.790 3.509 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccccc1 ZINC000102878893 526953645 /nfs/dbraw/zinc/95/36/45/526953645.db2.gz YUIHLWNLWYYZRY-SQMUXHPUSA-N 0 0 397.858 3.941 50 30 GHEARN O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 ZINC000100129363 527181022 /nfs/dbraw/zinc/18/10/22/527181022.db2.gz KEUXLWIQTBTHBJ-WMLDXEAASA-N 0 0 394.858 3.815 50 30 GHEARN O=C1NC(=NN=Cc2cccc([N+](=O)[O-])c2)SC1Cc1ccccc1[N+](=O)[O-] ZINC000009359399 527385138 /nfs/dbraw/zinc/38/51/38/527385138.db2.gz PKGFZIGMOSHTTC-ZNBBLSJYSA-N 0 0 399.388 3.508 50 30 GHEARN Cn1ncc(/N=C/c2cccc([N+](=O)[O-])c2)c1C(=O)Nc1cccc(Cl)c1 ZINC000000726743 570221148 /nfs/dbraw/zinc/22/11/48/570221148.db2.gz AESBAKBTGHVYCP-KEBDBYFISA-N 0 0 383.795 3.985 50 30 GHEARN O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(C#Cc2cccs2)c1 ZINC000013002910 570239828 /nfs/dbraw/zinc/23/98/28/570239828.db2.gz AFDGXUQQXOKPSB-UHFFFAOYSA-N 0 0 399.475 3.956 50 30 GHEARN C=CCn1c2sc3c(c2c2nc(-c4cccs4)nn2c1=O)CC(C)(C)OC3 ZINC000013685986 570241878 /nfs/dbraw/zinc/24/18/78/570241878.db2.gz PLHTZPCAVJPJCH-UHFFFAOYSA-N 0 0 398.513 3.872 50 30 GHEARN C#CCN(C(=O)c1csc(-c2ccc(C)cc2)n1)S(=O)(=O)c1ccccc1 ZINC000048365687 570245941 /nfs/dbraw/zinc/24/59/41/570245941.db2.gz VDLWXGIKOIVAPT-UHFFFAOYSA-N 0 0 396.493 3.583 50 30 GHEARN C[NH+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(Cl)cc3c1OCOC3)O2 ZINC000020589730 570269215 /nfs/dbraw/zinc/26/92/15/570269215.db2.gz OUWKHKZIVSJMMU-IDUWFGFVSA-N 0 0 387.819 3.590 50 30 GHEARN COc1cc(NC=C2C(=O)CC(C)(C)CC2=O)c(OC)cc1Br ZINC000002561609 570290927 /nfs/dbraw/zinc/29/09/27/570290927.db2.gz DVMGOOOZHXVBEP-UHFFFAOYSA-N 0 0 382.254 3.720 50 30 GHEARN C=CCNC(=O)c1ccccc1NC(=O)/C=C/c1c(Cl)nc2ccccn21 ZINC000027391772 570308074 /nfs/dbraw/zinc/30/80/74/570308074.db2.gz SKTIJYXGRSZVFS-ZHACJKMWSA-N 0 0 380.835 3.555 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000004889385 570356697 /nfs/dbraw/zinc/35/66/97/570356697.db2.gz NHBUHMQPMQFPJT-JQVZWICHSA-N 0 0 380.517 3.915 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000004935780 570373921 /nfs/dbraw/zinc/37/39/21/570373921.db2.gz YLJGWZUYNXTAHG-PYQFKKROSA-N 0 0 383.473 3.558 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1)S(C)(=O)=O ZINC000002876805 570395527 /nfs/dbraw/zinc/39/55/27/570395527.db2.gz GWMMYRHVSOXPSG-UHFFFAOYSA-N 0 0 394.880 3.553 50 30 GHEARN CCCc1ccc(C#N)c(S[C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2=O)n1 ZINC000100587648 570405613 /nfs/dbraw/zinc/40/56/13/570405613.db2.gz YLENZCFTHVOHOB-GOSISDBHSA-N 0 0 395.484 3.729 50 30 GHEARN COc1ccc(C[C@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000005214337 570431491 /nfs/dbraw/zinc/43/14/91/570431491.db2.gz ZDVUJQLOGKMRJM-ORWNMUSCSA-N 0 0 387.892 3.903 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 ZINC000005445495 570439855 /nfs/dbraw/zinc/43/98/55/570439855.db2.gz VWABZKYGVNYYPF-OAHLLOKOSA-N 0 0 390.208 3.796 50 30 GHEARN N#Cc1oc2ccccc2c1NC(=O)CSc1nnc2[nH]c3ccccc3n21 ZINC000006506821 570460019 /nfs/dbraw/zinc/46/00/19/570460019.db2.gz MXWXVNZAKFYBNV-UHFFFAOYSA-N 0 0 388.412 3.559 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923840 570462005 /nfs/dbraw/zinc/46/20/05/570462005.db2.gz FMXOUYJQQQQIAA-HNNXBMFYSA-N 0 0 396.516 3.868 50 30 GHEARN O=C(On1c(=O)c2ccccc2nc1-c1ccccc1F)c1ccc(F)cc1 ZINC000005199940 570501116 /nfs/dbraw/zinc/50/11/16/570501116.db2.gz WFJJYTOCXMHYJZ-UHFFFAOYSA-N 0 0 378.334 3.611 50 30 GHEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000006661590 570525212 /nfs/dbraw/zinc/52/52/12/570525212.db2.gz IWMAJJICFKDNMW-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN N#Cc1ccc(C(=O)NCc2ccc3c(c2)N(C(=O)c2ccccc2)CC3)cc1 ZINC000064775760 570542827 /nfs/dbraw/zinc/54/28/27/570542827.db2.gz MAILQDREJGAWAR-UHFFFAOYSA-N 0 0 381.435 3.691 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1 ZINC000008996174 570545863 /nfs/dbraw/zinc/54/58/63/570545863.db2.gz VJBQULZMVJQNJA-IBGZPJMESA-N 0 0 375.424 3.827 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccc(OC(F)(F)F)cc1)NCC2 ZINC000005323504 570559050 /nfs/dbraw/zinc/55/90/50/570559050.db2.gz XJILLCMQPQNJRK-WJDWOHSUSA-N 0 0 393.361 3.972 50 30 GHEARN COc1cc2c(cc1OC)[C@@H](C)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352754 570559820 /nfs/dbraw/zinc/55/98/20/570559820.db2.gz YSLFRXWRSOCJBP-CYBMUJFWSA-N 0 0 399.878 3.787 50 30 GHEARN COc1ccc([C@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004331384 570575277 /nfs/dbraw/zinc/57/52/77/570575277.db2.gz SMUPDCFOKKKTKW-OAHLLOKOSA-N 0 0 396.516 3.990 50 30 GHEARN N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000044827494 570634097 /nfs/dbraw/zinc/63/40/97/570634097.db2.gz GAJIRMRBWZGLEW-KGENOOAVSA-N 0 0 394.372 3.966 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OC(F)F)cc2)cc1 ZINC000005228474 570660769 /nfs/dbraw/zinc/66/07/69/570660769.db2.gz FGMJAYBBCWIQQU-UHFFFAOYSA-N 0 0 388.370 3.700 50 30 GHEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)o2)cc1C ZINC000033027211 570663925 /nfs/dbraw/zinc/66/39/25/570663925.db2.gz LUDCAHAPABRQBI-UHFFFAOYSA-N 0 0 392.459 3.754 50 30 GHEARN COc1ccc(OCc2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)o2)cc1 ZINC000012418962 570670862 /nfs/dbraw/zinc/67/08/62/570670862.db2.gz NDGQZBCIQIZNGE-MRXNPFEDSA-N 0 0 395.415 3.985 50 30 GHEARN O=C1Nc2ccccc2/C1=C1/S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O ZINC000006927934 570708524 /nfs/dbraw/zinc/70/85/24/570708524.db2.gz COZIJLRKLIEGSR-YPKPFQOOSA-N 0 0 389.358 3.919 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 ZINC000011181676 570735838 /nfs/dbraw/zinc/73/58/38/570735838.db2.gz HXECGONFWVAFID-AWEZNQCLSA-N 0 0 375.384 3.810 50 30 GHEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@@]12C#N ZINC000013154434 570749278 /nfs/dbraw/zinc/74/92/78/570749278.db2.gz XJNIDPXCCOSCQA-WDSOQIARSA-N 0 0 397.573 3.785 50 30 GHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005931338 570805046 /nfs/dbraw/zinc/80/50/46/570805046.db2.gz VCJHGHDMRXMNPP-ABAIWWIYSA-N 0 0 382.489 3.620 50 30 GHEARN N#Cc1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1 ZINC000059925851 570820232 /nfs/dbraw/zinc/82/02/32/570820232.db2.gz HZVKBPQFOVPMPF-UHFFFAOYSA-N 0 0 379.729 3.785 50 30 GHEARN C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000007267756 570822612 /nfs/dbraw/zinc/82/26/12/570822612.db2.gz DVUDIYCKFKIRNU-MRXNPFEDSA-N 0 0 386.455 3.609 50 30 GHEARN CN(C(=O)CSc1nnc(-c2ccc3ccccc3c2)o1)C1(C#N)CCC1 ZINC000066321624 570853134 /nfs/dbraw/zinc/85/31/34/570853134.db2.gz OSEJSPVMEZKWPO-UHFFFAOYSA-N 0 0 378.457 3.887 50 30 GHEARN CN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2ccccc2)nc2ccccc21 ZINC000012575994 570875400 /nfs/dbraw/zinc/87/54/00/570875400.db2.gz ROOVTIDGHINSEA-UHFFFAOYSA-N 0 0 383.459 3.543 50 30 GHEARN N#C[C@@H](C(=O)Nc1ccccn1)C(=O)c1cc2cccc(Br)c2o1 ZINC000103613718 570887239 /nfs/dbraw/zinc/88/72/39/570887239.db2.gz IMIFHQIKKUPDHX-LLVKDONJSA-N 0 0 384.189 3.551 50 30 GHEARN CCCOc1ccc(C=NNN2C(=S)N=NC2c2ccc(OCC)cc2)cc1 ZINC000006870713 570939121 /nfs/dbraw/zinc/93/91/21/570939121.db2.gz YWYFNGNUFRQSJO-KGENOOAVSA-N 0 0 397.504 3.999 50 30 GHEARN C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3)no2)cc1 ZINC000007781086 570941357 /nfs/dbraw/zinc/94/13/57/570941357.db2.gz UHSCYEOPDHVINS-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=C(Br)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000057996839 570983713 /nfs/dbraw/zinc/98/37/13/570983713.db2.gz QZIXBEGSPHZKGH-UHFFFAOYSA-N 0 0 383.249 3.573 50 30 GHEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1sccc1C#N ZINC000005752858 570986004 /nfs/dbraw/zinc/98/60/04/570986004.db2.gz QJZUAEKUUQYEPI-SECBINFHSA-N 0 0 399.255 3.876 50 30 GHEARN C=CCN(C(=O)[C@@H](C)n1cnc2c3cccnc3sc2c1=O)c1ccccc1 ZINC000045895681 570998926 /nfs/dbraw/zinc/99/89/26/570998926.db2.gz ZBNMHZDPQRGEKT-CQSZACIVSA-N 0 0 390.468 3.786 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C(F)(F)F)CC(=O)N2 ZINC000004944448 571025609 /nfs/dbraw/zinc/02/56/09/571025609.db2.gz FCRHOLHKCNXJOP-SNVBAGLBSA-N 0 0 381.379 3.541 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000004177637 571041989 /nfs/dbraw/zinc/04/19/89/571041989.db2.gz YHVLPRRMWGIYNN-FQEVSTJZSA-N 0 0 378.428 3.623 50 30 GHEARN C=CCc1ccc(OCCOCCOc2cc(C=O)ccc2OC)c(OC)c1 ZINC000004701892 571042339 /nfs/dbraw/zinc/04/23/39/571042339.db2.gz UKJVZVYBWNBHNV-UHFFFAOYSA-N 0 0 386.444 3.719 50 30 GHEARN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(C#N)cc1Cl ZINC000072289225 571046902 /nfs/dbraw/zinc/04/69/02/571046902.db2.gz PMRLKUVELGWEKT-SMDDNHRTSA-N 0 0 380.876 3.779 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCCCc3ccccc32)nc1 ZINC000254704294 844254525 /nfs/dbraw/zinc/25/45/25/844254525.db2.gz MVBXFPFHCRQWDX-UHFFFAOYSA-N 0 0 386.521 3.655 50 30 GHEARN COc1ccc(CC(=O)OCC#Cc2ccc(C(F)(F)F)cc2)cc1OC ZINC000078999924 841466493 /nfs/dbraw/zinc/46/64/93/841466493.db2.gz UUVTWUMFWZXYPG-UHFFFAOYSA-N 0 0 378.346 3.860 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000003199709 862246278 /nfs/dbraw/zinc/24/62/78/862246278.db2.gz GFVMCEFQHLSXMK-KRWDZBQOSA-N 0 0 385.445 3.614 50 30 GHEARN COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000002305033 855186260 /nfs/dbraw/zinc/18/62/60/855186260.db2.gz JKDQHIYZZGIZLV-WSDLNYQXSA-N 0 0 383.473 3.886 50 30 GHEARN Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(CCC#N)CCC#N)c2n1 ZINC000008704828 856323698 /nfs/dbraw/zinc/32/36/98/856323698.db2.gz CWBORQBEROAWFS-UHFFFAOYSA-N 0 0 391.258 3.885 50 30 GHEARN CC(=O)c1ccc(OCC(=O)Nc2sc3c(c2C#N)CCN(C(C)C)C3)cc1 ZINC000040150664 856684035 /nfs/dbraw/zinc/68/40/35/856684035.db2.gz BWMYBTGEGRZEFI-UHFFFAOYSA-N 0 0 397.500 3.606 50 30 GHEARN Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3n[nH]c(C(F)(F)F)n3)C2)c1 ZINC000040153409 856685234 /nfs/dbraw/zinc/68/52/34/856685234.db2.gz PERQVYOONLXHRG-LBPRGKRZSA-N 0 0 395.385 3.581 50 30 GHEARN C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000009944462 857380801 /nfs/dbraw/zinc/38/08/01/857380801.db2.gz LELNNDIVBOINSU-ZDUSSCGKSA-N 0 0 390.578 3.888 50 30 GHEARN C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cs1 ZINC000010133902 857410137 /nfs/dbraw/zinc/41/01/37/857410137.db2.gz RCUNWYNJDSJWRL-VIFPVBQESA-N 0 0 383.832 3.718 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)CSc1ccc(F)cc1 ZINC000007985543 862966738 /nfs/dbraw/zinc/96/67/38/862966738.db2.gz KBXWBHUREXWPKC-UHFFFAOYSA-N 0 0 390.461 3.715 50 30 GHEARN O=C1C(=NN=Cc2ccc3c(c2)OCO3)c2ccccc2N1Cc1ccccc1 ZINC000606347462 859834311 /nfs/dbraw/zinc/83/43/11/859834311.db2.gz VBVVEVKGTLHXIY-UHFFFAOYSA-N 0 0 383.407 3.785 50 30 GHEARN CON=C(C)c1ccc(OCC(=O)N[C@H](C)Cc2c(F)cccc2F)c(C)c1 ZINC000606443536 859836385 /nfs/dbraw/zinc/83/63/85/859836385.db2.gz FKWLPWUUMXMGEP-CQSZACIVSA-N 0 0 390.430 3.770 50 30 GHEARN O=C(Cc1ccccc1)N1CCC[C@H](NC(=O)c2cccnc2C(F)(F)F)C1 ZINC000328589598 860175220 /nfs/dbraw/zinc/17/52/20/860175220.db2.gz YJNBMVJSUFIWSZ-HNNXBMFYSA-N 0 0 391.393 3.639 50 30 GHEARN N#Cc1ccccc1N1CCN(C(=O)c2ccc(N3CCCC3)c(Cl)c2)CC1 ZINC000826797210 864779549 /nfs/dbraw/zinc/77/95/49/864779549.db2.gz LTKTXZIDHFUYJJ-UHFFFAOYSA-N 0 0 394.906 3.774 50 30 GHEARN Cc1cc(CN2CCN([C@@H](C#N)c3ccc(Br)cc3)CC2)ccn1 ZINC000598601305 864999498 /nfs/dbraw/zinc/99/94/98/864999498.db2.gz SWCSGGUBFUOFRC-IBGZPJMESA-N 0 0 385.309 3.535 50 30 GHEARN C[C@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000071769974 868533483 /nfs/dbraw/zinc/53/34/83/868533483.db2.gz PFQNFOUXMWTIHZ-ZNRYJCSXSA-N 0 0 395.337 3.966 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C ZINC000033530388 893555457 /nfs/dbraw/zinc/55/54/57/893555457.db2.gz QNVWDVQNCBFECY-NTMALXAHSA-N 0 0 385.420 3.679 50 30 GHEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCO2 ZINC000217937292 894727723 /nfs/dbraw/zinc/72/77/23/894727723.db2.gz BWEGTIUVWIDOIZ-CYBMUJFWSA-N 0 0 394.379 3.734 50 30 biogenic GHEARN Cc1nn(CCC(=O)Nc2ccccc2Oc2ccccc2)c(=O)c(C#N)c1C ZINC000013004060 899062788 /nfs/dbraw/zinc/06/27/88/899062788.db2.gz MUBGIZODFMKAMS-UHFFFAOYSA-N 0 0 388.427 3.553 50 30 GHEARN N#Cc1ccc(NC(=O)N2CCC(n3cc(-c4ccsc4)nn3)CC2)cc1 ZINC000055074286 900844197 /nfs/dbraw/zinc/84/41/97/900844197.db2.gz PJIIGTXGHLQYAS-UHFFFAOYSA-N 0 0 378.461 3.747 50 30 GHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H](C)OC[C@H]1CCCO1 ZINC000058158933 900906841 /nfs/dbraw/zinc/90/68/41/900906841.db2.gz HDLKEKJJSXOICR-CRAIPNDOSA-N 0 0 381.432 3.577 50 30 GHEARN COc1ccc(CCN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000096140707 901835503 /nfs/dbraw/zinc/83/55/03/901835503.db2.gz MTKIXAPQVTUQJY-OAQYLSRUSA-N 0 0 379.460 3.822 50 30 GHEARN CC(C)(C)C(=O)[C@H]1[C@H](c2cccc(I)c2)C1(C#N)C#N ZINC000096580149 914795100 /nfs/dbraw/zinc/79/51/00/914795100.db2.gz RSKQSIRTNVSBNJ-QWHCGFSZSA-N 0 0 378.213 3.653 50 30 GHEARN Cc1cc(C)n(-c2ccc(C(N)=NO[C@H]3CCCc4ccc(F)cc43)cn2)n1 ZINC000089595671 910039770 /nfs/dbraw/zinc/03/97/70/910039770.db2.gz DEKOEYVBQLPFEB-IBGZPJMESA-N 0 0 379.439 3.738 50 30 GHEARN CC[C@]1(C)NC(=O)N(N=Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)C1=O ZINC000254579654 916831821 /nfs/dbraw/zinc/83/18/21/916831821.db2.gz ZCXCDVGTBFUPHT-KRWDZBQOSA-N 0 0 394.262 3.542 50 30 GHEARN CCNC(=S)NN=Cc1sc(N2CCCCC2)nc1-c1cccs1 ZINC000254875898 917147328 /nfs/dbraw/zinc/14/73/28/917147328.db2.gz FKGCTGLNBROWLH-UHFFFAOYSA-N 0 0 379.580 3.680 50 30 aggregator GHEARN C=CCn1c(S[C@@H](CCC)C(=O)OCC)nnc1-c1ccc(OC)cc1 ZINC000004356754 206228221 /nfs/dbraw/zinc/22/82/21/206228221.db2.gz QZRUASJEQIHOTF-INIZCTEOSA-N 0 0 375.494 3.964 50 30 GHEARN C=CCc1cc(OC)ccc1OCCCCC(C(=O)OCC)C(=O)OCC ZINC000004845113 206228619 /nfs/dbraw/zinc/22/86/19/206228619.db2.gz OQEDFDLCVCVBBK-UHFFFAOYSA-N 0 0 378.465 3.715 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2-c2ccc(OCC)cc2)c1=O ZINC000004820083 206228966 /nfs/dbraw/zinc/22/89/66/206228966.db2.gz BFRTTZMZQPXGLR-UHFFFAOYSA-N 0 0 397.438 3.868 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2cccc3ccccc32)cc1 ZINC000007977456 206244223 /nfs/dbraw/zinc/24/42/23/206244223.db2.gz ICSJWMXOTOFRQW-INIZCTEOSA-N 0 0 394.496 3.795 50 30 GHEARN C=CCn1c(S[C@@H](C)C(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944519 206245772 /nfs/dbraw/zinc/24/57/72/206245772.db2.gz LZBZJBXSJDXUNB-NWDGAFQWSA-N 0 0 376.551 3.673 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000001167868 206248334 /nfs/dbraw/zinc/24/83/34/206248334.db2.gz BLEGTGFAONHSKR-WOJGMQOQSA-N 0 0 396.418 3.712 50 30 GHEARN C=CCOc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1OCC ZINC000002081007 206248810 /nfs/dbraw/zinc/24/88/10/206248810.db2.gz URLBPOFHJANKAZ-ATVHPVEESA-N 0 0 394.383 3.903 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 ZINC000018210562 206251367 /nfs/dbraw/zinc/25/13/67/206251367.db2.gz PSHFGQDKYZZOKE-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 ZINC000020210040 206252662 /nfs/dbraw/zinc/25/26/62/206252662.db2.gz YYNGENJLGLJFOT-UHFFFAOYSA-N 0 0 387.549 3.535 50 30 GHEARN N#Cc1ccc(/C=C\C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1 ZINC000096256173 206300416 /nfs/dbraw/zinc/30/04/16/206300416.db2.gz LDPJDRRKKOJOOU-VURMDHGXSA-N 0 0 381.426 3.630 50 30 GHEARN CCOC(=O)C(=Cc1ccc(C#N)cc1)c1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000033662737 206303139 /nfs/dbraw/zinc/30/31/39/206303139.db2.gz KTXTURUFTYRHJI-OQLLNIDSSA-N 0 0 379.441 3.577 50 30 GHEARN COc1cccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849071 206328283 /nfs/dbraw/zinc/32/82/83/206328283.db2.gz LDAGJFWSWBRPIC-KRWDZBQOSA-N 0 0 380.425 3.794 50 30 GHEARN Cc1cccc(/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)n1 ZINC000001018730 206341970 /nfs/dbraw/zinc/34/19/70/206341970.db2.gz LXVSOJRCRJVFND-ZDUSSCGKSA-N 0 0 376.279 3.614 50 30 GHEARN CC(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000010253587 206375180 /nfs/dbraw/zinc/37/51/80/206375180.db2.gz GBWKFLROPAZYSD-UHFFFAOYSA-N 0 0 388.514 3.933 50 30 GHEARN Cc1nn([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCC3)cc1Br ZINC000002778988 206435115 /nfs/dbraw/zinc/43/51/15/206435115.db2.gz WYQNTBMOMNRZTC-VIFPVBQESA-N 0 0 379.283 3.576 50 30 GHEARN Cc1sc2ncnc(SCc3nc4ccccc4c(=O)n3CC#N)c2c1C ZINC000003348072 206472343 /nfs/dbraw/zinc/47/23/43/206472343.db2.gz GJVJPZBXLKEGJF-UHFFFAOYSA-N 0 0 393.497 3.834 50 30 GHEARN COc1ccc(/N=N/c2c(N)nn3c2nc(-c2ccccc2)c(C#N)c3N)cc1 ZINC000004419221 206520543 /nfs/dbraw/zinc/52/05/43/206520543.db2.gz BHFOASGTWRSOAD-OCEACIFDSA-N 0 0 384.403 3.856 50 30 GHEARN COc1ccccc1[C@@H]1C2C(=O)C[C@@H](c3ccc(F)cc3)CC2=Nc2ncnn21 ZINC000004814160 206557577 /nfs/dbraw/zinc/55/75/77/206557577.db2.gz UFFWEPNRWQMYFV-LHSJRXKWSA-N 0 0 390.418 3.842 50 30 GHEARN CCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000005030750 206584455 /nfs/dbraw/zinc/58/44/55/206584455.db2.gz SNDQCKGYXJMZEP-AFUMVMLFSA-N 0 0 386.459 3.579 50 30 GHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1cc2ccccc2o1 ZINC000008944356 206770007 /nfs/dbraw/zinc/77/00/07/206770007.db2.gz IAOXFMSUNWYDBU-KXPUMZMLSA-N 0 0 384.457 3.502 50 30 GHEARN COc1ccccc1NC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2 ZINC000012324367 206885572 /nfs/dbraw/zinc/88/55/72/206885572.db2.gz WQEJTOZLZAYPKG-UHFFFAOYSA-N 0 0 389.411 3.728 50 30 GHEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1 ZINC000012418568 206894137 /nfs/dbraw/zinc/89/41/37/206894137.db2.gz NFCDDUNUBLXEOM-VAWYXSNFSA-N 0 0 398.466 3.988 50 30 GHEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2nncs2)cc1 ZINC000012633237 206921856 /nfs/dbraw/zinc/92/18/56/206921856.db2.gz NQHGMUGHPVZQIU-UHFFFAOYSA-N 0 0 399.501 3.557 50 30 GHEARN N#Cc1ccc(-c2ccc(OCC(=O)N(CCC(N)=O)c3ccccc3)cc2)cc1 ZINC000012737740 206929399 /nfs/dbraw/zinc/92/93/99/206929399.db2.gz HCVMWEASDLLQKF-UHFFFAOYSA-N 0 0 399.450 3.513 50 30 GHEARN CCc1ccc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccccn2)cc1 ZINC000015828056 207063188 /nfs/dbraw/zinc/06/31/88/207063188.db2.gz UXGXPKSPIINGRB-UHFFFAOYSA-N 0 0 376.435 3.990 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000019138181 207103979 /nfs/dbraw/zinc/10/39/79/207103979.db2.gz POCNSYPRTDRBEE-FQEVSTJZSA-N 0 0 386.407 3.879 50 30 GHEARN CSCC(=O)N1CCC[C@@H]1c1ccc(C(=O)Nc2cccc(C#N)c2)s1 ZINC000020119749 207178892 /nfs/dbraw/zinc/17/88/92/207178892.db2.gz JCIJYQMNYZGIQQ-OAHLLOKOSA-N 0 0 385.514 3.899 50 30 GHEARN N#Cc1ccccc1CN(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000024987824 207299339 /nfs/dbraw/zinc/29/93/39/207299339.db2.gz CYXVLWMWXNIGIT-UHFFFAOYSA-N 0 0 380.451 3.997 50 30 GHEARN N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCCOc1ccccc1 ZINC000024345766 207290293 /nfs/dbraw/zinc/29/02/93/207290293.db2.gz WBPKJXMUIBNLJH-UHFFFAOYSA-N 0 0 390.468 3.959 50 30 GHEARN COc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)no1 ZINC000065076936 207831975 /nfs/dbraw/zinc/83/19/75/207831975.db2.gz FYGBRAIGEZFAGS-UHFFFAOYSA-N 0 0 388.427 3.637 50 30 GHEARN C[C@@H](Oc1cccc(C#N)c1)C(=O)Nc1cccc2c1CN(c1nccs1)C2 ZINC000095444063 208183514 /nfs/dbraw/zinc/18/35/14/208183514.db2.gz ANDVLOWXDMQWCQ-CQSZACIVSA-N 0 0 390.468 3.941 50 30 GHEARN N#Cc1cc(C[NH+]2CCC(Oc3ccc4ccccc4c3)(C(=O)[O-])CC2)c[nH]1 ZINC000095525037 208221677 /nfs/dbraw/zinc/22/16/77/208221677.db2.gz XWYBKBKCOSBVNK-UHFFFAOYSA-N 0 0 375.428 3.538 50 30 GHEARN N#Cc1ccc(NC(=O)N2CCC([C@H](O)CCc3ccccc3)CC2)c(F)c1 ZINC000096164929 208282688 /nfs/dbraw/zinc/28/26/88/208282688.db2.gz IDFHQFAAZSLKLV-OAQYLSRUSA-N 0 0 381.451 3.935 50 30 GHEARN C[C@@H](NS(=O)(=O)Cc1ccc(C#N)cc1F)c1ccccc1Br ZINC000097104229 208336506 /nfs/dbraw/zinc/33/65/06/208336506.db2.gz INZCDAIEZJNAIZ-LLVKDONJSA-N 0 0 397.269 3.640 50 30 GHEARN CCC(C)(C)N(CCC#N)C(=O)c1c(F)cccc1I ZINC000097165014 208339961 /nfs/dbraw/zinc/33/99/61/208339961.db2.gz IKSPLDUEGWATGG-UHFFFAOYSA-N 0 0 388.224 3.975 50 30 GHEARN C[C@H](NC(=O)Nc1cc(C#N)c(Br)cn1)c1ccc(F)c(F)c1 ZINC000097164571 208341954 /nfs/dbraw/zinc/34/19/54/208341954.db2.gz OYQOETYGRMOTCL-QMMMGPOBSA-N 0 0 381.180 3.877 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1 ZINC000100637247 208378677 /nfs/dbraw/zinc/37/86/77/208378677.db2.gz CRBGXYKHQNQWAZ-AWEZNQCLSA-N 0 0 391.374 3.705 50 30 GHEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000002757784 208817439 /nfs/dbraw/zinc/81/74/39/208817439.db2.gz WEWXWMISRGCGEN-HNNXBMFYSA-N 0 0 379.254 3.539 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000002853399 208868012 /nfs/dbraw/zinc/86/80/12/208868012.db2.gz MBIDMESEQIWRBF-UHFFFAOYSA-N 0 0 394.500 3.548 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000000979933 518266545 /nfs/dbraw/zinc/26/65/45/518266545.db2.gz JOXHFPKLTSRTJI-PDGQHHTCSA-N 0 0 394.408 3.843 50 30 GHEARN C#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(OC(=O)N(C)C)n1 ZINC000003129416 518336534 /nfs/dbraw/zinc/33/65/34/518336534.db2.gz DEXLNSYSVGQSMK-UHFFFAOYSA-N 0 0 393.871 3.954 50 30 GHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)C(=O)CC(C)C ZINC000036003373 518761164 /nfs/dbraw/zinc/76/11/64/518761164.db2.gz DDSYBKPUAQCAKW-UHFFFAOYSA-N 0 0 376.497 3.545 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1c2ccccc2OCCC1=O ZINC000008244055 518780883 /nfs/dbraw/zinc/78/08/83/518780883.db2.gz SJHFIEHROGLOBP-UHFFFAOYSA-N 0 0 390.892 3.732 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)c1ccc(OC)cc1 ZINC000007720546 518798075 /nfs/dbraw/zinc/79/80/75/518798075.db2.gz ZKXBBYOZLVFDNI-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(OC)cc1OC ZINC000004943506 518798647 /nfs/dbraw/zinc/79/86/47/518798647.db2.gz FOOSRPJLHUMYNL-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(OC)cc3)o2)SC1=S ZINC000006414353 518833545 /nfs/dbraw/zinc/83/35/45/518833545.db2.gz MLFXAKMSWZHREG-NTEUORMPSA-N 0 0 398.469 3.686 50 30 GHEARN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccccc3)ccc2s1 ZINC000046058459 518931970 /nfs/dbraw/zinc/93/19/70/518931970.db2.gz PNOGXSBVUFZMNJ-UHFFFAOYSA-N 0 0 386.498 3.642 50 30 GHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)cc1 ZINC000016742391 519021055 /nfs/dbraw/zinc/02/10/55/519021055.db2.gz RFTIEWWSLOYMOO-GOSISDBHSA-N 0 0 399.468 3.538 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccn1 ZINC000002371072 519222635 /nfs/dbraw/zinc/22/26/35/519222635.db2.gz XVOPBTMXUGRYLO-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(C)c2)nnc1-c1ccncc1 ZINC000005050756 519231760 /nfs/dbraw/zinc/23/17/60/519231760.db2.gz GRBVWGHFDSCPGB-UHFFFAOYSA-N 0 0 380.473 3.818 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1 ZINC000009328134 519232087 /nfs/dbraw/zinc/23/20/87/519232087.db2.gz RKCLLZCPPIPBMO-UHFFFAOYSA-N 0 0 390.468 3.986 50 30 GHEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000005619011 519269647 /nfs/dbraw/zinc/26/96/47/519269647.db2.gz RPBPQMNABUSJAR-AWEZNQCLSA-N 0 0 395.484 3.748 50 30 GHEARN CC(=O)Nc1ccc(NC(=O)c2cccc(CN3CCC[C@H](C#N)C3)c2)cc1 ZINC000067740393 519725723 /nfs/dbraw/zinc/72/57/23/519725723.db2.gz GGHQOSIZGWWQLI-GOSISDBHSA-N 0 0 376.460 3.633 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549764 519807772 /nfs/dbraw/zinc/80/77/72/519807772.db2.gz WNCFYNPGPMGOLT-VBKZILBWSA-N 0 0 383.521 3.680 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O ZINC000101662245 520067974 /nfs/dbraw/zinc/06/79/74/520067974.db2.gz WYPRNZWURRAJPP-LJQANCHMSA-N 0 0 381.423 3.574 50 30 GHEARN CC1(C)CC(=O)C(=CNCC2CCN(C(=S)Nc3ccccc3)CC2)C(=O)C1 ZINC000100727707 520252709 /nfs/dbraw/zinc/25/27/09/520252709.db2.gz KOVCCQNBZYUZNI-UHFFFAOYSA-N 0 0 399.560 3.527 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000100562253 520504982 /nfs/dbraw/zinc/50/49/82/520504982.db2.gz COUUWJKUAUDZSD-SFHVURJKSA-N 0 0 390.395 3.726 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)cc1OC)O2 ZINC000020624751 520740724 /nfs/dbraw/zinc/74/07/24/520740724.db2.gz SJQQZMBAEXSEHO-JAIQZWGSSA-N 0 0 383.444 3.867 50 30 GHEARN CCN=C(Nc1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000102845454 521510032 /nfs/dbraw/zinc/51/00/32/521510032.db2.gz VPJNIMIWYUGVFS-MRXNPFEDSA-N 0 0 389.427 3.627 50 30 GHEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccccc1C ZINC000002860329 522004870 /nfs/dbraw/zinc/00/48/70/522004870.db2.gz JWMJHKBPKHOOPU-FOKLQQMPSA-N 0 0 386.839 3.589 50 30 GHEARN COC(=O)c1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 ZINC000022756418 522159774 /nfs/dbraw/zinc/15/97/74/522159774.db2.gz HEEPIKDLEVDKEV-UHFFFAOYSA-N 0 0 397.477 3.735 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000035443272 523276780 /nfs/dbraw/zinc/27/67/80/523276780.db2.gz VBBWUPZYJNTTKO-YDTSGJJXSA-N 0 0 395.430 3.840 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)cc1 ZINC000006786120 523285140 /nfs/dbraw/zinc/28/51/40/523285140.db2.gz IITGUDOVGHXTIW-INIZCTEOSA-N 0 0 375.808 3.548 50 30 GHEARN COC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@H]12 ZINC000071770718 523670653 /nfs/dbraw/zinc/67/06/53/523670653.db2.gz ZJCWKMFNSUPXDJ-RGKMBJPFSA-N 0 0 398.499 3.769 50 30 GHEARN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000018056923 524111759 /nfs/dbraw/zinc/11/17/59/524111759.db2.gz IJXSVYGTUIOZKG-OAQYLSRUSA-N 0 0 390.439 3.704 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 ZINC000102858654 524801686 /nfs/dbraw/zinc/80/16/86/524801686.db2.gz FPTRVBCZHXFQAF-GHNGSUTGSA-N 0 0 392.436 3.778 50 30 GHEARN C[C@](C#N)(NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1)C1CC1 ZINC000022356357 525135547 /nfs/dbraw/zinc/13/55/47/525135547.db2.gz OPIVNBXLRYXIPM-GOSISDBHSA-N 0 0 380.414 3.526 50 30 GHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccc3)c2c1 ZINC000008023484 525490124 /nfs/dbraw/zinc/49/01/24/525490124.db2.gz KQVKVRLVKBUPMH-OAQYLSRUSA-N 0 0 390.439 3.704 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccco2)c1 ZINC000006668085 525781843 /nfs/dbraw/zinc/78/18/43/525781843.db2.gz LXQGCCVMLLCCCA-IBGZPJMESA-N 0 0 399.443 3.682 50 30 GHEARN Cc1ccc(/C=C2\CN(CC(=O)N(C)C)C/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000032831734 525959850 /nfs/dbraw/zinc/95/98/50/525959850.db2.gz UQRRDYKQWHVRSU-BQGZOASHSA-N 0 0 388.511 3.743 50 30 GHEARN O=C(O/N=C1/c2ccccc2N(Cc2cccc(C(F)(F)F)c2)C1=O)C1CC1 ZINC000001400723 526414265 /nfs/dbraw/zinc/41/42/65/526414265.db2.gz OGLICLBTBXDFEV-ULJHMMPZSA-N 0 0 388.345 3.910 50 30 GHEARN N#CC1(NC(=O)COC(=O)/C=C\c2ccc(N3CCCCCC3)cc2)CCCC1 ZINC000096888568 526435647 /nfs/dbraw/zinc/43/56/47/526435647.db2.gz JGJPYXRSPSTOQB-XFXZXTDPSA-N 0 0 395.503 3.576 50 30 GHEARN N=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004576895 526807635 /nfs/dbraw/zinc/80/76/35/526807635.db2.gz WJRHWBRCYKFONB-UHFFFAOYSA-N 0 0 375.384 3.590 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001122547 526824488 /nfs/dbraw/zinc/82/44/88/526824488.db2.gz GBEULWOVSPVKMA-KRWDZBQOSA-N 0 0 394.339 3.559 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)C/C1=C\c1ccc(F)c(Br)c1 ZINC000022346376 527135920 /nfs/dbraw/zinc/13/59/20/527135920.db2.gz QWDUHDXKQJYKEZ-YRNVUSSQSA-N 0 0 381.222 3.642 50 30 GHEARN O=C(/C=C\c1cc2c(cc1Br)OCO2)c1ccc2c(c1)OCCO2 ZINC000033398689 527653623 /nfs/dbraw/zinc/65/36/23/527653623.db2.gz IUXDBAXTDJGVTE-IWQZZHSRSA-N 0 0 389.201 3.845 50 30 GHEARN O=C(C/N=C1\N=C2SC=CN2C(=O)\C1=C\c1ccccc1)Nc1ccccc1 ZINC000097998548 527670941 /nfs/dbraw/zinc/67/09/41/527670941.db2.gz QZZJCNXFKKECNJ-ZRJBHMFGSA-N 0 0 388.452 3.523 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCc1cccnc1 ZINC000046127877 570210549 /nfs/dbraw/zinc/21/05/49/570210549.db2.gz HMLGUSFSIULSPE-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cccc(F)c1)c1ccc(Cl)cc1 ZINC000046131809 570211987 /nfs/dbraw/zinc/21/19/87/570211987.db2.gz CXJGOFDMMYFAJZ-KRWDZBQOSA-N 0 0 375.831 3.856 50 30 GHEARN COc1c2c(cc3c1C(C(=O)c1c(C)[nH]c4ccccc41)=CN(C)CC3)OCO2 ZINC000049543454 570268388 /nfs/dbraw/zinc/26/83/88/570268388.db2.gz CTLSVVVVEDHCTR-UHFFFAOYSA-N 0 0 390.439 3.925 50 30 biogenic GHEARN N#Cc1ccnc(N2CCN(c3ncnc4scc(-c5ccccc5)c43)CC2)c1 ZINC000012865236 570268929 /nfs/dbraw/zinc/26/89/29/570268929.db2.gz WLDMQMKKMBODSZ-UHFFFAOYSA-N 0 0 398.495 3.952 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCC)c(OC)c1 ZINC000021335517 570284824 /nfs/dbraw/zinc/28/48/24/570284824.db2.gz BBSZVWLOQDJCGW-UHFFFAOYSA-N 0 0 382.460 3.581 50 30 GHEARN Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000012901966 570288963 /nfs/dbraw/zinc/28/89/63/570288963.db2.gz HWPAKSOCJXPQPW-GOSISDBHSA-N 0 0 388.471 3.787 50 30 GHEARN C=CCn1cnnc1SCc1nc(-c2cccc(Br)c2)no1 ZINC000012909095 570291165 /nfs/dbraw/zinc/29/11/65/570291165.db2.gz UABWSNWDGLVSCN-UHFFFAOYSA-N 0 0 378.255 3.569 50 30 GHEARN O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccc2c(c1)OCCO2 ZINC000023042587 570297705 /nfs/dbraw/zinc/29/77/05/570297705.db2.gz JASQMKRKBBMODC-UHFFFAOYSA-N 0 0 397.477 3.720 50 30 GHEARN CCSc1cccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)c1 ZINC000005241187 570301958 /nfs/dbraw/zinc/30/19/58/570301958.db2.gz CQIFRKBRWCOAOU-UHFFFAOYSA-N 0 0 385.514 3.889 50 30 GHEARN C#CCSc1nnc(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)s1 ZINC000334163170 570308931 /nfs/dbraw/zinc/30/89/31/570308931.db2.gz NEVCJGXRSPSXBC-UHFFFAOYSA-N 0 0 395.922 3.524 50 30 GHEARN Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OS(=O)(=O)c2ccccc21 ZINC000003861803 570352494 /nfs/dbraw/zinc/35/24/94/570352494.db2.gz OLQIKGSZDTXODA-UHFFFAOYSA-N 0 0 382.437 3.725 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3F)C(=O)[C@H]12 ZINC000004892866 570357963 /nfs/dbraw/zinc/35/79/63/570357963.db2.gz ASUUYXFAZQGOMM-LQDNNDEMSA-N 0 0 397.405 3.575 50 30 GHEARN CN(C)/C=C(\C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000004343975 570369596 /nfs/dbraw/zinc/36/95/96/570369596.db2.gz UMPXLTMEDZSVDN-LFIBNONCSA-N 0 0 388.258 3.755 50 30 GHEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000004488256 570378375 /nfs/dbraw/zinc/37/83/75/570378375.db2.gz LGGXSBPTFSUJCZ-WLRWDXFRSA-N 0 0 382.370 3.873 50 30 GHEARN C=CCSc1nnc2c(n1)OC(=C(O)c1ccccc1)Nc1ccccc1-2 ZINC000002878238 570391424 /nfs/dbraw/zinc/39/14/24/570391424.db2.gz WIUGREXUNSHQIV-IBGZPJMESA-N 0 0 376.441 3.830 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000006412887 570405406 /nfs/dbraw/zinc/40/54/06/570405406.db2.gz UOIGFWJJOWWEIF-LJQANCHMSA-N 0 0 390.395 3.775 50 30 GHEARN COc1ccccc1[C@H]1C2C(=O)C[C@@H](c3ccc(F)cc3)CC2=Nc2ncnn21 ZINC000004814161 570407582 /nfs/dbraw/zinc/40/75/82/570407582.db2.gz UFFWEPNRWQMYFV-QKKBWIMNSA-N 0 0 390.418 3.842 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 ZINC000004914884 570417810 /nfs/dbraw/zinc/41/78/10/570417810.db2.gz UNONXRNYMUREFK-KBXCAEBGSA-N 0 0 395.430 3.847 50 30 GHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000005448749 570440508 /nfs/dbraw/zinc/44/05/08/570440508.db2.gz PMHTVKYQOGZQCC-FQEVSTJZSA-N 0 0 388.398 3.999 50 30 GHEARN COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000001918425 570448465 /nfs/dbraw/zinc/44/84/65/570448465.db2.gz FLKIXKGPVYTPAX-GZIVZEMBSA-N 0 0 391.214 3.695 50 30 GHEARN COc1ccc(OC)c(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c1 ZINC000252614920 570479157 /nfs/dbraw/zinc/47/91/57/570479157.db2.gz JNFWETOQUZZJLM-UHFFFAOYSA-N 0 0 377.448 3.860 50 30 GHEARN COCc1c2ccccc2oc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000005200477 570501173 /nfs/dbraw/zinc/50/11/73/570501173.db2.gz WNSHIHXPBOPXJY-UHFFFAOYSA-N 0 0 392.411 3.683 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000003018616 570528005 /nfs/dbraw/zinc/52/80/05/570528005.db2.gz SIDAFMLQSJERCM-SFHVURJKSA-N 0 0 384.432 3.762 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000008569394 570534410 /nfs/dbraw/zinc/53/44/10/570534410.db2.gz KOUADNLKSFBVHX-OAHLLOKOSA-N 0 0 397.500 3.788 50 30 GHEARN C[C@H](ON=C(N)c1ccc(N2CCCCC2)nc1)c1nnc(-c2ccccc2)o1 ZINC000072311204 570537377 /nfs/dbraw/zinc/53/73/77/570537377.db2.gz QZBQNGLJPCSWMU-HNNXBMFYSA-N 0 0 392.463 3.520 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccccc2F)c1=O ZINC000005270376 570546204 /nfs/dbraw/zinc/54/62/04/570546204.db2.gz BAVXELOLGWJXQO-UHFFFAOYSA-N 0 0 381.794 3.813 50 30 GHEARN COc1cc2c(cc1OC)[C@H](C)N(CC(=O)Nc1cc(Cl)ccc1C#N)CC2 ZINC000005352756 570559879 /nfs/dbraw/zinc/55/98/79/570559879.db2.gz YSLFRXWRSOCJBP-ZDUSSCGKSA-N 0 0 399.878 3.787 50 30 GHEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@H](c3cccnc3)C12 ZINC000005377148 570569586 /nfs/dbraw/zinc/56/95/86/570569586.db2.gz KLMRJEAUFFHLGG-IFXJQAMLSA-N 0 0 377.835 3.742 50 30 GHEARN C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(S(=O)(=O)OCC(F)(F)F)c1 ZINC000032975221 570570246 /nfs/dbraw/zinc/57/02/46/570570246.db2.gz CINUWOGALSGQOV-GFCCVEGCSA-N 0 0 399.390 3.546 50 30 GHEARN CCOC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809991 570613950 /nfs/dbraw/zinc/61/39/50/570613950.db2.gz CSFZDOUTXJFVPI-GOSISDBHSA-N 0 0 391.518 3.535 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1 ZINC000006813515 570617057 /nfs/dbraw/zinc/61/70/57/570617057.db2.gz IBQLGDRAJAHHDK-RHSMWYFYSA-N 0 0 387.432 3.645 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1 ZINC000003563038 570617322 /nfs/dbraw/zinc/61/73/22/570617322.db2.gz WTDKFFIKQDXXNA-UHFFFAOYSA-N 0 0 394.456 3.591 50 30 GHEARN N#C[C@@H]1c2ccccc2C=CN1C(=O)c1ccccc1I ZINC000005517407 570624461 /nfs/dbraw/zinc/62/44/61/570624461.db2.gz WMBAFZZPEBZHJL-MRXNPFEDSA-N 0 0 386.192 3.983 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1 ZINC000012418321 570670764 /nfs/dbraw/zinc/67/07/64/570670764.db2.gz DIOMLWMBASDXNH-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN C[C@@H]1CN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)C[C@H](C)O1 ZINC000012418842 570671150 /nfs/dbraw/zinc/67/11/50/570671150.db2.gz XHPZTQHUJQBPQH-GASCZTMLSA-N 0 0 379.416 3.999 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)c1 ZINC000005800535 570693532 /nfs/dbraw/zinc/69/35/32/570693532.db2.gz HOBWIUAGGXDUHQ-IBGZPJMESA-N 0 0 390.395 3.775 50 30 GHEARN C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cccc(C#N)c1 ZINC000006913415 570700358 /nfs/dbraw/zinc/70/03/58/570700358.db2.gz BFGHLAJPGRHSML-GFCCVEGCSA-N 0 0 381.436 3.612 50 30 GHEARN Cc1cc(OCC(=O)Nc2ccccc2C#N)nc(-c2ccc(Cl)cc2)n1 ZINC000065133928 570707413 /nfs/dbraw/zinc/70/74/13/570707413.db2.gz DZHVUOUMPZDWCB-UHFFFAOYSA-N 0 0 378.819 3.995 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccco1)c1cccs1 ZINC000585146752 570711748 /nfs/dbraw/zinc/71/17/48/570711748.db2.gz LCEJKGFUXFPBME-AWEZNQCLSA-N 0 0 399.859 3.753 50 30 GHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O ZINC000004385949 570726090 /nfs/dbraw/zinc/72/60/90/570726090.db2.gz FPTZNRGBFNSUPZ-SFHVURJKSA-N 0 0 375.472 3.926 50 30 GHEARN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000013153755 570749405 /nfs/dbraw/zinc/74/94/05/570749405.db2.gz LNKGIOGBYYJFHT-HHIGOXTDSA-N 0 0 394.430 3.618 50 30 GHEARN Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)c1 ZINC000005813197 570773801 /nfs/dbraw/zinc/77/38/01/570773801.db2.gz XSYLXDQGGDWYOR-INIZCTEOSA-N 0 0 393.443 3.648 50 30 GHEARN Cc1c([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc(C#N)n1C ZINC000007088146 570783890 /nfs/dbraw/zinc/78/38/90/570783890.db2.gz RQQABHIQBDAIBH-OAQYLSRUSA-N 0 0 386.411 3.705 50 30 GHEARN CC(=O)c1cc(C#N)c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc1C ZINC000032741625 570787044 /nfs/dbraw/zinc/78/70/44/570787044.db2.gz ASXHFSHCKBTFTF-LJQANCHMSA-N 0 0 379.485 3.920 50 30 GHEARN CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(OC)cc1 ZINC000005851143 570797353 /nfs/dbraw/zinc/79/73/53/570797353.db2.gz OHDOZPQRWMRNNY-UHFFFAOYSA-N 0 0 399.501 3.638 50 30 GHEARN CSCc1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)o1 ZINC000102595948 570853700 /nfs/dbraw/zinc/85/37/00/570853700.db2.gz VLVCQRMBLHDTDV-OQLLNIDSSA-N 0 0 375.519 3.905 50 30 GHEARN Cc1nnc(N=NCc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N ZINC000015974360 570856058 /nfs/dbraw/zinc/85/60/58/570856058.db2.gz DZIJLPQUOVOGRX-UHFFFAOYSA-N 0 0 391.262 3.632 50 30 GHEARN COc1nc2ccc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)cc2s1 ZINC000170617709 570875201 /nfs/dbraw/zinc/87/52/01/570875201.db2.gz CLKIZDNQWLYELE-UHFFFAOYSA-N 0 0 379.850 3.631 50 30 GHEARN Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000007564505 570884482 /nfs/dbraw/zinc/88/44/82/570884482.db2.gz HOXMSQXRMOGYKE-AWEZNQCLSA-N 0 0 389.411 3.757 50 30 GHEARN N#Cc1c(COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cn2ccccc12 ZINC000032899110 570887536 /nfs/dbraw/zinc/88/75/36/570887536.db2.gz UMJCREDFYKFKRZ-UHFFFAOYSA-N 0 0 382.803 3.521 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1 ZINC000104182169 570897122 /nfs/dbraw/zinc/89/71/22/570897122.db2.gz VDVGBRLVYCTSPD-GHNGSUTGSA-N 0 0 376.437 3.765 50 30 GHEARN CCOC(=O)/C=C\c1ccc(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)cc1 ZINC000104221834 570899042 /nfs/dbraw/zinc/89/90/42/570899042.db2.gz RVJREFVRUZMQBQ-YHYXMXQVSA-N 0 0 390.848 3.589 50 30 GHEARN CCCOC(=NC(=O)c1cccs1)NCCc1ccc(OC)c(OC)c1 ZINC000004587647 570922372 /nfs/dbraw/zinc/92/23/72/570922372.db2.gz GQXWBUSYUKKNSF-UHFFFAOYSA-N 0 0 376.478 3.520 50 30 GHEARN C#CC(CC)(CC)NC(=O)NCCCCCCNC(=O)NC(C#C)(CC)CC ZINC000004323563 570929256 /nfs/dbraw/zinc/92/92/56/570929256.db2.gz HUFSLRTYCTZKDP-UHFFFAOYSA-N 0 0 390.572 3.529 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)COc1cccc(F)c1 ZINC000007595832 570962974 /nfs/dbraw/zinc/96/29/74/570962974.db2.gz ZWEVOPAOZQMQFM-UHFFFAOYSA-N 0 0 394.196 3.843 50 30 GHEARN CN(Cc1cc(Br)cs1)[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862036 570973455 /nfs/dbraw/zinc/97/34/55/570973455.db2.gz WUQIKIATYXNALM-INIZCTEOSA-N 0 0 390.306 3.620 50 30 GHEARN N#Cc1cccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)c1 ZINC000044532451 570974879 /nfs/dbraw/zinc/97/48/79/570974879.db2.gz BCHXPENCVCXDIY-UHFFFAOYSA-N 0 0 381.233 3.818 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)[N-]c1ccccc1C(=O)Cc1ccccc1 ZINC000004779453 570985601 /nfs/dbraw/zinc/98/56/01/570985601.db2.gz DHPVSWHHTUFNPB-UHFFFAOYSA-N 0 0 376.437 3.784 50 30 GHEARN C=CCNc1nnc(S[C@H](C)c2nc(=O)c3c(C)c(C)sc3[nH]2)s1 ZINC000005754115 571000002 /nfs/dbraw/zinc/00/00/02/571000002.db2.gz GOPCLIHRRMBHCI-SECBINFHSA-N 0 0 379.536 3.904 50 30 GHEARN O=C(N/C(=N/c1cccc(F)c1)NCc1ccncc1)c1ccc(F)c(F)c1 ZINC000045940696 571001744 /nfs/dbraw/zinc/00/17/44/571001744.db2.gz UTDOFAVAFURAJF-UHFFFAOYSA-N 0 0 384.361 3.706 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1nccs1 ZINC000096026155 571095977 /nfs/dbraw/zinc/09/59/77/571095977.db2.gz FQOCROWPZDEFGR-DLFJBECYSA-N 0 0 386.502 3.598 50 30 GHEARN O=S(=O)(NN=C1C[C@H](c2ccccc2)Oc2ccccc21)c1ccccc1 ZINC000013143546 836172998 /nfs/dbraw/zinc/17/29/98/836172998.db2.gz VBUXUIBABREPPX-OAQYLSRUSA-N 0 0 378.453 3.893 50 30 GHEARN COc1ccc(-c2nc(SCCCOCC(F)(F)F)[n-]c(=O)c2C#N)cc1 ZINC000078869153 836788744 /nfs/dbraw/zinc/78/87/44/836788744.db2.gz WGSUEGZPRGDPQY-UHFFFAOYSA-N 0 0 399.394 3.791 50 30 GHEARN C[C@@H]1CCCN(c2cc(C(=O)N[C@H]3CC[C@@H](C(=O)N4CCCCC4)C3)ccn2)C1 ZINC000329756038 841586595 /nfs/dbraw/zinc/58/65/95/841586595.db2.gz YLWCRAFBSVLCDK-RLLQIKCJSA-N 0 0 398.551 3.804 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc43)o2)cc1 ZINC000002643042 861459893 /nfs/dbraw/zinc/45/98/93/861459893.db2.gz YIOGROGPTKGLOP-UHFFFAOYSA-N 0 0 375.413 3.820 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000067109133 844703753 /nfs/dbraw/zinc/70/37/53/844703753.db2.gz WBQRACRLHVNTJF-CVEARBPZSA-N 0 0 390.361 3.637 50 30 GHEARN N#Cc1cccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 ZINC000002665129 861498042 /nfs/dbraw/zinc/49/80/42/861498042.db2.gz VZFALIGPYXWWLU-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)n1 ZINC000002863396 861712160 /nfs/dbraw/zinc/71/21/60/861712160.db2.gz YEDWPXQRQFSBDZ-UHFFFAOYSA-N 0 0 399.457 3.819 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1cccc(C#N)c1 ZINC000227155269 862020242 /nfs/dbraw/zinc/02/02/42/862020242.db2.gz OXCGWMVECJTYGW-UHFFFAOYSA-N 0 0 383.816 3.712 50 30 GHEARN CCO/C(Cc1ccc(OC)c(OC)c1)=N/CCc1ccc(OC)c(OC)c1 ZINC000230235536 862200592 /nfs/dbraw/zinc/20/05/92/862200592.db2.gz UWMIGGFFVPTEQN-GHVJWSGMSA-N 0 0 387.476 3.941 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3ccccn3)c2)c1 ZINC000057996489 862311424 /nfs/dbraw/zinc/31/14/24/862311424.db2.gz JMGGRAUVKZFYLG-UHFFFAOYSA-N 0 0 385.423 3.590 50 30 GHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc(C)c(F)c2)nc1C ZINC000030671456 862341665 /nfs/dbraw/zinc/34/16/65/862341665.db2.gz SSAFYMAESYOCPF-UHFFFAOYSA-N 0 0 389.481 3.885 50 30 GHEARN Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000003497258 862454322 /nfs/dbraw/zinc/45/43/22/862454322.db2.gz ZGSZPVAVOKUNEE-UHFFFAOYSA-N 0 0 395.802 3.971 50 30 GHEARN C#CCOc1cc(C(=O)NCCCc2nc3cc(Cl)ccc3[nH]2)ccc1OC ZINC000670449268 862553715 /nfs/dbraw/zinc/55/37/15/862553715.db2.gz SOJBIGKZOXQCFP-UHFFFAOYSA-N 0 0 397.862 3.600 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000230004462 862653428 /nfs/dbraw/zinc/65/34/28/862653428.db2.gz VGRWYYAIMNFKMI-BHDDXSALSA-N 0 0 395.418 3.609 50 30 GHEARN O=C(Nc1nnc(CCc2ccccc2)s1)c1cc(=O)[nH]c2ccccc21 ZINC000031808141 862697954 /nfs/dbraw/zinc/69/79/54/862697954.db2.gz SIPTZVNBMQMWAD-UHFFFAOYSA-N 0 0 376.441 3.801 50 30 GHEARN N#Cc1ccccc1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000008204514 856060777 /nfs/dbraw/zinc/06/07/77/856060777.db2.gz ATKBGKPUYRNXKG-UHFFFAOYSA-N 0 0 382.847 3.807 50 30 GHEARN Cc1nc2c3ccccc3nc(S[C@@H](C)C(=O)Nc3sccc3C#N)n2n1 ZINC000008704155 856322592 /nfs/dbraw/zinc/32/25/92/856322592.db2.gz OBWVDXHKBDGPSY-JTQLQIEISA-N 0 0 394.485 3.638 50 30 GHEARN C=CCc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)cc(OC)c1O ZINC000039940630 856591752 /nfs/dbraw/zinc/59/17/52/856591752.db2.gz HGAHAZCAPCYFSE-KSEXSDGBSA-N 0 0 395.484 3.662 50 30 GHEARN C=CCn1c(=O)c2ccc(C(=O)NC3(c4ccccc4)CCC3)cc2[n-]c1=S ZINC000041842977 857294075 /nfs/dbraw/zinc/29/40/75/857294075.db2.gz YEACTHMLAHDQTI-UHFFFAOYSA-N 0 0 391.496 3.680 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 ZINC000009691919 857314632 /nfs/dbraw/zinc/31/46/32/857314632.db2.gz XGCLIBNMKUKUTQ-FPTDNZKUSA-N 0 0 381.476 3.504 50 30 GHEARN CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@@H](O)c1ccccc1 ZINC000038148342 863054709 /nfs/dbraw/zinc/05/47/09/863054709.db2.gz UYNCFCUHRNOSCN-GMAHTHKFSA-N 0 0 390.568 3.678 50 30 in-vitro GHEARN C=C(C)COc1ccc(CN2CCOc3ccc(CO)cc3C2)cc1OCC ZINC000823364561 863062674 /nfs/dbraw/zinc/06/26/74/863062674.db2.gz VXXVOCLZDQDURI-UHFFFAOYSA-N 0 0 383.488 3.927 50 30 GHEARN CCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c1C#N ZINC000002431306 858976457 /nfs/dbraw/zinc/97/64/57/858976457.db2.gz QWBGJPMBALGIKT-UHFFFAOYSA-N 0 0 395.872 3.976 50 30 GHEARN Cc1c(S(=O)(=O)NC2(C#N)CCCCCC2)cnn1-c1ccc(Cl)cc1 ZINC000095944026 860710400 /nfs/dbraw/zinc/71/04/00/860710400.db2.gz NCQBKNGJZBNANW-UHFFFAOYSA-N 0 0 392.912 3.729 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1 ZINC000096002686 860744033 /nfs/dbraw/zinc/74/40/33/860744033.db2.gz DGVIKXJATUELEU-KRWDZBQOSA-N 0 0 378.398 3.507 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC(CCn2cccn2)CC1 ZINC000827910686 865140884 /nfs/dbraw/zinc/14/08/84/865140884.db2.gz UZVWKLNFUGTDRZ-UHFFFAOYSA-N 0 0 377.488 3.719 50 30 GHEARN N#CCCCSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 ZINC000007781626 882041977 /nfs/dbraw/zinc/04/19/77/882041977.db2.gz FVNHJYXWPAGNTP-UHFFFAOYSA-N 0 0 379.489 3.656 50 30 GHEARN Cn1cc(C#N)cc1C(=O)N(CCc1ccc(Cl)cc1)Cc1ccncc1 ZINC000215953637 897997241 /nfs/dbraw/zinc/99/72/41/897997241.db2.gz ZWYNMRRZOXOKIQ-UHFFFAOYSA-N 0 0 378.863 3.830 50 30 GHEARN O=c1c(C=[NH+]C2CCCCC2)c(C(F)(F)F)[n-]n1-c1ccc([N+](=O)[O-])cc1 ZINC000002490593 900779810 /nfs/dbraw/zinc/77/98/10/900779810.db2.gz SUGJRUCQGCTPCI-UFFVCSGVSA-N 0 0 382.342 3.844 50 30 GHEARN COc1ccc(-c2cc(-c3ccc(O)cc3OC)c(C#N)c(N)n2)cc1OC ZINC000067688901 901062449 /nfs/dbraw/zinc/06/24/49/901062449.db2.gz SVVSDDPKIPZUEJ-UHFFFAOYSA-N 0 0 377.400 3.601 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2cccc(I)c2)C1(C#N)C#N ZINC000096580147 914796765 /nfs/dbraw/zinc/79/67/65/914796765.db2.gz RSKQSIRTNVSBNJ-STQMWFEESA-N 0 0 378.213 3.653 50 30 GHEARN Cc1cn2c(/C=C/C(=O)OCc3cn4ccccc4c3C#N)c(C)nc2s1 ZINC000089702076 910082934 /nfs/dbraw/zinc/08/29/34/910082934.db2.gz NPPDNHSEDWRPKX-VOTSOKGWSA-N 0 0 376.441 3.894 50 30 GHEARN CC(=NNC1=NS(=O)(=O)c2ccccc21)C(c1ccccc1)c1ccccc1 ZINC000254378283 916584236 /nfs/dbraw/zinc/58/42/36/916584236.db2.gz PRHGGBMKPFTHAU-UHFFFAOYSA-N 0 0 389.480 3.933 50 30 GHEARN COc1ccc(CN=Nc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1 ZINC000254391451 916626650 /nfs/dbraw/zinc/62/66/50/916626650.db2.gz DDZZMKUOVHHFLQ-UHFFFAOYSA-N 0 0 387.486 3.668 50 30 GHEARN COc1cc(C=NO[C@H](C)C(=O)N(C)c2ccccc2)cc(Cl)c1OC ZINC000254482772 916736943 /nfs/dbraw/zinc/73/69/43/916736943.db2.gz CYMLMBJCBCKYFO-CYBMUJFWSA-N 0 0 376.840 3.759 50 30 GHEARN COc1cc(C=Nn2cnc3scc(-c4cccs4)c3c2=O)ccc1O ZINC000254489834 916758010 /nfs/dbraw/zinc/75/80/10/916758010.db2.gz IFDFCXCIYCRDOL-UHFFFAOYSA-N 0 0 383.454 3.783 50 30 GHEARN CC[C@@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000254825371 917063464 /nfs/dbraw/zinc/06/34/64/917063464.db2.gz FNMULTPXTBQOIO-JOCHJYFZSA-N 0 0 387.443 3.594 50 30 GHEARN O=C(ON=C1C=CC(=O)C=C1)c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1 ZINC000001184345 1021252166 /nfs/dbraw/zinc/25/21/66/1021252166.db2.gz MBDRRPNQMBJZSA-AWEZNQCLSA-N 0 0 393.239 3.767 50 30 GHEARN N#CC1(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CCCCC1 ZINC000006532070 230849072 /nfs/dbraw/zinc/84/90/72/230849072.db2.gz FDHWBGBOEPEYLA-UHFFFAOYSA-N 0 0 395.532 3.639 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2csc(Br)c2)cc1 ZINC000097015640 231002199 /nfs/dbraw/zinc/00/21/99/231002199.db2.gz IQVZKHJDINOUFZ-BAQGIRSFSA-N 0 0 394.290 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1 ZINC000004814699 206227750 /nfs/dbraw/zinc/22/77/50/206227750.db2.gz CGVUQUNQRNCDLR-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O ZINC000004727542 206228022 /nfs/dbraw/zinc/22/80/22/206228022.db2.gz TUXYQTNYVMZZQA-JOCHJYFZSA-N 0 0 396.874 3.542 50 30 GHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccnc1 ZINC000008471381 206244103 /nfs/dbraw/zinc/24/41/03/206244103.db2.gz CTAITQIZQXPQLP-UHFFFAOYSA-N 0 0 395.488 3.649 50 30 GHEARN C=CCNC(=O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000006053845 206229437 /nfs/dbraw/zinc/22/94/37/206229437.db2.gz YXIOQIYYGOFVHT-UHFFFAOYSA-N 0 0 375.509 3.765 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(Br)cc(OC)c2O)SC1=S ZINC000001215494 206248909 /nfs/dbraw/zinc/24/89/09/206248909.db2.gz RUDHUXWKFZCOJB-IZZDOVSWSA-N 0 0 386.292 3.551 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1cccc(Cl)c1 ZINC000002463614 206249384 /nfs/dbraw/zinc/24/93/84/206249384.db2.gz TTWYMDVGDMDVDJ-IAQYHMDHSA-N 0 0 376.865 3.718 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(SC)cc1 ZINC000002502008 206249613 /nfs/dbraw/zinc/24/96/13/206249613.db2.gz XDMPPEDXVDEHDG-QGZVFWFLSA-N 0 0 388.514 3.788 50 30 GHEARN O=C1c2ccc(O)cc2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000006101999 206294735 /nfs/dbraw/zinc/29/47/35/206294735.db2.gz XDANMVGBNRBXPG-WCSRMQSCSA-N 0 0 375.174 3.637 50 30 GHEARN Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1 ZINC000000663436 206314711 /nfs/dbraw/zinc/31/47/11/206314711.db2.gz XXLKVGMFWLLNDZ-UHFFFAOYSA-N 0 0 391.456 3.531 50 30 GHEARN COC(=O)C1=C(SC)N(c2ccc(OC)cc2)[C@@H](c2ccccc2)CC1=O ZINC000000707799 206317362 /nfs/dbraw/zinc/31/73/62/206317362.db2.gz UUKKRSCMZAAIKV-QGZVFWFLSA-N 0 0 383.469 3.963 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccncc2)o1 ZINC000000796036 206321738 /nfs/dbraw/zinc/32/17/38/206321738.db2.gz FTXHVTXTNNAMHO-FQEVSTJZSA-N 0 0 388.423 3.804 50 30 GHEARN Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852714 206327379 /nfs/dbraw/zinc/32/73/79/206327379.db2.gz PBIOYGUVAXOEOW-FGEXJBCWSA-N 0 0 393.442 3.745 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000001010102 206341649 /nfs/dbraw/zinc/34/16/49/206341649.db2.gz XKTPRPYCGZPPHS-DNVCBOLYSA-N 0 0 393.414 3.684 50 30 GHEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@@H]1N(O)C(=O)Nc1ccccc1 ZINC000001054998 206347627 /nfs/dbraw/zinc/34/76/27/206347627.db2.gz UVAHYLAZCRESMS-XWAFYUISSA-N 0 0 390.490 3.975 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1ncn(-c3ccccc3)n1)CCCC2 ZINC000001113360 206353588 /nfs/dbraw/zinc/35/35/88/206353588.db2.gz URRMPWMUUOMBLF-UHFFFAOYSA-N 0 0 395.513 3.810 50 30 aggregator GHEARN COCc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000002769607 206433487 /nfs/dbraw/zinc/43/34/87/206433487.db2.gz ZBZNJNLBHBNIKM-FQEVSTJZSA-N 0 0 399.487 3.619 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC ZINC000002776591 206434339 /nfs/dbraw/zinc/43/43/39/206434339.db2.gz VVFAQQJSTJHJFY-HXUWFJFHSA-N 0 0 385.460 3.625 50 30 GHEARN COc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC ZINC000004491613 206524352 /nfs/dbraw/zinc/52/43/52/206524352.db2.gz UIEMICXUVJAWFL-GEVRCRHISA-N 0 0 376.281 3.854 50 30 GHEARN COc1cc(/C=C/c2nc(C#N)c(N3CCC(C)CC3)o2)cc(OC)c1OC ZINC000004867120 206563640 /nfs/dbraw/zinc/56/36/40/206563640.db2.gz FRJXOPBUOJQFSL-AATRIKPKSA-N 0 0 383.448 3.979 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(F)cc4)nc3c2[C@@H]1c1ccco1 ZINC000005345921 206606189 /nfs/dbraw/zinc/60/61/89/206606189.db2.gz ZSMJEMAGLQHBSL-QGZVFWFLSA-N 0 0 390.374 3.911 50 30 GHEARN COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000005645105 206623331 /nfs/dbraw/zinc/62/33/31/206623331.db2.gz YXPNKGAUKZYHSX-NRFANRHFSA-N 0 0 389.455 3.697 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006758298 206672541 /nfs/dbraw/zinc/67/25/41/206672541.db2.gz PSQCBFSUPJANGD-TZIWHRDSSA-N 0 0 395.411 3.923 50 30 GHEARN N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418311 206894604 /nfs/dbraw/zinc/89/46/04/206894604.db2.gz FLODYOCPHXTGEG-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN Cc1nc(C(=N)NOC(=O)c2c(C)onc2-c2ccccc2Cl)cs1 ZINC000015924114 207067367 /nfs/dbraw/zinc/06/73/67/207067367.db2.gz VDCZTLLMZMHYOW-UHFFFAOYSA-N 0 0 376.825 3.546 50 30 GHEARN Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018196241 207095179 /nfs/dbraw/zinc/09/51/79/207095179.db2.gz KCTYMXTWPYUJTL-PIGZYNQJSA-N 0 0 397.891 3.991 50 30 GHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000018204267 207095733 /nfs/dbraw/zinc/09/57/33/207095733.db2.gz IFPFTCBABLLVRJ-FOIQADDNSA-N 0 0 379.456 3.769 50 30 GHEARN CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCc1ccccc1 ZINC000018249849 207096620 /nfs/dbraw/zinc/09/66/20/207096620.db2.gz KWOIUASUMXVCPZ-PXLXIMEGSA-N 0 0 378.432 3.688 50 30 GHEARN N#Cc1c(SCC(=O)N2CCCCC2)nc(N2CCCC2)c2c1CCCC2 ZINC000020588476 207204311 /nfs/dbraw/zinc/20/43/11/207204311.db2.gz QKYRUMQNPREVMU-UHFFFAOYSA-N 0 0 384.549 3.537 50 30 GHEARN Cc1nc2ccccc2c(C)c1CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023436968 207277696 /nfs/dbraw/zinc/27/76/96/207277696.db2.gz OLKCLSRGDHMGPL-UHFFFAOYSA-N 0 0 398.510 3.610 50 30 GHEARN N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000027794217 207331988 /nfs/dbraw/zinc/33/19/88/207331988.db2.gz BSMPPQZYRSVZEE-QGZVFWFLSA-N 0 0 398.463 3.899 50 30 GHEARN N#Cc1ccccc1OCC(=O)N1N=C(c2ccco2)C[C@H]1c1cccs1 ZINC000032852828 207413006 /nfs/dbraw/zinc/41/30/06/207413006.db2.gz PLFNIRLFLXEMNK-INIZCTEOSA-N 0 0 377.425 3.969 50 30 GHEARN N#Cc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1 ZINC000064798306 207811592 /nfs/dbraw/zinc/81/15/92/207811592.db2.gz OLZSKWFUFXHERV-INIZCTEOSA-N 0 0 394.477 3.927 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C\c1cccc(C(F)(F)F)c1 ZINC000096458414 208316543 /nfs/dbraw/zinc/31/65/43/208316543.db2.gz ADFUJUVWHYAFLL-PLNGDYQASA-N 0 0 380.347 3.834 50 30 GHEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1 ZINC000101317179 208390479 /nfs/dbraw/zinc/39/04/79/208390479.db2.gz MEBCBUMWMBEBLY-UHFFFAOYSA-N 0 0 387.439 3.755 50 30 biogenic GHEARN C#CCSc1nnc(Cn2c3ccccc3sc2=O)n1-c1ccccc1C ZINC000004062270 208534086 /nfs/dbraw/zinc/53/40/86/208534086.db2.gz ZNFBMBHNGXRPPE-UHFFFAOYSA-N 0 0 392.509 3.726 50 30 GHEARN C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccc(C(C)C)cc2)s1 ZINC000006609388 208681101 /nfs/dbraw/zinc/68/11/01/208681101.db2.gz RPOXPSKTJRCICV-UHFFFAOYSA-N 0 0 391.522 3.509 50 30 GHEARN CCCCn1c2ccc(S(=O)(=O)N(CC)CC)cc2nc1S[C@@H](C)C#N ZINC000006101571 208723280 /nfs/dbraw/zinc/72/32/80/208723280.db2.gz HWPCFLTZJOFBFJ-AWEZNQCLSA-N 0 0 394.566 3.871 50 30 GHEARN COc1cc([N+](=O)[O-])ccc1-c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)o1 ZINC000015685847 533133709 /nfs/dbraw/zinc/13/37/09/533133709.db2.gz GDPMRRFZJKEICX-GRSHGNNSSA-N 0 0 383.320 3.613 50 30 GHEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccccc1OC(F)F ZINC000032957670 208992308 /nfs/dbraw/zinc/99/23/08/208992308.db2.gz RZGMVPAGPJOMBV-UHFFFAOYSA-N 0 0 386.310 3.701 50 30 GHEARN CCc1c(C(=O)Nc2cccc(C#N)c2)nnn1-c1ccc(OC(F)F)cc1 ZINC000252496820 209035459 /nfs/dbraw/zinc/03/54/59/209035459.db2.gz PSJXOSMABZQWKF-UHFFFAOYSA-N 0 0 383.358 3.555 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1 ZINC000004656267 209081900 /nfs/dbraw/zinc/08/19/00/209081900.db2.gz QTGRFXKCKICBQW-RVDMUPIBSA-N 0 0 376.206 3.542 50 30 GHEARN C=C(C)COc1cccc(C(=O)N(CCCn2ccnc2)Cc2cccnc2)c1 ZINC000055167461 518619036 /nfs/dbraw/zinc/61/90/36/518619036.db2.gz MQSRJFJKIRBOAW-UHFFFAOYSA-N 0 0 390.487 3.966 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1sc2ncn(C)c(=O)c2c1C ZINC000058097156 518780978 /nfs/dbraw/zinc/78/09/78/518780978.db2.gz LJEUVRBTMYIDSP-UHFFFAOYSA-N 0 0 393.921 3.847 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(C)cc1 ZINC000007720225 518797155 /nfs/dbraw/zinc/79/71/55/518797155.db2.gz DAVREBVHOCXKHP-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCCCC1 ZINC000035991305 518840766 /nfs/dbraw/zinc/84/07/66/518840766.db2.gz LNHQKRRALIRLCU-NRFANRHFSA-N 0 0 397.519 3.550 50 30 GHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CCC1 ZINC000013351090 518884320 /nfs/dbraw/zinc/88/43/20/518884320.db2.gz YVKSUFYIHVBWTM-UHFFFAOYSA-N 0 0 398.528 3.828 50 30 GHEARN C=CCNC(=O)c1cc(C(=O)[C@@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1 ZINC000003105483 518932624 /nfs/dbraw/zinc/93/26/24/518932624.db2.gz VPJCNCRZSGJXSO-VIFPVBQESA-N 0 0 385.773 3.984 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3nc(C)c(C)s3)cs2)c1C ZINC000033019272 519123180 /nfs/dbraw/zinc/12/31/80/519123180.db2.gz OUZUUFWGSDCIOY-UHFFFAOYSA-N 0 0 387.534 3.929 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)c1C ZINC000006098676 519171242 /nfs/dbraw/zinc/17/12/42/519171242.db2.gz UMKNQRXJARMTNZ-UHFFFAOYSA-N 0 0 381.505 3.858 50 30 GHEARN C=CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)NC1CC1 ZINC000017078996 519175875 /nfs/dbraw/zinc/17/58/75/519175875.db2.gz BZNBYVYCOPVNMW-UHFFFAOYSA-N 0 0 386.565 3.594 50 30 GHEARN C=CCn1c(CN(C)Cc2cc3ccccc3[nH]2)nnc1SC[C@H]1CCCO1 ZINC000014975251 519179017 /nfs/dbraw/zinc/17/90/17/519179017.db2.gz QVIRMCVCAQSIQI-GOSISDBHSA-N 0 0 397.548 3.849 50 30 GHEARN C=CCn1c(SCC(=O)OC(C)C)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033274011 519229552 /nfs/dbraw/zinc/22/95/52/519229552.db2.gz FFSXEYIFFJVBNK-UHFFFAOYSA-N 0 0 397.500 3.632 50 30 GHEARN C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1 ZINC000004999364 519254032 /nfs/dbraw/zinc/25/40/32/519254032.db2.gz JSINOHKCRGNYQR-LBPRGKRZSA-N 0 0 379.445 3.814 50 30 GHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)ccn3)nc21 ZINC000000856937 519264477 /nfs/dbraw/zinc/26/44/77/519264477.db2.gz AVMVMDOQEQFVRB-UHFFFAOYSA-N 0 0 390.472 3.600 50 30 GHEARN CCCCCCCNC(=O)[C@H]1CC(=O)N(C)C(=Nc2ccc(OC)cc2)S1 ZINC000252626171 520053170 /nfs/dbraw/zinc/05/31/70/520053170.db2.gz QXVNYGOVPQWLGF-QGZVFWFLSA-N 0 0 391.537 3.733 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O ZINC000101662251 520067679 /nfs/dbraw/zinc/06/76/79/520067679.db2.gz WYPRNZWURRAJPP-IBGZPJMESA-N 0 0 381.423 3.574 50 30 GHEARN CCCOc1ccc(C(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000004659719 520338280 /nfs/dbraw/zinc/33/82/80/520338280.db2.gz ZRPGJQCONOGPBB-UHFFFAOYSA-N 0 0 377.238 3.715 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F ZINC000103087442 520558996 /nfs/dbraw/zinc/55/89/96/520558996.db2.gz VOEZPYJAKKEGGZ-SELCWUDQSA-N 0 0 398.390 3.956 50 30 GHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccccc2F)C(=S)SC1(C)C ZINC000004795073 520633164 /nfs/dbraw/zinc/63/31/64/520633164.db2.gz LPUCBTOGWHABAG-XLTHYULKSA-N 0 0 398.529 3.799 50 30 GHEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000027547968 520801545 /nfs/dbraw/zinc/80/15/45/520801545.db2.gz SNISJZQNSCVXPO-LJQANCHMSA-N 0 0 395.409 3.966 50 30 GHEARN CCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc(=O)c1O ZINC000004667475 521447916 /nfs/dbraw/zinc/44/79/16/521447916.db2.gz ZASHVNBBZIKTAZ-VQHVLOKHSA-N 0 0 375.218 3.810 50 30 GHEARN COC(=O)c1cc(/N=C/c2c(O)ccc3ccccc32)ccc1N1CCOCC1 ZINC000102414103 521797531 /nfs/dbraw/zinc/79/75/31/521797531.db2.gz BJELQHPFCRYKQZ-BUVRLJJBSA-N 0 0 390.439 3.919 50 30 GHEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccccc3)C(C)=O)n2C)cc1 ZINC000013809788 523258518 /nfs/dbraw/zinc/25/85/18/523258518.db2.gz FDBPLEJTWKVLAD-RELWKKBWSA-N 0 0 381.461 3.597 50 30 GHEARN COc1ccc(C=Nn2cc(O)c(-c3nc4ccccc4s3)c2N)cc1O ZINC000102727657 523441961 /nfs/dbraw/zinc/44/19/61/523441961.db2.gz YOUVTKCQUAQQLV-QFGMBERTSA-N 0 0 380.429 3.607 50 30 GHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc(C#N)cc1 ZINC000002791431 523455016 /nfs/dbraw/zinc/45/50/16/523455016.db2.gz RXQJRRMEXFQPDX-SRZZPIQSSA-N 0 0 379.445 3.591 50 30 GHEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000002792368 523459208 /nfs/dbraw/zinc/45/92/08/523459208.db2.gz DFHYPLLDMOCGIA-AWQFTUOYSA-N 0 0 399.432 3.627 50 30 GHEARN CN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100567268 523668832 /nfs/dbraw/zinc/66/88/32/523668832.db2.gz ZTVAMYMOVFQCDS-HNNXBMFYSA-N 0 0 391.855 3.751 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\c1ccccc1 ZINC000002777482 523785720 /nfs/dbraw/zinc/78/57/20/523785720.db2.gz ZFKJXRBRMCKXPI-PQDITWEDSA-N 0 0 384.457 3.651 50 30 GHEARN CCc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1 ZINC000013778080 523873126 /nfs/dbraw/zinc/87/31/26/523873126.db2.gz AKVRTMYWOXCHIQ-MOSHPQCFSA-N 0 0 379.412 3.696 50 30 GHEARN CN(C)/C=C(\C(=O)c1ccc(Cl)c(Cl)c1)c1nnnn1-c1ccccc1 ZINC000012368355 523968020 /nfs/dbraw/zinc/96/80/20/523968020.db2.gz VFUNFWPHNHBBEE-SDNWHVSQSA-N 0 0 388.258 3.755 50 30 GHEARN CN1N=C(c2cc3c(cc2F)NC(=O)CC3)CS/C1=N\Cc1ccccc1 ZINC000055048199 524030914 /nfs/dbraw/zinc/03/09/14/524030914.db2.gz YUIPMQIEIYCCJV-XDOYNYLZSA-N 0 0 382.464 3.649 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000018029565 524052716 /nfs/dbraw/zinc/05/27/16/524052716.db2.gz ZUNOVQFYHOWXKI-YWZLYKJASA-N 0 0 379.456 3.517 50 30 GHEARN COc1ccc(C[C@@H]2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 ZINC000013477838 524142333 /nfs/dbraw/zinc/14/23/33/524142333.db2.gz YUAUBWHUKBUZSH-HNNXBMFYSA-N 0 0 391.290 3.920 50 30 GHEARN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2ccccc2C)c1 ZINC000006491572 524847858 /nfs/dbraw/zinc/84/78/58/524847858.db2.gz VHZUUYUENRFLOW-GOSISDBHSA-N 0 0 380.444 3.998 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000033448751 525132220 /nfs/dbraw/zinc/13/22/20/525132220.db2.gz BUPQYDANUKCJPW-JPFBCYGGSA-N 0 0 387.435 3.995 50 30 GHEARN C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)N(CCC#N)c1ccccc1 ZINC000036802163 525893126 /nfs/dbraw/zinc/89/31/26/525893126.db2.gz JTMFZBDKWYPDDF-AWEZNQCLSA-N 0 0 379.441 3.788 50 30 GHEARN Cc1nnc(NC(=O)[C@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 ZINC000020706929 526323127 /nfs/dbraw/zinc/32/31/27/526323127.db2.gz KZYXGQIOFWGDJT-NSHDSACASA-N 0 0 399.442 3.664 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)CCCCC1 ZINC000006351644 526437367 /nfs/dbraw/zinc/43/73/67/526437367.db2.gz GHYSMCRMRQXYFZ-UHFFFAOYSA-N 0 0 378.428 3.978 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc2c(c1)OCO2 ZINC000002154844 526443216 /nfs/dbraw/zinc/44/32/16/526443216.db2.gz HQJPELHJTXCCNR-ZBKNUEDVSA-N 0 0 387.347 3.646 50 30 biogenic GHEARN N#CCCN(C(=O)COC(=O)c1cccc(Br)c1)c1ccccc1 ZINC000005900685 526450169 /nfs/dbraw/zinc/45/01/69/526450169.db2.gz JSWDJFUAGWABED-UHFFFAOYSA-N 0 0 387.233 3.553 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1ccccc1Br)c1ccccc1 ZINC000005059252 526451109 /nfs/dbraw/zinc/45/11/09/526451109.db2.gz BRPSXWKRWHXGPP-UHFFFAOYSA-N 0 0 387.233 3.553 50 30 GHEARN N#Cc1ccc(-c2csc(C3=C(N)N(CC4CCCCC4)CC3=O)n2)cc1 ZINC000034769743 526582926 /nfs/dbraw/zinc/58/29/26/526582926.db2.gz NEGKWMCSFCJQNL-UHFFFAOYSA-N 0 0 378.501 3.774 50 30 GHEARN NC(=NOCc1csc(Br)c1)c1ccnc(N2CCCCC2)c1 ZINC000058498776 526804230 /nfs/dbraw/zinc/80/42/30/526804230.db2.gz NPEDHYXJGSNZSJ-UHFFFAOYSA-N 0 0 395.326 3.733 50 30 GHEARN NC(=NOCc1cc(-c2ccccc2)no1)c1cccnc1N1CCCCC1 ZINC000058498132 526805347 /nfs/dbraw/zinc/80/53/47/526805347.db2.gz WNEHFAZOJCSCIP-UHFFFAOYSA-N 0 0 377.448 3.564 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Cl)c1 ZINC000002821973 526824922 /nfs/dbraw/zinc/82/49/22/526824922.db2.gz DWJSXKMCACRZHE-YOEHRIQHSA-N 0 0 387.819 3.690 50 30 GHEARN O=C(/C=C/N1CCN(Cc2ccccc2F)CC1)c1cccc(OC(F)F)c1 ZINC000020028583 527596606 /nfs/dbraw/zinc/59/66/06/527596606.db2.gz WTFLCHABRJEECD-CMDGGOBGSA-N 0 0 390.405 3.941 50 30 GHEARN O=C(C=CC=Cc1ccccc1)C[C@]1(O)C(=O)Nc2ccc(Br)cc21 ZINC000002087682 527596659 /nfs/dbraw/zinc/59/66/59/527596659.db2.gz CQIGURIVHUVBSH-DXVALISGSA-N 0 0 398.256 3.818 50 30 biogenic GHEARN CCNC(=O)COc1ccc(/C=C2/C(=O)c3c(c(C)ccc3O)[C@H]2C)cc1OC ZINC000096935774 528108714 /nfs/dbraw/zinc/10/87/14/528108714.db2.gz UOZJRJIVFAGZGZ-KNGSKEOJSA-N 0 0 395.455 3.608 50 30 GHEARN CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1 ZINC000014693148 560224627 /nfs/dbraw/zinc/22/46/27/560224627.db2.gz DOUKEKLEUAGITQ-RSFMTLALSA-N 0 0 389.879 3.873 50 30 biogenic,in-vitro GHEARN CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000726603 570221070 /nfs/dbraw/zinc/22/10/70/570221070.db2.gz QYTVJXNUVXFQIC-HXUWFJFHSA-N 0 0 385.460 3.710 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000000753383 570221951 /nfs/dbraw/zinc/22/19/51/570221951.db2.gz MTJXLPQKIVWXLG-IBGZPJMESA-N 0 0 397.471 3.640 50 30 GHEARN CCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCc1ccc(Cl)cc1 ZINC000001151121 570249160 /nfs/dbraw/zinc/24/91/60/570249160.db2.gz FIBTUSIYPRLKKW-HZHRSRAPSA-N 0 0 387.911 3.899 50 30 GHEARN C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C(=C)C ZINC000002555320 570290600 /nfs/dbraw/zinc/29/06/00/570290600.db2.gz JTNUTCQSBBMBTF-UHFFFAOYSA-N 0 0 398.246 3.766 50 30 GHEARN C=CCSc1ccccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000012924113 570295720 /nfs/dbraw/zinc/29/57/20/570295720.db2.gz RXPMWVCNUOKTKJ-UHFFFAOYSA-N 0 0 380.469 3.866 50 30 GHEARN C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccs2)c1 ZINC000017044007 570322342 /nfs/dbraw/zinc/32/23/42/570322342.db2.gz REDODOAASOUDEO-UHFFFAOYSA-O 0 0 398.493 3.587 50 30 GHEARN COC(=O)c1ccc([C@@H]2[C@@H](C(C)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000000804020 570345533 /nfs/dbraw/zinc/34/55/33/570345533.db2.gz TTYFPQQXVOHDAF-VSKRKVRLSA-N 0 0 397.434 3.589 50 30 GHEARN CCOc1ccc(Br)c(/C=N/NC(=S)NC2CCCCC2)c1 ZINC000004210959 570363004 /nfs/dbraw/zinc/36/30/04/570363004.db2.gz AKJGGTXRHKWWMU-WOJGMQOQSA-N 0 0 384.343 3.979 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004918384 570365699 /nfs/dbraw/zinc/36/56/99/570365699.db2.gz VOFNWOPUBIYSGL-FPOVZHCZSA-N 0 0 395.411 3.923 50 30 GHEARN Cc1cccc2c1N(C)C(=O)/C2=C1\S/C(=N/c2ccccc2Cl)NC1=O ZINC000004470419 570376182 /nfs/dbraw/zinc/37/61/82/570376182.db2.gz GCCIKRPOPXAZHN-PEZBUJJGSA-N 0 0 383.860 3.887 50 30 GHEARN CC(=Cc1ccc(I)cc1)C(=O)c1c(C)cc(C)[nH]c1=O ZINC000004631312 570389037 /nfs/dbraw/zinc/38/90/37/570389037.db2.gz YJEDHDYTXIBKAD-PKNBQFBNSA-N 0 0 393.224 3.883 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2c(Cl)cccc2Cl)cc1[N+](=O)[O-] ZINC000004699171 570394504 /nfs/dbraw/zinc/39/45/04/570394504.db2.gz GXNWXOBNRIHYQP-CAOOACKPSA-N 0 0 388.232 3.522 50 30 GHEARN COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1cccc(C#N)c1 ZINC000006401196 570404856 /nfs/dbraw/zinc/40/48/56/570404856.db2.gz LYEKCVOAPZPRIP-UHFFFAOYSA-N 0 0 394.349 3.620 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCC[C@@H](C(=O)N4CCC(C)CC4)C3)o2)cc1 ZINC000072238709 570411304 /nfs/dbraw/zinc/41/13/04/570411304.db2.gz QNJVSQTUBBJANM-LJQANCHMSA-N 0 0 392.503 3.997 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004906682 570416823 /nfs/dbraw/zinc/41/68/23/570416823.db2.gz NZRPOKBPRTWDSW-GCJKJVERSA-N 0 0 395.499 3.939 50 30 biogenic GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000004987508 570421870 /nfs/dbraw/zinc/42/18/70/570421870.db2.gz UVIJFKXVUDECGM-CRAIPNDOSA-N 0 0 377.440 3.708 50 30 GHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)ccc1O ZINC000004987321 570421904 /nfs/dbraw/zinc/42/19/04/570421904.db2.gz FVEDVONQRVSCPX-SJORKVTESA-N 0 0 377.440 3.714 50 30 GHEARN COC(=O)c1ccc([C@H]2C3=C(NC4=C2C(=O)CCC4)c2ccccc2C3=O)cc1 ZINC000005045075 570425525 /nfs/dbraw/zinc/42/55/25/570425525.db2.gz BRWXDMCZGMGPTA-LJQANCHMSA-N 0 0 385.419 3.775 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2cccc(Br)c2)cc1 ZINC000239038554 570428013 /nfs/dbraw/zinc/42/80/13/570428013.db2.gz DKOVRJBLXCUCGF-UHFFFAOYSA-N 0 0 389.278 3.887 50 30 GHEARN CCN1CCN(c2oc(-c3ccc(OCc4ccccc4)cc3)nc2C#N)CC1 ZINC000005150836 570428551 /nfs/dbraw/zinc/42/85/51/570428551.db2.gz AEQJOTROIMHRGC-UHFFFAOYSA-N 0 0 388.471 3.934 50 30 GHEARN C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000239378424 570429755 /nfs/dbraw/zinc/42/97/55/570429755.db2.gz OUBIGLZJPLNSOY-MYDTUXCISA-N 0 0 387.479 3.928 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245311992 570435443 /nfs/dbraw/zinc/43/54/43/570435443.db2.gz RLWFGRFNTJCAKV-HCXYKTFWSA-N 0 0 393.805 3.518 50 30 GHEARN Cc1cc2c(c(O)c1)C(=O)/C(=C/c1cc(Br)cc3c1OCOC3)O2 ZINC000011865213 570440239 /nfs/dbraw/zinc/44/02/39/570440239.db2.gz SJAZSQOXSUAALB-UUASQNMZSA-N 0 0 389.201 3.946 50 30 GHEARN CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2csc(-c3ccco3)n2)c1 ZINC000089322654 570446568 /nfs/dbraw/zinc/44/65/68/570446568.db2.gz UKHVGWRFVDVQPY-CMDGGOBGSA-N 0 0 388.470 3.550 50 30 GHEARN Cc1ccc(N2N=C(C(=O)OCc3ccc(C#N)cc3)CCC2=O)cc1Cl ZINC000011952572 570450547 /nfs/dbraw/zinc/45/05/47/570450547.db2.gz MTXHOSQHLGRHDL-UHFFFAOYSA-N 0 0 381.819 3.746 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006001970 570464054 /nfs/dbraw/zinc/46/40/54/570464054.db2.gz KOUADNLKSFBVHX-HNNXBMFYSA-N 0 0 397.500 3.788 50 30 GHEARN COc1ccccc1NC(=O)Cc1nc(COc2ccccc2C#N)cs1 ZINC000006582602 570484783 /nfs/dbraw/zinc/48/47/83/570484783.db2.gz HOMWUTABKCLIHD-UHFFFAOYSA-N 0 0 379.441 3.784 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)s1 ZINC000006622069 570485359 /nfs/dbraw/zinc/48/53/59/570485359.db2.gz ACWGEVVBWNDRGI-QGZVFWFLSA-N 0 0 391.452 3.938 50 30 GHEARN COc1ccc2c(c1)C(=O)/C(=C/c1cc(OC)c(OC(F)F)c(OC)c1)CO2 ZINC000022958272 570513600 /nfs/dbraw/zinc/51/36/00/570513600.db2.gz IFQLQQGGRVYCGM-WUXMJOGZSA-N 0 0 392.354 3.973 50 30 GHEARN COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C#N)cc3F)n2)cc1 ZINC000064747223 570531828 /nfs/dbraw/zinc/53/18/28/570531828.db2.gz KJFJPOFXFMMBGJ-GOSISDBHSA-N 0 0 392.390 3.733 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000008969546 570545047 /nfs/dbraw/zinc/54/50/47/570545047.db2.gz HWUJXFSNYBZNDQ-SFHVURJKSA-N 0 0 380.400 3.973 50 30 GHEARN NC(=NOCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1 ZINC000005295483 570549314 /nfs/dbraw/zinc/54/93/14/570549314.db2.gz GDGSUVMOEMRLKJ-UHFFFAOYSA-N 0 0 375.428 3.541 50 30 GHEARN COc1ccc([C@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(O)c4)nn32)cc1 ZINC000006732506 570557298 /nfs/dbraw/zinc/55/72/98/570557298.db2.gz NVYRELADKXNHTB-FQEVSTJZSA-N 0 0 388.427 3.681 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@H]2c2cccc(O)c2)cc1 ZINC000005409015 570586393 /nfs/dbraw/zinc/58/63/93/570586393.db2.gz RGYARUQPTKANAB-FQEVSTJZSA-N 0 0 386.407 3.879 50 30 GHEARN Cc1nc(-c2ccc(-n3cc(C(=O)Nc4cccc(C#N)c4)c(C)n3)cc2)no1 ZINC000032999152 570588925 /nfs/dbraw/zinc/58/89/25/570588925.db2.gz XMXFIHCVHDCKRQ-UHFFFAOYSA-N 0 0 384.399 3.663 50 30 GHEARN CCN(CC)C(=O)c1sc(NC(=O)CCc2ccc(OC)cc2)c(C#N)c1C ZINC000005470640 570604849 /nfs/dbraw/zinc/60/48/49/570604849.db2.gz LVSGHIMGRHNSKV-UHFFFAOYSA-N 0 0 399.516 3.990 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)C1CC1 ZINC000006866308 570655174 /nfs/dbraw/zinc/65/51/74/570655174.db2.gz COBAANYMGQDTQQ-MRXNPFEDSA-N 0 0 396.512 3.756 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 ZINC000012418247 570670869 /nfs/dbraw/zinc/67/08/69/570670869.db2.gz IKZCBUFHOCRGPR-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccco1)c1cccs1 ZINC000585146753 570713168 /nfs/dbraw/zinc/71/31/68/570713168.db2.gz LCEJKGFUXFPBME-CQSZACIVSA-N 0 0 399.859 3.753 50 30 GHEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1ccc(Cl)cc1Cl ZINC000253530005 570733092 /nfs/dbraw/zinc/73/30/92/570733092.db2.gz ANMXEFOUEGTNPV-UHFFFAOYSA-N 0 0 384.226 3.986 50 30 GHEARN COc1ccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)cc1 ZINC000013686123 570774410 /nfs/dbraw/zinc/77/44/10/570774410.db2.gz YQQPQADAOSBLTQ-UZLBHIALSA-N 0 0 385.533 3.855 50 30 GHEARN CCOC(=O)c1nn(-c2ccc(Br)cc2)c(-c2ccco2)c1C#N ZINC000005952997 570808155 /nfs/dbraw/zinc/80/81/55/570808155.db2.gz KFHWHBBLJGZEMQ-UHFFFAOYSA-N 0 0 386.205 3.943 50 30 GHEARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1C#N ZINC000005688335 570809972 /nfs/dbraw/zinc/80/99/72/570809972.db2.gz YXFZDWAWYXEFIE-UHFFFAOYSA-N 0 0 379.203 3.848 50 30 GHEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352214 570827055 /nfs/dbraw/zinc/82/70/55/570827055.db2.gz ABPCOVJZOJIIAR-BBRMVZONSA-N 0 0 383.473 3.555 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC(C)C)cc1 ZINC000032828627 570842361 /nfs/dbraw/zinc/84/23/61/570842361.db2.gz YRVRFFCPIJYYAX-SFHVURJKSA-N 0 0 380.473 3.797 50 30 GHEARN COCCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1ccccc1C#N ZINC000012550729 570854486 /nfs/dbraw/zinc/85/44/86/570854486.db2.gz FFLNGSFAGCGOTM-CQSZACIVSA-N 0 0 380.473 3.674 50 30 GHEARN CCOC(=O)c1cc(-c2ccc(C)c([N+](=O)[O-])c2)nc2c1c(C)nn2CCC#N ZINC000003306608 570854596 /nfs/dbraw/zinc/85/45/96/570854596.db2.gz WMZSDCUMZBXUSV-UHFFFAOYSA-N 0 0 393.403 3.714 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717927 570856648 /nfs/dbraw/zinc/85/66/48/570856648.db2.gz CUYCJFPTSKHURM-MDOVXXIYSA-N 0 0 395.480 3.542 50 30 GHEARN C=CCOc1ccc(CNc2ccc3c(c2)CCC(=O)N3COC)cc1OC ZINC000170606939 570863856 /nfs/dbraw/zinc/86/38/56/570863856.db2.gz YCNVRGLGWBIZCT-UHFFFAOYSA-N 0 0 382.460 3.755 50 30 GHEARN N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccsc1 ZINC000170623032 570881418 /nfs/dbraw/zinc/88/14/18/570881418.db2.gz CZYZALWDOIZZNU-GFCCVEGCSA-N 0 0 378.335 3.812 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnc(NC(=O)OCC)s2)c1C ZINC000032891736 570889408 /nfs/dbraw/zinc/88/94/08/570889408.db2.gz CSVXQQMIHMDMBG-UHFFFAOYSA-N 0 0 380.495 3.699 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1ccccc1OC ZINC000016695951 570931335 /nfs/dbraw/zinc/93/13/35/570931335.db2.gz GLGNNIXPYHDGAE-QZXJWJGPSA-N 0 0 379.485 3.758 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000252429512 570955580 /nfs/dbraw/zinc/95/55/80/570955580.db2.gz YJCNOHIAVMWDAO-HXNRNBTNSA-N 0 0 381.417 3.698 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccccc2Cl)cc1 ZINC000019138580 570958952 /nfs/dbraw/zinc/95/89/52/570958952.db2.gz WHNVHCDOJNDFRZ-SCLBCKFNSA-N 0 0 385.847 3.608 50 30 GHEARN Cc1cccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Br)c1 ZINC000004749819 570961567 /nfs/dbraw/zinc/96/15/67/570961567.db2.gz JOWCAIHRJCENNE-RGVLZGJSSA-N 0 0 383.249 3.749 50 30 GHEARN N#Cc1cccc(OCC(=O)Nc2nnc(SCc3ccccc3)s2)c1 ZINC000044835789 570978442 /nfs/dbraw/zinc/97/84/42/570978442.db2.gz CDZQYHNJODHYHN-UHFFFAOYSA-N 0 0 382.470 3.720 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000045603726 570992981 /nfs/dbraw/zinc/99/29/81/570992981.db2.gz DGNPQGAGVZLKMI-UHFFFAOYSA-N 0 0 388.876 3.883 50 30 GHEARN CCc1nc(Cn2cnc(-c3ccccc3)c2-c2ccc(C#CCO)cc2)no1 ZINC000065408230 571000787 /nfs/dbraw/zinc/00/07/87/571000787.db2.gz FCPQPRKOSIGBPQ-UHFFFAOYSA-N 0 0 384.439 3.555 50 30 GHEARN Cc1ccccc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1 ZINC000046125315 571024009 /nfs/dbraw/zinc/02/40/09/571024009.db2.gz IHTSSEIVFAPFRE-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN N#Cc1ccc(Cc2cnc(NC(=O)CCc3ccc4c(c3)OCO4)s2)cc1 ZINC000012775002 571028221 /nfs/dbraw/zinc/02/82/21/571028221.db2.gz STRVWDLXFZOUIS-UHFFFAOYSA-N 0 0 391.452 3.906 50 30 GHEARN C=CCNC(=O)Nc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1 ZINC000006793363 571045773 /nfs/dbraw/zinc/04/57/73/571045773.db2.gz DJFUYDRMRFQVDW-UHFFFAOYSA-N 0 0 379.460 3.599 50 30 GHEARN CC(=O)N[C@@H]1CC[C@@H](C(F)(F)F)N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C1 ZINC000328591145 839690294 /nfs/dbraw/zinc/69/02/94/839690294.db2.gz YZTCAPCHHMTNPD-JGOVJGDKSA-N 0 0 385.342 3.506 50 30 GHEARN CCN1C=C(c2csc(=NN=Cc3ccco3)[nH]2)[C@H](c2ccccc2)NC1=O ZINC000012321067 843557036 /nfs/dbraw/zinc/55/70/36/843557036.db2.gz WOCNAFZDXPKNFE-NIQDBXHUSA-N 0 0 393.472 3.731 50 30 GHEARN O=C1c2ccccc2OC/C1=C/c1ccc(OCCN2CCOCC2)c(Cl)c1 ZINC000079105049 848838870 /nfs/dbraw/zinc/83/88/70/848838870.db2.gz YKIRNLLPZQMWSY-LGMDPLHJSA-N 0 0 399.874 3.710 50 30 GHEARN N#Cc1ccccc1N1CCCN(C(=O)N[C@H]2C[C@H]2c2cccc(F)c2F)CC1 ZINC000230275536 862208417 /nfs/dbraw/zinc/20/84/17/862208417.db2.gz AWTCTZWAYJHANM-HKUYNNGSSA-N 0 0 396.441 3.614 50 30 GHEARN CCCCOc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccccc1 ZINC000003137166 862214286 /nfs/dbraw/zinc/21/42/86/862214286.db2.gz IBDCCLWQMGOTKO-GOSISDBHSA-N 0 0 381.457 3.847 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000003235603 862271937 /nfs/dbraw/zinc/27/19/37/862271937.db2.gz NVPUBYGUEKAICC-UHFFFAOYSA-N 0 0 398.724 3.906 50 30 GHEARN C=CCn1c(C)cc(C(=O)COc2ncnc3c2cnn3-c2ccccc2)c1C ZINC000003431359 862407421 /nfs/dbraw/zinc/40/74/21/862407421.db2.gz DRBSDADWFNTNJX-UHFFFAOYSA-N 0 0 387.443 3.682 50 30 GHEARN CCc1cc2c(ncnc2SCc2nc3ccccc3c(=O)n2CC#N)s1 ZINC000003451844 862425220 /nfs/dbraw/zinc/42/52/20/862425220.db2.gz MWUFQXDBOVBQFT-UHFFFAOYSA-N 0 0 393.497 3.779 50 30 GHEARN COCCn1c(SCC#N)nc2scc(-c3ccc(F)cc3)c2c1=O ZINC000003553091 862488033 /nfs/dbraw/zinc/48/80/33/862488033.db2.gz QWGCGXLKJQHGSD-UHFFFAOYSA-N 0 0 375.450 3.526 50 30 GHEARN Cc1nc2cc(NC(=O)NC3(c4ccc(C#N)cc4)CCOCC3)ccc2o1 ZINC000529021620 855373503 /nfs/dbraw/zinc/37/35/03/855373503.db2.gz OREFDEMAPZYAEV-UHFFFAOYSA-N 0 0 376.416 3.835 50 30 GHEARN Cc1ccc(-c2csc3ncnc(NCCCc4[nH]nc(N)c4C#N)c23)cc1 ZINC000008134478 856003457 /nfs/dbraw/zinc/00/34/57/856003457.db2.gz QYNFUHPDWHDIIU-UHFFFAOYSA-N 0 0 389.488 3.888 50 30 GHEARN CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)ccc1OC(=O)c1ccccc1 ZINC000008254298 856086515 /nfs/dbraw/zinc/08/65/15/856086515.db2.gz JMQYKTSQDQYZLP-FQEVSTJZSA-N 0 0 394.427 3.521 50 30 GHEARN Cc1cc(C)c(C#N)c(SC[C@H](O)COc2ccc(Br)cc2)n1 ZINC000008389789 856156508 /nfs/dbraw/zinc/15/65/08/856156508.db2.gz BTFQDFVNWUAUEX-CQSZACIVSA-N 0 0 393.306 3.865 50 30 GHEARN C=CCN1c2cc(NC(=O)Cc3ccc(OC)cc3)ccc2OCC(C)(C)C1=O ZINC000008959523 856674656 /nfs/dbraw/zinc/67/46/56/856674656.db2.gz HZUFGGUKHJBQNI-UHFFFAOYSA-N 0 0 394.471 3.814 50 30 GHEARN Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3n[nH]c(C(F)(F)F)n3)C2)c1 ZINC000040153410 856685173 /nfs/dbraw/zinc/68/51/73/856685173.db2.gz PERQVYOONLXHRG-GFCCVEGCSA-N 0 0 395.385 3.581 50 30 GHEARN CCN1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1 ZINC000008654595 857188036 /nfs/dbraw/zinc/18/80/36/857188036.db2.gz FUXSGSZTAFLMFZ-UHFFFAOYSA-N 0 0 392.459 3.836 50 30 GHEARN COC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N ZINC000009420437 857193135 /nfs/dbraw/zinc/19/31/35/857193135.db2.gz PPUUPZIDSZHWSI-UHFFFAOYSA-N 0 0 386.376 3.530 50 30 GHEARN CNC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)C[C@H](C(C)(C)C)CC2 ZINC000009423951 857195874 /nfs/dbraw/zinc/19/58/74/857195874.db2.gz YAMDFHFIAHFGKJ-SNVBAGLBSA-N 0 0 385.455 3.961 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCNc1ncnc2sc(-c3ccccc3)cc21 ZINC000009513094 857218669 /nfs/dbraw/zinc/21/86/69/857218669.db2.gz YGIZUYKKYDHQJB-UHFFFAOYSA-N 0 0 375.461 3.580 50 30 GHEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC/C1=C/c1cnc(N2CCCC2)nc1 ZINC000071798844 857446859 /nfs/dbraw/zinc/44/68/59/857446859.db2.gz NIILLLQHEVOGNF-VJTUXUFQSA-N 0 0 376.416 3.815 50 30 GHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3cccs3)sc2C1 ZINC000004280350 862928592 /nfs/dbraw/zinc/92/85/92/862928592.db2.gz IKRHETXGUZYTKC-AATRIKPKSA-N 0 0 387.486 3.848 50 30 GHEARN C=CCn1c2ccccc2nc1[C@H](C)NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000012539157 859389335 /nfs/dbraw/zinc/38/93/35/859389335.db2.gz JQGORIIUPUMSLR-AWEZNQCLSA-N 0 0 395.459 3.739 50 30 GHEARN N#Cc1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1 ZINC000169754001 859724101 /nfs/dbraw/zinc/72/41/01/859724101.db2.gz HHELGUUSPOXNJJ-GOSISDBHSA-N 0 0 391.862 3.610 50 30 GHEARN N#C[C@]1(C(=O)N[C@@H]2COc3cc(F)c(Br)cc32)CC12CCCC2 ZINC000333455885 860864092 /nfs/dbraw/zinc/86/40/92/860864092.db2.gz SRIVXDUVJFQWDH-DYVFJYSZSA-N 0 0 379.229 3.612 50 30 GHEARN C=CCNC(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2Cl)c1 ZINC000021876942 860963877 /nfs/dbraw/zinc/96/38/77/860963877.db2.gz HQWNTDASVVIEOD-UHFFFAOYSA-N 0 0 390.892 3.637 50 30 GHEARN CO[C@@H](C(=O)N(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)[C@@H]1CCOC1 ZINC000598815829 865034044 /nfs/dbraw/zinc/03/40/44/865034044.db2.gz WLRBPGNZRNLVRI-YLJYHZDGSA-N 0 0 384.863 3.796 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)NCc1nncn1C1CCCCC1 ZINC000827801570 865119555 /nfs/dbraw/zinc/11/95/55/865119555.db2.gz VNPUSCSTWPZPCA-UHFFFAOYSA-N 0 0 378.476 3.606 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](CCOCC2CC2)CCO3)cc1 ZINC000581810821 870042763 /nfs/dbraw/zinc/04/27/63/870042763.db2.gz BBVZZCIWRPNPSB-GOSISDBHSA-N 0 0 382.504 3.776 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nncn1Cc1ccco1 ZINC000032869303 889063294 /nfs/dbraw/zinc/06/32/94/889063294.db2.gz SQHQBDUWIOJPIL-YBFXNURJSA-N 0 0 394.500 3.892 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1ccc2n[nH]cc2c1 ZINC000102184667 891326637 /nfs/dbraw/zinc/32/66/37/891326637.db2.gz UFAHHNVZFDOECF-RGVLZGJSSA-N 0 0 375.428 3.600 50 30 GHEARN COc1ccc(CCC2CCN(CC(=O)Nc3ccccc3C#N)CC2)cc1 ZINC000012998971 899060827 /nfs/dbraw/zinc/06/08/27/899060827.db2.gz NIXAUDLAEMQPTM-UHFFFAOYSA-N 0 0 377.488 3.850 50 30 GHEARN Cc1cc(NC(=NS(=O)(=O)c2ccc(F)cc2F)c2ccccc2)no1 ZINC000004694071 901442575 /nfs/dbraw/zinc/44/25/75/901442575.db2.gz GWYUVQLJAASBND-UHFFFAOYSA-N 0 0 377.372 3.509 50 30 GHEARN COc1ccc(CCN(C[C@@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000096140706 901835873 /nfs/dbraw/zinc/83/58/73/901835873.db2.gz MTKIXAPQVTUQJY-NRFANRHFSA-N 0 0 379.460 3.822 50 30 GHEARN C=CCOc1ccc(/C=C\c2ncc([N+](=O)[O-])cc2C(=O)OCC)cc1OC ZINC000096891556 915144579 /nfs/dbraw/zinc/14/45/79/915144579.db2.gz AHHYFXKKXHCGJT-VURMDHGXSA-N 0 0 384.388 3.910 50 30 GHEARN COc1cc(C(=O)/C=C\c2ccc(-n3cncn3)c(F)c2)ccc1OC(F)F ZINC000096947679 915266509 /nfs/dbraw/zinc/26/65/09/915266509.db2.gz LKRSILWIWUZCRP-UTCJRWHESA-N 0 0 389.333 3.913 50 30 GHEARN CNc1snc(C)c1C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000097999106 916053527 /nfs/dbraw/zinc/05/35/27/916053527.db2.gz ZVKLCPXPLDHKED-YBEGLDIGSA-N 0 0 385.489 3.531 50 30 GHEARN Fc1ccccc1-c1csc(=NC[C@@H]2CCCO2)n1N=Cc1cccnc1 ZINC000254499130 916775249 /nfs/dbraw/zinc/77/52/49/916775249.db2.gz JATOLTDZWSSLDQ-INIZCTEOSA-N 0 0 382.464 3.713 50 30 GHEARN COC(=O)c1ccc(N2Cc3ccccc3C2=NC(=O)c2ccc(C#N)cc2)cc1 ZINC000254861048 917127077 /nfs/dbraw/zinc/12/70/77/917127077.db2.gz ZFRIESNDJBLNPY-UHFFFAOYSA-N 0 0 395.418 3.952 50 30 GHEARN O=C(/C=C/c1ccc(Br)cc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000007333693 919085431 /nfs/dbraw/zinc/08/54/31/919085431.db2.gz APVIERPPINFMHT-GORDUTHDSA-N 0 0 376.181 3.815 50 30 GHEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000252515846 209110197 /nfs/dbraw/zinc/11/01/97/209110197.db2.gz OAQPGSCFDRDJSZ-BVBHFADKSA-N 0 0 398.466 3.603 50 30 GHEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(Cl)cc2Cl)C1=O ZINC000004724214 206227755 /nfs/dbraw/zinc/22/77/55/206227755.db2.gz SZLJUVYODBHNJE-IBGZPJMESA-N 0 0 376.239 3.987 50 30 GHEARN C=CCOc1cccc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)c1 ZINC000007925870 206243424 /nfs/dbraw/zinc/24/34/24/206243424.db2.gz UPNOTXINAVXKRV-HKWRFOASSA-N 0 0 388.423 3.723 50 30 GHEARN C=CCN(C(=O)c1nc(C)n(-c2ccc(F)cc2)n1)c1nc2c(s1)CCCC2 ZINC000012773796 206245686 /nfs/dbraw/zinc/24/56/86/206245686.db2.gz OXLGREGUTOTZTJ-UHFFFAOYSA-N 0 0 397.479 3.883 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 ZINC000006513852 206230278 /nfs/dbraw/zinc/23/02/78/206230278.db2.gz MKUHRNGWXICVHI-UHFFFAOYSA-N 0 0 396.491 3.721 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)C1CCCCC1 ZINC000006678360 206230405 /nfs/dbraw/zinc/23/04/05/206230405.db2.gz RENKPPBNQIMUCT-UHFFFAOYSA-N 0 0 385.464 3.849 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)OC3)cc1 ZINC000035143187 206257549 /nfs/dbraw/zinc/25/75/49/206257549.db2.gz UCWPLHZKAACBDT-GOSISDBHSA-N 0 0 379.387 3.722 50 30 GHEARN C=C(C)CSc1nn(C)c2nc3c(c(=O)n12)[C@](C)(CC)Cc1ccccc1-3 ZINC000015839275 206247425 /nfs/dbraw/zinc/24/74/25/206247425.db2.gz IIGYNNDUPSVZNL-OAQYLSRUSA-N 0 0 380.517 3.987 50 30 GHEARN C=CCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc21 ZINC000002311653 206249364 /nfs/dbraw/zinc/24/93/64/206249364.db2.gz NKMRCPDINFFBNM-UHFFFAOYSA-N 0 0 388.427 3.566 50 30 GHEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O ZINC000005981606 206294858 /nfs/dbraw/zinc/29/48/58/206294858.db2.gz DEYZAFXODGEBNB-PXNMLYILSA-N 0 0 389.201 3.617 50 30 GHEARN C=CCN1c2ccc(NS(=O)(=O)C3CCCCC3)cc2OCC(C)(C)C1=O ZINC000009167072 206307155 /nfs/dbraw/zinc/30/71/55/206307155.db2.gz AHNQPSSGWMHIPD-UHFFFAOYSA-N 0 0 392.521 3.699 50 30 GHEARN C[C@@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1 ZINC000000688306 206316553 /nfs/dbraw/zinc/31/65/53/206316553.db2.gz AFKSUMBFJPLSIY-ACJLOTCBSA-N 0 0 377.469 3.502 50 30 GHEARN COC(=O)c1scc(C)c1NC(=O)[C@H](C)Sc1nc(C)cc(C)c1C#N ZINC000000712070 206319279 /nfs/dbraw/zinc/31/92/79/206319279.db2.gz LFPJGEIQPDQEOU-LBPRGKRZSA-N 0 0 389.502 3.846 50 30 GHEARN COc1ccc([C@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846454 206327828 /nfs/dbraw/zinc/32/78/28/206327828.db2.gz CXCOJZXINLOCOY-KRWDZBQOSA-N 0 0 380.425 3.794 50 30 GHEARN COc1cccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)c1 ZINC000000937251 206334016 /nfs/dbraw/zinc/33/40/16/206334016.db2.gz CBAYGLLQGXKTRW-MRXNPFEDSA-N 0 0 397.500 3.844 50 30 GHEARN COC(=O)c1cc(C#N)c(SCc2ccc(Cl)cc2)nc1C(OC)OC ZINC000001031798 206342981 /nfs/dbraw/zinc/34/29/81/206342981.db2.gz RHOIMMBIBFTZGK-UHFFFAOYSA-N 0 0 392.864 3.977 50 30 GHEARN CC(=O)OC1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)N(c2ccccn2)C1=O ZINC000001477140 206383911 /nfs/dbraw/zinc/38/39/11/206383911.db2.gz QQCYMOCFUBXRAU-NRFANRHFSA-N 0 0 398.418 3.870 50 30 GHEARN COc1cccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1OC ZINC000004457552 206521242 /nfs/dbraw/zinc/52/12/42/206521242.db2.gz IJYGJKUWMLXRCG-YPAWHYETSA-N 0 0 399.450 3.694 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1 ZINC000012418236 206894813 /nfs/dbraw/zinc/89/48/13/206894813.db2.gz VFFQAQHKIBSAQA-UHFFFAOYSA-N 0 0 386.455 3.793 50 30 GHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1C#N ZINC000014779776 207029355 /nfs/dbraw/zinc/02/93/55/207029355.db2.gz CDXFAXJHUIPQHJ-UHFFFAOYSA-N 0 0 398.422 3.633 50 30 GHEARN Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCCCO2 ZINC000015867244 207065876 /nfs/dbraw/zinc/06/58/76/207065876.db2.gz IXNSLGVMPRAYSF-UHFFFAOYSA-N 0 0 378.457 3.807 50 30 GHEARN O=C1c2ccccc2C2=Nc3ncnn3[C@H](c3cccc(Br)c3)C12 ZINC000018223127 207097166 /nfs/dbraw/zinc/09/71/66/207097166.db2.gz FPOMOUSHPPKWTH-MRXNPFEDSA-N 0 0 379.217 3.663 50 30 GHEARN CCCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OC)c2C#N)cc1 ZINC000019805683 207162440 /nfs/dbraw/zinc/16/24/40/207162440.db2.gz YRJFXNKRRSLRTN-UHFFFAOYSA-N 0 0 396.472 3.518 50 30 GHEARN COCCNc1nc(Nc2ccc(OC)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000020590882 207204209 /nfs/dbraw/zinc/20/42/09/207204209.db2.gz XTTIKHWEBJHZSM-UHFFFAOYSA-N 0 0 382.464 3.615 50 30 GHEARN N#Cc1ccccc1Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O ZINC000023055056 207269102 /nfs/dbraw/zinc/26/91/02/207269102.db2.gz SGDGTHXHDADCLY-UHFFFAOYSA-N 0 0 395.344 3.521 50 30 GHEARN N#Cc1cccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c1 ZINC000024983634 207298819 /nfs/dbraw/zinc/29/88/19/207298819.db2.gz LXBCLPDRJAQMFO-KRWDZBQOSA-N 0 0 377.425 3.969 50 30 GHEARN COC(=O)c1cccc(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)c1 ZINC000026984257 207321420 /nfs/dbraw/zinc/32/14/20/207321420.db2.gz ASURLKQZQFEBHM-UHFFFAOYSA-N 0 0 382.441 3.696 50 30 GHEARN N#Cc1c(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)sc2c1CCCCC2 ZINC000031760218 207383956 /nfs/dbraw/zinc/38/39/56/207383956.db2.gz LVAYPKWEKYHCLZ-UHFFFAOYSA-N 0 0 399.516 3.537 50 30 GHEARN Cc1cccc2sc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)nc21 ZINC000032824585 207411868 /nfs/dbraw/zinc/41/18/68/207411868.db2.gz HLGJIENMTWPSJC-UHFFFAOYSA-N 0 0 390.472 3.707 50 30 GHEARN CC(=O)N1CCS[C@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167390 207515328 /nfs/dbraw/zinc/51/53/28/207515328.db2.gz DCXUCBMRELGFPN-FQEVSTJZSA-N 0 0 397.887 3.507 50 30 GHEARN CN(C(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1cccc(C#N)c1 ZINC000060083777 207785715 /nfs/dbraw/zinc/78/57/15/207785715.db2.gz GZEGUMUPGAYQPK-UHFFFAOYSA-N 0 0 397.434 3.751 50 30 GHEARN N#Cc1ccc(OS(=O)(=O)Cc2ccc(Cl)cc2Br)cc1 ZINC000095452561 208184932 /nfs/dbraw/zinc/18/49/32/208184932.db2.gz HPWAYWPYVXJSPS-UHFFFAOYSA-N 0 0 386.654 3.883 50 30 GHEARN CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(F)(F)F)N(Cc2cccc(C#N)c2)C1 ZINC000095995998 208250897 /nfs/dbraw/zinc/25/08/97/208250897.db2.gz CLOQRPKGRAOAKO-CVEARBPZSA-N 0 0 383.414 3.978 50 30 GHEARN O=C1/C(=C\c2cccc([N+](=O)[O-])c2)CC/C1=C/c1cnc(N2CCCC2)nc1 ZINC000097152287 208341213 /nfs/dbraw/zinc/34/12/13/208341213.db2.gz NIILLLQHEVOGNF-IWSCKCOWSA-N 0 0 376.416 3.815 50 30 GHEARN COC(=O)Cc1cccc(NC(=O)c2cc(C)n(-c3ccc(C#N)cc3)c2C)c1 ZINC000122202278 208468490 /nfs/dbraw/zinc/46/84/90/208468490.db2.gz MVIWEGSYBDPPEE-UHFFFAOYSA-N 0 0 387.439 3.934 50 30 GHEARN N#Cc1c(SCc2ccccc2C(F)(F)F)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987667 208547111 /nfs/dbraw/zinc/54/71/11/208547111.db2.gz ZTKWGCDBBBWXKX-UHFFFAOYSA-N 0 0 383.376 3.873 50 30 GHEARN C=CCSc1nnc(Cn2nnc3ccccc32)n1-c1ccc(Cl)cc1 ZINC000004335060 208805275 /nfs/dbraw/zinc/80/52/75/208805275.db2.gz ARXMNSNRQBSQGN-UHFFFAOYSA-N 0 0 382.880 3.992 50 30 GHEARN N#Cc1ccnc(N2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)c1 ZINC000095502493 136179889 /nfs/dbraw/zinc/17/98/89/136179889.db2.gz AKLXWPZQFWUGSS-UHFFFAOYSA-N 0 0 382.895 3.920 50 30 GHEARN N#Cc1ccc(N2CCC3(CC2)C[C@H](c2ccccc2)C(=O)N(C2CC2)C3)nc1 ZINC000096179614 136184941 /nfs/dbraw/zinc/18/49/41/136184941.db2.gz SKEZIESZUCYYHK-OAQYLSRUSA-N 0 0 386.499 3.718 50 30 GHEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000012545276 136200480 /nfs/dbraw/zinc/20/04/80/136200480.db2.gz PCUFHVRZSOFFPT-UHFFFAOYSA-N 0 0 386.411 3.582 50 30 GHEARN C#CCN(C(=O)CCc1nnc([C@H](OC)c2ccccc2)o1)C1CCCCC1 ZINC000012707385 518253119 /nfs/dbraw/zinc/25/31/19/518253119.db2.gz LBGGNXQKGOGNPU-OAQYLSRUSA-N 0 0 381.476 3.533 50 30 GHEARN C/C(Cn1c(=O)oc2ccccc21)=N\OC(=O)c1ccc(C(F)(F)F)cc1 ZINC000012369712 518475310 /nfs/dbraw/zinc/47/53/10/518475310.db2.gz NUQKHMLRZHBPRS-SSDVNMTOSA-N 0 0 378.306 3.846 50 30 GHEARN C=CCN(C(=O)c1ccccc1)[C@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025744 518741188 /nfs/dbraw/zinc/74/11/88/518741188.db2.gz NTDLJIAWRFMXPG-QGZVFWFLSA-N 0 0 396.487 3.811 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nc2sc3c(c2c(N)n1)CC[C@@H](C)C3 ZINC000012516986 518765652 /nfs/dbraw/zinc/76/56/52/518765652.db2.gz NRPLRHVILUWXDX-GFCCVEGCSA-N 0 0 388.562 3.691 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(O)cc1 ZINC000100819806 518845756 /nfs/dbraw/zinc/84/57/56/518845756.db2.gz COUZFTSZNBQEGY-OLRQPGBRSA-N 0 0 399.447 3.678 50 30 GHEARN C=CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2)C1=O ZINC000032094545 518875889 /nfs/dbraw/zinc/87/58/89/518875889.db2.gz ARKGAYCVFVTTFY-HSZRJFAPSA-N 0 0 384.439 3.991 50 30 GHEARN CC(=O)O[C@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253531602 519757640 /nfs/dbraw/zinc/75/76/40/519757640.db2.gz UCLVTARKINLGLA-ITIYXRGGSA-N 0 0 388.504 3.992 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 ZINC000003364121 519829086 /nfs/dbraw/zinc/82/90/86/519829086.db2.gz BRLQPMCYTLZCFE-INIZCTEOSA-N 0 0 378.548 3.810 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2cc(CC)c(C)s2)C1=O ZINC000098050539 520068412 /nfs/dbraw/zinc/06/84/12/520068412.db2.gz AZGJDZVRWXRZDW-LJQANCHMSA-N 0 0 379.526 3.935 50 30 GHEARN CCCCCCCn1c(Oc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000098043472 520072819 /nfs/dbraw/zinc/07/28/19/520072819.db2.gz CDJBYYUKTBRTCS-UHFFFAOYSA-N 0 0 384.480 3.505 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCCO2 ZINC000019791879 520494052 /nfs/dbraw/zinc/49/40/52/520494052.db2.gz JVCKISNIDUADMR-HXUWFJFHSA-N 0 0 397.471 3.625 50 30 GHEARN CCOc1cc(CN=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1O ZINC000004592236 520639523 /nfs/dbraw/zinc/63/95/23/520639523.db2.gz ORGDYAMIVAIGNT-VXLYETTFSA-N 0 0 384.417 3.691 50 30 GHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000005901215 521217127 /nfs/dbraw/zinc/21/71/27/521217127.db2.gz GGYBUKITEXOMCS-NLLJVSSUSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 ZINC000002622967 522671639 /nfs/dbraw/zinc/67/16/39/522671639.db2.gz BCCTYAQCRTZIKG-UHFFFAOYSA-N 0 0 395.463 3.538 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1 ZINC000013004911 523276619 /nfs/dbraw/zinc/27/66/19/523276619.db2.gz UNPNUKGMKMGGJH-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 ZINC000005045131 523277027 /nfs/dbraw/zinc/27/70/27/523277027.db2.gz MDXSKXQMGSGSKU-QGZVFWFLSA-N 0 0 389.835 3.856 50 30 GHEARN COc1ccc(/C(C)=N/N2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000033336123 523360507 /nfs/dbraw/zinc/36/05/07/523360507.db2.gz YQBCQHHWQQFJBZ-XQNSMLJCSA-N 0 0 387.911 3.899 50 30 GHEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)cc1OC ZINC000032502139 523422106 /nfs/dbraw/zinc/42/21/06/523422106.db2.gz RYRKAFQPDPGELV-UKWGHVSLSA-N 0 0 393.439 3.943 50 30 GHEARN COc1ccc(/C=C\C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC(F)F ZINC000096920186 523434064 /nfs/dbraw/zinc/43/40/64/523434064.db2.gz DHKLCNLIEPSONG-DJWKRKHSSA-N 0 0 375.327 3.524 50 30 GHEARN COc1ccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)cc1OC ZINC000000973314 523455456 /nfs/dbraw/zinc/45/54/56/523455456.db2.gz ITSYDHSEUJOBHG-BUVRLJJBSA-N 0 0 385.423 3.963 50 30 GHEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O ZINC000006166298 523886952 /nfs/dbraw/zinc/88/69/52/523886952.db2.gz PUMCGWKIDDDTMY-FHPQSQBYSA-N 0 0 380.396 3.808 50 30 biogenic GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2cc(Br)cs2)cc1 ZINC000096765458 523993975 /nfs/dbraw/zinc/99/39/75/523993975.db2.gz XTLARJACLSNDCG-FPLPWBNLSA-N 0 0 394.290 3.874 50 30 GHEARN CNC(=O)O[C@@H]1C=CC(=O)[C@@](C)(C2c3ccccc3CCc3ccccc32)O1 ZINC000071769421 524080303 /nfs/dbraw/zinc/08/03/03/524080303.db2.gz KMYOAEZBRNOQEI-REWPJTCUSA-N 0 0 377.440 3.513 50 30 GHEARN Cc1ccc(CN2CCN(/N=C\c3cc(Br)ccc3O)CC2)cc1 ZINC000019773194 524455469 /nfs/dbraw/zinc/45/54/69/524455469.db2.gz FALYANJBKWCKGZ-BKUYFWCQSA-N 0 0 388.309 3.615 50 30 GHEARN COc1ccccc1N(C(C)=O)c1nc(COC(=O)C2(C#N)CCCC2)cs1 ZINC000024829988 524523843 /nfs/dbraw/zinc/52/38/43/524523843.db2.gz BDRCDAPEYAIYEG-UHFFFAOYSA-N 0 0 399.472 3.963 50 30 GHEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)o1 ZINC000009311327 525452746 /nfs/dbraw/zinc/45/27/46/525452746.db2.gz KWSBMYAQGDRXQJ-GRSHGNNSSA-N 0 0 383.320 3.613 50 30 GHEARN COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000005060366 525608881 /nfs/dbraw/zinc/60/88/81/525608881.db2.gz ITKJKOCHSGOTAF-HAVVHWLPSA-N 0 0 399.443 3.927 50 30 GHEARN COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)c1OC ZINC000054333099 525764990 /nfs/dbraw/zinc/76/49/90/525764990.db2.gz SPCBEHYOVMFELE-GRSHGNNSSA-N 0 0 393.439 3.943 50 30 biogenic GHEARN N#CCCN(C(=O)CSc1nnc(NC2CC2)s1)c1cccc(Cl)c1 ZINC000022174326 526451810 /nfs/dbraw/zinc/45/18/10/526451810.db2.gz ODPFVKNFLKPGPY-UHFFFAOYSA-N 0 0 393.925 3.805 50 30 GHEARN N#CCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)o1)c1ccccc1 ZINC000012680521 526451825 /nfs/dbraw/zinc/45/18/25/526451825.db2.gz HVIZGNBGJZXAGZ-UHFFFAOYSA-N 0 0 382.420 3.915 50 30 GHEARN NC(=NC(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013153695 526805032 /nfs/dbraw/zinc/80/50/32/526805032.db2.gz NDQXCKYZVUDLHT-UHFFFAOYSA-N 0 0 398.510 3.549 50 30 GHEARN CC(=O)Nc1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000015685891 526932610 /nfs/dbraw/zinc/93/26/10/526932610.db2.gz GTTZSPUSAYPFTA-JJFYIABZSA-N 0 0 392.419 3.802 50 30 GHEARN Cn1c(-c2ccccc2Cl)nc2cc(C(=O)N3CCC(C#N)CC3)cnc21 ZINC000077340408 527019147 /nfs/dbraw/zinc/01/91/47/527019147.db2.gz QPKSUMQTNCCWQS-UHFFFAOYSA-N 0 0 379.851 3.664 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1ccncc1 ZINC000000778528 527337530 /nfs/dbraw/zinc/33/75/30/527337530.db2.gz UUSQORCFGMLFTB-UHFFFAOYSA-N 0 0 379.489 3.819 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccc(C)cc1 ZINC000032973597 527622732 /nfs/dbraw/zinc/62/27/32/527622732.db2.gz LKOVAOGFOSWRRI-UHFFFAOYSA-N 0 0 389.503 3.786 50 30 GHEARN CCOc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1 ZINC000009420306 528370817 /nfs/dbraw/zinc/37/08/17/528370817.db2.gz KBLCRYWJLRZDRK-MOSHPQCFSA-N 0 0 395.411 3.533 50 30 GHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)cc2)c1 ZINC000046126478 570210200 /nfs/dbraw/zinc/21/02/00/570210200.db2.gz FYTJESHZDQTXFT-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 ZINC000006084701 570210296 /nfs/dbraw/zinc/21/02/96/570210296.db2.gz APHFCAGLHFPTHL-UHFFFAOYSA-N 0 0 393.443 3.632 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000008488707 570221094 /nfs/dbraw/zinc/22/10/94/570221094.db2.gz IKQVQHXAVJVFSY-ZDUSSCGKSA-N 0 0 383.452 3.785 50 30 GHEARN C=CCSc1nnc(NC(=O)CCc2nc(-c3ccc(C)cc3)no2)s1 ZINC000014248522 570244565 /nfs/dbraw/zinc/24/45/65/570244565.db2.gz SKDJJDMUUZAOKF-UHFFFAOYSA-N 0 0 387.490 3.746 50 30 GHEARN Cc1cc(Cl)c(S(=O)(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)c1 ZINC000001176052 570254060 /nfs/dbraw/zinc/25/40/60/570254060.db2.gz MEYCONGMWPCPDR-CAOOACKPSA-N 0 0 388.232 3.522 50 30 GHEARN COc1ccc([C@H]2CCCN2CC(=O)N(C)C2(C#N)CCC(C)CC2)c(OC)c1 ZINC000012862077 570268139 /nfs/dbraw/zinc/26/81/39/570268139.db2.gz JWHOJHCDUUTIKX-WEQDKIBNSA-N 0 0 399.535 3.772 50 30 GHEARN Cn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1 ZINC000006139984 570276436 /nfs/dbraw/zinc/27/64/36/570276436.db2.gz LNGAAVFDKKBBHR-UHFFFAOYSA-N 0 0 383.864 3.738 50 30 GHEARN COc1ccc(NC(=O)CSc2nc(-c3ccco3)ccc2C#N)cc1OC ZINC000012250970 570277977 /nfs/dbraw/zinc/27/79/77/570277977.db2.gz DFEVYKMBGHFPOS-UHFFFAOYSA-N 0 0 395.440 3.961 50 30 GHEARN S=C1N=NC(c2n[nH]c3c2CCC3)N1N=Cc1ccc(-c2ccccc2)cc1 ZINC000006786140 570283937 /nfs/dbraw/zinc/28/39/37/570283937.db2.gz YFSPFXIYIGOKQB-LPYMAVHISA-N 0 0 386.484 3.995 50 30 GHEARN N#Cc1ccnc(N2CCN(c3ncnc4sc(-c5ccccc5)cc43)CC2)c1 ZINC000012909757 570290557 /nfs/dbraw/zinc/29/05/57/570290557.db2.gz ZSUBYYAYVTXSRJ-UHFFFAOYSA-N 0 0 398.495 3.952 50 30 GHEARN COc1ccccc1[C@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)CCC2 ZINC000012348559 570369013 /nfs/dbraw/zinc/36/90/13/570369013.db2.gz DCEYYFFUADBUEV-LJQANCHMSA-N 0 0 387.439 3.739 50 30 GHEARN CCN(CC)c1ccc(N/N=C2/Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1 ZINC000100499341 570372986 /nfs/dbraw/zinc/37/29/86/570372986.db2.gz WGNVRQUZHJDGTK-ZNTNEXAZSA-N 0 0 391.427 3.948 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc2c1CCCC2 ZINC000006383998 570402771 /nfs/dbraw/zinc/40/27/71/570402771.db2.gz CJEXEMFGQMXTRR-UHFFFAOYSA-N 0 0 393.468 3.704 50 30 GHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1OC ZINC000004914849 570417780 /nfs/dbraw/zinc/41/77/80/570417780.db2.gz IUDMAOVUMADCNX-YOEHRIQHSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)c1 ZINC000004916385 570418068 /nfs/dbraw/zinc/41/80/68/570418068.db2.gz NUUVYWIQEFFOFO-MAUKXSAKSA-N 0 0 377.440 3.708 50 30 GHEARN CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000005447093 570439709 /nfs/dbraw/zinc/43/97/09/570439709.db2.gz NBQRUPGHPHWDKT-OMBDHMDGSA-N 0 0 379.420 3.872 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCC1 ZINC000006586400 570483964 /nfs/dbraw/zinc/48/39/64/570483964.db2.gz BNEYZAQHXWQJBL-OAHLLOKOSA-N 0 0 377.444 3.637 50 30 GHEARN Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000006642631 570514002 /nfs/dbraw/zinc/51/40/02/570514002.db2.gz DFQHPWHFYNVUAJ-UHFFFAOYSA-N 0 0 393.226 3.734 50 30 GHEARN Cc1ccc(NC(=O)N=S2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1 ZINC000036048371 570518077 /nfs/dbraw/zinc/51/80/77/570518077.db2.gz UQCSFHJIUDSOBN-UHFFFAOYSA-N 0 0 397.460 3.629 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3F)no2)cc1 ZINC000064747327 570531874 /nfs/dbraw/zinc/53/18/74/570531874.db2.gz UXOBNMIXSFILSC-KRWDZBQOSA-N 0 0 380.354 3.864 50 30 GHEARN Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c([N+](=O)[O-])c1 ZINC000006690876 570537577 /nfs/dbraw/zinc/53/75/77/570537577.db2.gz IVGOGXMDRWYFBI-GFCCVEGCSA-N 0 0 385.445 3.979 50 30 GHEARN C#CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1 ZINC000002938762 570542062 /nfs/dbraw/zinc/54/20/62/570542062.db2.gz ONJSTRJFZMBTNI-MOSHPQCFSA-N 0 0 391.448 3.926 50 30 GHEARN C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC)C1=O ZINC000003004664 570545435 /nfs/dbraw/zinc/54/54/35/570545435.db2.gz RUSKUQCIUNFANL-LCYFTJDESA-N 0 0 382.304 3.682 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1 ZINC000008995847 570545954 /nfs/dbraw/zinc/54/59/54/570545954.db2.gz VJBQULZMVJQNJA-LJQANCHMSA-N 0 0 375.424 3.827 50 30 GHEARN COc1ccc(CCN2C(=O)[C@@H](C)S[C@@H]2c2ccc(C#N)cc2)cc1OC ZINC000006787369 570593102 /nfs/dbraw/zinc/59/31/02/570593102.db2.gz FDRNCJLAPYPXPM-SPLOXXLWSA-N 0 0 382.485 3.781 50 30 GHEARN Cc1ccc(C=NNc2nc(=O)[nH]c(C)c2C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000039929964 570593898 /nfs/dbraw/zinc/59/38/98/570593898.db2.gz BWNKDJKISAFDCI-SSDVNMTOSA-N 0 0 395.850 3.738 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000005446508 570595581 /nfs/dbraw/zinc/59/55/81/570595581.db2.gz OUHJTUCTHFZAKE-AWEZNQCLSA-N 0 0 392.636 3.968 50 30 GHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418535 570671211 /nfs/dbraw/zinc/67/12/11/570671211.db2.gz YXDLFWCMRRLVPF-VAWYXSNFSA-N 0 0 384.439 3.679 50 30 GHEARN Cc1ccccc1C(=O)N1CCN(c2oc(-c3cccs3)nc2C#N)CC1 ZINC000012418528 570671347 /nfs/dbraw/zinc/67/13/47/570671347.db2.gz MFJRXHQCFKUZCZ-UHFFFAOYSA-N 0 0 378.457 3.546 50 30 GHEARN CCCCc1nc(N2CCN(C(C)=O)CC2)c(C#N)c2c1CSC(C)(C)C2 ZINC000013764753 570675844 /nfs/dbraw/zinc/67/58/44/570675844.db2.gz XTLUTDZQEBXZMS-UHFFFAOYSA-N 0 0 386.565 3.532 50 30 GHEARN C=CCn1cc(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000000980882 570742866 /nfs/dbraw/zinc/74/28/66/570742866.db2.gz IMGUAYOUPCINDP-GPLLRDDGSA-N 0 0 384.457 3.815 50 30 GHEARN Cc1cc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2c2ccccc12 ZINC000005885903 570800955 /nfs/dbraw/zinc/80/09/55/570800955.db2.gz SSEOWKCRWOXCDF-VLIAUNLRSA-N 0 0 381.505 3.726 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000032769759 570803838 /nfs/dbraw/zinc/80/38/38/570803838.db2.gz SXQAFVOVRFIXJQ-AWEZNQCLSA-N 0 0 382.869 3.738 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005691043 570812730 /nfs/dbraw/zinc/81/27/30/570812730.db2.gz IMOZVVRFTGLEME-QAPCUYQASA-N 0 0 383.469 3.814 50 30 GHEARN CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc1C ZINC000012521902 570827853 /nfs/dbraw/zinc/82/78/53/570827853.db2.gz OTHHHQFMDXZUTR-UHFFFAOYSA-N 0 0 394.500 3.795 50 30 GHEARN CCC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(=O)CC)n2cnnc2S1 ZINC000004518333 570835186 /nfs/dbraw/zinc/83/51/86/570835186.db2.gz AOFHMGOURXQKHU-UHFFFAOYSA-N 0 0 397.287 3.913 50 30 GHEARN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 ZINC000007485257 570850322 /nfs/dbraw/zinc/85/03/22/570850322.db2.gz JMFZITUTEIYMPU-QGZVFWFLSA-N 0 0 377.469 3.739 50 30 GHEARN COCCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000012550726 570854481 /nfs/dbraw/zinc/85/44/81/570854481.db2.gz FFLNGSFAGCGOTM-AWEZNQCLSA-N 0 0 380.473 3.674 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1 ZINC000004717925 570856539 /nfs/dbraw/zinc/85/65/39/570856539.db2.gz CUYCJFPTSKHURM-AVYPCKFXSA-N 0 0 395.480 3.542 50 30 GHEARN COc1ccccc1[C@@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(C(F)(F)F)nn21 ZINC000102798581 570864395 /nfs/dbraw/zinc/86/43/95/570864395.db2.gz QAPKHIOHKPOLLY-OAHLLOKOSA-N 0 0 392.381 3.964 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000104248966 570898916 /nfs/dbraw/zinc/89/89/16/570898916.db2.gz AKEXBZLHASRRLX-GROYHEBESA-N 0 0 391.452 3.781 50 30 GHEARN N#Cc1cccc(CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c1 ZINC000023148233 570920007 /nfs/dbraw/zinc/92/00/07/570920007.db2.gz VWFJLPLNSIYYAI-UHFFFAOYSA-N 0 0 375.394 3.775 50 30 GHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2c[nH]c3ccccc23)cc1 ZINC000006876033 570939317 /nfs/dbraw/zinc/93/93/17/570939317.db2.gz FIUNAXYNQXXTLM-CIAFOILYSA-N 0 0 378.461 3.691 50 30 GHEARN CC/N=C1/S/C(=C/c2cc(Br)cc(OCC)c2O)C(=O)N1CC ZINC000033294105 570961224 /nfs/dbraw/zinc/96/12/24/570961224.db2.gz XYLUMLOMMUWRGT-WXLRXACCSA-N 0 0 399.310 3.866 50 30 GHEARN C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3)c2=O)n1CC=C ZINC000003133792 862213205 /nfs/dbraw/zinc/21/32/05/862213205.db2.gz KOVZMTGWEJFFKE-UHFFFAOYSA-N 0 0 396.903 3.720 50 30 GHEARN COC(=O)N[C@@H](Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003212572 862255533 /nfs/dbraw/zinc/25/55/33/862255533.db2.gz LRXXUCICTKQDFM-VIFPVBQESA-N 0 0 381.219 3.919 50 30 GHEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NN1CCN(Cc2ccccc2)CC1 ZINC000254446867 852227960 /nfs/dbraw/zinc/22/79/60/852227960.db2.gz ODOOYRXEBHUWCY-UHFFFAOYSA-N 0 0 393.922 3.986 50 30 GHEARN COc1ccc(C(=O)ON2C(=O)c3cccc4c(Cl)ccc(c43)C2=O)cc1 ZINC000003646884 862540726 /nfs/dbraw/zinc/54/07/26/862540726.db2.gz YEWDQDPPPZKFJM-UHFFFAOYSA-N 0 0 381.771 3.870 50 30 GHEARN COc1ccc(Cc2nnc(NC(=O)c3cc(=O)[nH]c4ccccc43)s2)cc1 ZINC000031807003 862696286 /nfs/dbraw/zinc/69/62/86/862696286.db2.gz DWCMKRIEORCXRR-UHFFFAOYSA-N 0 0 392.440 3.615 50 30 GHEARN CN(CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cccc2ccccc21 ZINC000008345153 856133587 /nfs/dbraw/zinc/13/35/87/856133587.db2.gz PXSRYDDNQWNDQO-UHFFFAOYSA-N 0 0 392.484 3.672 50 30 GHEARN COc1ccc(NC(=O)c2ccccc2[S@@](=O)c2ccccc2C#N)cc1 ZINC000004091215 862777878 /nfs/dbraw/zinc/77/78/78/862777878.db2.gz ZCGMIZTTYUXOHF-HHHXNRCGSA-N 0 0 376.437 3.986 50 30 GHEARN CCc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)[nH]1 ZINC000008707609 856324210 /nfs/dbraw/zinc/32/42/10/856324210.db2.gz XKPSWKPINMENHQ-UHFFFAOYSA-N 0 0 398.467 3.516 50 30 GHEARN CCOc1ccc([C@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000008739378 856337715 /nfs/dbraw/zinc/33/77/15/856337715.db2.gz DJWNRLYXKNIOQP-SFHVURJKSA-N 0 0 394.383 3.758 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(c3cc(C)on3)CO4)C2=O)cc1 ZINC000009481686 857210827 /nfs/dbraw/zinc/21/08/27/857210827.db2.gz CNVIZSXAVKZRAT-GRSHGNNSSA-N 0 0 390.395 3.964 50 30 GHEARN Cn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc2ccccc2o1 ZINC000010228045 857421471 /nfs/dbraw/zinc/42/14/71/857421471.db2.gz ZEVJLPMTIDZCRN-UHFFFAOYSA-N 0 0 389.440 3.831 50 30 GHEARN N#Cc1c(NC(=O)[C@H]2Cc3ccc(Cl)cc3C(=O)O2)sc2c1CCCC2 ZINC000008020892 863008557 /nfs/dbraw/zinc/00/85/57/863008557.db2.gz NQBASQHPDFFCGU-OAHLLOKOSA-N 0 0 386.860 3.872 50 30 GHEARN CCCCCCCOC(=O)c1c(N)n(CCOC)c2nc3ccccc3nc21 ZINC000002233456 859538554 /nfs/dbraw/zinc/53/85/54/859538554.db2.gz PFTYUEOCDHGTSI-UHFFFAOYSA-N 0 0 384.480 3.940 50 30 GHEARN O=C1N/C(=N/C2CCCC2)S/C1=C/c1cc([N+](=O)[O-])ccc1OC(F)F ZINC000084351003 859842996 /nfs/dbraw/zinc/84/29/96/859842996.db2.gz PCGBGAHNYLWJIU-MDWZMJQESA-N 0 0 383.376 3.699 50 30 GHEARN COc1c2c(c(C(=O)/C=C/c3ccccc3Cl)c3c1CN(C)CC3)OCO2 ZINC000020112593 860489260 /nfs/dbraw/zinc/48/92/60/860489260.db2.gz ARMPHBNWISJBHT-BQYQJAHWSA-N 0 0 385.847 3.961 50 30 biogenic GHEARN CO[C@H](C(=O)N(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)[C@@H]1CCOC1 ZINC000598815827 865034013 /nfs/dbraw/zinc/03/40/13/865034013.db2.gz WLRBPGNZRNLVRI-XLIONFOSSA-N 0 0 384.863 3.796 50 30 GHEARN N#Cc1cccc(C(=O)N2CCCC[C@H]2CCn2cc(-c3ccccc3)nn2)c1 ZINC000581818434 870050807 /nfs/dbraw/zinc/05/08/07/870050807.db2.gz BLHKKLSZQPHXTC-NRFANRHFSA-N 0 0 385.471 3.902 50 30 GHEARN O=C(Nc1ccccc1Cl)[C@H]1CC(=O)NC(Nc2nc3ccccc3s2)=N1 ZINC000002501405 872061538 /nfs/dbraw/zinc/06/15/38/872061538.db2.gz OOKCICKBDCFVHD-CYBMUJFWSA-N 0 0 399.863 3.894 50 30 GHEARN COc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)cc(OC)c1OC ZINC000252629523 882694828 /nfs/dbraw/zinc/69/48/28/882694828.db2.gz UIEMICXUVJAWFL-UHFFFAOYSA-N 0 0 376.281 3.854 50 30 GHEARN C[C@@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000007853933 878470243 /nfs/dbraw/zinc/47/02/43/878470243.db2.gz OXYJAVSWVSIBQY-MRVPVSSYSA-N 0 0 379.898 3.757 50 30 GHEARN COc1ccc2c(ccn2CC(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)c1 ZINC000095478561 913494254 /nfs/dbraw/zinc/49/42/54/913494254.db2.gz XJTSELRRBDWQRA-UHFFFAOYSA-N 0 0 379.395 3.786 50 30 GHEARN N#Cc1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1F ZINC000216775592 892252185 /nfs/dbraw/zinc/25/21/85/892252185.db2.gz HBUQWFPFUPQYEM-ZDUSSCGKSA-N 0 0 392.217 3.996 50 30 GHEARN C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)NC1CCCCC1 ZINC000002746369 898141023 /nfs/dbraw/zinc/14/10/23/898141023.db2.gz YLZQBVYIYUKLCE-CYBMUJFWSA-N 0 0 382.489 3.650 50 30 GHEARN N#Cc1c(N)sc2c1CCN(c1nc(C(F)(F)F)nc3ccccc31)C2 ZINC000012798524 899016941 /nfs/dbraw/zinc/01/69/41/899016941.db2.gz RZJXZXOTWVHWMI-UHFFFAOYSA-N 0 0 375.379 3.727 50 30 GHEARN C=CCC(CC=C)C(=O)N1CCC(N(C(=O)C(F)(F)F)c2cccnc2)CC1 ZINC000864097005 907567450 /nfs/dbraw/zinc/56/74/50/907567450.db2.gz YWHLDYBSXOEPRZ-UHFFFAOYSA-N 0 0 395.425 3.736 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NCc1ccccc1 ZINC000254343214 916537027 /nfs/dbraw/zinc/53/70/27/916537027.db2.gz VQWLPUFTPGDTKJ-UHFFFAOYSA-N 0 0 396.428 3.842 50 30 GHEARN CC(=NNS(=O)(=O)Cc1ccccc1)c1ccc(N2CCCCCC2)cc1 ZINC000254554889 916809133 /nfs/dbraw/zinc/80/91/33/916809133.db2.gz HUSBAKLYERTMKS-UHFFFAOYSA-N 0 0 385.533 3.911 50 30 GHEARN O=C([C@H]1CC(=O)N(Cc2ccccc2)C1)N1CCCSC1=Nc1ccccc1 ZINC000254615138 916854031 /nfs/dbraw/zinc/85/40/31/916854031.db2.gz VDSWYOXCJUXMSB-SFHVURJKSA-N 0 0 393.512 3.688 50 30 GHEARN O=[N+]([O-])c1ccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])c1 ZINC000254668079 916874334 /nfs/dbraw/zinc/87/43/34/916874334.db2.gz MIVUOTFPCAALAT-UHFFFAOYSA-N 0 0 376.197 3.645 50 30 GHEARN S=C(NC[C@H]1CCCO1)NN=Cc1sc(Nc2ccccc2)nc1Cl ZINC000254706377 916893175 /nfs/dbraw/zinc/89/31/75/916893175.db2.gz RPLZEOBEJIAAPZ-GFCCVEGCSA-N 0 0 395.941 3.517 50 30 GHEARN CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@H](C#N)C4)csc3C2)nc1 ZINC000426593892 529642895 /nfs/dbraw/zinc/64/28/95/529642895.db2.gz XKCLAQYYZUTEQR-QGZVFWFLSA-N 0 0 394.544 3.640 50 30 GHEARN O=[N+]([O-])c1ccc(N=NC(c2ccc(O)cc2)c2ccc(O)cc2)c([N+](=O)[O-])c1 ZINC000003914981 209118178 /nfs/dbraw/zinc/11/81/78/209118178.db2.gz YOQPCWIXYUNEET-UHFFFAOYSA-N 0 0 394.343 3.779 50 30 investigational GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2cccc(F)c2)NC1=O ZINC000004346766 206227243 /nfs/dbraw/zinc/22/72/43/206227243.db2.gz WVTIKLQLSJASST-FQEVSTJZSA-N 0 0 395.409 3.514 50 30 GHEARN C#CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000004033384 206227600 /nfs/dbraw/zinc/22/76/00/206227600.db2.gz IBGKOUXZSLNHDA-AWEZNQCLSA-N 0 0 394.272 3.953 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cccnc1 ZINC000008471530 206243872 /nfs/dbraw/zinc/24/38/72/206243872.db2.gz ODRYRBXNKGPWHB-UHFFFAOYSA-N 0 0 396.472 3.518 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cc3c(c(Br)c2)OCO3)SC1=S ZINC000007156103 206229690 /nfs/dbraw/zinc/22/96/90/206229690.db2.gz MWWNXKNVIALLIY-WDZFZDKYSA-N 0 0 384.276 3.565 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O ZINC000000979890 206248411 /nfs/dbraw/zinc/24/84/11/206248411.db2.gz VPADJYZMTROALZ-LDADJPATSA-N 0 0 394.452 3.550 50 30 GHEARN C=CCCC(=O)N(Cc1cc2cccc(C)c2nc1N1CCC(O)CC1)C1CC1 ZINC000020270884 206251437 /nfs/dbraw/zinc/25/14/37/206251437.db2.gz YVZYCNQBPVWSFF-UHFFFAOYSA-N 0 0 393.531 3.962 50 30 GHEARN COC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCCC2 ZINC000000664235 206314487 /nfs/dbraw/zinc/31/44/87/206314487.db2.gz ODYSAGRXBNIONT-UHFFFAOYSA-N 0 0 395.484 3.740 50 30 GHEARN Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852716 206327529 /nfs/dbraw/zinc/32/75/29/206327529.db2.gz PBIOYGUVAXOEOW-QQNJPBSNSA-N 0 0 393.442 3.745 50 30 GHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc(C)c(C)c2)S1 ZINC000000849260 206328215 /nfs/dbraw/zinc/32/82/15/206328215.db2.gz IDSQYDJSSDZXIP-UGNPLGLKSA-N 0 0 397.500 3.902 50 30 GHEARN N#Cc1cc2c(nc1S[C@@H]1CC(=O)N(c3ccccc3)C1=O)CCCCC2 ZINC000000868655 206328574 /nfs/dbraw/zinc/32/85/74/206328574.db2.gz PUKQXAICJCERSH-GOSISDBHSA-N 0 0 377.469 3.646 50 30 GHEARN COc1ccc(N2C(=O)C(Cl)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1 ZINC000000954877 206337842 /nfs/dbraw/zinc/33/78/42/206337842.db2.gz NWZPCTMJEFOSEQ-UHFFFAOYSA-N 0 0 399.859 3.695 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000001124232 206356260 /nfs/dbraw/zinc/35/62/60/206356260.db2.gz DVRHBUFIOVTXCS-FQEVSTJZSA-N 0 0 388.471 3.719 50 30 GHEARN N#Cc1c(N)n(-c2ccccc2)c(=O)nc1COc1ccc(Cl)cc1Cl ZINC000001387910 206378635 /nfs/dbraw/zinc/37/86/35/206378635.db2.gz KCPRQBMLSKGYQQ-UHFFFAOYSA-N 0 0 387.226 3.572 50 30 GHEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c1 ZINC000001430130 206380222 /nfs/dbraw/zinc/38/02/22/206380222.db2.gz QHJVHEVFLOYSSY-UYAOXDASSA-N 0 0 390.483 3.889 50 30 GHEARN COc1cc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC ZINC000001189952 206365591 /nfs/dbraw/zinc/36/55/91/206365591.db2.gz CPIBALKZGQLUMW-HYARGMPZSA-N 0 0 389.883 3.522 50 30 GHEARN O=[N+]([O-])c1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1 ZINC000004380143 206518437 /nfs/dbraw/zinc/51/84/37/206518437.db2.gz YWDHPRMYWVQDGB-OMCISZLKSA-N 0 0 394.137 3.745 50 30 GHEARN CC(C)(C)[C@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)C1CC1 ZINC000004677151 206539606 /nfs/dbraw/zinc/53/96/06/206539606.db2.gz YRVXRHUPNZTFTN-LLVKDONJSA-N 0 0 378.288 3.552 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c3nc(-c4ccncc4)nn3cnc1O2 ZINC000005346093 206606501 /nfs/dbraw/zinc/60/65/01/206606501.db2.gz JELQTVIMCLAOSZ-GOSISDBHSA-N 0 0 395.422 3.718 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000006669823 206663585 /nfs/dbraw/zinc/66/35/85/206663585.db2.gz GLOUWAMPAOQRLS-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)c1cc(C)n(C)c1C ZINC000014071428 207009490 /nfs/dbraw/zinc/00/94/90/207009490.db2.gz ARLATWSZZYXFGN-UHFFFAOYSA-N 0 0 391.265 3.937 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196466 207095413 /nfs/dbraw/zinc/09/54/13/207095413.db2.gz GHXGWMZSFYQBBM-ZBEGNZNMSA-N 0 0 379.441 3.841 50 30 GHEARN N#Cc1ccccc1COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000018268742 207096838 /nfs/dbraw/zinc/09/68/38/207096838.db2.gz RISOBDQGTQJUAT-UHFFFAOYSA-N 0 0 382.375 3.716 50 30 GHEARN Cc1nn(-c2ccc(Cl)cc2)c2nc(N)c(C#N)c(-c3ccc(O)c(O)c3)c12 ZINC000020517695 207201247 /nfs/dbraw/zinc/20/12/47/207201247.db2.gz BFQNNWJGBVXROK-UHFFFAOYSA-N 0 0 391.818 3.914 50 30 GHEARN N#Cc1nc(C2CC2)oc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000029225141 207358047 /nfs/dbraw/zinc/35/80/47/207358047.db2.gz GOCIFEVWUSSTIR-UHFFFAOYSA-N 0 0 376.382 3.765 50 30 GHEARN Cc1nn(C)c2ncc(C(=O)Nc3ccc(Oc4ncccc4C#N)cc3C)cc12 ZINC000032913225 207419152 /nfs/dbraw/zinc/41/91/52/207419152.db2.gz OVYFLXNBSUHVEH-UHFFFAOYSA-N 0 0 398.426 3.896 50 30 GHEARN N#Cc1c(NC(=O)COc2ccc([N+](=O)[O-])cc2F)sc2c1CCCCC2 ZINC000046877526 207676792 /nfs/dbraw/zinc/67/67/92/207676792.db2.gz GQJBTJDACWFGSQ-UHFFFAOYSA-N 0 0 389.408 3.953 50 30 GHEARN N#Cc1ccc(OC2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1 ZINC000090607624 207926244 /nfs/dbraw/zinc/92/62/44/207926244.db2.gz MDKCVOWDTJJMFE-UHFFFAOYSA-N 0 0 375.350 3.656 50 30 GHEARN COc1ccc(C(=O)N2CCC(COCc3ccc(C#N)cc3)CC2)c(OC)c1 ZINC000077099685 208035860 /nfs/dbraw/zinc/03/58/60/208035860.db2.gz MLMJEOHDZUBAJP-UHFFFAOYSA-N 0 0 394.471 3.644 50 30 GHEARN CC(C)c1ccc(OCc2nnc(SCc3ccccc3C#N)n2N)cc1 ZINC000005231463 208667152 /nfs/dbraw/zinc/66/71/52/208667152.db2.gz KEKOMHVGHRVZSB-UHFFFAOYSA-N 0 0 379.489 3.858 50 30 GHEARN Cc1cc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2c2ccccc12 ZINC000005885920 208674823 /nfs/dbraw/zinc/67/48/23/208674823.db2.gz SSEOWKCRWOXCDF-JLTOFOAXSA-N 0 0 381.505 3.726 50 30 GHEARN C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1ccccc1OC ZINC000006948240 208687047 /nfs/dbraw/zinc/68/70/47/208687047.db2.gz MVNLMOBAGFHWFG-UHFFFAOYSA-N 0 0 388.537 3.877 50 30 GHEARN CCOCCCn1c(SCc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000006058195 220915295 /nfs/dbraw/zinc/91/52/95/220915295.db2.gz BXTSYIZFZIAIQB-UHFFFAOYSA-N 0 0 379.485 3.987 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000007990309 221022531 /nfs/dbraw/zinc/02/25/31/221022531.db2.gz LRBVMYKEXVTEHF-LBPRGKRZSA-N 0 0 393.424 3.816 50 30 GHEARN COC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000009421922 533564849 /nfs/dbraw/zinc/56/48/49/533564849.db2.gz PGCHPUUWYSZBFA-VXLYETTFSA-N 0 0 377.396 3.655 50 30 GHEARN N#Cc1ccccc1N1CCN(C(=O)c2cccc(-c3ccccc3)c2)CC1=O ZINC000082109357 136173756 /nfs/dbraw/zinc/17/37/56/136173756.db2.gz MBVLXNLKEYHZFT-UHFFFAOYSA-N 0 0 381.435 3.714 50 30 GHEARN CC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000029899474 518251604 /nfs/dbraw/zinc/25/16/04/518251604.db2.gz BWBJKQFTBHNFCP-HXJASHHUSA-N 0 0 380.444 3.643 50 30 GHEARN C#CCN1c2ccc(C)cc2[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032105396 518273863 /nfs/dbraw/zinc/27/38/63/518273863.db2.gz WGKUCANZHDUBHT-DEOSSOPVSA-N 0 0 396.450 3.747 50 30 GHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)cc1OC ZINC000065331453 518329789 /nfs/dbraw/zinc/32/97/89/518329789.db2.gz PSHSZVNRKYDJJC-QGZVFWFLSA-N 0 0 391.402 3.506 50 30 GHEARN C=C(Cl)CN(CC[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003053598 518648496 /nfs/dbraw/zinc/64/84/96/518648496.db2.gz OVZAOFHDHHYMPN-LJQANCHMSA-N 0 0 379.909 3.862 50 30 GHEARN C=CCN(CC=C)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O ZINC000017130387 518764531 /nfs/dbraw/zinc/76/45/31/518764531.db2.gz XHLUPVJIGLMKNB-UHFFFAOYSA-N 0 0 379.485 3.634 50 30 GHEARN C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccco4)n3)cc21 ZINC000019820195 518835480 /nfs/dbraw/zinc/83/54/80/518835480.db2.gz VKWSCGGWAQLJFI-UHFFFAOYSA-N 0 0 381.413 3.567 50 30 GHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000021872132 518836720 /nfs/dbraw/zinc/83/67/20/518836720.db2.gz HPZHLESJSSOZMU-LJQANCHMSA-N 0 0 395.434 3.740 50 30 GHEARN C=CCN1C(=O)N/C(=C\c2ccc(O[C@H](C)CC)c(Br)c2)C1=O ZINC000034735556 518839754 /nfs/dbraw/zinc/83/97/54/518839754.db2.gz ABMOQGAFISQPOW-UXEDPAHQSA-N 0 0 379.254 3.705 50 30 GHEARN C=CCNC(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)NCC=C)c1 ZINC000037600488 518901594 /nfs/dbraw/zinc/90/15/94/518901594.db2.gz ZEAQGFUDEXVTAN-UHFFFAOYSA-N 0 0 381.451 3.573 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@@H](c2cccc(C)c2)N(C(=O)Cc2ccccc2)C1 ZINC000034754997 518929888 /nfs/dbraw/zinc/92/98/88/518929888.db2.gz UZYAXOVHUSIHBY-VXKWHMMOSA-N 0 0 376.500 3.820 50 30 GHEARN C=CCOc1ccccc1[C@@H]1SCC(=O)Nc2c1c(C)nn2-c1ncccn1 ZINC000020729652 519074154 /nfs/dbraw/zinc/07/41/54/519074154.db2.gz DKMHXEKXVCJDGH-SFHVURJKSA-N 0 0 393.472 3.960 50 30 GHEARN C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2ccsc2c1=O ZINC000008883603 519198953 /nfs/dbraw/zinc/19/89/53/519198953.db2.gz FIYURSRSKFBYTP-UHFFFAOYSA-N 0 0 399.541 3.703 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nnc1-c1ccncc1 ZINC000005314091 519211308 /nfs/dbraw/zinc/21/13/08/519211308.db2.gz NMUQWPPNUHQJLP-UHFFFAOYSA-N 0 0 398.492 3.542 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccccn1 ZINC000002351675 519226158 /nfs/dbraw/zinc/22/61/58/519226158.db2.gz KDEMNLROMDLJLY-UHFFFAOYSA-N 0 0 379.489 3.819 50 30 GHEARN C=CCn1c(SCc2cc(=O)n3c(C)cccc3n2)nnc1-c1ccoc1C ZINC000007216538 519236901 /nfs/dbraw/zinc/23/69/01/519236901.db2.gz WZMYYLXZUUUXJC-UHFFFAOYSA-N 0 0 393.472 3.641 50 30 GHEARN CC(/C=N/NS(=O)(=O)c1ccc(Br)cc1)=C\c1ccccc1 ZINC000013141823 519349754 /nfs/dbraw/zinc/34/97/54/519349754.db2.gz OWWYAPLQCPPCRH-GTSFMQCKSA-N 0 0 379.279 3.817 50 30 GHEARN CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000017077903 519383768 /nfs/dbraw/zinc/38/37/68/519383768.db2.gz RWTJTARLVKAWLR-FBMGVBCBSA-N 0 0 381.295 3.788 50 30 GHEARN CCCNC(=O)c1c(/N=C/c2ccccc2OCc2ccccc2)cnn1C ZINC000002798035 519897569 /nfs/dbraw/zinc/89/75/69/519897569.db2.gz UGJOLCMKQFSQQN-ZVHZXABRSA-N 0 0 376.460 3.890 50 30 GHEARN CCCCCCCCS(=O)(=O)C[C@@H](O)CSc1nc(C)cc(C)c1C#N ZINC000097956944 520045258 /nfs/dbraw/zinc/04/52/58/520045258.db2.gz HCQHVGKUKWIUSD-KRWDZBQOSA-N 0 0 398.594 3.798 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)F)cc1 ZINC000019901563 520496923 /nfs/dbraw/zinc/49/69/23/520496923.db2.gz AQJILXZVAAAFGC-KRWDZBQOSA-N 0 0 377.387 3.819 50 30 GHEARN CCOC(=O)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)C=CNCC(F)(F)F ZINC000100207294 521253126 /nfs/dbraw/zinc/25/31/26/521253126.db2.gz SBLDXNXDGWMBAL-BTDICHCPSA-N 0 0 398.208 3.950 50 30 GHEARN COC(=O)c1c(C)[nH]c(C2=NN(C)/C(=N\Cc3ccccc3)S[C@H]2C)c1C ZINC000016976857 521751519 /nfs/dbraw/zinc/75/15/19/521751519.db2.gz SZLUURUWWPCEIM-PXKHIBQASA-N 0 0 384.505 3.746 50 30 GHEARN COc1cc(C=Cc2nc(=O)c3c4c(sc3[nH]2)CCCC4)ccc1OCC#N ZINC000033463085 521983580 /nfs/dbraw/zinc/98/35/80/521983580.db2.gz FEOYXNDUHYEPDM-CLFYSBASSA-N 0 0 393.468 3.945 50 30 GHEARN COc1cc(C(=O)O/N=C(\c2ccccc2)c2ccncc2)cc(OC)c1OC ZINC000006180812 522168862 /nfs/dbraw/zinc/16/88/62/522168862.db2.gz LRBHNXWZLUNEER-HIXSDJFHSA-N 0 0 392.411 3.717 50 30 GHEARN COC(=O)CCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000004299631 522921010 /nfs/dbraw/zinc/92/10/10/522921010.db2.gz XQEVJUXKDSDTCU-CYVLTUHYSA-N 0 0 386.364 3.581 50 30 GHEARN COCCCNC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000013828548 522995841 /nfs/dbraw/zinc/99/58/41/522995841.db2.gz AMVMGLVFFIKVCT-UHFFFAOYSA-N 0 0 383.561 3.716 50 30 GHEARN COc1ccc(-c2nc(NC(=O)COc3ccc(C)cc3C)n[nH]2)c(OC)c1 ZINC000058157882 523173041 /nfs/dbraw/zinc/17/30/41/523173041.db2.gz AAYWQIPIMNOFKB-UHFFFAOYSA-N 0 0 382.420 3.773 50 30 GHEARN CC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000033928247 523423081 /nfs/dbraw/zinc/42/30/81/523423081.db2.gz HEQLQHNMWPJCQT-HTIXJGPSSA-N 0 0 397.500 3.948 50 30 GHEARN CN=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000095531871 523672452 /nfs/dbraw/zinc/67/24/52/523672452.db2.gz PCAUXBZNWMSUIW-KRWDZBQOSA-N 0 0 385.464 3.715 50 30 GHEARN COc1ccc(CCc2nnc(NC(=O)Cn3ccc4ccccc43)[nH]2)cc1 ZINC000095474410 523985260 /nfs/dbraw/zinc/98/52/60/523985260.db2.gz YYAFKYHFHKBJBZ-UHFFFAOYSA-N 0 0 375.432 3.841 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000001149580 534812165 /nfs/dbraw/zinc/81/21/65/534812165.db2.gz BUPQYDANUKCJPW-JHUUHBRDSA-N 0 0 387.435 3.995 50 30 GHEARN COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccccc1 ZINC000018046046 524853163 /nfs/dbraw/zinc/85/31/63/524853163.db2.gz RGAJAJULLRGZPL-UHFFFAOYSA-N 0 0 395.390 3.912 50 30 GHEARN Cc1ccccc1COc1ccc2ccccc2c1C=NNc1[nH]c(=O)nnc1C ZINC000004422775 525174931 /nfs/dbraw/zinc/17/49/31/525174931.db2.gz HWOKZFNIJFIIDO-ZMOGYAJESA-N 0 0 399.454 3.960 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017080099 525228913 /nfs/dbraw/zinc/22/89/13/525228913.db2.gz QUHFQQMZNUOMMT-MAUKXSAKSA-N 0 0 392.411 3.608 50 30 GHEARN COc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)c(OC)c1 ZINC000020953326 525412302 /nfs/dbraw/zinc/41/23/02/525412302.db2.gz YRDILHZTEFKHSM-OAQYLSRUSA-N 0 0 393.487 3.788 50 30 GHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3)c2c1 ZINC000008023504 525489597 /nfs/dbraw/zinc/48/95/97/525489597.db2.gz KQVKVRLVKBUPMH-NRFANRHFSA-N 0 0 390.439 3.704 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000100555616 525982217 /nfs/dbraw/zinc/98/22/17/525982217.db2.gz NMCYKJNQQMGXSK-UTKZUKDTSA-N 0 0 381.472 3.685 50 30 GHEARN Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1 ZINC000008314659 526042493 /nfs/dbraw/zinc/04/24/93/526042493.db2.gz KHJRGQQGLMRHKR-UHFFFAOYSA-N 0 0 396.468 3.756 50 30 GHEARN Cc1ccc(C(=O)O/N=C/c2c3ccccc3n(C)c2N2CCOCC2)cc1 ZINC000001389825 526237141 /nfs/dbraw/zinc/23/71/41/526237141.db2.gz TWWILJHCLWPXSB-HZHRSRAPSA-N 0 0 377.444 3.514 50 30 GHEARN N#CC1(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)CCCCC1 ZINC000072029925 526431961 /nfs/dbraw/zinc/43/19/61/526431961.db2.gz KRFZEZRCJADBII-UHFFFAOYSA-N 0 0 395.912 3.537 50 30 GHEARN N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccc3c(c2)OCCO3)n1 ZINC000005000355 526467912 /nfs/dbraw/zinc/46/79/12/526467912.db2.gz DFKVLSLJOFMHLW-UHFFFAOYSA-N 0 0 392.390 3.626 50 30 GHEARN N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002318061 526491204 /nfs/dbraw/zinc/49/12/04/526491204.db2.gz ABYQOMCFAGECSS-GOSISDBHSA-N 0 0 385.471 3.544 50 30 GHEARN NC(=NOCc1cccc(Br)c1)c1ccc(N2CCCCC2)nc1 ZINC000058498544 526805127 /nfs/dbraw/zinc/80/51/27/526805127.db2.gz KQDNDBSEULWQCR-UHFFFAOYSA-N 0 0 389.297 3.672 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccn2)S[C@@H]1Cc1cccc(SC(F)F)c1 ZINC000009317762 527043080 /nfs/dbraw/zinc/04/30/80/527043080.db2.gz CIZCEUDVSNCUDP-YVJZOELXSA-N 0 0 392.456 3.561 50 30 GHEARN O=C1c2ccccc2OC/C1=C\c1ccc(OCCN2CCOCC2)c(Cl)c1 ZINC000098056587 527134763 /nfs/dbraw/zinc/13/47/63/527134763.db2.gz YKIRNLLPZQMWSY-GHRIWEEISA-N 0 0 399.874 3.710 50 30 GHEARN O=C(Nc1ccccc1)c1ccc(N=NCc2ccccc2O)c([N+](=O)[O-])c1 ZINC000004593043 527399244 /nfs/dbraw/zinc/39/92/44/527399244.db2.gz GFTBEBHMRIEAEG-FYJGNVAPSA-N 0 0 376.372 3.999 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1 ZINC000046131733 570211914 /nfs/dbraw/zinc/21/19/14/570211914.db2.gz AHJJYXCPUORWHJ-OAHLLOKOSA-N 0 0 393.821 3.995 50 30 GHEARN COc1ccc(NC(=NC(=O)c2ccccc2)NC[C@H]2CCCO2)cc1Cl ZINC000046131384 570211949 /nfs/dbraw/zinc/21/19/49/570211949.db2.gz MIYZSGIVMBTNLE-MRXNPFEDSA-N 0 0 387.867 3.726 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1 ZINC000046133144 570213416 /nfs/dbraw/zinc/21/34/16/570213416.db2.gz RZBXZTDAERJJQT-OAHLLOKOSA-N 0 0 395.356 3.620 50 30 GHEARN CC(C)(C)n1nc(C(=O)N2CCCN(c3ccccc3C#N)CC2)cc1C1CC1 ZINC000053212115 570233812 /nfs/dbraw/zinc/23/38/12/570233812.db2.gz FTCUXOIJZBYISI-UHFFFAOYSA-N 0 0 391.519 3.740 50 30 GHEARN C=CCC(O)(CC=C)CNC(=O)c1csc2nc(-c3ccc(F)cc3)cn12 ZINC000011934356 570234674 /nfs/dbraw/zinc/23/46/74/570234674.db2.gz QZABIJUDWMHGRX-UHFFFAOYSA-N 0 0 385.464 3.815 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccncc1 ZINC000000778526 570250573 /nfs/dbraw/zinc/25/05/73/570250573.db2.gz VGIWYWRFHPORAI-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 ZINC000002397020 570285957 /nfs/dbraw/zinc/28/59/57/570285957.db2.gz BWARUWNYDRCMRH-ZMOGYAJESA-N 0 0 396.410 3.894 50 30 GHEARN CC(C)c1ccc(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1 ZINC000002478948 570288288 /nfs/dbraw/zinc/28/82/88/570288288.db2.gz XFWQTVUOZMAKOW-QHCPKHFHSA-N 0 0 376.456 3.921 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000033400273 570306907 /nfs/dbraw/zinc/30/69/07/570306907.db2.gz UHADSOUEZOITCH-YTFSRNRJSA-N 0 0 397.434 3.602 50 30 GHEARN Cc1cc(C(C)(C)C)cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1C ZINC000002841825 570307121 /nfs/dbraw/zinc/30/71/21/570307121.db2.gz DHGJDLWUVHSXPI-UHFFFAOYSA-N 0 0 387.457 3.517 50 30 GHEARN COc1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)c1 ZINC000044165950 570325437 /nfs/dbraw/zinc/32/54/37/570325437.db2.gz CCRYZFPPEJHOAK-UHFFFAOYSA-N 0 0 386.455 3.970 50 30 GHEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(-c2nc3ccccc3s2)cc1 ZINC000003183193 570331623 /nfs/dbraw/zinc/33/16/23/570331623.db2.gz AWOYWMQESODUTR-UHFFFAOYSA-N 0 0 396.497 3.781 50 30 GHEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000575614287 570340503 /nfs/dbraw/zinc/34/05/03/570340503.db2.gz YNADMVSCIXMVKY-QGZVFWFLSA-N 0 0 389.377 3.585 50 30 GHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)N2CCC(C)CC2)CC1 ZINC000035457491 570362974 /nfs/dbraw/zinc/36/29/74/570362974.db2.gz MBWNYLLLMPPGAO-UHFFFAOYSA-N 0 0 392.503 3.590 50 30 GHEARN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3nc(SCC)nn32)ccc1O ZINC000004436196 570375291 /nfs/dbraw/zinc/37/52/91/570375291.db2.gz VOBISNPYPAXKHN-QGZVFWFLSA-N 0 0 386.477 3.516 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1)S(C)(=O)=O ZINC000002887720 570388951 /nfs/dbraw/zinc/38/89/51/570388951.db2.gz RXBIDXIRLCOXGY-UHFFFAOYSA-N 0 0 378.881 3.853 50 30 GHEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000002910399 570402991 /nfs/dbraw/zinc/40/29/91/570402991.db2.gz WNIXDYHVCSGFPV-VWLOTQADSA-N 0 0 381.431 3.794 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1 ZINC000035610487 570403455 /nfs/dbraw/zinc/40/34/55/570403455.db2.gz TXQJHJLVIVTULJ-INIZCTEOSA-N 0 0 394.544 3.505 50 30 GHEARN Cc1cc(C(F)(F)F)nc(SCn2cc(Br)cn2)c1C#N ZINC000006400105 570404782 /nfs/dbraw/zinc/40/47/82/570404782.db2.gz QXHHGAKGXFXUAL-UHFFFAOYSA-N 0 0 377.189 3.989 50 30 GHEARN Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1[N+](=O)[O-] ZINC000004833108 570409438 /nfs/dbraw/zinc/40/94/38/570409438.db2.gz KFGODMANOMKHQZ-IRXDYDNUSA-N 0 0 376.412 3.908 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCC[C@H](C(=O)N4CCC(C)CC4)C3)o2)cc1 ZINC000072238708 570411429 /nfs/dbraw/zinc/41/14/29/570411429.db2.gz QNJVSQTUBBJANM-IBGZPJMESA-N 0 0 392.503 3.997 50 30 GHEARN CC(=NNc1cc(-n2cc(C)cn2)ncn1)c1c(F)c(F)c(F)c(F)c1F ZINC000004947195 570419211 /nfs/dbraw/zinc/41/92/11/570419211.db2.gz WVPWPHPMFXWDRB-ZNLRHDTNSA-N 0 0 382.296 3.502 50 30 GHEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@@H](c1ccc(Br)cc1)O2 ZINC000138628681 570426762 /nfs/dbraw/zinc/42/67/62/570426762.db2.gz PJDMWSIYHHJOAQ-RNBONZGASA-N 0 0 399.248 3.814 50 30 GHEARN CC[C@@H](C)Nc1nc2c(C)cccn2c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000005447092 570439851 /nfs/dbraw/zinc/43/98/51/570439851.db2.gz NBQRUPGHPHWDKT-STCDJXRXSA-N 0 0 379.420 3.872 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC ZINC000005577333 570447165 /nfs/dbraw/zinc/44/71/65/570447165.db2.gz PJZJFCNHUYBFJB-QGZVFWFLSA-N 0 0 387.819 3.565 50 30 GHEARN C=CCC(=O)N1CCC(Oc2ccc(C(=O)NC3CCCC3)cc2Cl)CC1 ZINC000011951681 570450714 /nfs/dbraw/zinc/45/07/14/570450714.db2.gz RQRSERCZBIMNIO-UHFFFAOYSA-N 0 0 390.911 3.958 50 30 GHEARN C=CCN1CC[C@H](N(C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O ZINC000240465797 570456111 /nfs/dbraw/zinc/45/61/11/570456111.db2.gz GAHYTANOLMMSLB-KRWDZBQOSA-N 0 0 393.443 3.845 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)s1 ZINC000005818723 570458396 /nfs/dbraw/zinc/45/83/96/570458396.db2.gz NDORBBLSAHHVSA-INIZCTEOSA-N 0 0 377.425 3.629 50 30 GHEARN COC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000006199400 570471417 /nfs/dbraw/zinc/47/14/17/570471417.db2.gz SANFDRBLQZKLPS-UHFFFAOYSA-N 0 0 394.452 3.721 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1 ZINC000006589966 570486672 /nfs/dbraw/zinc/48/66/72/570486672.db2.gz LMOTVBLFIBPKRY-UHFFFAOYSA-N 0 0 391.452 3.888 50 30 GHEARN Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCCO3)c(C#N)c(C)c1C ZINC000005172276 570491607 /nfs/dbraw/zinc/49/16/07/570491607.db2.gz JFQRQPZAXVSCFP-UHFFFAOYSA-N 0 0 383.473 3.771 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1 ZINC000006820351 570495905 /nfs/dbraw/zinc/49/59/05/570495905.db2.gz OKSAQYKNQBJYKH-CXAGYDPISA-N 0 0 383.394 3.978 50 30 GHEARN COC(=O)c1cccc2[nH]cc(C[C@@H](C#N)C(=O)NCc3ccccc3Cl)c21 ZINC000061718966 570501714 /nfs/dbraw/zinc/50/17/14/570501714.db2.gz PYKOJVAPDYAGOA-AWEZNQCLSA-N 0 0 395.846 3.607 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000006637099 570511459 /nfs/dbraw/zinc/51/14/59/570511459.db2.gz PBPSRFVZTRPDRQ-UHFFFAOYSA-N 0 0 391.452 3.636 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1c(Cl)cccc1Cl ZINC000006651109 570519576 /nfs/dbraw/zinc/51/95/76/570519576.db2.gz UGQWIPSFCMALFC-UHFFFAOYSA-N 0 0 379.243 3.846 50 30 GHEARN Cn1c(CCNC(=O)Nc2cc(C#N)cn2C(C)(C)C)nc2ccc(F)cc21 ZINC000072305848 570520892 /nfs/dbraw/zinc/52/08/92/570520892.db2.gz UDALLZOXUCYYNE-UHFFFAOYSA-N 0 0 382.443 3.505 50 30 GHEARN O=C(Nc1ccc2c(c1)OCCO2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000008396559 570531007 /nfs/dbraw/zinc/53/10/07/570531007.db2.gz XGJZYWNUTATGCO-UHFFFAOYSA-N 0 0 397.193 3.865 50 30 GHEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006693411 570538185 /nfs/dbraw/zinc/53/81/85/570538185.db2.gz FSKHQWDUHLJRIT-OAHLLOKOSA-N 0 0 396.516 3.699 50 30 GHEARN COC(=O)c1cccc2[nH]cc(C[C@H](C#N)C(=O)Nc3cccc4ncccc43)c21 ZINC000062001547 570555345 /nfs/dbraw/zinc/55/53/45/570555345.db2.gz CLZHRMKKIMTMPS-CQSZACIVSA-N 0 0 398.422 3.824 50 30 biogenic GHEARN CCC(=O)N1CCS[C@]12c1cc(C)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167239 570556329 /nfs/dbraw/zinc/55/63/29/570556329.db2.gz XIWVXVLJLYGXFT-QFIPXVFZSA-N 0 0 391.496 3.552 50 30 GHEARN C=CCOc1ccc(C=NNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000006780866 570588476 /nfs/dbraw/zinc/58/84/76/570588476.db2.gz BUPPVFISBTYARZ-UHFFFAOYSA-N 0 0 385.272 3.871 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000007987949 570598243 /nfs/dbraw/zinc/59/82/43/570598243.db2.gz XWIYFWQGJURJDS-UHFFFAOYSA-N 0 0 387.910 3.796 50 30 GHEARN CCCCOC1(OCCCC)N=C(N)[C@]2(C#N)[C@H](c3ccc(F)cc3)[C@@]21C#N ZINC000169705264 570624560 /nfs/dbraw/zinc/62/45/60/570624560.db2.gz ICWPCKUZWCUMEA-IHPCNDPISA-N 0 0 384.455 3.601 50 30 GHEARN COc1cccc([C@H]2CCN2C(=O)Nc2nnc(CCc3ccccc3)[nH]2)c1 ZINC000048187777 570656203 /nfs/dbraw/zinc/65/62/03/570656203.db2.gz PEIZITKTWFUXMM-GOSISDBHSA-N 0 0 377.448 3.591 50 30 GHEARN CCOc1ccc(N2C(=O)/C(=C/c3ccccc3OCC#N)N(C)C2=S)cc1 ZINC000006875243 570664169 /nfs/dbraw/zinc/66/41/69/570664169.db2.gz RVBQANCCJXMSQE-JXAWBTAJSA-N 0 0 393.468 3.592 50 30 GHEARN CCN1c2cc(C(=O)Nc3cccc(C#N)c3)ccc2C(=O)N2CCCCC[C@@H]12 ZINC000169766084 570672453 /nfs/dbraw/zinc/67/24/53/570672453.db2.gz YUHWARUWISFPOX-NRFANRHFSA-N 0 0 388.471 3.993 50 30 GHEARN C=CCNc1nnc(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)s1 ZINC000005784250 570689920 /nfs/dbraw/zinc/68/99/20/570689920.db2.gz WOVHNTGNCHWXBN-HDPALTEOSA-N 0 0 378.567 3.702 50 30 GHEARN COc1ccc(Cc2c(C)nc(SCc3cccc(C#N)c3)n(C)c2=O)cc1 ZINC000004357359 570697429 /nfs/dbraw/zinc/69/74/29/570697429.db2.gz KYTWPDOTSGMVDP-UHFFFAOYSA-N 0 0 391.496 3.852 50 30 GHEARN CCOc1ccc2nc(NC(N)=NC(=S)Nc3cccc(C)c3)nc(C)c2c1 ZINC000013110609 570746885 /nfs/dbraw/zinc/74/68/85/570746885.db2.gz KBGZTKOSYAFQGC-UHFFFAOYSA-N 0 0 394.504 3.989 50 30 GHEARN CC(=O)OC/C=C1\[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000257357208 570785870 /nfs/dbraw/zinc/78/58/70/570785870.db2.gz MRIYXOBDEJYGIA-BZJYUVQBSA-N 0 0 388.479 3.703 50 30 GHEARN O=c1cc(C(F)(F)F)[nH]c(=O)n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000136997780 570795558 /nfs/dbraw/zinc/79/55/58/570795558.db2.gz HEZDLHKQDCVLJE-UHFFFAOYSA-N 0 0 392.177 3.582 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000005847687 570796787 /nfs/dbraw/zinc/79/67/87/570796787.db2.gz HWNLPFWHQYQDDJ-HNNXBMFYSA-N 0 0 383.448 3.752 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231694 570817058 /nfs/dbraw/zinc/81/70/58/570817058.db2.gz RUWDGELFGRJYES-GHNGSUTGSA-N 0 0 378.384 3.511 50 30 GHEARN COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccccc1C ZINC000004502468 570817282 /nfs/dbraw/zinc/81/72/82/570817282.db2.gz YSLIDUIAPHIHJC-ODLFYWEKSA-N 0 0 396.468 3.689 50 30 GHEARN Cc1ccccc1-n1cnnc1SCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000004501020 570820296 /nfs/dbraw/zinc/82/02/96/570820296.db2.gz QXMWLSMGXJLXIC-UHFFFAOYSA-N 0 0 395.463 3.754 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1 ZINC000101393461 570821675 /nfs/dbraw/zinc/82/16/75/570821675.db2.gz DDIQPLNPGIBUCH-MBOBHEEDSA-N 0 0 383.473 3.675 50 30 GHEARN C=C(C)COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878372 570821826 /nfs/dbraw/zinc/82/18/26/570821826.db2.gz QBDFATXJHXCPJA-RXVVDRJESA-N 0 0 392.455 3.820 50 30 biogenic GHEARN N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000007307029 570827838 /nfs/dbraw/zinc/82/78/38/570827838.db2.gz ADAUBYWXBZDHJW-HNNXBMFYSA-N 0 0 383.498 3.736 50 30 GHEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 ZINC000007307021 570827999 /nfs/dbraw/zinc/82/79/99/570827999.db2.gz VLBGZUPUNCTUIO-OAHLLOKOSA-N 0 0 383.498 3.736 50 30 GHEARN CCC(=O)C1=C(c2ccc(C)c(C)c2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518313 570834891 /nfs/dbraw/zinc/83/48/91/570834891.db2.gz MNVKFXKCMLSTAJ-UHFFFAOYSA-N 0 0 384.505 3.786 50 30 GHEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cccc(N2CCCC2=O)c1 ZINC000032908473 570909006 /nfs/dbraw/zinc/90/90/06/570909006.db2.gz CTUYRCUDIODRIK-UHFFFAOYSA-N 0 0 381.435 3.861 50 30 GHEARN S=C1N=NC(COc2c(Cl)cccc2Cl)N1N=Cc1ccccn1 ZINC000252453033 570958385 /nfs/dbraw/zinc/95/83/85/570958385.db2.gz XORCACFBZUVKJS-UHFFFAOYSA-N 0 0 380.260 3.730 50 30 GHEARN CCOC(=O)c1ccc2[nH]c(=NC=C3C(=O)Oc4ccccc4C3=O)sc2c1 ZINC000044827560 570978174 /nfs/dbraw/zinc/97/81/74/570978174.db2.gz HKGHVNCOEOFIFP-RAXLEYEMSA-N 0 0 394.408 3.571 50 30 GHEARN C=C(Br)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 ZINC000058369660 570984170 /nfs/dbraw/zinc/98/41/70/570984170.db2.gz FMSBOCAIWKYHJL-LBPRGKRZSA-N 0 0 381.295 3.576 50 30 GHEARN CC(C)Oc1c(I)cc(Br)cc1C=NO ZINC000252617912 571019936 /nfs/dbraw/zinc/01/99/36/571019936.db2.gz LBCHUJFQKJSFDJ-UHFFFAOYSA-N 0 0 384.011 3.649 50 30 GHEARN Cc1cc(-c2ccccc2)nc2oc3c(ncn(N=Cc4cccnc4)c3=O)c21 ZINC000252624114 571037289 /nfs/dbraw/zinc/03/72/89/571037289.db2.gz PGQXFHFGQOJPDA-UHFFFAOYSA-N 0 0 381.395 3.790 50 30 GHEARN C=CCc1ccc(OCCOCCOc2ccc(C(=O)OC)cc2)c(OC)c1 ZINC000004701907 571042443 /nfs/dbraw/zinc/04/24/43/571042443.db2.gz MUJUVGLXCDTWCC-UHFFFAOYSA-N 0 0 386.444 3.685 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000002495361 861213325 /nfs/dbraw/zinc/21/33/25/861213325.db2.gz GKWCEJTUQQPWSQ-KUHUBIRLSA-N 0 0 395.480 3.996 50 30 GHEARN Cc1c(C#N)c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc1C(=O)OC(C)C ZINC000002742752 861566088 /nfs/dbraw/zinc/56/60/88/861566088.db2.gz YIVPZRTUACMJGN-UHFFFAOYSA-N 0 0 387.417 3.583 50 30 GHEARN N#Cc1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)CCC2 ZINC000002777650 861607329 /nfs/dbraw/zinc/60/73/29/861607329.db2.gz TZYCMVIGLVVQKZ-UHFFFAOYSA-N 0 0 380.395 3.840 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC(F)(F)F)CC(=O)N2 ZINC000820497015 862010695 /nfs/dbraw/zinc/01/06/95/862010695.db2.gz AFJOCFMWBAUPOK-JTQLQIEISA-N 0 0 397.378 3.833 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O ZINC000057426283 862088965 /nfs/dbraw/zinc/08/89/65/862088965.db2.gz REFMQWWEABVOEA-UHFFFAOYSA-N 0 0 398.513 3.716 50 30 GHEARN CC(=NNC(=S)NCCc1ccccc1)c1cccc(Br)c1 ZINC000254380841 851749788 /nfs/dbraw/zinc/74/97/88/851749788.db2.gz NQDUBUISBNYWPJ-UHFFFAOYSA-N 0 0 376.323 3.880 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12 ZINC000003359852 862363784 /nfs/dbraw/zinc/36/37/84/862363784.db2.gz LMOKDVRTLIQCRV-UHFFFAOYSA-N 0 0 378.244 3.639 50 30 GHEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c1 ZINC000003393137 862383814 /nfs/dbraw/zinc/38/38/14/862383814.db2.gz HPLYKNCHKACYMH-UHFFFAOYSA-N 0 0 395.415 3.750 50 30 GHEARN C#CCOC1CCC(COC(=O)c2cccc(Cn3nc(C)cc3C)c2)CC1 ZINC000253433143 855149743 /nfs/dbraw/zinc/14/97/43/855149743.db2.gz SQBFIYQWZFIJJI-UHFFFAOYSA-N 0 0 380.488 3.914 50 30 GHEARN O=C(OCC(F)(F)C(F)F)c1ccc(C(=O)OCC(F)(F)C(F)F)cc1 ZINC000002317904 855195662 /nfs/dbraw/zinc/19/56/62/855195662.db2.gz IVSXWOAUBZZDJA-UHFFFAOYSA-N 0 0 394.214 3.801 50 30 GHEARN CCOCCCn1c(S[C@@H](C)C#N)nc2ccc(Br)cc2c1=O ZINC000007441321 856637570 /nfs/dbraw/zinc/63/75/70/856637570.db2.gz BLXMEDUXXNNCKT-NSHDSACASA-N 0 0 396.310 3.590 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccccc1N1CCCC1 ZINC000040087862 856654278 /nfs/dbraw/zinc/65/42/78/856654278.db2.gz WVAQLOFAEWGPMZ-UHFFFAOYSA-N 0 0 393.535 3.605 50 30 GHEARN C=CCN1c2ccc(NC(=O)COc3ccccc3C)cc2OCC(C)(C)C1=O ZINC000008958807 856674549 /nfs/dbraw/zinc/67/45/49/856674549.db2.gz TZEZQFPIRUBOLX-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN N#Cc1cccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 ZINC000009055413 856735690 /nfs/dbraw/zinc/73/56/90/856735690.db2.gz FRNFCOCTZANIIK-UHFFFAOYSA-N 0 0 382.375 3.716 50 30 GHEARN CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCCO2 ZINC000009096215 856779538 /nfs/dbraw/zinc/77/95/38/856779538.db2.gz ATMKOUMWXWQDIX-UHFFFAOYSA-N 0 0 378.457 3.900 50 30 GHEARN Cc1cccc2oc(CCNC(=O)[C@@H](Oc3ccccc3C#N)C(C)C)nc21 ZINC000225426442 858275307 /nfs/dbraw/zinc/27/53/07/858275307.db2.gz NAIOQSWRJIQUMR-NRFANRHFSA-N 0 0 377.444 3.770 50 30 GHEARN C=CCN1C(=O)N(c2cc(C(=O)NCC)ccc2C)C(=O)[C@@H]1Cc1ccccc1 ZINC000328595332 860184345 /nfs/dbraw/zinc/18/43/45/860184345.db2.gz RLAJKSXSRGOERY-FQEVSTJZSA-N 0 0 391.471 3.885 50 30 GHEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N/[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096564688 860984334 /nfs/dbraw/zinc/98/43/34/860984334.db2.gz GLSBXRNICAUPGK-OUHVXONUSA-N 0 0 393.443 3.604 50 30 GHEARN CO[C@H](C(=O)N(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)[C@H]1CCOC1 ZINC000598815825 865033682 /nfs/dbraw/zinc/03/36/82/865033682.db2.gz WLRBPGNZRNLVRI-PXNSSMCTSA-N 0 0 384.863 3.796 50 30 GHEARN C(=NN=c1cc(N2CCCC2)[nH]c(N2CCCC2)n1)c1c[nH]c2ccccc12 ZINC000252642738 867061662 /nfs/dbraw/zinc/06/16/62/867061662.db2.gz ZPCDZWMTZWCVBI-UHFFFAOYSA-N 0 0 375.480 3.604 50 30 GHEARN CN(C(=O)Nc1ccc([C@@H](C#N)c2ccccc2)c(Cl)c1)[C@H]1C[C@@H](C(N)=O)C1 ZINC000599734034 871708052 /nfs/dbraw/zinc/70/80/52/871708052.db2.gz WEHBFWAFXAUNNA-LESCRADOSA-N 0 0 396.878 3.723 50 30 GHEARN N#Cc1ccc(C(=O)N2CCO[C@@H](COc3ccccn3)[C@@H]2c2ccccc2)cc1 ZINC000575316401 873701447 /nfs/dbraw/zinc/70/14/47/873701447.db2.gz SBNHTXRHHROBSA-GMAHTHKFSA-N 0 0 399.450 3.615 50 30 GHEARN C[C@H](Sc1nnc(-c2cccnc2)n1C1CC1)C(=O)Nc1sccc1C#N ZINC000007876685 879370707 /nfs/dbraw/zinc/37/07/07/879370707.db2.gz VJKIOGWAVJXPIL-NSHDSACASA-N 0 0 396.501 3.727 50 30 GHEARN Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc(C#N)c(Cl)c2)c1C ZINC000012801802 899018825 /nfs/dbraw/zinc/01/88/25/899018825.db2.gz VQMOYDDWBKHRPH-UHFFFAOYSA-N 0 0 398.879 3.535 50 30 GHEARN O=[N+]([O-])c1ccc(C=NN=Cc2cn(-c3ccccc3)nc2-c2cccnc2)o1 ZINC000885857472 900619211 /nfs/dbraw/zinc/61/92/11/900619211.db2.gz QLALOXZHSKLISX-UHFFFAOYSA-N 0 0 386.371 3.889 50 30 GHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@H](C)OC[C@@H]1CCCO1 ZINC000058158932 900907091 /nfs/dbraw/zinc/90/70/91/900907091.db2.gz HDLKEKJJSXOICR-YJBOKZPZSA-N 0 0 381.432 3.577 50 30 GHEARN Cc1c([C@@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccccc1OCCO ZINC000067472772 901056476 /nfs/dbraw/zinc/05/64/76/901056476.db2.gz GZGYWJYPVXOJTD-OAHLLOKOSA-N 0 0 381.476 3.555 50 30 GHEARN N#CC(=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000005571963 902739892 /nfs/dbraw/zinc/73/98/92/902739892.db2.gz KZIGGHDFOZBVHI-DXXYHEOZSA-N 0 0 379.416 3.706 50 30 GHEARN O=C(C=CNc1ccccc1C(=O)OCC(=O)c1ccccc1)C(F)(F)F ZINC000104591150 904623234 /nfs/dbraw/zinc/62/32/34/904623234.db2.gz RLCJUCGRSRHMSA-KHPPLWFESA-N 0 0 377.318 3.783 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)Nc2ccc(C)cc2)cc1OC ZINC000097654821 915773269 /nfs/dbraw/zinc/77/32/69/915773269.db2.gz BEHCXEAHNNIFAI-WQLSENKSSA-N 0 0 381.428 3.764 50 30 GHEARN O=S(=O)(NN=C1CCSc2ccccc21)c1ccc(Br)cc1 ZINC000006049387 916314505 /nfs/dbraw/zinc/31/45/05/916314505.db2.gz BYSFFPDQLVONAC-UHFFFAOYSA-N 0 0 397.319 3.628 50 30 GHEARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1cccs1 ZINC000254737969 916937047 /nfs/dbraw/zinc/93/70/47/916937047.db2.gz BBGGBNMNZNUSAZ-UHFFFAOYSA-N 0 0 396.494 3.523 50 30 GHEARN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1C ZINC000007842269 920316857 /nfs/dbraw/zinc/31/68/57/920316857.db2.gz UTNTYAOOFGGKAG-UHFFFAOYSA-N 0 0 399.516 3.807 50 30 GHEARN N#CCCn1cc(/C=C\C(=O)Oc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000034896360 932975657 /nfs/dbraw/zinc/97/56/57/932975657.db2.gz JRMRZVSHOHTMCD-KHPPLWFESA-N 0 0 388.383 3.991 50 30 GHEARN CN(C)/C=C(/C(=O)c1cc(F)c(F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000100254870 231005682 /nfs/dbraw/zinc/00/56/82/231005682.db2.gz YJEWEJKSWKQUCT-YBEGLDIGSA-N 0 0 385.819 3.678 50 30 GHEARN C=CCn1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000004845741 206227950 /nfs/dbraw/zinc/22/79/50/206227950.db2.gz IMGUAYOUPCINDP-HNEYUBDGSA-N 0 0 384.457 3.815 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=S)N(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000004865611 206228954 /nfs/dbraw/zinc/22/89/54/206228954.db2.gz PLLIAGSUGJMERQ-SFHVURJKSA-N 0 0 386.517 3.765 50 30 GHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000002442923 206249487 /nfs/dbraw/zinc/24/94/87/206249487.db2.gz GJWXYDHPTBTVEP-UHFFFAOYSA-N 0 0 398.463 3.913 50 30 GHEARN O=C(CCCn1c(=O)oc2ccccc21)Nc1cccc(C#Cc2ccccn2)c1 ZINC000023881596 206253580 /nfs/dbraw/zinc/25/35/80/206253580.db2.gz GOQVHGBQZTTWQH-UHFFFAOYSA-N 0 0 397.434 3.808 50 30 GHEARN C=CCc1cc(C(=O)N[C@H](C)c2cc(OC)ccc2OC)cc(OC)c1OC ZINC000026863656 206253955 /nfs/dbraw/zinc/25/39/55/206253955.db2.gz JDIXETAXUYSYIB-CQSZACIVSA-N 0 0 385.460 3.941 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N(C)C)c(OC)c1)C2=O ZINC000004478784 206292686 /nfs/dbraw/zinc/29/26/86/206292686.db2.gz LOACHHYDRHTVJM-ODLFYWEKSA-N 0 0 383.400 3.771 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000000626239 206309177 /nfs/dbraw/zinc/30/91/77/206309177.db2.gz AGYGSGDDSUUXGN-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000000808942 206323229 /nfs/dbraw/zinc/32/32/29/206323229.db2.gz QCIVFYGVADKHGX-HNNXBMFYSA-N 0 0 395.377 3.948 50 30 GHEARN COc1ccc(/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001302763 206371724 /nfs/dbraw/zinc/37/17/24/206371724.db2.gz IJQYFYFTVIQJCQ-HNNXBMFYSA-N 0 0 389.864 3.597 50 30 GHEARN COc1cccc2cc(C(N)=O)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000001507263 206384470 /nfs/dbraw/zinc/38/44/70/206384470.db2.gz UCFFVKFNMKADOR-NMWGTECJSA-N 0 0 379.441 3.585 50 30 GHEARN COc1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000001189955 206365133 /nfs/dbraw/zinc/36/51/33/206365133.db2.gz RLJBVFPNYIGGEH-HYARGMPZSA-N 0 0 389.883 3.522 50 30 GHEARN CCOc1c(OC(C)=O)ccc(/C=C2\N=C(SCC)SC2=O)c1[N+](=O)[O-] ZINC000003000632 206452463 /nfs/dbraw/zinc/45/24/63/206452463.db2.gz TXBQYUBGQCWFSY-FLIBITNWSA-N 0 0 396.446 3.642 50 30 GHEARN N#Cc1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 ZINC000003257260 206464585 /nfs/dbraw/zinc/46/45/85/206464585.db2.gz QIJVNGQLQHYXBF-LJQANCHMSA-N 0 0 390.464 3.704 50 30 GHEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(F)F ZINC000004598018 206533171 /nfs/dbraw/zinc/53/31/71/206533171.db2.gz RYCXWUMAGURUJX-INIZCTEOSA-N 0 0 390.390 3.546 50 30 GHEARN CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000004588085 206533603 /nfs/dbraw/zinc/53/36/03/206533603.db2.gz UPACXSBRYIBGJM-LSFURLLWSA-N 0 0 392.221 3.544 50 30 GHEARN CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2c(nnc2C2CCCCC2)S1 ZINC000008601765 206757745 /nfs/dbraw/zinc/75/77/45/206757745.db2.gz SBOITUPXFJQFAT-UHFFFAOYSA-N 0 0 382.489 3.874 50 30 GHEARN Cc1nc2scc(-c3cccs3)c2c(NCCCc2[nH]nc(N)c2C#N)n1 ZINC000012550714 206910976 /nfs/dbraw/zinc/91/09/76/206910976.db2.gz KPQCFAQYVDNKLF-UHFFFAOYSA-N 0 0 395.517 3.950 50 30 GHEARN COc1ccc(CCNc2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)cc1OC ZINC000016742189 207077920 /nfs/dbraw/zinc/07/79/20/207077920.db2.gz PFOSDBGBJLPPRG-UHFFFAOYSA-N 0 0 394.387 3.793 50 30 GHEARN C=CCSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018222391 207096563 /nfs/dbraw/zinc/09/65/63/207096563.db2.gz PUKYWRFIPBGZKA-QGZVFWFLSA-N 0 0 382.489 3.920 50 30 GHEARN CCC(=O)OCCNc1nc(SC)nc(-c2ccc(Cl)cc2)c1C#N ZINC000019794143 207163217 /nfs/dbraw/zinc/16/32/17/207163217.db2.gz YGVSDJJHEUPZBL-UHFFFAOYSA-N 0 0 376.869 3.756 50 30 GHEARN COc1cc(-c2c3c(C)nn(-c4ccc(F)cc4)c3nc(N)c2C#N)ccc1O ZINC000020517582 207201000 /nfs/dbraw/zinc/20/10/00/207201000.db2.gz NPDYBEJUGJIPPR-UHFFFAOYSA-N 0 0 389.390 3.703 50 30 GHEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc1 ZINC000023994892 207285596 /nfs/dbraw/zinc/28/55/96/207285596.db2.gz WKWOQODAKJQGOW-UHFFFAOYSA-N 0 0 390.365 3.707 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000027748719 207329906 /nfs/dbraw/zinc/32/99/06/207329906.db2.gz LFUPSHOGACWRND-KRWDZBQOSA-N 0 0 380.473 3.760 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000027794086 207331384 /nfs/dbraw/zinc/33/13/84/207331384.db2.gz HDUKAYIXZGZSGU-KRWDZBQOSA-N 0 0 380.473 3.760 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccnc1 ZINC000032579404 207396758 /nfs/dbraw/zinc/39/67/58/207396758.db2.gz QXEGYTUOOJFRNO-UHFFFAOYSA-N 0 0 392.488 3.599 50 30 GHEARN CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1OC ZINC000096447771 208316419 /nfs/dbraw/zinc/31/64/19/208316419.db2.gz JTTXCRZQGNQFOS-WQTVUKCASA-N 0 0 394.427 3.549 50 30 GHEARN C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000101219177 208390125 /nfs/dbraw/zinc/39/01/25/208390125.db2.gz FHBKSFJVKQCKMQ-NHKNDPDJSA-N 0 0 386.498 3.542 50 30 GHEARN COc1cc(/C=C2\S/C(=N\c3ccccc3F)NC2=O)cc(OC)c1OC ZINC000005006555 208662884 /nfs/dbraw/zinc/66/28/84/208662884.db2.gz CTYCUXFGXYWVCG-YBEGLDIGSA-N 0 0 388.420 3.743 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)CC[C@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000014888419 518262357 /nfs/dbraw/zinc/26/23/57/518262357.db2.gz ZLBVZWKAMSLEMV-QFIPXVFZSA-N 0 0 398.890 3.567 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100910182 518341248 /nfs/dbraw/zinc/34/12/48/518341248.db2.gz RIMYHNBIDNKELN-XDOYNYLZSA-N 0 0 394.839 3.837 50 30 GHEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NC4CC4)c3)c(=O)c2c1 ZINC000020745129 518617056 /nfs/dbraw/zinc/61/70/56/518617056.db2.gz YTAISZCTDACFSC-UHFFFAOYSA-N 0 0 389.455 3.541 50 30 GHEARN C=CCN(CC=C)C(=O)c1ccc(-n2nc(C(=O)OCC)cc2C2CC2)cc1 ZINC000022633585 518767179 /nfs/dbraw/zinc/76/71/79/518767179.db2.gz QWOHHAPIYRVTFG-UHFFFAOYSA-N 0 0 379.460 3.741 50 30 GHEARN C=CCN(CC=C)C(=O)c1sc2ncnc(NCCc3ccccn3)c2c1C ZINC000011790810 518768571 /nfs/dbraw/zinc/76/85/71/518768571.db2.gz QEGQZIQLFDNLIH-UHFFFAOYSA-N 0 0 393.516 3.864 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)CN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000022357395 518780237 /nfs/dbraw/zinc/78/02/37/518780237.db2.gz CWQLWILSVJPUMF-UHFFFAOYSA-N 0 0 381.929 3.848 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C[C@@H](O)COc1ccc(CC#N)cc1 ZINC000025230110 518780260 /nfs/dbraw/zinc/78/02/60/518780260.db2.gz XQRDOGFRHZVEHW-MRXNPFEDSA-N 0 0 376.909 3.895 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1 ZINC000006730421 518819732 /nfs/dbraw/zinc/81/97/32/518819732.db2.gz CXSRKWWMMZGPCD-UHFFFAOYSA-N 0 0 396.512 3.757 50 30 GHEARN C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 ZINC000020739491 518849092 /nfs/dbraw/zinc/84/90/92/518849092.db2.gz ZMZOTLDNSQOVLF-JOCHJYFZSA-N 0 0 388.402 3.822 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@H](c2cccc(C)c2)N(C(=O)Cc2ccccc2)C1 ZINC000034754998 518929495 /nfs/dbraw/zinc/92/94/95/518929495.db2.gz UZYAXOVHUSIHBY-FCHUYYIVSA-N 0 0 376.500 3.820 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000096450161 519016250 /nfs/dbraw/zinc/01/62/50/519016250.db2.gz ZZTZREOFIYHOCK-CKDIWJPDSA-N 0 0 376.412 3.707 50 30 GHEARN C=CCc1cc(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)cc(OC)c1OC ZINC000026863662 519128022 /nfs/dbraw/zinc/12/80/22/519128022.db2.gz JDIXETAXUYSYIB-AWEZNQCLSA-N 0 0 385.460 3.941 50 30 GHEARN C=CCn1c(CC)nnc1SCC(=O)Nc1ccccc1Br ZINC000009328427 519176612 /nfs/dbraw/zinc/17/66/12/519176612.db2.gz MZLJSDJWHRTVFU-UHFFFAOYSA-N 0 0 381.299 3.520 50 30 GHEARN CC(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O ZINC000005150561 519747548 /nfs/dbraw/zinc/74/75/48/519747548.db2.gz SNLOUGUBCKENTD-NVMNQCDNSA-N 0 0 383.356 3.541 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)C1=O ZINC000101662091 520068809 /nfs/dbraw/zinc/06/88/09/520068809.db2.gz XOORRGVNYNAAGD-VFNWGFHPSA-N 0 0 391.487 3.674 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2cc(CC)c(C)s2)C1=O ZINC000098050540 520069642 /nfs/dbraw/zinc/06/96/42/520069642.db2.gz AZGJDZVRWXRZDW-IBGZPJMESA-N 0 0 379.526 3.935 50 30 GHEARN CCOc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1O[C@@H](C)C(=O)N(C)C ZINC000096766327 520637600 /nfs/dbraw/zinc/63/76/00/520637600.db2.gz ZDZXNCMOXSCRAK-LJEUOOAZSA-N 0 0 392.455 3.709 50 30 GHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019774542 520821880 /nfs/dbraw/zinc/82/18/80/520821880.db2.gz UOWFKCGIBGZCEK-NRFANRHFSA-N 0 0 398.503 3.654 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(OC)cc3OC)cc2F)CC1 ZINC000012609590 521697080 /nfs/dbraw/zinc/69/70/80/521697080.db2.gz NORJAHCBDFXTSH-JXMROGBWSA-N 0 0 398.478 3.881 50 30 GHEARN COC(=O)c1ccc2c(c1)CCN2Cc1cn(CCC#N)nc1-c1ccccc1 ZINC000097164436 522181967 /nfs/dbraw/zinc/18/19/67/522181967.db2.gz VTNFRPXVOJTNCB-UHFFFAOYSA-N 0 0 386.455 3.813 50 30 GHEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020719391 524187133 /nfs/dbraw/zinc/18/71/33/524187133.db2.gz XEIDPQDNCQZQQV-KPZWWZAWSA-N 0 0 378.388 3.651 50 30 GHEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccncc2)c1 ZINC000035481004 524530314 /nfs/dbraw/zinc/53/03/14/524530314.db2.gz ZKVAHLAPRFSXAO-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN COc1ccc(OC)c([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019315061 524910869 /nfs/dbraw/zinc/91/08/69/524910869.db2.gz IPXFSTIRPKTLHE-FQEVSTJZSA-N 0 0 385.460 3.623 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102877196 525214025 /nfs/dbraw/zinc/21/40/25/525214025.db2.gz UGVNWAYELMODSX-GROYHEBESA-N 0 0 392.436 3.778 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000019535717 525218783 /nfs/dbraw/zinc/21/87/83/525218783.db2.gz KKHHYYIYNKEVRY-HXUWFJFHSA-N 0 0 385.460 3.623 50 30 GHEARN COc1cccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c1OC(F)F ZINC000005335869 525762129 /nfs/dbraw/zinc/76/21/29/525762129.db2.gz YCYUZQYSFIIDEI-FNORWQNLSA-N 0 0 375.327 3.524 50 30 GHEARN Cc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(CC(C)C)cc2)cc1 ZINC000032575598 525791130 /nfs/dbraw/zinc/79/11/30/525791130.db2.gz ZBIMTDGGZGKQOY-UCQKPKSFSA-N 0 0 396.516 3.896 50 30 GHEARN C[C@@H](OC(=O)/C=C/c1ccc2ccccc2n1)C(=O)NC1(C#N)CCCCC1 ZINC000006558633 525884328 /nfs/dbraw/zinc/88/43/28/525884328.db2.gz UOWFXERDCUWWES-LPQFERQCSA-N 0 0 377.444 3.522 50 30 GHEARN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004803806 525926134 /nfs/dbraw/zinc/92/61/34/525926134.db2.gz YQQIPQMOQCTYDP-SECBINFHSA-N 0 0 398.202 3.533 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1 ZINC000005446089 526025539 /nfs/dbraw/zinc/02/55/39/526025539.db2.gz CPXPZUBMBCXFDN-QUCCMNQESA-N 0 0 395.430 3.891 50 30 GHEARN Cc1ccc(C(=O)OCC#CCS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000002905780 526236381 /nfs/dbraw/zinc/23/63/81/526236381.db2.gz SPRHQXBCQBSYBN-UHFFFAOYSA-N 0 0 378.449 3.782 50 30 GHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C\C(=O)c1ccc2ccccc2c1 ZINC000096843537 526302896 /nfs/dbraw/zinc/30/28/96/526302896.db2.gz RNTVBQGKXNGEOB-GDCKJWNLSA-N 0 0 394.496 3.909 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(F)cc1 ZINC000004943487 526381145 /nfs/dbraw/zinc/38/11/45/526381145.db2.gz XITWXPBGWGQVJX-UHFFFAOYSA-N 0 0 397.406 3.721 50 30 GHEARN N#C[C@@H](C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccn1 ZINC000032682219 526493752 /nfs/dbraw/zinc/49/37/52/526493752.db2.gz ZZQKPWHANLYCJD-GOSISDBHSA-N 0 0 395.415 3.512 50 30 GHEARN O=C1/C(=N\c2ccccc2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 ZINC000012375817 526950036 /nfs/dbraw/zinc/95/00/36/526950036.db2.gz CXRREZDMSVJLFB-LCUIJRPUSA-N 0 0 396.494 3.934 50 30 GHEARN O=C1CS/C(=N\c2cnn(Cc3ccc(F)cc3)c2)N1CCc1ccccc1 ZINC000017080609 527015607 /nfs/dbraw/zinc/01/56/07/527015607.db2.gz VTWMCNLGYIMQID-FLFQWRMESA-N 0 0 394.475 3.876 50 30 GHEARN C=CCn1c2nc(-c3cnn(CC)c3)cc(C(F)(F)F)c2c(=O)[nH]c1=S ZINC000020604804 527363798 /nfs/dbraw/zinc/36/37/98/527363798.db2.gz DZUHJEJZYAPZPY-UHFFFAOYSA-N 0 0 381.383 3.542 50 30 GHEARN O=C(/C=C/N1CCN(Cc2ccc(F)cc2)CC1)c1ccc(OC(F)F)cc1 ZINC000020028570 527597160 /nfs/dbraw/zinc/59/71/60/527597160.db2.gz IUCYETKDKSQERH-MDZDMXLPSA-N 0 0 390.405 3.941 50 30 GHEARN O=C(C=Cc1ccco1)C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000004556235 527639341 /nfs/dbraw/zinc/63/93/41/527639341.db2.gz ZYOCCJGLHDKPBW-YSESTWPTSA-N 0 0 391.398 3.826 50 30 GHEARN C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000002548962 560187733 /nfs/dbraw/zinc/18/77/33/560187733.db2.gz JUVIOZPCNVVQFO-NDXORKPFSA-N 0 0 394.423 3.703 50 30 in-vitro GHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nncs2)c1C#N ZINC000012809781 570221850 /nfs/dbraw/zinc/22/18/50/570221850.db2.gz WCHBCJBHXQKLON-UHFFFAOYSA-N 0 0 383.502 3.607 50 30 GHEARN N#Cc1ccc(OCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000006083375 570239125 /nfs/dbraw/zinc/23/91/25/570239125.db2.gz LYQWPYTUPNRFRY-QGZVFWFLSA-N 0 0 393.468 3.759 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1-c1cnccn1 ZINC000002445589 570253562 /nfs/dbraw/zinc/25/35/62/570253562.db2.gz CZETUEVCRAKSAD-UHFFFAOYSA-N 0 0 394.504 3.523 50 30 GHEARN CCc1cccc(C)c1N1C(=O)C[C@H](SC(=NC#N)Nc2ccccc2)C1=O ZINC000113482113 570268769 /nfs/dbraw/zinc/26/87/69/570268769.db2.gz WISWCWORESMYMO-KRWDZBQOSA-N 0 0 392.484 3.872 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl ZINC000002055238 570272824 /nfs/dbraw/zinc/27/28/24/570272824.db2.gz GVGGSZVESBMZFQ-LJQANCHMSA-N 0 0 389.879 3.888 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl ZINC000002055237 570272943 /nfs/dbraw/zinc/27/29/43/570272943.db2.gz GVGGSZVESBMZFQ-IBGZPJMESA-N 0 0 389.879 3.888 50 30 GHEARN C=CCN(CC=C)C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 ZINC000019146320 570282125 /nfs/dbraw/zinc/28/21/25/570282125.db2.gz MAWORSPYSVMIEL-UHFFFAOYSA-N 0 0 379.382 3.812 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccccc1 ZINC000003291494 570299264 /nfs/dbraw/zinc/29/92/64/570299264.db2.gz BHJRETBFXOJIKV-UHFFFAOYSA-N 0 0 393.516 3.928 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000002796189 570302091 /nfs/dbraw/zinc/30/20/91/570302091.db2.gz YDAYGAKMLOCSQO-HXUWFJFHSA-N 0 0 399.487 3.958 50 30 GHEARN Nc1nonc1C(=NOCc1ccc(Cl)cc1Cl)NCc1ccccc1 ZINC000005376119 570303258 /nfs/dbraw/zinc/30/32/58/570303258.db2.gz FQGDWAZXZGAQSP-UHFFFAOYSA-N 0 0 392.246 3.627 50 30 GHEARN CCCCCCCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000003011443 570326126 /nfs/dbraw/zinc/32/61/26/570326126.db2.gz IRURTTSXIZGIHY-UHFFFAOYSA-N 0 0 397.523 3.786 50 30 GHEARN N#CCOc1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1 ZINC000023150288 570346994 /nfs/dbraw/zinc/34/69/94/570346994.db2.gz KQLDEDLUTLMJMN-UHFFFAOYSA-N 0 0 396.406 3.540 50 30 GHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)s1 ZINC000006295168 570364918 /nfs/dbraw/zinc/36/49/18/570364918.db2.gz PJBNHBGFTATDNH-INIZCTEOSA-N 0 0 395.440 3.526 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000004312327 570367108 /nfs/dbraw/zinc/36/71/08/570367108.db2.gz WBUKVYJZBVYBOL-GOSISDBHSA-N 0 0 378.359 3.592 50 30 GHEARN COc1cc(C(N)=NOCc2coc(-c3cccs3)n2)ccc1OC(F)F ZINC000039969547 570409481 /nfs/dbraw/zinc/40/94/81/570409481.db2.gz ZYNXMXIEYIASGG-UHFFFAOYSA-N 0 0 395.387 3.850 50 30 GHEARN CN(Cc1c(F)cccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000013010486 570416596 /nfs/dbraw/zinc/41/65/96/570416596.db2.gz SCBISRNVPUGVAC-UHFFFAOYSA-N 0 0 386.858 3.621 50 30 GHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864558 570459674 /nfs/dbraw/zinc/45/96/74/570459674.db2.gz AZXHSQACRUSXBK-AWEZNQCLSA-N 0 0 385.464 3.832 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931272 570461956 /nfs/dbraw/zinc/46/19/56/570461956.db2.gz DTPVECSAUYDXJB-MRXNPFEDSA-N 0 0 396.516 3.512 50 30 GHEARN CCN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000006240619 570473485 /nfs/dbraw/zinc/47/34/85/570473485.db2.gz FTCFZEHIRWFPEI-GOSISDBHSA-N 0 0 397.500 3.748 50 30 GHEARN O=C1Nc2ccccc2/C1=N/c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000006258052 570474411 /nfs/dbraw/zinc/47/44/11/570474411.db2.gz HCIODBVZYCLVMR-UHFFFAOYSA-N 0 0 395.415 3.699 50 30 GHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@H]1c1ccc(Cl)cc1 ZINC000006565594 570483508 /nfs/dbraw/zinc/48/35/08/570483508.db2.gz SSJWWTLHCNNLOG-INIZCTEOSA-N 0 0 392.238 3.564 50 30 GHEARN CCOc1ccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)o2)cc1 ZINC000005169814 570491094 /nfs/dbraw/zinc/49/10/94/570491094.db2.gz MEKDCOMYCGXLLS-UHFFFAOYSA-N 0 0 380.429 3.738 50 30 aggregator GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1 ZINC000006820294 570495923 /nfs/dbraw/zinc/49/59/23/570495923.db2.gz PZTLRDVVLAAMAS-BBRMVZONSA-N 0 0 383.394 3.978 50 30 GHEARN CN(CCCc1[nH]nc(N)c1C#N)c1nc(-c2cccs2)nc2ccccc21 ZINC000006607964 570499618 /nfs/dbraw/zinc/49/96/18/570499618.db2.gz AFUKQGJPMCEGTJ-UHFFFAOYSA-N 0 0 389.488 3.604 50 30 GHEARN C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O ZINC000002637930 570501197 /nfs/dbraw/zinc/50/11/97/570501197.db2.gz YUCCAHCKZCZPQY-HXPJWWMGSA-N 0 0 392.955 3.743 50 30 GHEARN Cc1cccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1[N+](=O)[O-] ZINC000032911069 570515591 /nfs/dbraw/zinc/51/55/91/570515591.db2.gz ATDGNXJAEJAUMA-UNOMPAQXSA-N 0 0 394.427 3.941 50 30 GHEARN Cc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000006661956 570525525 /nfs/dbraw/zinc/52/55/25/570525525.db2.gz ZTQFEBUPISPDCZ-YJYMSZOUSA-N 0 0 391.387 3.503 50 30 GHEARN CCCCCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000008435283 570531527 /nfs/dbraw/zinc/53/15/27/570531527.db2.gz BAMVHOIAWTUAMY-UHFFFAOYSA-N 0 0 380.558 3.922 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)s1 ZINC000005800693 570535439 /nfs/dbraw/zinc/53/54/39/570535439.db2.gz JQABHQTYEDVZIT-QGZVFWFLSA-N 0 0 391.452 3.938 50 30 GHEARN N#Cc1ccccc1NC(=O)c1cc2cccnc2n(Cc2ccccc2)c1=O ZINC000005304431 570550613 /nfs/dbraw/zinc/55/06/13/570550613.db2.gz NDJHBPXPZNQBKK-UHFFFAOYSA-N 0 0 380.407 3.569 50 30 GHEARN c1nc2c(ncnc2N=NCc2ccnc3ccccc23)n1Cc1ccccc1 ZINC000005387789 570578382 /nfs/dbraw/zinc/57/83/82/570578382.db2.gz PCECLZDNPHQUTP-KKMKTNMSSA-N 0 0 379.427 3.869 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2ccc(C)cc2C)c1C ZINC000005414286 570588057 /nfs/dbraw/zinc/58/80/57/570588057.db2.gz YVKAMRGRWKUQJT-UHFFFAOYSA-N 0 0 381.505 3.858 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000006813519 570616963 /nfs/dbraw/zinc/61/69/63/570616963.db2.gz IBQLGDRAJAHHDK-PBHICJAKSA-N 0 0 387.432 3.645 50 30 GHEARN CNC(=S)N/N=C/c1cn(CCOc2cc(C)cc(C)c2)c2ccccc12 ZINC000004598885 570631614 /nfs/dbraw/zinc/63/16/14/570631614.db2.gz ODJCJCBIFLJXRL-YDZHTSKRSA-N 0 0 380.517 3.765 50 30 GHEARN O=c1oc2ccccc2cc1-c1csc(N=NCc2cccc([N+](=O)[O-])c2)n1 ZINC000012360300 570645580 /nfs/dbraw/zinc/64/55/80/570645580.db2.gz QTDIHIWIWBLSDI-KEBDBYFISA-N 0 0 392.396 3.693 50 30 GHEARN COc1ccc(/C=C2\Oc3c(c(C)cc4c3CN(C3CC3)CO4)C2=O)cc1OC ZINC000012442511 570677596 /nfs/dbraw/zinc/67/75/96/570677596.db2.gz AHXNPDDJOKGLEW-JMIUGGIZSA-N 0 0 393.439 3.943 50 30 GHEARN COc1ccccc1[C@@H]1c2c(N)nc(SC)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000012536992 570678750 /nfs/dbraw/zinc/67/87/50/570678750.db2.gz PGCXLLORCDNQHL-HNNXBMFYSA-N 0 0 396.516 3.990 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000005800551 570693604 /nfs/dbraw/zinc/69/36/04/570693604.db2.gz DTUAIIPCDIPXOQ-IBGZPJMESA-N 0 0 390.395 3.775 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)c1c(F)cccc1Cl ZINC000006898533 570694976 /nfs/dbraw/zinc/69/49/76/570694976.db2.gz PBTHFDANXRTRJP-UHFFFAOYSA-N 0 0 390.798 3.591 50 30 GHEARN C=CCNc1nc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cs1 ZINC000006904954 570697421 /nfs/dbraw/zinc/69/74/21/570697421.db2.gz ZSIWBSRKLBDTFC-UHFFFAOYSA-N 0 0 385.367 3.555 50 30 GHEARN COC(=O)CCn1nc(C)c(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C ZINC000058310165 570726527 /nfs/dbraw/zinc/72/65/27/570726527.db2.gz LYOAQYLHTIUKNM-FNORWQNLSA-N 0 0 391.811 3.521 50 30 GHEARN COc1cccc(-c2cc3n(n2)CCCN(C(=O)Nc2cccc(C#N)c2)C3)c1 ZINC000065270305 570773324 /nfs/dbraw/zinc/77/33/24/570773324.db2.gz HEMCPHXDYUICDV-UHFFFAOYSA-N 0 0 387.443 3.868 50 30 GHEARN C=CCc1cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O ZINC000101653011 570828539 /nfs/dbraw/zinc/82/85/39/570828539.db2.gz WQIBXPGUCPPAQR-SXGWCWSVSA-N 0 0 384.819 3.880 50 30 GHEARN Cc1nn(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)c(C#N)c1C ZINC000007384909 570835547 /nfs/dbraw/zinc/83/55/47/570835547.db2.gz SNDXSHKDRLRQFT-UHFFFAOYSA-N 0 0 381.439 3.633 50 30 GHEARN CCCN1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)c2cc(F)ccc21 ZINC000170616714 570874314 /nfs/dbraw/zinc/87/43/14/570874314.db2.gz MQCCJTDKKGNJNV-UHFFFAOYSA-N 0 0 377.423 3.984 50 30 GHEARN O=C(Nc1cccc(C#Cc2cccs2)c1)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000032905244 570903555 /nfs/dbraw/zinc/90/35/55/570903555.db2.gz BDZXGZYQBXBJCP-QGZVFWFLSA-N 0 0 390.464 3.728 50 30 GHEARN N#Cc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000051315357 570907097 /nfs/dbraw/zinc/90/70/97/570907097.db2.gz VRIDLLMEUOMXPM-UHFFFAOYSA-N 0 0 389.289 3.864 50 30 GHEARN C[C@H](C(=O)Nc1cccc2ncccc21)N1CCCN(c2ccccc2C#N)CC1 ZINC000052801417 570908420 /nfs/dbraw/zinc/90/84/20/570908420.db2.gz FDDSUDWOSMMJEV-GOSISDBHSA-N 0 0 399.498 3.646 50 30 GHEARN C=CCn1c(=O)c2sccc2nc1SCc1nnc(-c2ccccc2)o1 ZINC000011271034 570914450 /nfs/dbraw/zinc/91/44/50/570914450.db2.gz MJWZESACMLGWRV-UHFFFAOYSA-N 0 0 382.470 3.986 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccncc2)c1 ZINC000016736693 570932154 /nfs/dbraw/zinc/93/21/54/570932154.db2.gz BWKPUNPFUUCVKR-KRWDZBQOSA-N 0 0 391.452 3.938 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=Nc1ccccc1 ZINC000252460590 570960103 /nfs/dbraw/zinc/96/01/03/570960103.db2.gz GOHJUGURNICBJU-QGZVFWFLSA-N 0 0 383.473 3.675 50 30 GHEARN COc1ccc(OC)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1 ZINC000102954308 841634919 /nfs/dbraw/zinc/63/49/19/841634919.db2.gz QFAGOCPDRRQSJK-MTJSOVHGSA-N 0 0 395.455 3.741 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccncc3)o2)c1 ZINC000002646514 861465314 /nfs/dbraw/zinc/46/53/14/861465314.db2.gz BCPMPATUWPIBDL-UHFFFAOYSA-N 0 0 393.472 3.787 50 30 GHEARN CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccsc2c1=O ZINC000057426425 862089251 /nfs/dbraw/zinc/08/92/51/862089251.db2.gz CXNOXCZRMLNBHM-UHFFFAOYSA-N 0 0 398.513 3.861 50 30 GHEARN C[C@@H]1CCc2ccccc2N1C(=O)CON=C(N)c1cccc(C(F)(F)F)c1 ZINC000084705445 852319858 /nfs/dbraw/zinc/31/98/58/852319858.db2.gz FJEZBQFDFFFHLG-CYBMUJFWSA-N 0 0 391.393 3.710 50 30 GHEARN N#Cc1cccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c1 ZINC000003349646 862358658 /nfs/dbraw/zinc/35/86/58/862358658.db2.gz MRYCQNMWDGZFDO-UHFFFAOYSA-N 0 0 384.391 3.978 50 30 GHEARN CCN(CC)[C@H](CNS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccsc1 ZINC000058932124 862719711 /nfs/dbraw/zinc/71/97/11/862719711.db2.gz DZVPWZCIXPUPFZ-QGZVFWFLSA-N 0 0 397.953 3.635 50 30 GHEARN CCOC(=O)c1c(CSc2ccc(F)cc2)nc2c(C#N)c(OC)ccn21 ZINC000230551030 856218399 /nfs/dbraw/zinc/21/83/99/856218399.db2.gz AXFBOPBLTOICEF-UHFFFAOYSA-N 0 0 385.420 3.823 50 30 GHEARN Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(N)s2)c1C#N ZINC000008539947 856252442 /nfs/dbraw/zinc/25/24/42/856252442.db2.gz XRLATQVEXXRJOL-UHFFFAOYSA-N 0 0 390.538 3.646 50 30 GHEARN O=C(/C=C/N1CCC[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000004119686 862808085 /nfs/dbraw/zinc/80/80/85/862808085.db2.gz HKFHDFKHCGJWTL-YPUOHESYSA-N 0 0 380.288 3.753 50 30 GHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1 ZINC000040283534 856722840 /nfs/dbraw/zinc/72/28/40/856722840.db2.gz XHHXQOAZAOCSSC-KZULUSFZSA-N 0 0 378.388 3.651 50 30 GHEARN CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2 ZINC000002372076 856982245 /nfs/dbraw/zinc/98/22/45/856982245.db2.gz RJKVPAMCXDPRPM-UHFFFAOYSA-N 0 0 386.498 3.785 50 30 GHEARN COc1ccc(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccn2)cc1OC ZINC000009303961 857093308 /nfs/dbraw/zinc/09/33/08/857093308.db2.gz VRUPZLRZDPXVCQ-UHFFFAOYSA-N 0 0 390.443 3.559 50 30 GHEARN COc1ccc(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccnc2)cc1OC ZINC000009306613 857096325 /nfs/dbraw/zinc/09/63/25/857096325.db2.gz RFSRTQCGFVZUPU-UHFFFAOYSA-N 0 0 390.443 3.559 50 30 GHEARN C=CCNC(=O)N1CCc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2C1 ZINC000012465201 862884527 /nfs/dbraw/zinc/88/45/27/862884527.db2.gz NTHCIIWGPAJQRH-UHFFFAOYSA-N 0 0 375.472 3.611 50 30 GHEARN O=C(/C=C\c1cc(Br)ccc1OC(F)F)c1cn2cccnc2n1 ZINC000606443954 859836346 /nfs/dbraw/zinc/83/63/46/859836346.db2.gz HQNHXMYTJJHIAS-RQOWECAXSA-N 0 0 394.175 3.989 50 30 GHEARN CSc1cc(NNC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc43)C2)ncn1 ZINC000328594429 860178779 /nfs/dbraw/zinc/17/87/79/860178779.db2.gz JBSVFTKYTRMXOD-CQSZACIVSA-N 0 0 393.472 3.688 50 30 GHEARN COc1ccc(NC(C)=O)cc1NS(=O)(=O)CCC1Cc2ccccc2C1 ZINC000328596266 860184458 /nfs/dbraw/zinc/18/44/58/860184458.db2.gz ZOADHRKXBAWMQN-UHFFFAOYSA-N 0 0 388.489 3.850 50 30 GHEARN CC(C)N1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2C1 ZINC000002272190 860566383 /nfs/dbraw/zinc/56/63/83/860566383.db2.gz HMAGRFYYXYDZQF-UHFFFAOYSA-N 0 0 384.530 3.513 50 30 GHEARN O=C(NC1=N[C@H](c2ccc(Cl)cc2)CC(=O)N1)c1ccc(OC(F)F)cc1 ZINC000020530781 860597699 /nfs/dbraw/zinc/59/76/99/860597699.db2.gz RIOOWMBOOXEWSM-AWEZNQCLSA-N 0 0 393.777 3.863 50 30 GHEARN CC(C)Cc1nnc(NC(=O)COc2ccc3c(c2)oc(=O)c2c3CCCC2)[nH]1 ZINC000095477504 860599650 /nfs/dbraw/zinc/59/96/50/860599650.db2.gz XFOJBOYELBGTJC-UHFFFAOYSA-N 0 0 396.447 3.655 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@@H]1COCCN1Cc1ccc(C#N)cc1F ZINC000096002694 860744137 /nfs/dbraw/zinc/74/41/37/860744137.db2.gz FMELMANKPOMQLA-KRWDZBQOSA-N 0 0 396.388 3.647 50 30 GHEARN N#C[C@]1(C(=O)N[C@H]2COc3cc(F)c(Br)cc32)CC12CCCC2 ZINC000333455886 860864139 /nfs/dbraw/zinc/86/41/39/860864139.db2.gz SRIVXDUVJFQWDH-GUYCJALGSA-N 0 0 379.229 3.612 50 30 GHEARN COc1cc(NC(=O)[C@H](C)Sc2nc(C)c(C(C)=O)cc2C#N)cc(OC)c1 ZINC000007783530 882108421 /nfs/dbraw/zinc/10/84/21/882108421.db2.gz IHCXYZJNBMRZRO-ZDUSSCGKSA-N 0 0 399.472 3.601 50 30 GHEARN CCC[C@H]1Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002218677 882958711 /nfs/dbraw/zinc/95/87/11/882958711.db2.gz LUCTZCRGRROOSO-ZDUSSCGKSA-N 0 0 385.514 3.988 50 30 aggregator GHEARN COc1ccc2c(c1C)CCCC2=NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004199309 913364322 /nfs/dbraw/zinc/36/43/22/913364322.db2.gz XEWCYUIEMHPGPL-UHFFFAOYSA-N 0 0 399.359 3.717 50 30 GHEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225386312 898712620 /nfs/dbraw/zinc/71/26/20/898712620.db2.gz OAQPGSCFDRDJSZ-QXCFHYIPSA-N 0 0 398.466 3.603 50 30 GHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C\C(=O)c1ccnc(Cl)c1 ZINC000222212224 901639832 /nfs/dbraw/zinc/63/98/32/901639832.db2.gz NAVYRBPBZCPQOW-HJWRWDBZSA-N 0 0 381.819 3.994 50 30 GHEARN COc1ccc(NC(=O)[C@@H](C)ON=Cc2ccc(OC)c(OC)c2)cc1Cl ZINC000254496296 916765103 /nfs/dbraw/zinc/76/51/03/916765103.db2.gz XHWOFAGBFLNFOW-GFCCVEGCSA-N 0 0 392.839 3.744 50 30 GHEARN COc1cc(CN=Nc2ccccn2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C ZINC000254614539 916854234 /nfs/dbraw/zinc/85/42/34/916854234.db2.gz LQPIFUSNJRHUEL-IAGOWNOFSA-N 0 0 396.491 3.705 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)c2ccc(F)cc2)SC1=NN=Cc1ccccc1 ZINC000254792946 917005403 /nfs/dbraw/zinc/00/54/03/917005403.db2.gz KIKVYMBUTJKSDT-IBGZPJMESA-N 0 0 395.459 3.919 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccs2)c([N+](=O)[O-])c1 ZINC000254826530 917064896 /nfs/dbraw/zinc/06/48/96/917064896.db2.gz RDPVDGQDBBDGTE-UHFFFAOYSA-N 0 0 396.494 3.523 50 30 GHEARN CCOc1cccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)c1 ZINC000009484276 230871977 /nfs/dbraw/zinc/87/19/77/230871977.db2.gz UTDGHXBPGAOJIU-VBKZILBWSA-N 0 0 376.416 3.686 50 30 GHEARN C[C@H]1CCC[C@@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 ZINC000170629591 231028750 /nfs/dbraw/zinc/02/87/50/231028750.db2.gz DQFCDSFMHQJUJW-APPDUMDISA-N 0 0 378.354 3.958 50 30 GHEARN O=C(Cc1ccccc1)N1CCC[C@H]1C(=O)NCCc1nc2ccccc2o1 ZINC000328591809 231046194 /nfs/dbraw/zinc/04/61/94/231046194.db2.gz NYTWFWKGEZOXEE-SFHVURJKSA-N 0 0 377.444 3.561 50 30 GHEARN C=CCOc1ccccc1CNC(=O)CN(CC(C)C)C(=O)OC(C)(C)C ZINC000097166254 209135499 /nfs/dbraw/zinc/13/54/99/209135499.db2.gz YYUJSVUUORHUKD-UHFFFAOYSA-N 0 0 376.497 3.761 50 30 GHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O ZINC000004910268 206227303 /nfs/dbraw/zinc/22/73/03/206227303.db2.gz YQDJIASKNIIBGC-KRWDZBQOSA-N 0 0 391.471 3.626 50 30 GHEARN Nc1c(Cl)cc2c(c1C#CC(=O)c1ccccc1)C(=O)c1ccccc1C2=O ZINC000004689521 206228062 /nfs/dbraw/zinc/22/80/62/206228062.db2.gz CWNJPPPEODICTP-UHFFFAOYSA-N 0 0 385.806 3.932 50 30 GHEARN C=CCn1c(SCc2nc(-c3cccs3)no2)nnc1-c1ccncc1 ZINC000007216471 206230958 /nfs/dbraw/zinc/23/09/58/206230958.db2.gz JFPLDBNXCOBWST-UHFFFAOYSA-N 0 0 382.474 3.930 50 30 GHEARN C=CCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(O)cc3)N2C1=S ZINC000001229892 206248471 /nfs/dbraw/zinc/24/84/71/206248471.db2.gz IGGRWIKPTSTCDN-UYAOXDASSA-N 0 0 389.480 3.503 50 30 GHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3cccc(Cl)c3)nn2c1=O ZINC000002379476 206249292 /nfs/dbraw/zinc/24/92/92/206249292.db2.gz ODSSTWMHTKQMTJ-ATVHPVEESA-N 0 0 395.871 3.584 50 30 GHEARN C=CCn1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 ZINC000002330194 206249379 /nfs/dbraw/zinc/24/93/79/206249379.db2.gz PGXFUGWEWQSZFS-UHFFFAOYSA-N 0 0 375.476 3.973 50 30 GHEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002405050 206249721 /nfs/dbraw/zinc/24/97/21/206249721.db2.gz QGLGCYUOLTUSNZ-LJQANCHMSA-N 0 0 377.396 3.541 50 30 GHEARN Cc1cc(OCC(=O)Nc2cccc(C#N)c2)c2c(c1)oc(=O)c1c2CCCC1 ZINC000000793114 206321384 /nfs/dbraw/zinc/32/13/84/206321384.db2.gz WUAFRMVEOIMEBE-UHFFFAOYSA-N 0 0 388.423 3.869 50 30 GHEARN CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3O)C(=O)N2C)cc1 ZINC000001012414 206342254 /nfs/dbraw/zinc/34/22/54/206342254.db2.gz MNEPBIXSERQOMS-WIQPNEMMSA-N 0 0 382.441 3.803 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000001087983 206351008 /nfs/dbraw/zinc/35/10/08/206351008.db2.gz VPEGXXRVCZUOFG-KRWDZBQOSA-N 0 0 383.521 3.724 50 30 GHEARN CCc1nnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000002746770 206431632 /nfs/dbraw/zinc/43/16/32/206431632.db2.gz KQDARGLXYXMSPL-UHFFFAOYSA-N 0 0 375.216 3.507 50 30 GHEARN C=CCOC(=O)c1ccc(NC(=O)C(NC(=O)c2ccccc2)=C(C)C)cc1 ZINC000002815769 206438289 /nfs/dbraw/zinc/43/82/89/206438289.db2.gz WOYYNCACWXNERF-UHFFFAOYSA-N 0 0 378.428 3.692 50 30 GHEARN COc1ccc(Cl)c(NC(=O)Nc2c(C)n(-c3ccccc3)c(=O)n2C)c1 ZINC000002883695 206443401 /nfs/dbraw/zinc/44/34/01/206443401.db2.gz RLNFFDPZAZFRAW-UHFFFAOYSA-N 0 0 386.839 3.804 50 30 GHEARN O=c1c(/C=N/NC(=S)Nc2ccc(F)cc2)coc2ccc(Cl)cc12 ZINC000002506492 206419997 /nfs/dbraw/zinc/41/99/97/206419997.db2.gz YQEFWDMQIANNGS-DNTJNYDQSA-N 0 0 375.812 3.906 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O ZINC000003276227 206466508 /nfs/dbraw/zinc/46/65/08/206466508.db2.gz HLFMWYSDGWAZNJ-UHFFFAOYSA-N 0 0 380.787 3.866 50 30 GHEARN COc1cccc(NC(=O)Cn2cc(C#N)c3cc(Br)ccc32)c1 ZINC000004676537 206539442 /nfs/dbraw/zinc/53/94/42/206539442.db2.gz JKINITMAIIVUTL-UHFFFAOYSA-N 0 0 384.233 3.923 50 30 GHEARN N#Cc1ccc(COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000007354624 206709898 /nfs/dbraw/zinc/70/98/98/206709898.db2.gz OKHGSGNHJDZGRE-PQCJFMQRSA-N 0 0 392.499 3.809 50 30 GHEARN CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@@](C)(C#N)C(C)C)c(Cl)c1 ZINC000014242508 207018149 /nfs/dbraw/zinc/01/81/49/207018149.db2.gz JVKATGOBYRAYJF-KRWDZBQOSA-N 0 0 387.263 3.603 50 30 GHEARN O/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(Cc2ccccc2)CC1 ZINC000020365177 207190037 /nfs/dbraw/zinc/19/00/37/207190037.db2.gz IPUWUECHBMZJSD-JJIBRWJFSA-N 0 0 398.816 3.707 50 30 GHEARN Cn1ncc2c1nc(C1CC1)cc2C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000020606959 207206062 /nfs/dbraw/zinc/20/60/62/207206062.db2.gz IYOMXGUPKGZEJH-UHFFFAOYSA-N 0 0 377.473 3.910 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OCO3)n1 ZINC000021514502 207229516 /nfs/dbraw/zinc/22/95/16/207229516.db2.gz DMBMNMNTOIHPPQ-UHFFFAOYSA-N 0 0 395.362 3.740 50 30 GHEARN N#Cc1ccccc1OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000023995190 207285538 /nfs/dbraw/zinc/28/55/38/207285538.db2.gz OBYOBHFALZFIRA-YLSHDAJPSA-N 0 0 378.472 3.671 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1NC[C@H](c1ccccc1)N1CCOCC1 ZINC000027748711 207330141 /nfs/dbraw/zinc/33/01/41/207330141.db2.gz LFUPSHOGACWRND-QGZVFWFLSA-N 0 0 380.473 3.760 50 30 GHEARN N#Cc1nc(-c2ccccc2F)oc1NC[C@@H](c1ccccc1)N1CCOCC1 ZINC000027750395 207331132 /nfs/dbraw/zinc/33/11/32/207331132.db2.gz UXGVOQLDBKUWBC-FQEVSTJZSA-N 0 0 392.434 3.838 50 30 GHEARN CC(C)c1cccc(N2C[C@H](C(=O)N[C@H](C)c3ccc(C#N)cc3)CC2=O)c1 ZINC000031432988 207381945 /nfs/dbraw/zinc/38/19/45/207381945.db2.gz OCMHMQQOXNNAKB-OXQOHEQNSA-N 0 0 375.472 3.912 50 30 GHEARN Cc1ccc(C#N)c(N2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)n1 ZINC000071589443 207942515 /nfs/dbraw/zinc/94/25/15/207942515.db2.gz COIMVYRKZWOURC-HXUWFJFHSA-N 0 0 380.467 3.664 50 30 GHEARN CN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000089365258 208103668 /nfs/dbraw/zinc/10/36/68/208103668.db2.gz KWYPJAZHHJZYKR-UHFFFAOYSA-N 0 0 392.436 3.603 50 30 GHEARN C[C@@H](SCc1ccccc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000089420150 208103979 /nfs/dbraw/zinc/10/39/79/208103979.db2.gz HNVUPDGPQQITQL-LJQANCHMSA-N 0 0 393.556 3.914 50 30 GHEARN Cc1nn(C)c(C)c1C(=O)C(=O)Nc1sc2c(c1C#N)-c1ccccc1CC2 ZINC000095364852 208163791 /nfs/dbraw/zinc/16/37/91/208163791.db2.gz ZJQTZAKIMWHFGK-UHFFFAOYSA-N 0 0 390.468 3.557 50 30 GHEARN C[C@@H]1CCc2nc(S[C@@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1 ZINC000100631612 208378868 /nfs/dbraw/zinc/37/88/68/208378868.db2.gz AFKSUMBFJPLSIY-FZKQIMNGSA-N 0 0 377.469 3.502 50 30 GHEARN COc1ccccc1-c1cc2n(c(=N)c1C#N)CCc1cc(OC)c(OC)cc1-2 ZINC000101375836 208391593 /nfs/dbraw/zinc/39/15/93/208391593.db2.gz BGZJDODUTGKJAC-UHFFFAOYSA-N 0 0 387.439 3.755 50 30 biogenic GHEARN Cc1ccc(S(=O)(=O)/N=C2\C=C(Br)C(=O)c3ccccc32)cc1 ZINC000018209572 208803818 /nfs/dbraw/zinc/80/38/18/208803818.db2.gz WFRSUEPMBMMXGQ-KNTRCKAVSA-N 0 0 390.258 3.648 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 ZINC000002677512 208816023 /nfs/dbraw/zinc/81/60/23/208816023.db2.gz HWYAWDUPARWSAF-UHFFFAOYSA-N 0 0 385.445 3.703 50 30 GHEARN C=CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1-c1ccccn1 ZINC000002865782 208862528 /nfs/dbraw/zinc/86/25/28/208862528.db2.gz YBWJJEJDYVRCKJ-UHFFFAOYSA-N 0 0 396.472 3.518 50 30 GHEARN C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 ZINC000013522091 209005339 /nfs/dbraw/zinc/00/53/39/209005339.db2.gz JUVIOZPCNVVQFO-ZLGUVYLKSA-N 0 0 394.423 3.703 50 30 biogenic,in-vitro GHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007988728 221021257 /nfs/dbraw/zinc/02/12/57/221021257.db2.gz HZQOLTNBYMLUEK-INIZCTEOSA-N 0 0 383.473 3.557 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)n3)C2)n1 ZINC000072462491 136171085 /nfs/dbraw/zinc/17/10/85/136171085.db2.gz AJIJWWCXDZUUGC-SFHVURJKSA-N 0 0 376.508 3.653 50 30 GHEARN N#CCc1cc2ccccc2nc1N1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000089873032 136175774 /nfs/dbraw/zinc/17/57/74/136175774.db2.gz WRAWAONAAYBNDZ-UHFFFAOYSA-N 0 0 388.446 3.839 50 30 GHEARN N#Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)nc1 ZINC000095503610 136180093 /nfs/dbraw/zinc/18/00/93/136180093.db2.gz DFQYJUOBZTYPHJ-SFHVURJKSA-N 0 0 399.454 3.996 50 30 GHEARN N#Cc1ccnc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 ZINC000095509246 136180342 /nfs/dbraw/zinc/18/03/42/136180342.db2.gz RMBJBMXNTWMWDF-GOSISDBHSA-N 0 0 399.454 3.996 50 30 GHEARN COc1ccc(NN=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 ZINC000004175358 533995038 /nfs/dbraw/zinc/99/50/38/533995038.db2.gz UGULJGGISVXDHO-HZHRSRAPSA-N 0 0 378.413 3.887 50 30 GHEARN COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 ZINC000057999375 534150368 /nfs/dbraw/zinc/15/03/68/534150368.db2.gz UIWOEHAXWVNHMH-MLSMKVKPSA-N 0 0 397.500 3.902 50 30 GHEARN C#CCOc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OCC ZINC000015011095 518321568 /nfs/dbraw/zinc/32/15/68/518321568.db2.gz DZBXWNLYSLXDTG-BOPFTXTBSA-N 0 0 375.515 3.955 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000101231713 518833532 /nfs/dbraw/zinc/83/35/32/518833532.db2.gz HXLZJKRGRNVCEV-YDJIHCHBSA-N 0 0 393.439 3.620 50 30 GHEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002728561 518837247 /nfs/dbraw/zinc/83/72/47/518837247.db2.gz BWSJQWWUKBVUHV-QGZVFWFLSA-N 0 0 383.835 3.692 50 30 GHEARN C=CCN1c2cc(NC(=O)c3ccc(OCC(C)C)cc3)ccc2OCC1=O ZINC000032593385 518874361 /nfs/dbraw/zinc/87/43/61/518874361.db2.gz KCNUXOOHQRWVBF-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN C=CCNC(=O)[C@@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(C)=O)CC2 ZINC000037603894 518916619 /nfs/dbraw/zinc/91/66/19/518916619.db2.gz AGDQYUAKLMENHY-DHIUTWEWSA-N 0 0 392.499 3.640 50 30 GHEARN C=CCN[C@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000019315489 518961410 /nfs/dbraw/zinc/96/14/10/518961410.db2.gz ABDJKLOONLLOSD-LLVKDONJSA-N 0 0 386.504 3.651 50 30 GHEARN C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000101514659 518981182 /nfs/dbraw/zinc/98/11/82/518981182.db2.gz OUBIGLZJPLNSOY-KAOXLYBCSA-N 0 0 387.479 3.928 50 30 GHEARN C=CCOc1ccc([C@H]2NC(=S)N=C(C)C2C(=O)OCc2ccccc2)cc1 ZINC000028290253 519049562 /nfs/dbraw/zinc/04/95/62/519049562.db2.gz YVYQTVYSMNXYIO-HXUWFJFHSA-N 0 0 394.496 3.788 50 30 GHEARN C=CCc1c(C)[nH]c2cc(-c3ccc(I)cc3)nn2c1=O ZINC000100598768 519122056 /nfs/dbraw/zinc/12/20/56/519122056.db2.gz TUMPDTMHEYNPSQ-UHFFFAOYSA-N 0 0 391.212 3.743 50 30 GHEARN C=CCn1c(CN(C)Cc2ccccn2)nnc1SCc1cccc(F)c1 ZINC000014987960 519179553 /nfs/dbraw/zinc/17/95/53/519179553.db2.gz ABVYWUDFXYJEEW-UHFFFAOYSA-N 0 0 383.496 3.923 50 30 GHEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000000998099 519189539 /nfs/dbraw/zinc/18/95/39/519189539.db2.gz VPHUUKDRXIHVLP-UHFFFAOYSA-N 0 0 398.463 3.913 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(Cl)cc1 ZINC000002628862 519213132 /nfs/dbraw/zinc/21/31/32/519213132.db2.gz LIKLBXCCEINYDW-UHFFFAOYSA-N 0 0 389.868 3.812 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1-c1ccncc1 ZINC000010677195 519222482 /nfs/dbraw/zinc/22/24/82/519222482.db2.gz DDNGFOUZWSKQEU-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1C1CCCCC1 ZINC000003485583 519236915 /nfs/dbraw/zinc/23/69/15/519236915.db2.gz LTQCVMMLMNGXBK-UHFFFAOYSA-N 0 0 387.534 3.874 50 30 GHEARN C=CCn1c(S[C@@H](CC)C(=O)Nc2nccs2)nnc1-c1ccco1 ZINC000009173330 519253332 /nfs/dbraw/zinc/25/33/32/519253332.db2.gz SMLRLIFJCQSMII-LBPRGKRZSA-N 0 0 375.479 3.690 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nnc1-c1ccccc1OC ZINC000006147842 519256543 /nfs/dbraw/zinc/25/65/43/519256543.db2.gz DMFLDRACBINLQN-CQSZACIVSA-N 0 0 398.488 3.530 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(OC)cc(OC)c1 ZINC000100909570 519259814 /nfs/dbraw/zinc/25/98/14/519259814.db2.gz CXCHNQRVRZUHAW-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN CC(C)CSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020091597 519769903 /nfs/dbraw/zinc/76/99/03/519769903.db2.gz KHHJGUMIVLOPMX-QGZVFWFLSA-N 0 0 399.476 3.956 50 30 GHEARN CC(C)c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000017078835 519838428 /nfs/dbraw/zinc/83/84/28/519838428.db2.gz LQTQVDLNMMHWKJ-UUYOSTAYSA-N 0 0 386.452 3.652 50 30 GHEARN CCCCCOc1ccc([C@@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OC ZINC000004056579 520255952 /nfs/dbraw/zinc/25/59/52/520255952.db2.gz ALRLHKLDTIPBPW-HXUWFJFHSA-N 0 0 382.464 3.878 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cc(OC)cc(OC)c2)C1=O ZINC000007332398 520537090 /nfs/dbraw/zinc/53/70/90/520537090.db2.gz NXCXDDXUTVGRRM-PDGQHHTCSA-N 0 0 395.411 3.531 50 30 GHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000005901208 521217475 /nfs/dbraw/zinc/21/74/75/521217475.db2.gz JJVAZKZNAKOPNC-GHOUAXAESA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)cc1)C2=O ZINC000004478790 521291367 /nfs/dbraw/zinc/29/13/67/521291367.db2.gz OZJJLRCSFBLTCX-MOSHPQCFSA-N 0 0 395.411 3.533 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)c1cccc(N2CCCC2=O)c1 ZINC000096920228 522821815 /nfs/dbraw/zinc/82/18/15/522821815.db2.gz QAMAWINFPLHZOC-KTKRTIGZSA-N 0 0 381.428 3.735 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(Cl)c1 ZINC000019804840 522886502 /nfs/dbraw/zinc/88/65/02/522886502.db2.gz AWGJTPJNDKAZIV-KRWDZBQOSA-N 0 0 381.815 3.787 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000027533221 522893374 /nfs/dbraw/zinc/89/33/74/522893374.db2.gz HMLAFVUZGHWFIK-PXNSSMCTSA-N 0 0 389.451 3.853 50 30 GHEARN CCn1cc(/C=C2\Oc3cc(OCC(=O)OC)ccc3C2=O)c2ccccc21 ZINC000028182585 523308456 /nfs/dbraw/zinc/30/84/56/523308456.db2.gz MYGIBUVOJKCJOB-JMIUGGIZSA-N 0 0 377.396 3.829 50 30 GHEARN COc1ccc(-n2nnnc2CCN=Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000004370702 523356214 /nfs/dbraw/zinc/35/62/14/523356214.db2.gz ZRFNBYAMRPXJAN-DJKKODMXSA-N 0 0 377.235 3.618 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1 ZINC000102878945 523377146 /nfs/dbraw/zinc/37/71/46/523377146.db2.gz PBXFQXYMXHPNJG-LFVOPCPISA-N 0 0 390.395 3.618 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2)cc1 ZINC000102526489 523378593 /nfs/dbraw/zinc/37/85/93/523378593.db2.gz PCYSCKPTNDPVOY-NHFXJNLRSA-N 0 0 389.407 3.910 50 30 GHEARN CN(C(=O)CSc1nnc2c(Cl)cc(Cl)cn12)C1(C#N)CCCCC1 ZINC000006099651 523841679 /nfs/dbraw/zinc/84/16/79/523841679.db2.gz MOJCPMQLCNFSNU-UHFFFAOYSA-N 0 0 398.319 3.813 50 30 GHEARN COc1ccc(CC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1 ZINC000018006204 523912498 /nfs/dbraw/zinc/91/24/98/523912498.db2.gz XAAOBJYJKYPCLP-STZFKDTASA-N 0 0 379.456 3.662 50 30 GHEARN CN(C)/C=C/C(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC000001394973 523967553 /nfs/dbraw/zinc/96/75/53/523967553.db2.gz GCGNQFIHPVATLG-CMDGGOBGSA-N 0 0 375.925 3.986 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccccc2OC(F)(F)F)cc1 ZINC000014199309 523994174 /nfs/dbraw/zinc/99/41/74/523994174.db2.gz FFJDPMCFMHXOFH-FMIVXFBMSA-N 0 0 393.361 3.948 50 30 GHEARN Cc1ccc(C)c(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccccc2C)c1 ZINC000005476211 524135369 /nfs/dbraw/zinc/13/53/69/524135369.db2.gz TYENIXBANVFWAS-JJFYIABZSA-N 0 0 394.496 3.850 50 30 GHEARN COc1ccccc1C=CC=NN1C(=S)N=NC1c1ccc(OC)c(OC)c1 ZINC000002342780 524315394 /nfs/dbraw/zinc/31/53/94/524315394.db2.gz OHHMOJNMSOBVQH-QCDJPJHBSA-N 0 0 396.472 3.807 50 30 GHEARN COc1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 ZINC000100122259 524674049 /nfs/dbraw/zinc/67/40/49/524674049.db2.gz PBHHQZFRBOZMHA-UHFFFAOYSA-N 0 0 396.406 3.800 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000102803504 525213814 /nfs/dbraw/zinc/21/38/14/525213814.db2.gz WKDVPOVBGUPKFL-LFVOPCPISA-N 0 0 390.395 3.618 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102641868 525786990 /nfs/dbraw/zinc/78/69/90/525786990.db2.gz VMZFGBJOFWJYEB-FCQICNGXSA-N 0 0 383.469 3.657 50 30 GHEARN COc1cccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)c1 ZINC000005514716 526060784 /nfs/dbraw/zinc/06/07/84/526060784.db2.gz AEQQUIIRAZCYDC-PXLXIMEGSA-N 0 0 396.468 3.587 50 30 GHEARN COc1cccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)c1 ZINC000034769573 526142225 /nfs/dbraw/zinc/14/22/25/526142225.db2.gz YYPMOUBGVOFZCO-UHFFFAOYSA-N 0 0 381.432 3.674 50 30 GHEARN C[C@@H]1C(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C(N)N1C1CCCCC1 ZINC000034769755 526194879 /nfs/dbraw/zinc/19/48/79/526194879.db2.gz NMRCYTLDSIADHM-CYBMUJFWSA-N 0 0 378.501 3.915 50 30 GHEARN C[C@H]1C(=O)C(c2nc(-c3ccc(C#N)cc3)cs2)=C(N)N1C1CCCCC1 ZINC000102665966 526196242 /nfs/dbraw/zinc/19/62/42/526196242.db2.gz NMRCYTLDSIADHM-ZDUSSCGKSA-N 0 0 378.501 3.915 50 30 GHEARN Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ncccc1OCCCC#N ZINC000065565582 526271943 /nfs/dbraw/zinc/27/19/43/526271943.db2.gz QUGBHDGLNAMVDE-UHFFFAOYSA-N 0 0 383.496 3.805 50 30 GHEARN O=C(c1ccccc1)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309815 526792134 /nfs/dbraw/zinc/79/21/34/526792134.db2.gz OQNWNKONXIJLOY-HSZRJFAPSA-N 0 0 389.503 3.935 50 30 biogenic GHEARN O=C(CNc1cccc(C#Cc2cccs2)c1)N1CC(=O)Nc2ccccc21 ZINC000029941006 526895960 /nfs/dbraw/zinc/89/59/60/526895960.db2.gz PHBYQIXRWFHJBI-UHFFFAOYSA-N 0 0 387.464 3.545 50 30 GHEARN O=C1C=C(C=Cc2cccs2)C[C@H](c2cccs2)[C@H]1n1nnc([N+](=O)[O-])n1 ZINC000004473771 526958573 /nfs/dbraw/zinc/95/85/73/526958573.db2.gz XXWORPTXWIPYSW-GBYQGRNTSA-N 0 0 399.457 3.642 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)cc1)Nc1ccccc1 ZINC000032972686 527628316 /nfs/dbraw/zinc/62/83/16/527628316.db2.gz PLCUTEBRCNDLHX-UHFFFAOYSA-N 0 0 375.476 3.743 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(C)c1)Nc1cccc(F)c1 ZINC000032972482 527629646 /nfs/dbraw/zinc/62/96/46/527629646.db2.gz WLBHFNBVBKVGBY-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN CCc1ccccc1NC(=NC(=O)c1cccc(OC)c1)NC[C@@H]1CCCO1 ZINC000046131164 570211984 /nfs/dbraw/zinc/21/19/84/570211984.db2.gz HVPHSRXRBWWOKL-IBGZPJMESA-N 0 0 381.476 3.635 50 30 GHEARN O=C(C#Cc1ccccc1)N1CCC[C@H](CCC(=O)NCc2ccccc2F)C1 ZINC000012476244 570237481 /nfs/dbraw/zinc/23/74/81/570237481.db2.gz GDXAIQZINJZKJS-HXUWFJFHSA-N 0 0 392.474 3.512 50 30 GHEARN Cc1ccc(C)c(NC(=O)[C@H](C)N2CCCN(c3ccccc3C#N)CC2)c1 ZINC000048375195 570249259 /nfs/dbraw/zinc/24/92/59/570249259.db2.gz LJBXQHYZUQVAAE-IBGZPJMESA-N 0 0 376.504 3.714 50 30 GHEARN C=CCn1c(S[C@@H](CC)C(=O)OC)nc2sc3c(c2c1=O)CCCCC3 ZINC000012862103 570268148 /nfs/dbraw/zinc/26/81/48/570268148.db2.gz IWVUIMCELPNWOZ-ZDUSSCGKSA-N 0 0 392.546 3.957 50 30 GHEARN C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccccc4C#N)cc3c2C1 ZINC000032945363 570301860 /nfs/dbraw/zinc/30/18/60/570301860.db2.gz ZQPIGLSNIFQJPX-AWEZNQCLSA-N 0 0 387.439 3.960 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cncn1-c1ccc(F)cc1 ZINC000025074673 570304018 /nfs/dbraw/zinc/30/40/18/570304018.db2.gz WNIANBFCKGVVBY-UHFFFAOYSA-N 0 0 387.336 3.812 50 30 GHEARN COc1ccccc1NC(=O)COc1nc(C(C)C)c2c(c1C#N)CCCC2 ZINC000012324245 570314585 /nfs/dbraw/zinc/31/45/85/570314585.db2.gz IUSZFAHUDLFNEO-UHFFFAOYSA-N 0 0 379.460 3.982 50 30 GHEARN COc1ccc(OCC(N)=NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 ZINC000003129687 570330101 /nfs/dbraw/zinc/33/01/01/570330101.db2.gz FEZJYLFVAWORCN-UHFFFAOYSA-N 0 0 383.395 3.847 50 30 GHEARN COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1 ZINC000003231065 570333007 /nfs/dbraw/zinc/33/30/07/570333007.db2.gz GGTDEVOEZCGTRZ-UHFFFAOYSA-N 0 0 381.432 3.674 50 30 GHEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cncc(Br)c1 ZINC000023881474 570333527 /nfs/dbraw/zinc/33/35/27/570333527.db2.gz DLRAMPASPMPOOO-UHFFFAOYSA-N 0 0 378.229 3.891 50 30 GHEARN Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N ZINC000004882565 570355889 /nfs/dbraw/zinc/35/58/89/570355889.db2.gz FNJHDBFLKGCRFA-UHFFFAOYSA-N 0 0 387.464 3.751 50 30 GHEARN O=C1CS/C(=N/N=C/c2ccc(Br)cc2)N1Cc1ccccc1 ZINC000004904096 570361000 /nfs/dbraw/zinc/36/10/00/570361000.db2.gz ILDPXWPXAGJTOY-HPCQOMFASA-N 0 0 388.290 3.915 50 30 GHEARN COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)N1CCOCC1 ZINC000004279065 570365377 /nfs/dbraw/zinc/36/53/77/570365377.db2.gz DHTVFOAWCHMPGM-SOFGYWHQSA-N 0 0 385.391 3.561 50 30 GHEARN N#CCc1ccc(OC[C@H](O)CSc2nnc3sc4ccccc4n23)cc1 ZINC000024094458 570378464 /nfs/dbraw/zinc/37/84/64/570378464.db2.gz MGTJULGQASELNA-AWEZNQCLSA-N 0 0 396.497 3.542 50 30 GHEARN COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000004502362 570379695 /nfs/dbraw/zinc/37/96/95/570379695.db2.gz VPZCMALSGWXYSO-JLTOFOAXSA-N 0 0 376.416 3.604 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccccc2)c(OC)c1 ZINC000004973862 570386979 /nfs/dbraw/zinc/38/69/79/570386979.db2.gz OIFAFPJRNRZXHY-LZKUZYFISA-N 0 0 383.473 3.558 50 30 GHEARN C=CCOc1ccccc1[C@@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000002857927 570390988 /nfs/dbraw/zinc/39/09/88/570390988.db2.gz WAHDJWQLBVDCRZ-FQEVSTJZSA-N 0 0 394.496 3.745 50 30 GHEARN CCSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1C(=O)CC(C)(C)CC1=N2 ZINC000004814190 570407950 /nfs/dbraw/zinc/40/79/50/570407950.db2.gz IFDXGFWVRBGZMY-MRXNPFEDSA-N 0 0 399.476 3.956 50 30 GHEARN Cc1cccc(C(=N)NOC(=O)COc2cc(C)c(Br)c(C)c2)c1 ZINC000004845320 570411537 /nfs/dbraw/zinc/41/15/37/570411537.db2.gz RMXJUSNXTFJULT-UHFFFAOYSA-N 0 0 391.265 3.617 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)c1 ZINC000004916273 570418048 /nfs/dbraw/zinc/41/80/48/570418048.db2.gz ZBTUETVRNKHFBB-KBXCAEBGSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 ZINC000004915547 570418059 /nfs/dbraw/zinc/41/80/59/570418059.db2.gz AMZGYIQPXZLPMT-KBXCAEBGSA-N 0 0 395.430 3.847 50 30 GHEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000005129223 570422277 /nfs/dbraw/zinc/42/22/77/570422277.db2.gz PKJXRSABHBSMEQ-GOSISDBHSA-N 0 0 379.485 3.884 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Br)cc2)cc1 ZINC000245253968 570434894 /nfs/dbraw/zinc/43/48/94/570434894.db2.gz VPSQADVHEYIGFJ-UHFFFAOYSA-N 0 0 389.278 3.887 50 30 GHEARN COc1ccc(/N=C/c2c(=O)n3cccc(C)c3nc2NCc2ccco2)cc1 ZINC000005756398 570455907 /nfs/dbraw/zinc/45/59/07/570455907.db2.gz FBVHGBROZLRXMV-OEAKJJBVSA-N 0 0 388.427 3.967 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Cl)c1 ZINC000006420230 570479572 /nfs/dbraw/zinc/47/95/72/570479572.db2.gz OALOXXFTKQLWJY-GOSISDBHSA-N 0 0 385.847 3.955 50 30 GHEARN COc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1OC ZINC000252638903 570479792 /nfs/dbraw/zinc/47/97/92/570479792.db2.gz YGXBVXNVTRBMQJ-UHFFFAOYSA-N 0 0 385.423 3.963 50 30 GHEARN CCN(CC)c1ccc(N/N=C2\Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1 ZINC000006569943 570480039 /nfs/dbraw/zinc/48/00/39/570480039.db2.gz WGNVRQUZHJDGTK-GYHWCHFESA-N 0 0 391.427 3.948 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000006456112 570480690 /nfs/dbraw/zinc/48/06/90/570480690.db2.gz SDLGMRWMKHENIJ-ZECKMBTRSA-N 0 0 395.499 3.806 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000006578659 570481562 /nfs/dbraw/zinc/48/15/62/570481562.db2.gz JHTDKGBFPPFJKG-LBPRGKRZSA-N 0 0 392.484 3.552 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1 ZINC000006820296 570495906 /nfs/dbraw/zinc/49/59/06/570495906.db2.gz PZTLRDVVLAAMAS-CZUORRHYSA-N 0 0 383.394 3.978 50 30 GHEARN N#Cc1ccc(-c2ccc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc2)cc1 ZINC000006653053 570518676 /nfs/dbraw/zinc/51/86/76/570518676.db2.gz VVEQNIJRWCMZHG-UHFFFAOYSA-N 0 0 384.391 3.818 50 30 GHEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccc(OC(F)(F)F)cc1 ZINC000005426434 570590358 /nfs/dbraw/zinc/59/03/58/570590358.db2.gz GJSFRFYLWDGJHU-DHDCSXOGSA-N 0 0 377.318 3.683 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)cc1 ZINC000005800529 570693587 /nfs/dbraw/zinc/69/35/87/570693587.db2.gz XKEXMFBTIDBTKE-KRWDZBQOSA-N 0 0 396.424 3.836 50 30 GHEARN N#Cc1c(Cl)nsc1N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1 ZINC000052427767 570749515 /nfs/dbraw/zinc/74/95/15/570749515.db2.gz SKPDJVGQSOUPEC-UHFFFAOYSA-N 0 0 397.287 3.882 50 30 GHEARN CC(=O)OC/C=C1/[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257357206 570785805 /nfs/dbraw/zinc/78/58/05/570785805.db2.gz MRIYXOBDEJYGIA-BMPASGNFSA-N 0 0 388.479 3.703 50 30 GHEARN CC(=O)c1cc(C#N)c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nc1C ZINC000032741626 570787074 /nfs/dbraw/zinc/78/70/74/570787074.db2.gz ASXHFSHCKBTFTF-IBGZPJMESA-N 0 0 379.485 3.920 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000006009463 570813946 /nfs/dbraw/zinc/81/39/46/570813946.db2.gz VYTHFNYUCSLARD-MRXNPFEDSA-N 0 0 395.484 3.621 50 30 GHEARN Cc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccc(O)cc1 ZINC000101475413 570824034 /nfs/dbraw/zinc/82/40/34/570824034.db2.gz NVWINEBHAZTZIR-FQEVSTJZSA-N 0 0 385.427 3.696 50 30 GHEARN N#Cc1cnn(-c2ccc(NC(=O)[C@H]3C[C@H]3c3ccccc3Cl)cc2)c1N ZINC000065487471 570824488 /nfs/dbraw/zinc/82/44/88/570824488.db2.gz BTRBITNBATXKRV-IRXDYDNUSA-N 0 0 377.835 3.722 50 30 GHEARN C=C(Cl)C[S@](=O)Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccccc1 ZINC000032801309 570825132 /nfs/dbraw/zinc/82/51/32/570825132.db2.gz CQHHLTASQQHPAO-XMMPIXPASA-N 0 0 378.906 3.961 50 30 GHEARN CNC(=S)N/N=C/c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004680984 570828746 /nfs/dbraw/zinc/82/87/46/570828746.db2.gz FOPFIKYTWXFVPQ-ZVBGSRNCSA-N 0 0 398.366 3.834 50 30 GHEARN CN(Cc1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1C#N ZINC000032825624 570839845 /nfs/dbraw/zinc/83/98/45/570839845.db2.gz YJFYHDCQVCAMOI-UHFFFAOYSA-N 0 0 399.697 3.795 50 30 GHEARN CC[C@@H](Sc1nnc(NC(=O)c2nc3ccccc3s2)s1)C(=O)OC ZINC000042379308 570890396 /nfs/dbraw/zinc/89/03/96/570890396.db2.gz GPLJUJIOKMWTMV-SECBINFHSA-N 0 0 394.503 3.828 50 30 GHEARN C[C@@H](C(=O)Nc1cccc2ncccc21)N1CCCN(c2ccccc2C#N)CC1 ZINC000052801416 570908353 /nfs/dbraw/zinc/90/83/53/570908353.db2.gz FDDSUDWOSMMJEV-SFHVURJKSA-N 0 0 399.498 3.646 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005446080 570947865 /nfs/dbraw/zinc/94/78/65/570947865.db2.gz UFHQUTZAFKAWGH-QUCCMNQESA-N 0 0 395.430 3.891 50 30 GHEARN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000033367796 570998297 /nfs/dbraw/zinc/99/82/97/570998297.db2.gz PXERWUDDBGWZBF-AUWJEWJLSA-N 0 0 398.513 3.741 50 30 GHEARN C=CCn1c(C)nnc1SCCS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000011382342 570999471 /nfs/dbraw/zinc/99/94/71/570999471.db2.gz HJXFVHKZEHDNIR-UHFFFAOYSA-N 0 0 392.333 3.645 50 30 GHEARN COc1ccc(OC)c(C=Nn2c(C)nc3sc4c(c3c2=O)CCCC4)c1 ZINC000252615141 571017914 /nfs/dbraw/zinc/01/79/14/571017914.db2.gz JPKOUNHPGLHONL-UHFFFAOYSA-N 0 0 383.473 3.545 50 30 GHEARN O=C1c2ccccc2C(=O)N1CSC(=S)NN=Cc1ccccc1Cl ZINC000252621005 571033005 /nfs/dbraw/zinc/03/30/05/571033005.db2.gz MQQWKLGJPUOBLL-UHFFFAOYSA-N 0 0 389.889 3.535 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCc2ccccc2)c1 ZINC000004177646 571041885 /nfs/dbraw/zinc/04/18/85/571041885.db2.gz YHVLPRRMWGIYNN-HXUWFJFHSA-N 0 0 378.428 3.623 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccncc1 ZINC000006907620 571045728 /nfs/dbraw/zinc/04/57/28/571045728.db2.gz NGIDYILPEPBPNZ-UHFFFAOYSA-N 0 0 396.472 3.518 50 30 GHEARN N#Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2c2ccccc2C(F)(F)F)ccc1F ZINC000286143826 834759200 /nfs/dbraw/zinc/75/92/00/834759200.db2.gz ZBINFIMDOWOJRE-GUYCJALGSA-N 0 0 378.325 3.664 50 30 GHEARN O=S(=O)(NN=C1C[C@@H](c2ccccc2)Oc2ccccc21)c1ccccc1 ZINC000013143545 836168165 /nfs/dbraw/zinc/16/81/65/836168165.db2.gz VBUXUIBABREPPX-NRFANRHFSA-N 0 0 378.453 3.893 50 30 GHEARN C=CCOc1ccccc1CN1CC[N@@H+](Cc2ccccc2C)[C@H](CCO)C1 ZINC000104401411 841559239 /nfs/dbraw/zinc/55/92/39/841559239.db2.gz UGHUCHALUPHRKV-HSZRJFAPSA-N 0 0 380.532 3.629 50 30 GHEARN C[C@H]1CCCN(c2cc(C(=O)N[C@H]3CC[C@@H](C(=O)N4CCCCC4)C3)ccn2)C1 ZINC000329756039 841586877 /nfs/dbraw/zinc/58/68/77/841586877.db2.gz YLWCRAFBSVLCDK-SXLOBPIMSA-N 0 0 398.551 3.804 50 30 GHEARN C=C(Cl)CNC(=O)CC/C(C)=C\Cc1c(O)c2c(c(C)c1OC)COC2=O ZINC000888105360 842660573 /nfs/dbraw/zinc/66/05/73/842660573.db2.gz LGFFONSZPDWVTE-WZUFQYTHSA-N 0 0 393.867 3.517 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl ZINC000002633851 861448068 /nfs/dbraw/zinc/44/80/68/861448068.db2.gz GUAHJHYOBDRGBO-UHFFFAOYSA-N 0 0 384.606 3.709 50 30 GHEARN C=CCN(CC=C)C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O ZINC000002642409 861459577 /nfs/dbraw/zinc/45/95/77/861459577.db2.gz GFOCOXXAPIIZKH-UHFFFAOYSA-N 0 0 379.485 3.634 50 30 GHEARN Cc1csc([C@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@H]32)n1 ZINC000230101480 862129239 /nfs/dbraw/zinc/12/92/39/862129239.db2.gz LGJDYISNVARYCT-RXVVDRJESA-N 0 0 375.501 3.932 50 30 GHEARN CC(C)(C)OC(=O)[C@@H]1[C@@H](c2cccnc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N21 ZINC000230222441 862194805 /nfs/dbraw/zinc/19/48/05/862194805.db2.gz CAOIZBKAXGNOGO-HBMCJLEFSA-N 0 0 398.466 3.825 50 30 GHEARN N#Cc1ccc(COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 ZINC000003257258 862287104 /nfs/dbraw/zinc/28/71/04/862287104.db2.gz QIJVNGQLQHYXBF-IBGZPJMESA-N 0 0 390.464 3.704 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)C(c1ccccc1)c1ccccc1 ZINC000003275440 862301086 /nfs/dbraw/zinc/30/10/86/862301086.db2.gz WQHFQRYXZWVZBR-UHFFFAOYSA-N 0 0 376.437 3.934 50 30 GHEARN O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCCSC1=Nc1ccccc1 ZINC000254489078 852307833 /nfs/dbraw/zinc/30/78/33/852307833.db2.gz WLFVVFBWMBBMTI-UHFFFAOYSA-N 0 0 393.468 3.607 50 30 GHEARN C=CCN1C(=O)N[C@@H](c2ccc(Br)cc2)C(C(=O)OCC)=C1C ZINC000003418956 862395581 /nfs/dbraw/zinc/39/55/81/862395581.db2.gz FWABOIKKXGICPK-HNNXBMFYSA-N 0 0 379.254 3.539 50 30 GHEARN Cc1sc2[nH]c([C@@]3(C#N)Cc4ccccc4N4CCC[C@@H]43)nc(=O)c2c1C ZINC000003426144 862400047 /nfs/dbraw/zinc/40/00/47/862400047.db2.gz HJMLXKFSFDRMEZ-IIBYNOLFSA-N 0 0 376.485 3.588 50 30 GHEARN COc1ccccc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003430670 862407447 /nfs/dbraw/zinc/40/74/47/862407447.db2.gz GPGXGFGTZXGNME-UHFFFAOYSA-N 0 0 382.470 3.963 50 30 GHEARN CNc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000008175165 856036378 /nfs/dbraw/zinc/03/63/78/856036378.db2.gz BDFZGOJXLTYDPE-VIFPVBQESA-N 0 0 393.563 3.901 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 ZINC000007927215 856128359 /nfs/dbraw/zinc/12/83/59/856128359.db2.gz CAZMSDNJEBNGKO-INIZCTEOSA-N 0 0 389.908 3.893 50 30 GHEARN N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccc(F)cc1 ZINC000008649681 856310606 /nfs/dbraw/zinc/31/06/06/856310606.db2.gz RXRDKKNXAIGSNQ-UHFFFAOYSA-N 0 0 393.418 3.730 50 30 GHEARN CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N(C)c2ccccc2)nc1C ZINC000008776650 856359905 /nfs/dbraw/zinc/35/99/05/856359905.db2.gz LWOLTVRROSTSKC-CQSZACIVSA-N 0 0 383.473 3.582 50 30 GHEARN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(N)=O)n2)cc1 ZINC000008843601 856383118 /nfs/dbraw/zinc/38/31/18/856383118.db2.gz BHWJZGIRHPPVNA-UHFFFAOYSA-N 0 0 381.379 3.615 50 30 GHEARN N#Cc1ccsc1NC(=O)CCN1CCO[C@H](c2ccc(Cl)cc2)C1 ZINC000040154701 856684772 /nfs/dbraw/zinc/68/47/72/856684772.db2.gz QNKXQGATFXZEPB-INIZCTEOSA-N 0 0 375.881 3.675 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3F)C2)cc1 ZINC000009087195 856764784 /nfs/dbraw/zinc/76/47/84/856764784.db2.gz RTKCHLOIFWVOBU-SZNDQCEHSA-N 0 0 390.418 3.842 50 30 GHEARN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1cccc(Cl)c1 ZINC000002365164 856776688 /nfs/dbraw/zinc/77/66/88/856776688.db2.gz ITBOVSZBQYWSAI-CQSZACIVSA-N 0 0 378.240 3.975 50 30 GHEARN N#C[C@H](C(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(C(F)(F)F)cn1 ZINC000041556431 857224963 /nfs/dbraw/zinc/22/49/63/857224963.db2.gz MOYUWYNJGZHPPC-NSHDSACASA-N 0 0 377.347 3.635 50 30 GHEARN C=CCn1c(=O)c2sccc2nc1SCC(=O)Nc1cccc(F)c1 ZINC000009690769 857310378 /nfs/dbraw/zinc/31/03/78/857310378.db2.gz WOTNJUKLUCBIPJ-UHFFFAOYSA-N 0 0 375.450 3.514 50 30 GHEARN CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cccc(OC)c1 ZINC000009095789 857476667 /nfs/dbraw/zinc/47/66/67/857476667.db2.gz XGENGVRDJDTVIC-UHFFFAOYSA-N 0 0 378.457 3.820 50 30 GHEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000012438244 859308636 /nfs/dbraw/zinc/30/86/36/859308636.db2.gz HYCFNKMHCQYCBC-XVZOTVTFSA-N 0 0 392.527 3.738 50 30 GHEARN CN1NC(C(=O)N=C2C=C(C(F)(F)F)C=CC2=NC2CCCCC2)=CCC1=O ZINC000606346770 859834822 /nfs/dbraw/zinc/83/48/22/859834822.db2.gz BQRUCFAKDWSROR-VXACTBIYSA-N 0 0 394.397 3.520 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000002219362 883087000 /nfs/dbraw/zinc/08/70/00/883087000.db2.gz NHBUHMQPMQFPJT-XXMOOFAISA-N 0 0 380.517 3.915 50 30 GHEARN COc1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1OC ZINC000102353648 892844216 /nfs/dbraw/zinc/84/42/16/892844216.db2.gz HDHLBOWQQIFEDE-DEDYPNTBSA-N 0 0 395.455 3.741 50 30 GHEARN Cc1cc(NCc2ccc(-n3ccnc3)nc2)n2c3ccccc3nc2c1C#N ZINC000012630120 898974740 /nfs/dbraw/zinc/97/47/40/898974740.db2.gz VJUBNTPINQMWEW-UHFFFAOYSA-N 0 0 379.427 3.860 50 30 GHEARN COCCCCN1C(=O)[C@H](Oc2ccc(C)cc2C)[C@@H]1c1ccc(C#N)cc1 ZINC000058157177 900906921 /nfs/dbraw/zinc/90/69/21/900906921.db2.gz PBCORXPKOBXWSJ-FCHUYYIVSA-N 0 0 378.472 3.933 50 30 GHEARN Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCC#N)cc1 ZINC000004516002 901407600 /nfs/dbraw/zinc/40/76/00/901407600.db2.gz LFWKXQBLCCYZLZ-MHWRWJLKSA-N 0 0 377.425 3.724 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@H](c3cccc(C(F)(F)F)c3)C2)N=N1 ZINC000952880832 904637610 /nfs/dbraw/zinc/63/76/10/904637610.db2.gz MBMOBXXOZQSPKA-INIZCTEOSA-N 0 0 379.382 3.961 50 30 GHEARN COc1ccccc1C1CCN(C(=O)c2cccc(C#CC(C)(C)O)c2)CC1 ZINC000952987794 904674366 /nfs/dbraw/zinc/67/43/66/904674366.db2.gz OIKRJCJRDNYEIB-UHFFFAOYSA-N 0 0 377.484 3.837 50 30 GHEARN O[C@@]1(c2ccc(OC(F)F)cc2)CSC(=Nc2cccnc2)N1C1CC1 ZINC000254291600 916460229 /nfs/dbraw/zinc/46/02/29/916460229.db2.gz XOWCQYKBGSEVFU-GOSISDBHSA-N 0 0 377.416 3.727 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1 ZINC000254404789 916667116 /nfs/dbraw/zinc/66/71/16/916667116.db2.gz LHHJBWDKBUJYIC-GOSISDBHSA-N 0 0 395.484 3.842 50 30 GHEARN CC[C@@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2cccs2)C1=O ZINC000254441801 916716327 /nfs/dbraw/zinc/71/63/27/916716327.db2.gz CFNQXTQEHZFPOS-HXUWFJFHSA-N 0 0 393.472 3.655 50 30 GHEARN CC[C@@]1(C)NC(=O)N(N=Cc2c(C)nn(-c3cccc(Cl)c3)c2Cl)C1=O ZINC000254579657 916831920 /nfs/dbraw/zinc/83/19/20/916831920.db2.gz ZCXCDVGTBFUPHT-QGZVFWFLSA-N 0 0 394.262 3.542 50 30 GHEARN COc1ccc(NC(=O)COc2ccc(C=NN3CCCCC3)cc2OC)cc1 ZINC000254590129 916837046 /nfs/dbraw/zinc/83/70/46/916837046.db2.gz LCFBLUQDMGTMMT-UHFFFAOYSA-N 0 0 397.475 3.541 50 30 GHEARN S=C1N=NC(c2ccccc2Cl)N1N=Cc1ccc(N2CCOCC2)cc1 ZINC000254371700 1021175622 /nfs/dbraw/zinc/17/56/22/1021175622.db2.gz WPLNOENLNCPAED-UHFFFAOYSA-N 0 0 399.907 3.606 50 30 GHEARN CC(C)C(=O)N1CCC[C@H](n2ccnc2-c2ccc(C#CC(C)(C)O)s2)C1 ZINC000077303371 209113847 /nfs/dbraw/zinc/11/38/47/209113847.db2.gz RKNJTCJGWCBAOU-INIZCTEOSA-N 0 0 385.533 3.554 50 30 GHEARN C=CCOc1ccccc1CN1c2c(cc(C)cc2C)[C@@](O)(CC(C)=O)C1=O ZINC000004988037 206229143 /nfs/dbraw/zinc/22/91/43/206229143.db2.gz ZUFCQEBQUYPJRR-QHCPKHFHSA-N 0 0 379.456 3.582 50 30 GHEARN C=CCc1cc(Cl)ccc1OCCOCCC(C(=O)OCC)C(=O)OCC ZINC000004845538 206228831 /nfs/dbraw/zinc/22/88/31/206228831.db2.gz CTZGHJHFYRBBPT-UHFFFAOYSA-N 0 0 398.883 3.596 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1cccnc1 ZINC000008471498 206244653 /nfs/dbraw/zinc/24/46/53/206244653.db2.gz YTBVJSVKEJYDDV-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=C(C)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O ZINC000011392619 206245597 /nfs/dbraw/zinc/24/55/97/206245597.db2.gz WVOUXNSYZNGGFT-UHFFFAOYSA-N 0 0 382.869 3.554 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)OC3)cc1 ZINC000035143151 206257276 /nfs/dbraw/zinc/25/72/76/206257276.db2.gz IXLQCQOILWTYEI-GOSISDBHSA-N 0 0 379.387 3.722 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OCC)c1O ZINC000014009433 206247440 /nfs/dbraw/zinc/24/74/40/206247440.db2.gz PCCISALKRCPCJZ-WOJGMQOQSA-N 0 0 396.418 3.751 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000000682062 206248205 /nfs/dbraw/zinc/24/82/05/206248205.db2.gz ZLZYGKWNEWPCPX-CPNJWEJPSA-N 0 0 392.455 3.915 50 30 GHEARN C=CCOC(=O)c1c(N)n(CCCOCCCC)c2nc3ccccc3nc21 ZINC000002371458 206249737 /nfs/dbraw/zinc/24/97/37/206249737.db2.gz HIWLRPPCYBUAKQ-UHFFFAOYSA-N 0 0 382.464 3.716 50 30 GHEARN COc1cc(/C=C2\Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc(OC)c1OC ZINC000012858145 206295605 /nfs/dbraw/zinc/29/56/05/206295605.db2.gz OFBJXDSKTCUORF-IUXPMGMMSA-N 0 0 398.411 3.890 50 30 biogenic GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000009014543 206306989 /nfs/dbraw/zinc/30/69/89/206306989.db2.gz HJJBJAIOOMSONK-LJQANCHMSA-N 0 0 381.428 3.779 50 30 GHEARN Cc1sc2nc(C)n(/N=C/c3cc(Br)ccc3O)c(=O)c2c1C ZINC000000799888 206323330 /nfs/dbraw/zinc/32/33/30/206323330.db2.gz OQQCESQDLZRCMS-CNHKJKLMSA-N 0 0 392.278 3.734 50 30 GHEARN COc1ccccc1[C@H]1C(=C(C)O)C(=O)C(=O)N1c1nc2ccccc2s1 ZINC000000849073 206327545 /nfs/dbraw/zinc/32/75/45/206327545.db2.gz YYCLVRWXZGBNJM-KRWDZBQOSA-N 0 0 380.425 3.794 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000001019489 206342501 /nfs/dbraw/zinc/34/25/01/206342501.db2.gz DRTFUKZFEVUWTL-PBHICJAKSA-N 0 0 387.432 3.645 50 30 GHEARN CCNC(=O)[C@@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001441001 206381430 /nfs/dbraw/zinc/38/14/30/206381430.db2.gz LJHUGUHRLLFLRU-BAOKRACBSA-N 0 0 391.493 3.545 50 30 GHEARN CCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)cc(C)c1O ZINC000001237202 206370807 /nfs/dbraw/zinc/37/08/07/206370807.db2.gz ODZYPXIYMMUOQN-KEBDBYFISA-N 0 0 386.249 3.618 50 30 GHEARN C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002306800 206408914 /nfs/dbraw/zinc/40/89/14/206408914.db2.gz XOUWMMDJOYRBEO-GFCCVEGCSA-N 0 0 393.468 3.512 50 30 aggregator GHEARN CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000004075315 206501961 /nfs/dbraw/zinc/50/19/61/206501961.db2.gz SNISJZQNSCVXPO-IBGZPJMESA-N 0 0 395.409 3.966 50 30 GHEARN O=C(/C=C/c1cc2c(cc1Br)OCO2)c1ccc2c(c1)OCCO2 ZINC000004832382 206558681 /nfs/dbraw/zinc/55/86/81/206558681.db2.gz IUXDBAXTDJGVTE-HNQUOIGGSA-N 0 0 389.201 3.845 50 30 GHEARN CC(=O)N(c1ccc(F)cc1)C1=C(N2CCCC2)C(=O)c2ccccc2C1=O ZINC000005726114 206626742 /nfs/dbraw/zinc/62/67/42/206626742.db2.gz OWLGSLXZNCTBJF-UHFFFAOYSA-N 0 0 378.403 3.565 50 30 GHEARN N#Cc1ccc(NC(=O)Cn2nc(-c3cccs3)c3ccccc3c2=O)cc1 ZINC000007023881 206700560 /nfs/dbraw/zinc/70/05/60/206700560.db2.gz USOIJJUVDUHPNC-UHFFFAOYSA-N 0 0 386.436 3.635 50 30 GHEARN COc1cc2c(cc1/C=C1/S/C(=N\c3cc(C)cc(C)c3)NC1=O)OCO2 ZINC000013881348 207004491 /nfs/dbraw/zinc/00/44/91/207004491.db2.gz UFBMSMZDAJBFCQ-QGMBQPNBSA-N 0 0 382.441 3.932 50 30 GHEARN CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@](C)(C#N)C(C)C)c(Cl)c1 ZINC000014242509 207017558 /nfs/dbraw/zinc/01/75/58/207017558.db2.gz JVKATGOBYRAYJF-QGZVFWFLSA-N 0 0 387.263 3.603 50 30 GHEARN Cn1c(SCc2ccccc2C#N)nnc1-c1ccc2c(c1)OCCCO2 ZINC000015867243 207065951 /nfs/dbraw/zinc/06/59/51/207065951.db2.gz ZDTHCNMELYLDGG-UHFFFAOYSA-N 0 0 378.457 3.807 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200641 207095093 /nfs/dbraw/zinc/09/50/93/207095093.db2.gz BTHWJZMYYVXPRQ-DIFFPNOSSA-N 0 0 397.891 3.991 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000019089060 207103461 /nfs/dbraw/zinc/10/34/61/207103461.db2.gz ISMLOQJFUYBSTC-GOSISDBHSA-N 0 0 383.444 3.802 50 30 GHEARN CCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(OCC)cc3)c2c1N ZINC000020102699 207177256 /nfs/dbraw/zinc/17/72/56/207177256.db2.gz DEHLZIXUGKSMAH-UHFFFAOYSA-N 0 0 382.445 3.575 50 30 GHEARN Cc1cc2c(oc(=O)n2C2CCN(C(=O)c3ccc(C#N)cc3)CC2)c(C)c1 ZINC000022629789 207258678 /nfs/dbraw/zinc/25/86/78/207258678.db2.gz ABBHTNCTGPBFAH-UHFFFAOYSA-N 0 0 375.428 3.560 50 30 GHEARN N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 ZINC000023865200 207284845 /nfs/dbraw/zinc/28/48/45/207284845.db2.gz PSWMMRRDKGNSEO-MDZDMXLPSA-N 0 0 388.496 3.526 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000027794072 207332091 /nfs/dbraw/zinc/33/20/91/207332091.db2.gz SUUHCLVERVDYIK-CQSZACIVSA-N 0 0 386.502 3.822 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)Cc1ccccc1Cl ZINC000040112033 207341299 /nfs/dbraw/zinc/34/12/99/207341299.db2.gz QFZAEWJSSLYFMD-CYBMUJFWSA-N 0 0 395.894 3.551 50 30 GHEARN COc1ccccc1NC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCC2 ZINC000032092258 207390608 /nfs/dbraw/zinc/39/06/08/207390608.db2.gz LAVFUICZFXYPRL-UHFFFAOYSA-N 0 0 379.460 3.667 50 30 GHEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)CCCc1ccc(Cl)c(Cl)c1 ZINC000095451143 208183158 /nfs/dbraw/zinc/18/31/58/208183158.db2.gz FGZSZYVMBUNLLR-UHFFFAOYSA-N 0 0 394.306 3.584 50 30 GHEARN COC(=O)C(C)(C)[C@@H]1CCCN(C(=O)CCCCOc2cccc(C#N)c2)C1 ZINC000095458872 208186578 /nfs/dbraw/zinc/18/65/78/208186578.db2.gz LMWDXOXCGAOZFF-GOSISDBHSA-N 0 0 386.492 3.545 50 30 GHEARN CC(C)(C)c1ccc(CN2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)cc1 ZINC000096148901 208273722 /nfs/dbraw/zinc/27/37/22/208273722.db2.gz YXTDOBAYHHNNKA-UHFFFAOYSA-N 0 0 377.492 3.600 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231741 208390489 /nfs/dbraw/zinc/39/04/89/208390489.db2.gz MEPJWVQSIOHYKN-GROYHEBESA-N 0 0 398.802 3.856 50 30 GHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(C)cc2)C(=S)SC1(C)C ZINC000004794995 208546072 /nfs/dbraw/zinc/54/60/72/208546072.db2.gz ALYHJNJFVGBSPQ-SLDJAQPHSA-N 0 0 394.566 3.968 50 30 GHEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(Br)cc1 ZINC000004867460 208720680 /nfs/dbraw/zinc/72/06/80/208720680.db2.gz ZXZYJBRWBYRYMG-UHFFFAOYSA-N 0 0 375.222 3.737 50 30 GHEARN Cc1cc(N2CCN(C(=O)c3ccccc3)CC2)n2c3ccccc3nc2c1C#N ZINC000024949869 208870384 /nfs/dbraw/zinc/87/03/84/208870384.db2.gz MMBGMWIRSDKECL-UHFFFAOYSA-N 0 0 395.466 3.630 50 30 GHEARN N#Cc1ccc(N2CCC3(C[C@H]3c3nnc(-c4cccc(F)c4)o3)CC2)nc1 ZINC000071890499 136166815 /nfs/dbraw/zinc/16/68/15/136166815.db2.gz HSOUOEYIQQLPAX-KRWDZBQOSA-N 0 0 375.407 3.916 50 30 GHEARN C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@@H]2CCOC2)c(OC)c1 ZINC000015007048 518692246 /nfs/dbraw/zinc/69/22/46/518692246.db2.gz MORVBQUUCZEGPN-HXUWFJFHSA-N 0 0 396.487 3.753 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCc1nc2ccccc2[nH]1 ZINC000055098933 518799422 /nfs/dbraw/zinc/79/94/22/518799422.db2.gz AMDUJDYOECASBW-UHFFFAOYSA-N 0 0 387.443 3.760 50 30 GHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4cccs4)on3)cc21 ZINC000032593400 518836152 /nfs/dbraw/zinc/83/61/52/518836152.db2.gz OQAOTFHWWVZRNQ-UHFFFAOYSA-N 0 0 381.413 3.567 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2)cc1OC ZINC000005429428 519012608 /nfs/dbraw/zinc/01/26/08/519012608.db2.gz BEHCXEAHNNIFAI-XYOKQWHBSA-N 0 0 381.428 3.764 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)NCc3nc4sccn4c32)cc1CC=C ZINC000065506291 519048789 /nfs/dbraw/zinc/04/87/89/519048789.db2.gz OXBQFLLXBRKLNK-MRXNPFEDSA-N 0 0 379.485 3.841 50 30 GHEARN C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000028662492 519076230 /nfs/dbraw/zinc/07/62/30/519076230.db2.gz GERANZXIJWJMEW-UHFFFAOYSA-N 0 0 396.871 3.798 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1C)C(C(=O)OCC)=C(C)N2 ZINC000009569614 519080546 /nfs/dbraw/zinc/08/05/46/519080546.db2.gz TYWBKMRYCXBOQP-INIZCTEOSA-N 0 0 397.500 3.751 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cccnc1 ZINC000002359504 519210885 /nfs/dbraw/zinc/21/08/85/519210885.db2.gz XXOOHOBMJNADCW-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccccn1 ZINC000006699860 519215929 /nfs/dbraw/zinc/21/59/29/519215929.db2.gz AASRMLIWBPDWSV-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1-c1ccccc1 ZINC000004285580 519234022 /nfs/dbraw/zinc/23/40/22/519234022.db2.gz WOABLQDZQQYILH-UHFFFAOYSA-N 0 0 379.441 3.835 50 30 GHEARN C=CCn1c(SCc2ncc(Cl)n2C)nnc1-c1ccccc1OC ZINC000018032424 519247861 /nfs/dbraw/zinc/24/78/61/519247861.db2.gz AMTHCLOOXPJIJF-UHFFFAOYSA-N 0 0 375.885 3.819 50 30 GHEARN CC1(C)CC(NCCc2ccccc2)=CC(=O)[C@@H]1C(=O)NCCc1ccccc1 ZINC000000641785 520284858 /nfs/dbraw/zinc/28/48/58/520284858.db2.gz FBETWEQAMXPHTR-HSZRJFAPSA-N 0 0 390.527 3.677 50 30 GHEARN CCCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2cccc(OC)c2)S1 ZINC000005546191 520471457 /nfs/dbraw/zinc/47/14/57/520471457.db2.gz UATJWLZIIPSNIN-KWJZBXMYSA-N 0 0 397.500 3.648 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102514248 520557971 /nfs/dbraw/zinc/55/79/71/520557971.db2.gz XAIIMXFNWFSLCT-SELCWUDQSA-N 0 0 380.400 3.817 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC ZINC000102494383 520558029 /nfs/dbraw/zinc/55/80/29/520558029.db2.gz FJYBCWDKODRYGV-YDJIHCHBSA-N 0 0 395.455 3.926 50 30 GHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@H](C)C2 ZINC000096920182 520789625 /nfs/dbraw/zinc/78/96/25/520789625.db2.gz WYWOYHWDBRIYGH-RYWCDNDXSA-N 0 0 379.412 3.636 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000020027243 520805988 /nfs/dbraw/zinc/80/59/88/520805988.db2.gz XETMVYYHGYGKML-NRFANRHFSA-N 0 0 377.419 3.827 50 30 GHEARN CCN(CC)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000005155907 520880468 /nfs/dbraw/zinc/88/04/68/520880468.db2.gz OVVXTTDGCCCFCJ-CXUHLZMHSA-N 0 0 386.517 3.679 50 30 GHEARN CCOC(=O)N1C/C(=C/c2ccc(O)cc2)C(=O)/C(=C\c2ccc(O)cc2)C1 ZINC000096766676 520922032 /nfs/dbraw/zinc/92/20/32/520922032.db2.gz KCLWDCUYGKIBLQ-WHYMJUELSA-N 0 0 379.412 3.606 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000141309028 521091444 /nfs/dbraw/zinc/09/14/44/521091444.db2.gz NCCZHVZRRIMXQV-KMQSCTNJSA-N 0 0 397.858 3.603 50 30 GHEARN CCOc1cccc(/C=N/NS(=O)(=O)c2ccc([C@H](C)CC)cc2)c1O ZINC000017076984 521318006 /nfs/dbraw/zinc/31/80/06/521318006.db2.gz OYHNXAROIBWTQM-GNUZOCDUSA-N 0 0 376.478 3.617 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N/c1ccccc1 ZINC000103440978 521529286 /nfs/dbraw/zinc/52/92/86/521529286.db2.gz BNVLEFPCENDIEC-QCLNCQLRSA-N 0 0 395.484 3.869 50 30 GHEARN COc1cc(/C=N\NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 ZINC000033735541 522008574 /nfs/dbraw/zinc/00/85/74/522008574.db2.gz YFMIVLUTVPHAPD-JCMHNJIXSA-N 0 0 396.468 3.587 50 30 GHEARN COc1cc(Br)cc(CN=NC(=S)Nc2ccccc2)c1O ZINC000083312457 522027946 /nfs/dbraw/zinc/02/79/46/522027946.db2.gz DYJYZJWQAJGFTB-MFOYZWKCSA-N 0 0 380.267 3.895 50 30 GHEARN N#CCCN(C(=O)COC(=O)/C=C/c1ccc2ccccc2n1)c1ccccc1 ZINC000004895260 534632052 /nfs/dbraw/zinc/63/20/52/534632052.db2.gz SYNUFUOUYASMNF-BUHFOSPRSA-N 0 0 385.423 3.738 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000027533397 522893534 /nfs/dbraw/zinc/89/35/34/522893534.db2.gz IPFLSNNLGQYQIY-ACJLOTCBSA-N 0 0 381.453 3.606 50 30 GHEARN COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccccc2)C1=O ZINC000036257567 522895776 /nfs/dbraw/zinc/89/57/76/522895776.db2.gz MKHXDACLRHUMGO-GZTJUZNOSA-N 0 0 397.452 3.857 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(F)c1 ZINC000102801172 523272940 /nfs/dbraw/zinc/27/29/40/523272940.db2.gz KYCDPNWRRZWGBT-LFVOPCPISA-N 0 0 383.419 3.592 50 30 GHEARN COc1ccc(Br)cc1/C=C1\Oc2cc(OC(C)=O)ccc2C1=O ZINC000013770178 523490068 /nfs/dbraw/zinc/49/00/68/523490068.db2.gz APDHZDOEVQHDDO-IUXPMGMMSA-N 0 0 389.201 3.999 50 30 GHEARN COc1ccc(C(=O)C[C@@H](C#N)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000002119117 523591444 /nfs/dbraw/zinc/59/14/44/523591444.db2.gz NEPBDEDAABKOQS-HNNXBMFYSA-N 0 0 385.416 3.610 50 30 biogenic GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(O)c1 ZINC000101315622 523669698 /nfs/dbraw/zinc/66/96/98/523669698.db2.gz ACTWUIQIPUOVDZ-OACQNMCBSA-N 0 0 378.428 3.623 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1-c1ccccc1 ZINC000003262292 524035339 /nfs/dbraw/zinc/03/53/39/524035339.db2.gz RTZIDZCIHLZUSS-CPNJWEJPSA-N 0 0 391.500 3.635 50 30 GHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000102683874 524107449 /nfs/dbraw/zinc/10/74/49/524107449.db2.gz QNNXJGVOSXPZJY-WMZOPIPTSA-N 0 0 391.519 3.922 50 30 GHEARN Cc1ccc(C2(c3ccc(C)c(O)c3)OS(=O)(=O)c3ccccc32)cc1O ZINC000098074334 524228652 /nfs/dbraw/zinc/22/86/52/524228652.db2.gz SHCNHPJTHFRBEZ-UHFFFAOYSA-N 0 0 382.437 3.725 50 30 GHEARN C[C@@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611371 524231023 /nfs/dbraw/zinc/23/10/23/524231023.db2.gz UKJAQMZQDMSSSC-YYLUKMIBSA-N 0 0 393.439 3.969 50 30 biogenic GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc3c(s2)CCC3)c1 ZINC000004462233 524407277 /nfs/dbraw/zinc/40/72/77/524407277.db2.gz AVYGNJXUIIWEQZ-UHFFFAOYSA-N 0 0 382.485 3.957 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 ZINC000102858651 524744532 /nfs/dbraw/zinc/74/45/32/524744532.db2.gz FPTRVBCZHXFQAF-SELCWUDQSA-N 0 0 392.436 3.778 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1 ZINC000017138366 526023826 /nfs/dbraw/zinc/02/38/26/526023826.db2.gz YIMFZMAWOPBJJJ-HXUWFJFHSA-N 0 0 385.423 3.564 50 30 GHEARN CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(O)cc1 ZINC000033615758 526213059 /nfs/dbraw/zinc/21/30/59/526213059.db2.gz MPRKSJBINFVNCF-CQSZACIVSA-N 0 0 382.489 3.687 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000033294772 526390016 /nfs/dbraw/zinc/39/00/16/526390016.db2.gz RZBONVFTQSIPER-HOOMGSECSA-N 0 0 398.509 3.842 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)CCCCC1 ZINC000004767104 526437650 /nfs/dbraw/zinc/43/76/50/526437650.db2.gz MMSNHAQHYPBJIN-UHFFFAOYSA-N 0 0 390.654 3.541 50 30 GHEARN O=C1C[C@@H](c2cccc(Br)c2)C2=C(O1)C(=O)c1ccccc1C2=O ZINC000101602293 527023490 /nfs/dbraw/zinc/02/34/90/527023490.db2.gz LJXCEQGNIJVVTO-AWEZNQCLSA-N 0 0 383.197 3.813 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C\c1ccccn1 ZINC000068736436 527135228 /nfs/dbraw/zinc/13/52/28/527135228.db2.gz FEJFCLZMVSXFJF-RGEXLXHISA-N 0 0 376.437 3.510 50 30 GHEARN O=c1oc2ccccc2cc1-c1csc(N=NCc2cccc([N+](=O)[O-])c2)n1 ZINC000017138037 527499254 /nfs/dbraw/zinc/49/92/54/527499254.db2.gz QTDIHIWIWBLSDI-JMIUGGIZSA-N 0 0 392.396 3.693 50 30 GHEARN Cc1nn(-c2ccccn2)c2c1C(=O)C(=CNc1cccc([N+](=O)[O-])c1)CC2 ZINC000027573150 527566933 /nfs/dbraw/zinc/56/69/33/527566933.db2.gz WDHNMOSSEZQOMA-OWBHPGMISA-N 0 0 375.388 3.609 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000015225494 527619064 /nfs/dbraw/zinc/61/90/64/527619064.db2.gz NCUTVEVIPULPGK-UHFFFAOYSA-N 0 0 391.496 3.678 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(OC)cc2)cc1 ZINC000046130917 570211652 /nfs/dbraw/zinc/21/16/52/570211652.db2.gz KAUYHBSSWKEMIT-HXUWFJFHSA-N 0 0 381.476 3.635 50 30 GHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000019761565 570216835 /nfs/dbraw/zinc/21/68/35/570216835.db2.gz YLJRBQBIFBEZFN-XOBRGWDASA-N 0 0 385.435 3.516 50 30 GHEARN Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1 ZINC000011882072 570234096 /nfs/dbraw/zinc/23/40/96/570234096.db2.gz OBNFAHZKOGTWNU-QFIPXVFZSA-N 0 0 386.495 3.922 50 30 GHEARN C=C(C)CNC(=O)c1cccc(-n2nc(-c3nnc(C)o3)cc2C(C)(C)C)c1 ZINC000023317205 570241352 /nfs/dbraw/zinc/24/13/52/570241352.db2.gz YCQVMXPZJARQEE-UHFFFAOYSA-N 0 0 379.464 3.834 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000002677508 570274702 /nfs/dbraw/zinc/27/47/02/570274702.db2.gz TXNJBFRWCJUQFH-UHFFFAOYSA-N 0 0 385.445 3.703 50 30 GHEARN Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000012901973 570288943 /nfs/dbraw/zinc/28/89/43/570288943.db2.gz HWPAKSOCJXPQPW-SFHVURJKSA-N 0 0 388.471 3.787 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCC)cc1 ZINC000002561690 570290901 /nfs/dbraw/zinc/29/09/01/570290901.db2.gz LUGMHHFDAFMFQG-QGZVFWFLSA-N 0 0 385.460 3.576 50 30 GHEARN Cc1oc(NC(=O)COC(=O)c2ccc(SC(F)F)cc2)c(C#N)c1C ZINC000010769685 570293503 /nfs/dbraw/zinc/29/35/03/570293503.db2.gz RGPWAAMCGLSGBB-UHFFFAOYSA-N 0 0 380.372 3.878 50 30 GHEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000003226934 570299737 /nfs/dbraw/zinc/29/97/37/570299737.db2.gz AKTWZYPOYMQSMS-UHFFFAOYSA-N 0 0 395.864 3.517 50 30 GHEARN C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)cc4)cc3c2C1 ZINC000032945377 570301872 /nfs/dbraw/zinc/30/18/72/570301872.db2.gz FDNQJXFSOMHVLZ-AWEZNQCLSA-N 0 0 387.439 3.960 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccccc1F ZINC000002843813 570307358 /nfs/dbraw/zinc/30/73/58/570307358.db2.gz SHPJEAWNLKKNJO-ZUOKHONESA-N 0 0 381.403 3.953 50 30 GHEARN COc1ccc(-c2n[nH]c(C)c2NC(=O)Nc2cccc(C#N)c2)cc1OC ZINC000034796562 570338105 /nfs/dbraw/zinc/33/81/05/570338105.db2.gz BUWJGNGESWZPJO-UHFFFAOYSA-N 0 0 377.404 3.918 50 30 GHEARN N=C(NOC(=O)C(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004905762 570362483 /nfs/dbraw/zinc/36/24/83/570362483.db2.gz LIKNCXQJSAJBET-UHFFFAOYSA-N 0 0 375.384 3.590 50 30 GHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000004502359 570379675 /nfs/dbraw/zinc/37/96/75/570379675.db2.gz VPZCMALSGWXYSO-VBKZILBWSA-N 0 0 376.416 3.604 50 30 GHEARN Fc1ccc(Nc2nc(=NN=Cc3ccco3)nc(N3CCCCC3)[nH]2)cc1 ZINC000004535521 570382302 /nfs/dbraw/zinc/38/23/02/570382302.db2.gz ANDCOOMDDOLLRM-FYJGNVAPSA-N 0 0 381.415 3.784 50 30 GHEARN COc1ccc(CCC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1 ZINC000090610467 570385853 /nfs/dbraw/zinc/38/58/53/570385853.db2.gz AHHHYASPZTZAED-UHFFFAOYSA-N 0 0 391.389 3.845 50 30 GHEARN C=CCSC1=N/C(=C\c2ccc(I)o2)C(=O)S1 ZINC000004845277 570411533 /nfs/dbraw/zinc/41/15/33/570411533.db2.gz CPIXCKPWYCXYHT-VURMDHGXSA-N 0 0 377.228 3.774 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004952473 570419449 /nfs/dbraw/zinc/41/94/49/570419449.db2.gz XNUQHZGUADFLDM-OAQYLSRUSA-N 0 0 388.471 3.719 50 30 GHEARN N#Cc1ccc(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 ZINC000005129751 570422575 /nfs/dbraw/zinc/42/25/75/570422575.db2.gz LSRGRERCKUKZSH-QGZVFWFLSA-N 0 0 377.469 3.739 50 30 GHEARN CCN1C(=O)/C(=C\c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S ZINC000005050220 570426294 /nfs/dbraw/zinc/42/62/94/570426294.db2.gz YJOUENSLEHTJPQ-XNTDXEJSSA-N 0 0 386.477 3.824 50 30 GHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2)c2ccccc21 ZINC000001889259 570438805 /nfs/dbraw/zinc/43/88/05/570438805.db2.gz QDMIEBCPTIQYIV-HNENSFHCSA-N 0 0 390.439 3.519 50 30 GHEARN C=CCN1CC[C@@H](N(C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O ZINC000240465798 570455841 /nfs/dbraw/zinc/45/58/41/570455841.db2.gz GAHYTANOLMMSLB-QGZVFWFLSA-N 0 0 393.443 3.845 50 30 GHEARN C/C(CC(C)C)=N/NC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C ZINC000006995728 570499806 /nfs/dbraw/zinc/49/98/06/570499806.db2.gz GOHABDJUFYDGJL-ZBCMPGPASA-N 0 0 383.583 3.785 50 30 GHEARN COc1cccc(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cccc(OC)c2O)c1O ZINC000169509675 570529211 /nfs/dbraw/zinc/52/92/11/570529211.db2.gz ZKNAXCMGWQHLTL-BCJRAZNRSA-N 0 0 382.460 3.964 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4ccccc4)nn3cnc1O2 ZINC000005351173 570559276 /nfs/dbraw/zinc/55/92/76/570559276.db2.gz HBHMCAPAWFESGX-SFHVURJKSA-N 0 0 384.395 3.916 50 30 GHEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2cccc(O)c2)cc1 ZINC000011915279 570592926 /nfs/dbraw/zinc/59/29/26/570592926.db2.gz VPQDEIWGHUQAHG-LJQANCHMSA-N 0 0 381.428 3.635 50 30 GHEARN C[C@@H]1CN(C(=O)c2ccc(CNc3c(F)cc(C#N)cc3F)cc2)C[C@H](C)O1 ZINC000060320167 570630688 /nfs/dbraw/zinc/63/06/88/570630688.db2.gz SSLVLAVIFGQQIJ-OKILXGFUSA-N 0 0 385.414 3.698 50 30 GHEARN COc1cccc([C@@H]2CCN2C(=O)Nc2nnc(CCc3ccccc3)[nH]2)c1 ZINC000048187774 570656208 /nfs/dbraw/zinc/65/62/08/570656208.db2.gz PEIZITKTWFUXMM-SFHVURJKSA-N 0 0 377.448 3.591 50 30 GHEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418368 570670744 /nfs/dbraw/zinc/67/07/44/570670744.db2.gz YIKBMGUXLLVXOP-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc(F)cc1)CN(C[C@@H]1CCCO1)CO3 ZINC000012442647 570677578 /nfs/dbraw/zinc/67/75/78/570677578.db2.gz IWLXTFWFAJMSRW-OBLBUWMUSA-N 0 0 381.403 3.773 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC)ccc1Cl ZINC000025425712 570751242 /nfs/dbraw/zinc/75/12/42/570751242.db2.gz DLVORKZUMKWOMJ-UHFFFAOYSA-N 0 0 392.908 3.861 50 30 GHEARN N#C[C@@H]1N=C(c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096558658 570759065 /nfs/dbraw/zinc/75/90/65/570759065.db2.gz ISTNVTPBJJZBSK-HXUWFJFHSA-N 0 0 382.379 3.942 50 30 GHEARN Cc1sc(NC(=O)c2cc(-c3ccc(F)cc3)nc3ncnn32)c(C#N)c1C ZINC000036619424 570761370 /nfs/dbraw/zinc/76/13/70/570761370.db2.gz FCBROSSRAUYMOZ-UHFFFAOYSA-N 0 0 392.419 3.733 50 30 GHEARN CC/N=C1/S/C(=C/c2cc(OCC)c(O)cc2Br)C(=O)N1CC ZINC000005825741 570795059 /nfs/dbraw/zinc/79/50/59/570795059.db2.gz GZSFHLWVIMNVMW-XUVFPMAOSA-N 0 0 399.310 3.866 50 30 GHEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005858731 570797675 /nfs/dbraw/zinc/79/76/75/570797675.db2.gz MSOWVDMXMXMTKT-MRXNPFEDSA-N 0 0 396.516 3.868 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(F)c1 ZINC000004472950 570798450 /nfs/dbraw/zinc/79/84/50/570798450.db2.gz RFWSWBZJKUEAMF-YUCJCZDXSA-N 0 0 375.400 3.555 50 30 GHEARN N#Cc1ccc(OC(=O)C[C@@H]([N-]C(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 ZINC000005894028 570801754 /nfs/dbraw/zinc/80/17/54/570801754.db2.gz QBGUAENJBIHKNN-OAHLLOKOSA-N 0 0 396.752 3.927 50 30 GHEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 ZINC000007307017 570827870 /nfs/dbraw/zinc/82/78/70/570827870.db2.gz WZLPOGHNOHBVKT-OAHLLOKOSA-N 0 0 383.498 3.736 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)c1ccc(Cl)nc1)CCCCC2 ZINC000003246635 570840687 /nfs/dbraw/zinc/84/06/87/570840687.db2.gz WIARXGGDGVLWSP-UHFFFAOYSA-N 0 0 389.864 3.733 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2cccs2)C1=O ZINC000004699816 570843714 /nfs/dbraw/zinc/84/37/14/570843714.db2.gz OSCAFXKVRZQPRY-PKNIGNJESA-N 0 0 376.434 3.707 50 30 GHEARN N#Cc1ccccc1CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 ZINC000007485256 570850364 /nfs/dbraw/zinc/85/03/64/570850364.db2.gz JMFZITUTEIYMPU-KRWDZBQOSA-N 0 0 377.469 3.739 50 30 GHEARN CCn1c2ccc(C#N)cc2nc1NCc1cc2c(cc1OC(F)F)OCO2 ZINC000170607131 570864220 /nfs/dbraw/zinc/86/42/20/570864220.db2.gz QZFGVVGOSVXSES-UHFFFAOYSA-N 0 0 386.358 3.870 50 30 GHEARN Cc1ccc(NC2=C(C(=O)c3ccccc3)NS(=O)(=O)c3ccccc32)cc1 ZINC000004548566 570896924 /nfs/dbraw/zinc/89/69/24/570896924.db2.gz HEUHDNBCINTCAO-UHFFFAOYSA-N 0 0 390.464 3.951 50 30 GHEARN C[C@H](C(=O)Nc1ccccc1Cl)N1CCCN(c2ccccc2C#N)CC1 ZINC000052801191 570907808 /nfs/dbraw/zinc/90/78/08/570907808.db2.gz CKHVIGULLHPXKL-MRXNPFEDSA-N 0 0 382.895 3.751 50 30 GHEARN Cc1c(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)sc2cccc(F)c12 ZINC000032908441 570909024 /nfs/dbraw/zinc/90/90/24/570909024.db2.gz FECSKBWCKMIGMA-UHFFFAOYSA-N 0 0 380.448 3.578 50 30 GHEARN N#Cc1c(NC(=O)COc2ccccc2Br)sc2c1CCC2 ZINC000002500602 570928037 /nfs/dbraw/zinc/92/80/37/570928037.db2.gz TZBZXMOOGYQXJR-UHFFFAOYSA-N 0 0 377.263 3.888 50 30 GHEARN O=[N+]([O-])c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000016671655 570930380 /nfs/dbraw/zinc/93/03/80/570930380.db2.gz TVAYDYDQSCEIAL-UHFFFAOYSA-N 0 0 381.413 3.842 50 30 GHEARN Cc1ccc(-c2nc3cccnc3n2CCNC(=O)c2ccc(C#N)cc2)cc1 ZINC000046915553 570937522 /nfs/dbraw/zinc/93/75/22/570937522.db2.gz FWLUZYNDWHAJCP-UHFFFAOYSA-N 0 0 381.439 3.708 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccs1 ZINC000002381960 570947585 /nfs/dbraw/zinc/94/75/85/570947585.db2.gz GSCVTOUPEGJVMY-UHFFFAOYSA-N 0 0 399.545 3.989 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc2c(c1)OCO2 ZINC000004736409 570950625 /nfs/dbraw/zinc/95/06/25/570950625.db2.gz XJBMIYKSDNBYPH-UHFFFAOYSA-N 0 0 394.456 3.591 50 30 GHEARN Cc1cc(Oc2cccc(S(C)(=O)=O)c2)n2c3ccccc3nc2c1C#N ZINC000071955224 570959589 /nfs/dbraw/zinc/95/95/89/570959589.db2.gz XXCUSMGKBSTLSZ-UHFFFAOYSA-N 0 0 377.425 3.863 50 30 GHEARN O=S(=O)(c1ccc(N=Cc2ccc3ccccc3c2)cc1)N1CCOCC1 ZINC000252462114 570960777 /nfs/dbraw/zinc/96/07/77/570960777.db2.gz PVXJZQAKIXAVLO-UHFFFAOYSA-N 0 0 380.469 3.611 50 30 GHEARN CC(C)C(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccs1 ZINC000252611569 571015153 /nfs/dbraw/zinc/01/51/53/571015153.db2.gz ILBKJGZHWSWWQC-UHFFFAOYSA-N 0 0 387.324 3.849 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)COc2ccc3ccccc3c2)cc1Cl ZINC000007698949 571017132 /nfs/dbraw/zinc/01/71/32/571017132.db2.gz NCDCNVKIAHEUMO-UHFFFAOYSA-N 0 0 394.814 3.926 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)cc1)NC[C@@H]1CCCO1 ZINC000046132250 571024026 /nfs/dbraw/zinc/02/40/26/571024026.db2.gz CJUXPLNMHYLDNW-SFHVURJKSA-N 0 0 381.476 3.689 50 30 GHEARN COC(=O)[C@H](C)CN(Cc1ccccc1)c1nc(C(F)(F)F)ccc1C#N ZINC000084638249 571028485 /nfs/dbraw/zinc/02/84/85/571028485.db2.gz IKDJDZMKPSKEAA-CYBMUJFWSA-N 0 0 377.366 3.788 50 30 GHEARN C=C(Cl)CSc1nnc([C@@H](Cc2ccccc2)NC(=O)C(C)C)n1C ZINC000015067156 841889579 /nfs/dbraw/zinc/88/95/79/841889579.db2.gz AVBXHAXSBGLPQO-OAHLLOKOSA-N 0 0 378.929 3.716 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 ZINC000055741756 861300214 /nfs/dbraw/zinc/30/02/14/861300214.db2.gz FLAHBYGFAFTYPN-KRWDZBQOSA-N 0 0 391.471 3.980 50 30 GHEARN CC(C)(C)NS(=O)(=O)c1cc(C(=O)Nc2sccc2C#N)ccc1Cl ZINC000003165460 862228912 /nfs/dbraw/zinc/22/89/12/862228912.db2.gz HZDKFNNAVDQQTR-UHFFFAOYSA-N 0 0 397.909 3.602 50 30 GHEARN N#Cc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1 ZINC000003221095 862263604 /nfs/dbraw/zinc/26/36/04/862263604.db2.gz LQGJNSKQLAKYFA-UHFFFAOYSA-N 0 0 395.462 3.574 50 30 GHEARN CC(=O)Nc1ccc(C(C)=NOCC(=O)N2c3ccccc3CC[C@H]2C)cc1 ZINC000254735450 853681532 /nfs/dbraw/zinc/68/15/32/853681532.db2.gz FDPZAUAVICSZGL-OAHLLOKOSA-N 0 0 379.460 3.754 50 30 GHEARN N#CC1(NC(=O)CNc2cnn(-c3cccc(C(F)(F)F)c3)c2)CCCCC1 ZINC000253426958 855103618 /nfs/dbraw/zinc/10/36/18/855103618.db2.gz CESGVZZDQFYUPJ-UHFFFAOYSA-N 0 0 391.397 3.646 50 30 GHEARN Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c(C)c1 ZINC000008202781 856059919 /nfs/dbraw/zinc/05/99/19/856059919.db2.gz AFFFDTULNLVEAH-UHFFFAOYSA-N 0 0 398.894 3.646 50 30 GHEARN Cc1nnc(NC(=O)CN2CCC(Cn3c(C)nc4ccccc43)CC2)s1 ZINC000038488540 856170366 /nfs/dbraw/zinc/17/03/66/856170366.db2.gz WXYQUJXKRBTYCV-UHFFFAOYSA-N 0 0 384.509 3.505 50 30 GHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)COC(=O)c2cccs2)c1C#N ZINC000008539833 856252782 /nfs/dbraw/zinc/25/27/82/856252782.db2.gz COEGNWNEPNMAAU-UHFFFAOYSA-N 0 0 393.468 3.882 50 30 GHEARN CN1CCN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)CC1 ZINC000008654621 856311443 /nfs/dbraw/zinc/31/14/43/856311443.db2.gz MJQKPRZPCYHIGR-UHFFFAOYSA-N 0 0 398.850 3.790 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@H]1CCCO1 ZINC000008838353 856381128 /nfs/dbraw/zinc/38/11/28/856381128.db2.gz BYADVRHRLDWRHH-FZKQIMNGSA-N 0 0 399.468 3.514 50 30 GHEARN C=CCn1c(SCC(=O)N(CC)c2ccccc2)nc2ccsc2c1=O ZINC000008877595 856395242 /nfs/dbraw/zinc/39/52/42/856395242.db2.gz XAMMQKJIKCXZCK-UHFFFAOYSA-N 0 0 385.514 3.789 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O ZINC000008935519 856661567 /nfs/dbraw/zinc/66/15/67/856661567.db2.gz CMMCCIRYOZIIKF-LLVKDONJSA-N 0 0 391.543 3.503 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)Cc1cccc(Cl)c1 ZINC000040113002 856668188 /nfs/dbraw/zinc/66/81/88/856668188.db2.gz XKWPGZVOZXRSCT-ZDUSSCGKSA-N 0 0 395.894 3.551 50 30 GHEARN N#Cc1cccc(/C=C/C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)c1 ZINC000069327605 856769458 /nfs/dbraw/zinc/76/94/58/856769458.db2.gz UEFXTFUXGUEOGU-FNORWQNLSA-N 0 0 381.426 3.630 50 30 GHEARN C=CCn1c(CC)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000009699253 857317159 /nfs/dbraw/zinc/31/71/59/857317159.db2.gz FYBBUSYZLYDLEA-UHFFFAOYSA-N 0 0 387.534 3.569 50 30 GHEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NN=C1C(=O)Nc2ccccc21 ZINC000606346813 859834291 /nfs/dbraw/zinc/83/42/91/859834291.db2.gz BBRCUYSIPGBNHC-UHFFFAOYSA-N 0 0 381.798 3.749 50 30 GHEARN Cn1cc(C[C@@H](CO)CNC(=O)C2(c3ccc(Cl)c(Cl)c3)CCC2)cn1 ZINC000328589998 860175398 /nfs/dbraw/zinc/17/53/98/860175398.db2.gz UBOHWFKTDJZRJP-CQSZACIVSA-N 0 0 396.318 3.956 50 30 GHEARN C[C@@H](OC(=O)CSc1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000021173275 860733790 /nfs/dbraw/zinc/73/37/90/860733790.db2.gz BPBZWIYUKMJNPM-CYBMUJFWSA-N 0 0 380.897 3.706 50 30 GHEARN COc1cc(OC)c2ncc(C#N)c(N[C@H](C)Cc3c(C)nn(C)c3C)c2c1 ZINC000225541441 861177385 /nfs/dbraw/zinc/17/73/85/861177385.db2.gz WSIDYKDDYLWCLM-GFCCVEGCSA-N 0 0 379.464 3.517 50 30 GHEARN Cc1c2oc(=O)cc(-c3ccccc3)c2cc2c1OC1(CC[NH2+]CC1)C/C2=N\[O-] ZINC000827602382 865036605 /nfs/dbraw/zinc/03/66/05/865036605.db2.gz FNYLTFQJOLVJJV-NCELDCMTSA-N 0 0 390.439 3.851 50 30 GHEARN Cc1ccc2c(CCNC(=O)N3CCc4c(CC#N)cccc4C3)cn(C)c2c1 ZINC000599034505 866402529 /nfs/dbraw/zinc/40/25/29/866402529.db2.gz FDFRXVAKSHKSSI-UHFFFAOYSA-N 0 0 386.499 3.863 50 30 GHEARN O=C1C=CC(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Cl ZINC000245265768 867051595 /nfs/dbraw/zinc/05/15/95/867051595.db2.gz HWGPQFXYUGIVOW-YLHWYSHVSA-N 0 0 384.844 3.525 50 30 GHEARN NC1=NN(c2ccccc2)C(=O)C1=NNc1c(Cl)cc(Cl)cc1Cl ZINC000252639042 871682100 /nfs/dbraw/zinc/68/21/00/871682100.db2.gz YHTSLBREMXLAKZ-UHFFFAOYSA-N 0 0 382.638 3.734 50 30 GHEARN CCC[C@@H]1Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000002218679 882960362 /nfs/dbraw/zinc/96/03/62/882960362.db2.gz LUCTZCRGRROOSO-CYBMUJFWSA-N 0 0 385.514 3.988 50 30 aggregator GHEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002601672 898134471 /nfs/dbraw/zinc/13/44/71/898134471.db2.gz KOLUFMIXTWBPNM-NSHDSACASA-N 0 0 387.465 3.577 50 30 GHEARN N#Cc1ccc(CSc2nc(N)c(C(=O)Nc3ccccc3)cc2C#N)cc1 ZINC000012796258 899015235 /nfs/dbraw/zinc/01/52/35/899015235.db2.gz FZXYPMOHVKJNLQ-UHFFFAOYSA-N 0 0 385.452 3.952 50 30 GHEARN CC(=O)C(=C(C)N)C(=O)COC(=O)c1ccccc1Nc1cccc(C)c1C ZINC000104941248 904810266 /nfs/dbraw/zinc/81/02/66/904810266.db2.gz VHHMHQWFHMGNQR-QNGOZBTKSA-N 0 0 380.444 3.595 50 30 GHEARN COC(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1cc(Cl)ccc1C#N ZINC000077200035 905677696 /nfs/dbraw/zinc/67/76/96/905677696.db2.gz MSTKGHATZKEGLL-QGZVFWFLSA-N 0 0 387.798 3.655 50 30 GHEARN O=C1CS/C(=N\Cc2ccccc2)N1N=Cc1ccc(Br)cc1 ZINC000254287158 916434797 /nfs/dbraw/zinc/43/47/97/916434797.db2.gz LXZYMQSKEGBYIO-JJBJCRQGSA-N 0 0 388.290 3.915 50 30 GHEARN COc1cccc(-c2nc(C=NN3C(=O)NC4(CCC(C)CC4)C3=O)cs2)c1 ZINC000254738314 916942745 /nfs/dbraw/zinc/94/27/45/916942745.db2.gz TZASQYGMOXOJES-UHFFFAOYSA-N 0 0 398.488 3.653 50 30 GHEARN CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1 ZINC000034687350 932649378 /nfs/dbraw/zinc/64/93/78/932649378.db2.gz POFUBAQQTGOKQH-JYFOCSDGSA-N 0 0 393.399 3.875 50 30 GHEARN CC[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1)c1ccccc1 ZINC000040134728 1019098822 /nfs/dbraw/zinc/09/88/22/1019098822.db2.gz ZWBVBDHBDTZYOE-YFJJEWJYSA-N 0 0 399.516 3.632 50 30 GHEARN CCOc1ccccc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O ZINC000009420445 230872088 /nfs/dbraw/zinc/87/20/88/230872088.db2.gz VZKJMTSKFOBCHB-MOSHPQCFSA-N 0 0 395.411 3.533 50 30 GHEARN Cc1cc([C@@H](C#N)C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc(C)n1 ZINC000097001606 231002298 /nfs/dbraw/zinc/00/22/98/231002298.db2.gz SACBUYJTHBXSRT-CYBMUJFWSA-N 0 0 387.321 3.652 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(CC)cc2)nc2ncccc2c1=O ZINC000008734185 206244534 /nfs/dbraw/zinc/24/45/34/206244534.db2.gz ZVUWOJANPBASII-CQSZACIVSA-N 0 0 394.500 3.659 50 30 GHEARN C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@](O)(CC(C)=O)C1=O ZINC000009872783 206244975 /nfs/dbraw/zinc/24/49/75/206244975.db2.gz WNNUSDDZGBOPEY-OAQYLSRUSA-N 0 0 385.847 3.618 50 30 GHEARN C=C1[C@H](C(=O)Nc2ccc(OCC)cc2)[C@H]1C(=O)Nc1ccc(OCC)cc1 ZINC000001462534 206247994 /nfs/dbraw/zinc/24/79/94/206247994.db2.gz BHNLUNHGDVNJGF-PMACEKPBSA-N 0 0 380.444 3.863 50 30 GHEARN C=CCNC(=O)c1c(N)n(-c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002292565 206249874 /nfs/dbraw/zinc/24/98/74/206249874.db2.gz MWWDIZDZNPHZGM-UHFFFAOYSA-N 0 0 377.835 3.725 50 30 GHEARN C=CCN(C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1 ZINC000023078504 206251097 /nfs/dbraw/zinc/25/10/97/206251097.db2.gz YTGUYMGAEFUTFD-OXJNMPFZSA-N 0 0 399.541 3.783 50 30 GHEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002133426 206292381 /nfs/dbraw/zinc/29/23/81/206292381.db2.gz OGWHLYVANZQMBK-JAIQZWGSSA-N 0 0 379.412 3.723 50 30 biogenic GHEARN COc1ccc2c(c1)C(=O)/C(=C\c1ccc(OCc3nccn3C)cc1)CO2 ZINC000097152294 206301562 /nfs/dbraw/zinc/30/15/62/206301562.db2.gz OETPTLWFHZIHDR-WJDWOHSUSA-N 0 0 376.412 3.666 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000000628844 206309221 /nfs/dbraw/zinc/30/92/21/206309221.db2.gz RHTGBSHHSSJXAR-LJQANCHMSA-N 0 0 383.444 3.582 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000000808941 206322707 /nfs/dbraw/zinc/32/27/07/206322707.db2.gz QCIVFYGVADKHGX-OAHLLOKOSA-N 0 0 395.377 3.948 50 30 GHEARN C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000009054424 206306059 /nfs/dbraw/zinc/30/60/59/206306059.db2.gz PBPUOVJRMKMYCW-AWEZNQCLSA-N 0 0 396.520 3.594 50 30 GHEARN Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1 ZINC000000911425 206332628 /nfs/dbraw/zinc/33/26/28/206332628.db2.gz SVVNUCITHPDVCV-UHFFFAOYSA-N 0 0 380.922 3.931 50 30 GHEARN O=c1c2c3c(sc2ncn1/N=C/c1ccccc1OC(F)F)CCCC3 ZINC000000943157 206335919 /nfs/dbraw/zinc/33/59/19/206335919.db2.gz ZMRKJKMONRXBQJ-LSFURLLWSA-N 0 0 375.400 3.820 50 30 GHEARN Cc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2C)sc1C(=O)N(C)C ZINC000001002361 206341169 /nfs/dbraw/zinc/34/11/69/206341169.db2.gz ACEUOOIJVOMOLR-UHFFFAOYSA-N 0 0 391.880 3.609 50 30 GHEARN COc1ccc(/C=N/n2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 ZINC000001034565 206342874 /nfs/dbraw/zinc/34/28/74/206342874.db2.gz DPMGIKOJHXBZMW-SRZZPIQSSA-N 0 0 394.481 3.869 50 30 GHEARN COc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000001127022 206356385 /nfs/dbraw/zinc/35/63/85/206356385.db2.gz PKMQOLYFOZLFNR-IBGZPJMESA-N 0 0 386.835 3.711 50 30 GHEARN O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000001408517 206379293 /nfs/dbraw/zinc/37/92/93/206379293.db2.gz PKAVGAVHNYCUSL-UHFFFAOYSA-N 0 0 388.261 3.856 50 30 GHEARN CCCOc1ccc(CN(CCC#N)C(=S)NC(=O)c2ccccc2)cc1 ZINC000002288289 206407047 /nfs/dbraw/zinc/40/70/47/206407047.db2.gz RKWQBNIOSHLFPE-UHFFFAOYSA-N 0 0 381.501 3.906 50 30 GHEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O ZINC000002872391 206442665 /nfs/dbraw/zinc/44/26/65/206442665.db2.gz LYHMXUGHUFYTPP-LJQANCHMSA-N 0 0 396.409 3.812 50 30 GHEARN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC#N ZINC000002913815 206445268 /nfs/dbraw/zinc/44/52/68/206445268.db2.gz BJUZZLYUPNVCIE-LDADJPATSA-N 0 0 396.493 3.999 50 30 GHEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000004048004 206499624 /nfs/dbraw/zinc/49/96/24/206499624.db2.gz VLEOLWURHUNZFV-ZVBGSRNCSA-N 0 0 379.376 3.572 50 30 GHEARN O=c1c2ccccc2nc(N=NCc2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000004321514 206515176 /nfs/dbraw/zinc/51/51/76/206515176.db2.gz XJMBYELPDXKZKN-YDZHTSKRSA-N 0 0 384.395 3.560 50 30 GHEARN O=C(C1CC1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004551600 206528695 /nfs/dbraw/zinc/52/86/95/206528695.db2.gz UOYWXHXNXOBJHQ-ZDUSSCGKSA-N 0 0 398.278 3.555 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000004728302 206548006 /nfs/dbraw/zinc/54/80/06/206548006.db2.gz ATOCIHLBILOHPL-INIZCTEOSA-N 0 0 376.250 3.590 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(C)s1 ZINC000004725963 206548640 /nfs/dbraw/zinc/54/86/40/206548640.db2.gz NFVIFHQKHQBINW-MRXNPFEDSA-N 0 0 396.306 3.960 50 30 GHEARN O=[N+]([O-])c1ccc(-n2cccc2C=NN2C(=S)N=NC2c2ccccc2)cc1 ZINC000005428554 206611467 /nfs/dbraw/zinc/61/14/67/206611467.db2.gz KKLPXLVOICMMJQ-DEDYPNTBSA-N 0 0 390.428 3.815 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3ccc(F)cc3)C12 ZINC000009042416 206772070 /nfs/dbraw/zinc/77/20/70/206772070.db2.gz GGZIOZHHWPZWLN-ZUOKHONESA-N 0 0 376.391 3.539 50 30 GHEARN N#Cc1c(=O)n2c(nc1-c1ccccc1)SCN(c1ccccc1Cl)C2 ZINC000012325108 206885401 /nfs/dbraw/zinc/88/54/01/206885401.db2.gz YAJRVYVPTXPHPA-UHFFFAOYSA-N 0 0 380.860 3.963 50 30 GHEARN CCN(Cc1ccc(Br)s1)C(=O)COc1ccccc1C#N ZINC000014236466 207016709 /nfs/dbraw/zinc/01/67/09/207016709.db2.gz FVTPUJPSXDNTHL-UHFFFAOYSA-N 0 0 379.279 3.810 50 30 GHEARN C=CCN1C(=O)CSc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc21 ZINC000003040918 207019850 /nfs/dbraw/zinc/01/98/50/207019850.db2.gz LLOPXBQZDGELQC-UHFFFAOYSA-N 0 0 386.904 3.937 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(-c2cn3ccsc3n2)cc1 ZINC000016154405 207073461 /nfs/dbraw/zinc/07/34/61/207073461.db2.gz UNUBDOCDVBAMMT-UHFFFAOYSA-N 0 0 380.454 3.735 50 30 GHEARN CN(C)c1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197656 207095424 /nfs/dbraw/zinc/09/54/24/207095424.db2.gz QKICWWUZNWHAOB-JLTOFOAXSA-N 0 0 391.500 3.821 50 30 GHEARN CSc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018222444 207096992 /nfs/dbraw/zinc/09/69/92/207096992.db2.gz GOFLYOAHXMQRBF-OAHLLOKOSA-N 0 0 376.432 3.936 50 30 GHEARN C[C@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)C12CC3CC(CC(C3)C1)C2 ZINC000019852188 207167212 /nfs/dbraw/zinc/16/72/12/207167212.db2.gz TVFBVHJTJGGRQJ-SFPBSYBQSA-N 0 0 395.532 3.667 50 30 GHEARN Cc1nn2c(ncc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccccc1 ZINC000019818819 207164880 /nfs/dbraw/zinc/16/48/80/207164880.db2.gz KLMNJOVMMZJVMY-UHFFFAOYSA-N 0 0 377.407 3.881 50 30 GHEARN N#C[C@](c1cccs1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020387455 207190469 /nfs/dbraw/zinc/19/04/69/207190469.db2.gz PYOZRJVHDDRPOV-HNNXBMFYSA-N 0 0 387.814 3.915 50 30 GHEARN CCNc1nc(CSc2nc(C)cc(C)c2C#N)c(C(=O)OCC)s1 ZINC000020606412 207206580 /nfs/dbraw/zinc/20/65/80/207206580.db2.gz USXILQZIVVIKCG-UHFFFAOYSA-N 0 0 376.507 3.927 50 30 GHEARN CC(C)[C@H](NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)c1ccccc1 ZINC000022425951 207253297 /nfs/dbraw/zinc/25/32/97/207253297.db2.gz HOLPCFQQKUWLCH-QFIPXVFZSA-N 0 0 376.504 3.783 50 30 GHEARN C[C@@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(Cl)cc1)N(C)C ZINC000024834699 207295995 /nfs/dbraw/zinc/29/59/95/207295995.db2.gz AHQVSZIZACDOOW-LBPRGKRZSA-N 0 0 384.896 3.961 50 30 GHEARN Cc1oc(NC(=O)COC(=O)c2ccccc2NCc2ccco2)c(C#N)c1C ZINC000024836267 207296557 /nfs/dbraw/zinc/29/65/57/207296557.db2.gz JTZHYSMWQVEFBQ-UHFFFAOYSA-N 0 0 393.399 3.769 50 30 GHEARN CCCCc1c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)sc2nc(N)c1C#N ZINC000027527378 207326313 /nfs/dbraw/zinc/32/63/13/207326313.db2.gz NXVRQFRILARXBE-UHFFFAOYSA-N 0 0 395.444 3.814 50 30 GHEARN N#Cc1c(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)sc2c1CCCCC2 ZINC000031625260 207384937 /nfs/dbraw/zinc/38/49/37/207384937.db2.gz OGYYWLBDZGXQKD-UHFFFAOYSA-N 0 0 395.406 3.708 50 30 GHEARN N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000096345983 208310116 /nfs/dbraw/zinc/31/01/16/208310116.db2.gz KNDZVZRGLBDYCA-SFTDATJTSA-N 0 0 399.498 3.577 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101231744 208390017 /nfs/dbraw/zinc/39/00/17/208390017.db2.gz MEPJWVQSIOHYKN-HVESIFNPSA-N 0 0 398.802 3.856 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3cccc(C(F)(F)F)c3)sc2C1 ZINC000004275194 208542501 /nfs/dbraw/zinc/54/25/01/208542501.db2.gz WKKSPWCVEFTIIK-UHFFFAOYSA-N 0 0 393.390 3.795 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1(c2ccsc2)CCCC1 ZINC000217485355 208826562 /nfs/dbraw/zinc/82/65/62/208826562.db2.gz ANUBZXJFFNMDPQ-UHFFFAOYSA-N 0 0 387.892 3.840 50 30 GHEARN C=CCn1c(SCC(=O)OCC)nnc1-c1ccc(Br)cc1 ZINC000002861119 208862281 /nfs/dbraw/zinc/86/22/81/208862281.db2.gz DFFCMSBTRYDXPY-UHFFFAOYSA-N 0 0 382.283 3.549 50 30 GHEARN C=CCNC(=O)[C@H](C)OC(=O)c1cccc2c1oc(-c1ccccc1)c(C)c2=O ZINC000007633052 221003010 /nfs/dbraw/zinc/00/30/10/221003010.db2.gz IDJFVVLAXMXQIU-HNNXBMFYSA-N 0 0 391.423 3.616 50 30 GHEARN N#Cc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 ZINC000008392166 221039764 /nfs/dbraw/zinc/03/97/64/221039764.db2.gz PBCFBFWHBBNCOJ-UHFFFAOYSA-N 0 0 392.465 3.697 50 30 GHEARN Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000007988227 221021299 /nfs/dbraw/zinc/02/12/99/221021299.db2.gz RPCIPYSSEBOHCL-UHFFFAOYSA-N 0 0 386.436 3.880 50 30 GHEARN N#Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)nc1 ZINC000095503609 136180158 /nfs/dbraw/zinc/18/01/58/136180158.db2.gz DFQYJUOBZTYPHJ-GOSISDBHSA-N 0 0 399.454 3.996 50 30 GHEARN N#Cc1c(N)c(C#N)c(N2CCCCC2)nc1-c1cccc(Br)c1 ZINC000096336692 136186648 /nfs/dbraw/zinc/18/66/48/136186648.db2.gz JNYCFHFCJDRNHZ-UHFFFAOYSA-N 0 0 382.265 3.827 50 30 GHEARN Cc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2c1/C(=N\O)CC(C)(C)C2 ZINC000100931474 136189344 /nfs/dbraw/zinc/18/93/44/136189344.db2.gz HBRHRGAUMLKZHV-JLPGSUDCSA-N 0 0 399.466 3.840 50 30 GHEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)Nc1ccccc1 ZINC000035767786 518745312 /nfs/dbraw/zinc/74/53/12/518745312.db2.gz GZWREUXXLUMTSI-HXUWFJFHSA-N 0 0 397.475 3.507 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc2c(c1)OCO2 ZINC000004943821 518796653 /nfs/dbraw/zinc/79/66/53/518796653.db2.gz BNCGBTDVEKCTGQ-UHFFFAOYSA-N 0 0 377.400 3.602 50 30 GHEARN C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(F)cc2)c2ccccc21 ZINC000020739488 518843706 /nfs/dbraw/zinc/84/37/06/518843706.db2.gz ZMZOTLDNSQOVLF-QFIPXVFZSA-N 0 0 388.402 3.822 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=C/c1ccccc1OC ZINC000005048996 518843836 /nfs/dbraw/zinc/84/38/36/518843836.db2.gz GLGNNIXPYHDGAE-LQLOFUAXSA-N 0 0 379.485 3.758 50 30 GHEARN C=CCO[C@H](C)C(=O)Nc1ccccc1[C@H](NC(=O)[C@@H](C)OCC=C)C(C)C ZINC000095443744 519000415 /nfs/dbraw/zinc/00/04/15/519000415.db2.gz BOLLVIMQUOHYLV-MBOZVWFJSA-N 0 0 388.508 3.621 50 30 GHEARN C=CCOc1ccccc1C1C(C(=O)OCC)=C(C)NC(C)=C1C(=O)OCC ZINC000019928254 519067448 /nfs/dbraw/zinc/06/74/48/519067448.db2.gz DDLOTZASARBCDF-UHFFFAOYSA-N 0 0 385.460 3.612 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000004816113 519191468 /nfs/dbraw/zinc/19/14/68/519191468.db2.gz CXFRONMPZCDSSE-UHFFFAOYSA-N 0 0 390.512 3.736 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccccc1 ZINC000003485191 519207604 /nfs/dbraw/zinc/20/76/04/519207604.db2.gz QKYVHGYWXTWKDA-UHFFFAOYSA-N 0 0 382.464 3.679 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000003542351 519209030 /nfs/dbraw/zinc/20/90/30/519209030.db2.gz QMTLFUWTGQTECR-GFCCVEGCSA-N 0 0 379.551 3.514 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccco1 ZINC000006699553 519217524 /nfs/dbraw/zinc/21/75/24/519217524.db2.gz LQGGJQKFNXPYCR-UHFFFAOYSA-N 0 0 375.841 3.503 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1 ZINC000004286224 519218612 /nfs/dbraw/zinc/21/86/12/519218612.db2.gz YMSWSVPMCCJMOR-UHFFFAOYSA-N 0 0 395.444 3.770 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)OC)nnc1-c1ccc(Br)cc1 ZINC000008191653 519258324 /nfs/dbraw/zinc/25/83/24/519258324.db2.gz GMNOKVPKRGXYSM-SNVBAGLBSA-N 0 0 382.283 3.547 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000005619145 519269083 /nfs/dbraw/zinc/26/90/83/519269083.db2.gz YPLIUXNAXRUMPG-UHFFFAOYSA-N 0 0 379.441 3.528 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1CC2 ZINC000005303171 519807674 /nfs/dbraw/zinc/80/76/74/519807674.db2.gz OPMBRKLGCASEFF-OAQYLSRUSA-N 0 0 382.485 3.725 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)C1=O ZINC000101662079 520068827 /nfs/dbraw/zinc/06/88/27/520068827.db2.gz XOORRGVNYNAAGD-YCRPNKLZSA-N 0 0 391.487 3.674 50 30 GHEARN CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCCCN2CCCC2=O)C1 ZINC000004623000 520252822 /nfs/dbraw/zinc/25/28/22/520252822.db2.gz OOYGZVDHVLEOMJ-UHFFFAOYSA-N 0 0 399.560 3.671 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036258405 520538264 /nfs/dbraw/zinc/53/82/64/520538264.db2.gz ABQSQDWSUMOIQS-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCCc2ccccc2)C1=O ZINC000100209341 520538915 /nfs/dbraw/zinc/53/89/15/520538915.db2.gz IXYMADGFSMLOSJ-SDXDJHTJSA-N 0 0 394.496 3.863 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102514258 520558479 /nfs/dbraw/zinc/55/84/79/520558479.db2.gz XAIIMXFNWFSLCT-GHNGSUTGSA-N 0 0 380.400 3.817 50 30 GHEARN CCCCN1C(C(C)=O)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O ZINC000020893970 520568169 /nfs/dbraw/zinc/56/81/69/520568169.db2.gz VGRVVFIZMINMJP-UHFFFAOYSA-N 0 0 399.468 3.606 50 30 GHEARN CCOc1cc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)ccc1OC ZINC000096765567 520636728 /nfs/dbraw/zinc/63/67/28/520636728.db2.gz QUDVYBPREGTXOW-YWEYNIOJSA-N 0 0 385.435 3.966 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccsc1 ZINC000014944776 521089457 /nfs/dbraw/zinc/08/94/57/521089457.db2.gz FKCXGFICNWZYQF-YRNRMSPPSA-N 0 0 395.480 3.542 50 30 GHEARN CCC(CC)C(=O)N1CCC(=NOCC(=O)N(c2ccccc2)C(C)C)CC1 ZINC000032932718 521486338 /nfs/dbraw/zinc/48/63/38/521486338.db2.gz PVMFKEAYGDYBQT-UHFFFAOYSA-N 0 0 387.524 3.859 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccc1 ZINC000016949303 521529512 /nfs/dbraw/zinc/52/95/12/521529512.db2.gz BNVLEFPCENDIEC-GLEDVZQVSA-N 0 0 395.484 3.869 50 30 GHEARN COc1cc(OC)cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000013479744 522882121 /nfs/dbraw/zinc/88/21/21/522882121.db2.gz CRYWRILZWVNKGC-YTFSRNRJSA-N 0 0 399.450 3.694 50 30 GHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257157 522895380 /nfs/dbraw/zinc/89/53/80/522895380.db2.gz VDCKTLUFXGLDLF-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN COC(=O)C1=C(Nc2cccc(F)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257403 522896017 /nfs/dbraw/zinc/89/60/17/522896017.db2.gz OYEYJGZLFDVDQJ-LZYBPNLTSA-N 0 0 399.399 3.708 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036257196 522898187 /nfs/dbraw/zinc/89/81/87/522898187.db2.gz UYESKWYMRHWIAE-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1 ZINC000013003338 523279974 /nfs/dbraw/zinc/27/99/74/523279974.db2.gz LTCVPXOIKNBJSF-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1 ZINC000006407346 523280918 /nfs/dbraw/zinc/28/09/18/523280918.db2.gz WTJFPNTXNQOZPY-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(OC)c1OC ZINC000033586164 523414319 /nfs/dbraw/zinc/41/43/19/523414319.db2.gz BHVCUNORKZKSTE-XNTDXEJSSA-N 0 0 388.420 3.743 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000018181421 524052826 /nfs/dbraw/zinc/05/28/26/524052826.db2.gz ZUNOVQFYHOWXKI-QRWLVFNGSA-N 0 0 379.456 3.517 50 30 GHEARN Cc1cccc(Cn2cnc(NC(=O)COc3ccc([N+](=O)[O-])c(C)c3)n2)c1 ZINC000001056232 524494310 /nfs/dbraw/zinc/49/43/10/524494310.db2.gz ZTZRFCULVCJBPK-UHFFFAOYSA-N 0 0 381.392 3.518 50 30 GHEARN Cc1ccc(N2C(=O)CC[C@H](C(=O)N=C3NCCS3)[C@@H]2c2cccs2)cc1 ZINC000069482989 524919072 /nfs/dbraw/zinc/91/90/72/524919072.db2.gz ISQZEHZRHRAVEC-MAUKXSAKSA-N 0 0 399.541 3.760 50 30 GHEARN COc1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)c1 ZINC000020897158 525734401 /nfs/dbraw/zinc/73/44/01/525734401.db2.gz CSEUEPXUSWUMQV-UHFFFAOYSA-N 0 0 394.456 3.784 50 30 GHEARN COc1cccc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c1OC ZINC000012662794 525768545 /nfs/dbraw/zinc/76/85/45/525768545.db2.gz KSVUQCSOFNHEBI-GRSHGNNSSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN Cc1ccc2nc(NCc3ccccc3)c(/C=N/Cc3cccnc3)c(=O)n2c1 ZINC000002686466 526254212 /nfs/dbraw/zinc/25/42/12/526254212.db2.gz HXODNPFTNMVRAF-MFKUBSTISA-N 0 0 383.455 3.629 50 30 GHEARN O=C(CCCNC(=O)c1ccco1)Nc1cccc(C#Cc2cccs2)c1 ZINC000024926573 526443298 /nfs/dbraw/zinc/44/32/98/526443298.db2.gz JIDWMZLSGNJDSK-UHFFFAOYSA-N 0 0 378.453 3.890 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1c2c(nc3ccccc31)CCC2)c1ccccc1 ZINC000003282279 526449267 /nfs/dbraw/zinc/44/92/67/526449267.db2.gz LSZLFWCUHLRMOR-UHFFFAOYSA-N 0 0 399.450 3.827 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl ZINC000005938425 526478475 /nfs/dbraw/zinc/47/84/75/526478475.db2.gz MITQPCHAFGXBNY-UHFFFAOYSA-N 0 0 396.255 3.800 50 30 GHEARN N#CCc1ccc([C@H](C#N)C(=O)CCC(=O)[C@H](C#N)c2ccc(CC#N)cc2)cc1 ZINC000018059029 526486469 /nfs/dbraw/zinc/48/64/69/526486469.db2.gz ZAHKXGNVQAXESN-SZPZYZBQSA-N 0 0 394.434 3.652 50 30 GHEARN CC(=O)N1CCC[C@@H](NC(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C1 ZINC000426534115 526570066 /nfs/dbraw/zinc/57/00/66/526570066.db2.gz VXKBRAPZNBYRIT-LJQANCHMSA-N 0 0 381.863 3.619 50 30 GHEARN O=C(c1ccccc1)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309816 526792651 /nfs/dbraw/zinc/79/26/51/526792651.db2.gz OQNWNKONXIJLOY-QHCPKHFHSA-N 0 0 389.503 3.935 50 30 biogenic GHEARN N=C(NOC(=O)c1ccccc1CCc1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004808930 526810336 /nfs/dbraw/zinc/81/03/36/526810336.db2.gz HIUUWLNHAHATKD-UHFFFAOYSA-N 0 0 389.411 3.857 50 30 GHEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccco2)sc1C ZINC000102861693 526960646 /nfs/dbraw/zinc/96/06/46/526960646.db2.gz RORWUNNAQKBHSI-UYTDBDHRSA-N 0 0 380.425 3.979 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1F ZINC000032972592 527629415 /nfs/dbraw/zinc/62/94/15/527629415.db2.gz KBSZYGHMDKHMHH-UHFFFAOYSA-N 0 0 397.429 3.713 50 30 GHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(C)c1)NC[C@@H]1CCCO1 ZINC000046129101 570210890 /nfs/dbraw/zinc/21/08/90/570210890.db2.gz FOJGOTYOEVXWFF-SFHVURJKSA-N 0 0 381.476 3.771 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 ZINC000015738973 570227383 /nfs/dbraw/zinc/22/73/83/570227383.db2.gz DDCWIHLHXNLFEY-UHFFFAOYSA-N 0 0 395.418 3.649 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc3n1CCCCC3)CCCC2 ZINC000006097416 570242862 /nfs/dbraw/zinc/24/28/62/570242862.db2.gz SMZJVIFSGWWBOM-UHFFFAOYSA-N 0 0 387.534 3.547 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3)c2)c1 ZINC000048373910 570248802 /nfs/dbraw/zinc/24/88/02/570248802.db2.gz XWWILSSFPISEPH-UHFFFAOYSA-N 0 0 385.423 3.590 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000016086084 570315500 /nfs/dbraw/zinc/31/55/00/570315500.db2.gz YILQMUAJNWDDKJ-UHFFFAOYSA-N 0 0 396.262 3.796 50 30 GHEARN N#Cc1c(F)cccc1NC(=O)c1cn(-c2ccc(Br)cc2)cn1 ZINC000121664701 570319840 /nfs/dbraw/zinc/31/98/40/570319840.db2.gz OBQNJDDPFTUMSN-UHFFFAOYSA-N 0 0 385.196 3.898 50 30 GHEARN CCOc1cc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)ccc1O ZINC000004155197 570360109 /nfs/dbraw/zinc/36/01/09/570360109.db2.gz RVMVXXCKKCGKBV-SRZZPIQSSA-N 0 0 383.473 3.632 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004918389 570365740 /nfs/dbraw/zinc/36/57/40/570365740.db2.gz VOFNWOPUBIYSGL-TZIWHRDSSA-N 0 0 395.411 3.923 50 30 GHEARN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915842 570366982 /nfs/dbraw/zinc/36/69/82/570366982.db2.gz UCLVTARKINLGLA-CDSWCQBOSA-N 0 0 388.504 3.992 50 30 GHEARN N/C(=N\O)c1ccc(Oc2ccc(C3SCCS3)cc2)c([N+](=O)[O-])c1 ZINC000004393687 570373353 /nfs/dbraw/zinc/37/33/53/570373353.db2.gz MZNCDCKMCIGMHT-UHFFFAOYSA-N 0 0 377.447 3.960 50 30 GHEARN CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(N)OC2=C1C(=O)CCC2 ZINC000006310754 570376395 /nfs/dbraw/zinc/37/63/95/570376395.db2.gz FMADZWLYLGJEBY-SFHVURJKSA-N 0 0 385.460 3.720 50 30 GHEARN C[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004951493 570380786 /nfs/dbraw/zinc/38/07/86/570380786.db2.gz DXTVORKQHSWALX-DUBOGLSMSA-N 0 0 384.480 3.746 50 30 GHEARN C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000002893026 570392302 /nfs/dbraw/zinc/39/23/02/570392302.db2.gz MJBMFCNREZVNOJ-GJZGRUSLSA-N 0 0 386.473 3.945 50 30 GHEARN CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004755042 570403091 /nfs/dbraw/zinc/40/30/91/570403091.db2.gz KAWVOIZPMBFDAN-MRCUWXFGSA-N 0 0 395.440 3.867 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 ZINC000025070523 570405442 /nfs/dbraw/zinc/40/54/42/570405442.db2.gz WSYLZLQZHJFOSU-GOSISDBHSA-N 0 0 382.430 3.772 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc1OC ZINC000004915416 570417792 /nfs/dbraw/zinc/41/77/92/570417792.db2.gz WOWLOOQOCPXMGG-SJORKVTESA-N 0 0 377.440 3.708 50 30 GHEARN C#CCN(C[C@@H]1CCCO1)C(=O)Nc1nnc([C@H](CC)c2ccccc2)s1 ZINC000072270435 570434914 /nfs/dbraw/zinc/43/49/14/570434914.db2.gz RYBYZVOLGOGJAT-DLBZAZTESA-N 0 0 384.505 3.726 50 30 GHEARN C=C(C)COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878378 570438161 /nfs/dbraw/zinc/43/81/61/570438161.db2.gz QBDFATXJHXCPJA-WIYYLYMNSA-N 0 0 392.455 3.820 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000005595915 570448457 /nfs/dbraw/zinc/44/84/57/570448457.db2.gz LCZHUQHEYPPLFB-CQSZACIVSA-N 0 0 392.636 3.968 50 30 GHEARN CCOc1ccc([C@H]2c3c(=O)[nH]c(SCC)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005997552 570464039 /nfs/dbraw/zinc/46/40/39/570464039.db2.gz CBXJXILURHSSSV-MRXNPFEDSA-N 0 0 397.500 3.845 50 30 GHEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccncc1 ZINC000004331429 570575425 /nfs/dbraw/zinc/57/54/25/570575425.db2.gz VERFOJHXKWUGDK-AWEZNQCLSA-N 0 0 381.505 3.766 50 30 GHEARN CCc1nc(-c2ccc(-n3cc(C(=O)Nc4ccc(C#N)cc4)c(C)n3)cc2)no1 ZINC000032999156 570589327 /nfs/dbraw/zinc/58/93/27/570589327.db2.gz CGHPVPRQSRVQRI-UHFFFAOYSA-N 0 0 398.426 3.917 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000006786424 570591593 /nfs/dbraw/zinc/59/15/93/570591593.db2.gz RJAOPICTCYWHSV-UHFFFAOYSA-N 0 0 385.379 3.792 50 30 GHEARN CCCCCn1c(SCC#N)nc2cc(C(=O)N(CC)CC)ccc2c1=O ZINC000004602909 570660065 /nfs/dbraw/zinc/66/00/65/570660065.db2.gz NSOHGNQIJPYREY-UHFFFAOYSA-N 0 0 386.521 3.684 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1 ZINC000012418522 570671165 /nfs/dbraw/zinc/67/11/65/570671165.db2.gz XRIXTGFHFHREJJ-UHFFFAOYSA-N 0 0 378.457 3.546 50 30 GHEARN N#Cc1c(=O)n2c(nc1-c1ccccc1)SCN(c1cccc(Cl)c1)C2 ZINC000013726497 570671577 /nfs/dbraw/zinc/67/15/77/570671577.db2.gz XMWKRIFNJZCVJM-UHFFFAOYSA-N 0 0 380.860 3.963 50 30 GHEARN Cc1ccc(S(=O)(=O)N/C(=N/c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000012523965 570675774 /nfs/dbraw/zinc/67/57/74/570675774.db2.gz JXKZAEUVRKOYPJ-UHFFFAOYSA-N 0 0 395.440 3.960 50 30 GHEARN NC(=NOCc1nnc(-c2ccccc2C(F)(F)F)o1)c1ccc(F)c(F)c1 ZINC000065205219 570729204 /nfs/dbraw/zinc/72/92/04/570729204.db2.gz FQLKYOIIZZVVCI-UHFFFAOYSA-N 0 0 398.291 3.871 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(F)c1 ZINC000004736330 570729619 /nfs/dbraw/zinc/72/96/19/570729619.db2.gz ZREONXQOSUEQFG-UHFFFAOYSA-N 0 0 389.481 3.766 50 30 GHEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005858749 570797568 /nfs/dbraw/zinc/79/75/68/570797568.db2.gz MSOWVDMXMXMTKT-INIZCTEOSA-N 0 0 396.516 3.868 50 30 GHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005868829 570799361 /nfs/dbraw/zinc/79/93/61/570799361.db2.gz PJSIWJUQMKQYGA-HNNXBMFYSA-N 0 0 382.489 3.622 50 30 GHEARN N#CCCCSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 ZINC000005878333 570800165 /nfs/dbraw/zinc/80/01/65/570800165.db2.gz CNMUQIDFLWQYMJ-CYBMUJFWSA-N 0 0 389.546 3.912 50 30 GHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005931346 570804959 /nfs/dbraw/zinc/80/49/59/570804959.db2.gz ZGOMWVPFIFNXRE-ABAIWWIYSA-N 0 0 382.489 3.620 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005691036 570812691 /nfs/dbraw/zinc/81/26/91/570812691.db2.gz IMOZVVRFTGLEME-MAUKXSAKSA-N 0 0 383.469 3.814 50 30 GHEARN C=CCc1ccccc1OCCn1c(C)c(/C=N/NC(N)=S)c2ccccc21 ZINC000004676008 570822417 /nfs/dbraw/zinc/82/24/17/570822417.db2.gz WDFQPTYCYHJGPS-BUVRLJJBSA-N 0 0 392.528 3.924 50 30 GHEARN CC[C@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(OC)cc1)N(C)C ZINC000012528055 570832566 /nfs/dbraw/zinc/83/25/66/570832566.db2.gz VYQDSPVVWIHTOV-QGZVFWFLSA-N 0 0 394.504 3.706 50 30 GHEARN C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1nncn1C1CCCC1 ZINC000299768967 570893544 /nfs/dbraw/zinc/89/35/44/570893544.db2.gz HOGWAVHYHIGUPT-HNNXBMFYSA-N 0 0 378.476 3.777 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@H](C)[S@@](=O)CC)CC1=O ZINC000227090617 570901684 /nfs/dbraw/zinc/90/16/84/570901684.db2.gz UABMGBLIZYILDD-JMKKDBEQSA-N 0 0 375.918 3.860 50 30 GHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000016676491 570930373 /nfs/dbraw/zinc/93/03/73/570930373.db2.gz ITRCLLHXCFKONG-PPRFWAEMSA-N 0 0 381.501 3.983 50 30 GHEARN CCOC(=O)c1ccc(C[C@H]2S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1 ZINC000016713135 570931812 /nfs/dbraw/zinc/93/18/12/570931812.db2.gz QRUDRDIJGNUXGO-GOSISDBHSA-N 0 0 382.485 3.942 50 30 GHEARN CCC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2cccc(C#N)c2)c1 ZINC000252487956 570969839 /nfs/dbraw/zinc/96/98/39/570969839.db2.gz IFRVLRUHUPFYBF-UHFFFAOYSA-N 0 0 376.865 3.625 50 30 GHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)CC(C)C)nc2c1=O ZINC000072448382 570971867 /nfs/dbraw/zinc/97/18/67/570971867.db2.gz GLPMOOVIAWOHQC-UHFFFAOYSA-N 0 0 398.894 3.730 50 30 GHEARN O=S(=O)(NN=Cc1ccc(COc2ccccc2Cl)o1)c1ccccc1 ZINC000252608297 571007982 /nfs/dbraw/zinc/00/79/82/571007982.db2.gz HIHVGBSNZRARKZ-UHFFFAOYSA-N 0 0 390.848 3.824 50 30 GHEARN O=S(=O)(NN=Cc1ccc(OCc2ccccc2F)cc1)c1ccccc1 ZINC000252621067 571033189 /nfs/dbraw/zinc/03/31/89/571033189.db2.gz MSEGCGQZDQJBIK-UHFFFAOYSA-N 0 0 384.432 3.717 50 30 GHEARN Cc1cc(C)c(S(=O)(=O)N/N=C/c2cccc(Br)c2)c(C)c1 ZINC000169904741 838671921 /nfs/dbraw/zinc/67/19/21/838671921.db2.gz UUGBSPPAROXPLX-VCHYOVAHSA-N 0 0 381.295 3.687 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccsc1)c1ccco1 ZINC000675007748 840836048 /nfs/dbraw/zinc/83/60/48/840836048.db2.gz MWVLXOGNPAVMQQ-OAHLLOKOSA-N 0 0 399.859 3.753 50 30 GHEARN CCCCOc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccccc1 ZINC000003137167 862214840 /nfs/dbraw/zinc/21/48/40/862214840.db2.gz IBDCCLWQMGOTKO-SFHVURJKSA-N 0 0 381.457 3.847 50 30 GHEARN CCOc1ccc(C=NOCC(=O)Nc2ccc(F)c(F)c2F)cc1OC ZINC000254317379 851423635 /nfs/dbraw/zinc/42/36/35/851423635.db2.gz KQRUEOVFQUCMQD-UHFFFAOYSA-N 0 0 382.338 3.500 50 30 GHEARN C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)c1 ZINC000003226619 862265060 /nfs/dbraw/zinc/26/50/60/862265060.db2.gz DADRXQIQZVGSRF-KRWDZBQOSA-N 0 0 396.512 3.641 50 30 GHEARN N#Cc1ccccc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 ZINC000003310456 862331236 /nfs/dbraw/zinc/33/12/36/862331236.db2.gz SBYCOVZNNYMSLC-UHFFFAOYSA-N 0 0 384.391 3.978 50 30 GHEARN N#Cc1cccc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)c1 ZINC000003318655 862336164 /nfs/dbraw/zinc/33/61/64/862336164.db2.gz MPEMCZMDHUYDPG-UHFFFAOYSA-N 0 0 379.441 3.673 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1O ZINC000028913120 852255317 /nfs/dbraw/zinc/25/53/17/852255317.db2.gz NUPTWAWUBDGGNZ-KRXBUXKQSA-N 0 0 380.181 3.902 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O ZINC000003367397 862368148 /nfs/dbraw/zinc/36/81/48/862368148.db2.gz IPAWQGQRNSYAMJ-IBGZPJMESA-N 0 0 379.888 3.950 50 30 GHEARN CCOC(=O)[C@@](O)(c1ccc(/N=C/c2ccc(OC)cc2)cc1)C(F)(F)F ZINC000002300558 855184305 /nfs/dbraw/zinc/18/43/05/855184305.db2.gz PPTGUPXOIMLBCI-KCDOPAPYSA-N 0 0 381.350 3.759 50 30 GHEARN COc1ccccc1NC(=O)C1CCN(c2c(C#N)cnc3ccccc32)CC1 ZINC000038654398 856229759 /nfs/dbraw/zinc/22/97/59/856229759.db2.gz DUGIBINYABGRAT-UHFFFAOYSA-N 0 0 386.455 3.970 50 30 GHEARN N#Cc1ccc(CN(Cn2nc3ccccn3c2=S)CC(F)(F)F)cc1 ZINC000040118699 856668936 /nfs/dbraw/zinc/66/89/36/856668936.db2.gz SMTRDQNGKHMJQS-UHFFFAOYSA-N 0 0 377.395 3.759 50 30 GHEARN O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000004312384 862954529 /nfs/dbraw/zinc/95/45/29/862954529.db2.gz MUAJKKIBMBMEDO-KRWDZBQOSA-N 0 0 391.814 3.913 50 30 GHEARN Cc1cnc(C2CCN(C(=O)c3cnc(C(F)(F)F)c(C#N)c3)CC2)s1 ZINC000507615121 858792943 /nfs/dbraw/zinc/79/29/43/858792943.db2.gz FTRHVJMLGNLVDK-UHFFFAOYSA-N 0 0 380.395 3.757 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)Nc2cccc(-c3cnn(C)c3)n2)cc1OC ZINC000096055484 860767799 /nfs/dbraw/zinc/76/77/99/860767799.db2.gz JNZSBICJIQIEPH-LUAWRHEFSA-N 0 0 390.443 3.707 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(C)cc1 ZINC000096580912 860990761 /nfs/dbraw/zinc/99/07/61/860990761.db2.gz JKZHBMIRCOWQNV-HXUWFJFHSA-N 0 0 393.439 3.777 50 30 GHEARN COc1ccc(Cl)cc1NC(=O)CN(C)Cc1cn2ccccc2c1C#N ZINC000008744644 898604527 /nfs/dbraw/zinc/60/45/27/898604527.db2.gz FGSKJAJMWCQSAI-UHFFFAOYSA-N 0 0 382.851 3.543 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)NCc2ccc(N(C)C)c(F)c2)c1C#N ZINC000058975162 900921798 /nfs/dbraw/zinc/92/17/98/900921798.db2.gz KTQJFVFSAWAQMG-UHFFFAOYSA-N 0 0 384.480 3.688 50 30 GHEARN CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)cc1OC ZINC000005367200 902239430 /nfs/dbraw/zinc/23/94/30/902239430.db2.gz JTTXCRZQGNQFOS-HBIYDYFMSA-N 0 0 394.427 3.549 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000103345219 904422973 /nfs/dbraw/zinc/42/29/73/904422973.db2.gz YHTSSUFCMLSVTM-XQNSMLJCSA-N 0 0 393.506 3.828 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@H](c3cccc(OC(F)F)c3)C2)N=N1 ZINC000952881510 904637248 /nfs/dbraw/zinc/63/72/48/904637248.db2.gz OXLOVMIGSCZXIC-INIZCTEOSA-N 0 0 377.391 3.544 50 30 GHEARN CC[C@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2cccs2)C1=O ZINC000254441796 916716140 /nfs/dbraw/zinc/71/61/40/916716140.db2.gz CFNQXTQEHZFPOS-FQEVSTJZSA-N 0 0 393.472 3.655 50 30 GHEARN Cc1ccccc1C1N=NC(=S)N1N=Cc1ccc(N(C)CCC#N)cc1 ZINC000254607539 916849111 /nfs/dbraw/zinc/84/91/11/916849111.db2.gz VSGASMBHPZSFRU-UHFFFAOYSA-N 0 0 376.489 3.774 50 30 GHEARN CC(=NNC(=S)Nc1ccc(C)c(C)c1)c1ccc(N2CCOCC2)cc1 ZINC000254846451 917107041 /nfs/dbraw/zinc/10/70/41/917107041.db2.gz LHKKRGHSIHBOSH-UHFFFAOYSA-N 0 0 382.533 3.851 50 30 GHEARN COc1cc(C=Cc2nc(=O)c3c4c(sc3[nH]2)CCCC4)ccc1OCC#N ZINC000006509317 917107845 /nfs/dbraw/zinc/10/78/45/917107845.db2.gz FEOYXNDUHYEPDM-VQHVLOKHSA-N 0 0 393.468 3.945 50 30 GHEARN C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c[nH]c3ccccc23)C1=O ZINC000254893738 917189914 /nfs/dbraw/zinc/18/99/14/917189914.db2.gz DAXCKIDZEDFWQU-FQEVSTJZSA-N 0 0 398.369 3.570 50 30 GHEARN CCCOc1ccc(/C=C2\CS(=O)(=O)c3ccc(F)cc3C2=O)cc1OC ZINC000008777191 922304509 /nfs/dbraw/zinc/30/45/09/922304509.db2.gz GJEYEVHMIJUUPT-NTEUORMPSA-N 0 0 390.432 3.677 50 30 GHEARN N=C(NOC(=O)[C@@H]1C[C@H]1c1ccccc1F)c1cccc(Br)c1 ZINC000008986402 922495247 /nfs/dbraw/zinc/49/52/47/922495247.db2.gz KTHBXOVWKFZTNS-UONOGXRCSA-N 0 0 377.213 3.555 50 30 GHEARN N#Cc1ccc(OC(F)F)c(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c1 ZINC000078743270 926990712 /nfs/dbraw/zinc/99/07/12/926990712.db2.gz MNWRFBDVSIBCDG-UHFFFAOYSA-N 0 0 394.761 3.765 50 30 GHEARN Cc1nc(S[C@H](C)C(=O)N2CCCC2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000057597296 230938144 /nfs/dbraw/zinc/93/81/44/230938144.db2.gz BCWRJZOQAHRAOH-OAHLLOKOSA-N 0 0 394.500 3.617 50 30 GHEARN FC(F)C(F)(F)CN1CCN(CCc2cccc(OC(F)(F)F)c2)CC1 ZINC000097020403 231002124 /nfs/dbraw/zinc/00/21/24/231002124.db2.gz XCAHOVYQRKSCTP-UHFFFAOYSA-N 0 0 388.327 3.646 50 30 GHEARN C=CCn1c(SCC(=O)OCC)nc2c(c1=O)C(C)(C)Cc1ccccc1-2 ZINC000004784891 206227209 /nfs/dbraw/zinc/22/72/09/206227209.db2.gz OBJBBMIPPCTARW-UHFFFAOYSA-N 0 0 384.501 3.585 50 30 GHEARN C=CCn1c(SCC(=O)OCCCCC)nc2sc3c(c2c1=O)CCC3 ZINC000004785565 206227732 /nfs/dbraw/zinc/22/77/32/206227732.db2.gz CQYGMUUYELJESO-UHFFFAOYSA-N 0 0 392.546 3.958 50 30 GHEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)NC(C)(C)C ZINC000004872519 206228700 /nfs/dbraw/zinc/22/87/00/206228700.db2.gz VFNUTBXULJYDIF-UHFFFAOYSA-N 0 0 397.519 3.847 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2ccccc2OCC)c1C ZINC000005020916 206229425 /nfs/dbraw/zinc/22/94/25/206229425.db2.gz SVZTYDQQBQCLLL-UHFFFAOYSA-N 0 0 397.504 3.640 50 30 GHEARN COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4ccc(C#N)cc4)C3=O)ccc2c1 ZINC000009534632 206331307 /nfs/dbraw/zinc/33/13/07/206331307.db2.gz PLQNRSUZTOGICX-HSZRJFAPSA-N 0 0 385.423 3.687 50 30 GHEARN CC(=O)Oc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000000626658 206309952 /nfs/dbraw/zinc/30/99/52/206309952.db2.gz ZWCDAGKPFNVXHP-FQEVSTJZSA-N 0 0 383.444 3.531 50 30 GHEARN CCOc1cc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)ccc1OC ZINC000000715170 206318912 /nfs/dbraw/zinc/31/89/12/206318912.db2.gz CWNQJFJNMTWMJH-UHFFFAOYSA-N 0 0 383.411 3.887 50 30 GHEARN COc1cccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)c1 ZINC000000849072 206327275 /nfs/dbraw/zinc/32/72/75/206327275.db2.gz LDAGJFWSWBRPIC-QGZVFWFLSA-N 0 0 380.425 3.794 50 30 GHEARN COc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)c1 ZINC000000849406 206327739 /nfs/dbraw/zinc/32/77/39/206327739.db2.gz UMGJMMBFYBZLCT-NKWDDMGQSA-N 0 0 397.500 3.902 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000000847241 206327908 /nfs/dbraw/zinc/32/79/08/206327908.db2.gz WTQXEOYEEDSBTM-QGZVFWFLSA-N 0 0 391.851 3.585 50 30 GHEARN Cc1cc2c(cc1C)N[C@@H](CC(=O)Nc1sc3c(c1C#N)CCCC3)C(=O)N2 ZINC000000938442 206336114 /nfs/dbraw/zinc/33/61/14/206336114.db2.gz XGKCYKHLZGGNBW-KRWDZBQOSA-N 0 0 394.500 3.877 50 30 GHEARN COc1ccc(/C=N/N2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1 ZINC000001009705 206340433 /nfs/dbraw/zinc/34/04/33/206340433.db2.gz IJYFZVKHEOGKFS-WYRLOYKNSA-N 0 0 384.482 3.939 50 30 GHEARN Cc1cc(C)c2c(n1)sc1c2nc(C)n(/N=C/c2ccc3c(c2)OCO3)c1=O ZINC000001036377 206344861 /nfs/dbraw/zinc/34/48/61/206344861.db2.gz QHIJPRRKKFAACQ-ODCIPOBUSA-N 0 0 392.440 3.542 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000001060753 206347724 /nfs/dbraw/zinc/34/77/24/206347724.db2.gz YFZFZTMSOIYRNK-NFJKTXFASA-N 0 0 397.405 3.575 50 30 GHEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000001432870 206382268 /nfs/dbraw/zinc/38/22/68/206382268.db2.gz BBDCZIKQLJPARJ-QUCCMNQESA-N 0 0 390.483 3.889 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000002495355 206418578 /nfs/dbraw/zinc/41/85/78/206418578.db2.gz GKWCEJTUQQPWSQ-AUUYWEPGSA-N 0 0 395.480 3.996 50 30 GHEARN O=C(Nc1ccccc1)[C@@H]1CC(=O)NC(Nc2cc(Cl)cc(Cl)c2)=N1 ZINC000002241644 206404273 /nfs/dbraw/zinc/40/42/73/206404273.db2.gz YULNVVLRRGHJMJ-AWEZNQCLSA-N 0 0 377.231 3.938 50 30 GHEARN COc1ccc(Br)cc1CN=Nc1nccc(C(F)(F)F)n1 ZINC000004324203 206514761 /nfs/dbraw/zinc/51/47/61/206514761.db2.gz OMPVPKZNQPFJDQ-FBCYGCLPSA-N 0 0 375.148 3.713 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)sc2C1 ZINC000005485553 206615412 /nfs/dbraw/zinc/61/54/12/206615412.db2.gz FVESJTYAYKLAIJ-CYBMUJFWSA-N 0 0 392.484 3.866 50 30 GHEARN Cn1c2ccccc2c2nnc(N=NCc3ccc(Cl)c([N+](=O)[O-])c3)nc21 ZINC000005337967 206606693 /nfs/dbraw/zinc/60/66/93/206606693.db2.gz AEHFPPUGOYCZDP-DJKKODMXSA-N 0 0 381.783 3.524 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4ccccc4)nn3cnc1O2 ZINC000005351177 206607734 /nfs/dbraw/zinc/60/77/34/206607734.db2.gz HBHMCAPAWFESGX-GOSISDBHSA-N 0 0 384.395 3.916 50 30 GHEARN COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 ZINC000013624367 206984125 /nfs/dbraw/zinc/98/41/25/206984125.db2.gz XRKMJWWQHJENDQ-UHFFFAOYSA-N 0 0 379.416 3.644 50 30 GHEARN Cc1nc(-c2ccc(CCNC(=O)COc3ccccc3C#N)cc2)cs1 ZINC000014673403 207026664 /nfs/dbraw/zinc/02/66/64/207026664.db2.gz YEZODALLGPDKSM-UHFFFAOYSA-N 0 0 377.469 3.728 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1C#N ZINC000014779785 207028887 /nfs/dbraw/zinc/02/88/87/207028887.db2.gz LSXYCAFZFPKKOF-UHFFFAOYSA-N 0 0 390.443 3.759 50 30 GHEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1 ZINC000018207782 207095542 /nfs/dbraw/zinc/09/55/42/207095542.db2.gz IBZRMRQQVQCUOX-UHFFFAOYSA-N 0 0 375.432 3.632 50 30 GHEARN COc1ccc(OC)c([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1 ZINC000018196789 207095601 /nfs/dbraw/zinc/09/56/01/207095601.db2.gz WEGKXGFBFPDQFS-OAQYLSRUSA-N 0 0 379.412 3.997 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@@H](c3ccccc3)C12 ZINC000018198828 207096101 /nfs/dbraw/zinc/09/61/01/207096101.db2.gz DQMHOHQHUZGJNR-IBGZPJMESA-N 0 0 389.484 3.987 50 30 GHEARN COc1cccc(-c2c3c(C)nn(-c4ccccc4)c3nc(N)c2C#N)c1OC ZINC000020504002 207199460 /nfs/dbraw/zinc/19/94/60/207199460.db2.gz RJTCPMTUALHRTO-UHFFFAOYSA-N 0 0 385.427 3.867 50 30 GHEARN CC[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(C)c2)ccc1=O ZINC000021175935 207229113 /nfs/dbraw/zinc/22/91/13/207229113.db2.gz XBDQKPIGXHKPNW-OAQYLSRUSA-N 0 0 386.455 3.989 50 30 GHEARN COCCCCN1C(=O)[C@@H](Oc2ccc(C)cc2C)[C@H]1c1ccc(C#N)cc1 ZINC000058157180 207765043 /nfs/dbraw/zinc/76/50/43/207765043.db2.gz PBCORXPKOBXWSJ-YADHBBJMSA-N 0 0 378.472 3.933 50 30 GHEARN COc1cccc2cc(C(=O)Nc3cccc(Cl)c3)/c(=N/OC(C)=O)oc21 ZINC000067350828 207891488 /nfs/dbraw/zinc/89/14/88/207891488.db2.gz SZEAKQLYNMSZMV-QOCHGBHMSA-N 0 0 386.791 3.726 50 30 GHEARN Cc1ccc(OS(=O)(=O)c2ccccc2C#N)c(-c2nc3ncccc3o2)c1 ZINC000096279055 208303276 /nfs/dbraw/zinc/30/32/76/208303276.db2.gz ZZUKKOQGWHUACH-UHFFFAOYSA-N 0 0 391.408 3.838 50 30 GHEARN C=CCN1c2ccc(NC(=O)Cc3ccc(F)cc3)cc2OCC(C)(C)C1=O ZINC000008958748 208701312 /nfs/dbraw/zinc/70/13/12/208701312.db2.gz OJIXROUMIOTZAS-UHFFFAOYSA-N 0 0 382.435 3.945 50 30 GHEARN C=CCN1c2ccc(NC(=O)COc3ccccc3)cc2OCC(C)(C)C1=O ZINC000008958716 208702381 /nfs/dbraw/zinc/70/23/81/208702381.db2.gz ZMNSSWODSBJSOU-UHFFFAOYSA-N 0 0 380.444 3.642 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)C1=O ZINC000013546566 518265133 /nfs/dbraw/zinc/26/51/33/518265133.db2.gz QMFCVNPYUKIUJI-BOPFTXTBSA-N 0 0 381.413 3.672 50 30 GHEARN C#CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)c2cccc(C)c21 ZINC000032095252 518266887 /nfs/dbraw/zinc/26/68/87/518266887.db2.gz GNEDMGJAZGKWHT-XMMPIXPASA-N 0 0 396.450 3.747 50 30 GHEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1 ZINC000032071530 518332661 /nfs/dbraw/zinc/33/26/61/518332661.db2.gz BUVYNQUXHHTGJR-OAHLLOKOSA-N 0 0 393.834 3.760 50 30 GHEARN C=C(Br)CNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C ZINC000058419509 518583282 /nfs/dbraw/zinc/58/32/82/518583282.db2.gz GSJVOCBQYJAJRS-UHFFFAOYSA-N 0 0 397.294 3.774 50 30 GHEARN C=CCN(C(=O)Cc1cc(OCC)c(OCC)cc1Br)C1CC1 ZINC000095459038 518733097 /nfs/dbraw/zinc/73/30/97/518733097.db2.gz PXOMJFKAKPRSTM-UHFFFAOYSA-N 0 0 382.298 3.966 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc2c(c1)OCO2 ZINC000004943824 518797454 /nfs/dbraw/zinc/79/74/54/518797454.db2.gz SDFVNFRXMANPSA-UHFFFAOYSA-N 0 0 397.818 3.947 50 30 GHEARN C=CCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)c(C)s2)=C1N ZINC000034784680 518857164 /nfs/dbraw/zinc/85/71/64/518857164.db2.gz ZQTFXHPUICRKCJ-UHFFFAOYSA-N 0 0 390.306 3.579 50 30 GHEARN C=CCOc1ccc(CN(C)C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1 ZINC000022877162 519029444 /nfs/dbraw/zinc/02/94/44/519029444.db2.gz SRXQUPAGGDHQAJ-UHFFFAOYSA-N 0 0 393.487 3.720 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)NCc3ccc(OC)cc3)cs2)c1C ZINC000033320716 519123097 /nfs/dbraw/zinc/12/30/97/519123097.db2.gz SDGQTGYAOBAJHM-UHFFFAOYSA-N 0 0 396.516 3.542 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1ccccc1 ZINC000003485351 519207142 /nfs/dbraw/zinc/20/71/42/519207142.db2.gz NNNSUBKLVQCSIJ-UHFFFAOYSA-N 0 0 394.500 3.548 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1 ZINC000003454932 519207498 /nfs/dbraw/zinc/20/74/98/519207498.db2.gz HFVUMGCLTPEXPI-UHFFFAOYSA-N 0 0 382.464 3.679 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccncc1 ZINC000000623088 519219095 /nfs/dbraw/zinc/21/90/95/519219095.db2.gz FKYKPUOGOUQDHM-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN CCOC(=O)C(N=Nc1ccccc1OC)C(=O)CSc1ccc(C)cc1 ZINC000100298864 520398025 /nfs/dbraw/zinc/39/80/25/520398025.db2.gz YCXOJYAMFZRHKM-QOCHGBHMSA-N 0 0 386.473 3.696 50 30 GHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000019972768 520825680 /nfs/dbraw/zinc/82/56/80/520825680.db2.gz CXKYOYZWGLBDOV-UZLBHIALSA-N 0 0 385.435 3.516 50 30 biogenic GHEARN CCOC(=O)[C@@](O)(c1ccc(/N=C/c2ccc(F)cc2)c(OC)c1)C(F)(F)F ZINC000002344825 521176402 /nfs/dbraw/zinc/17/64/02/521176402.db2.gz JNXXJGNEYFKWKI-DAFNMPDCSA-N 0 0 399.340 3.898 50 30 GHEARN CCOC(=O)[C@](O)(c1ccc(/N=C/c2ccc(F)cc2)c(OC)c1)C(F)(F)F ZINC000004770024 521350352 /nfs/dbraw/zinc/35/03/52/521350352.db2.gz JNXXJGNEYFKWKI-SFQCIDFKSA-N 0 0 399.340 3.898 50 30 GHEARN CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1CCC[C@H](C(F)(F)F)C1 ZINC000082071312 521804649 /nfs/dbraw/zinc/80/46/49/521804649.db2.gz AVYMPTCQCIXQNK-HOCLYGCPSA-N 0 0 399.457 3.958 50 30 GHEARN COc1cc(C=CC(=O)OCC(=O)c2c(C)cc(C)cc2C)ccc1OCC#N ZINC000003346406 521933572 /nfs/dbraw/zinc/93/35/72/521933572.db2.gz MQKQYNDXAZWLTM-SOFGYWHQSA-N 0 0 393.439 3.962 50 30 GHEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000019772413 522236874 /nfs/dbraw/zinc/23/68/74/522236874.db2.gz NMQGNOXFVNBMQE-MPBGBICISA-N 0 0 385.460 3.710 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(O)cc2)C1=O ZINC000036257229 522896833 /nfs/dbraw/zinc/89/68/33/522896833.db2.gz ABJAPHFYJSWEQR-LFIBNONCSA-N 0 0 383.425 3.554 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cccc(C)c2O)C1=O ZINC000036257224 522897260 /nfs/dbraw/zinc/89/72/60/522897260.db2.gz ZKYPLLMOLDHMCC-LFIBNONCSA-N 0 0 397.452 3.863 50 30 GHEARN CN=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000013370806 523670048 /nfs/dbraw/zinc/67/00/48/523670048.db2.gz WSIKUVDZKVQLGC-GOSISDBHSA-N 0 0 397.500 3.584 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F ZINC000102861186 523789161 /nfs/dbraw/zinc/78/91/61/523789161.db2.gz AVMAQCYDQDRNSK-HVESIFNPSA-N 0 0 389.810 3.547 50 30 GHEARN COc1ccc(CCNC(C)=C2C(=O)CC(c3ccccc3)CC2=O)cc1OC ZINC000102969738 523973839 /nfs/dbraw/zinc/97/38/39/523973839.db2.gz DAELNAIKXXJUIJ-UHFFFAOYSA-N 0 0 393.483 3.826 50 30 GHEARN Cc1cccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)c1 ZINC000002585021 524224123 /nfs/dbraw/zinc/22/41/23/524224123.db2.gz XDXFRCIMIDNOMB-PXLXIMEGSA-N 0 0 394.452 3.527 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2ccccc2)o1 ZINC000002618227 524529895 /nfs/dbraw/zinc/52/98/95/524529895.db2.gz FFKHGXYRRBJGCT-UHFFFAOYSA-N 0 0 394.456 3.784 50 30 GHEARN Cc1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000002566390 524628328 /nfs/dbraw/zinc/62/83/28/524628328.db2.gz XBUKLCDLUDJELK-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cccc3ccccc32)c1 ZINC000017078450 524871868 /nfs/dbraw/zinc/87/18/68/524871868.db2.gz DCXKXVVPZJNHQH-STZFKDTASA-N 0 0 384.457 3.560 50 30 GHEARN Cc1cc(Cl)ccc1OCC(=O)ONC(=N)c1ccc(Br)cc1 ZINC000005034825 524904588 /nfs/dbraw/zinc/90/45/88/524904588.db2.gz ZDKNYEAOUVRXBS-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc3ccccc32)c(OC)c1 ZINC000017078468 525015538 /nfs/dbraw/zinc/01/55/38/525015538.db2.gz GYKUJJCENFYSFM-STZFKDTASA-N 0 0 384.457 3.560 50 30 GHEARN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c1OC ZINC000020611362 525767418 /nfs/dbraw/zinc/76/74/18/525767418.db2.gz QGBIMGAPWAPGLR-UNOMPAQXSA-N 0 0 381.428 3.621 50 30 biogenic GHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102801856 525787726 /nfs/dbraw/zinc/78/77/26/525787726.db2.gz WOJGZDWMHUACAQ-UDOZCRMJSA-N 0 0 377.440 3.596 50 30 GHEARN C[C@@H](C#N)OC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 ZINC000005882709 526239302 /nfs/dbraw/zinc/23/93/02/526239302.db2.gz YTPZUHXQBSPEDA-ZDUSSCGKSA-N 0 0 382.420 3.621 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1cc2ccccc2cc1O)c1ccc(F)cc1 ZINC000010660180 526451280 /nfs/dbraw/zinc/45/12/80/526451280.db2.gz ZKOLTMUDLPPOEE-UHFFFAOYSA-N 0 0 392.386 3.788 50 30 GHEARN N#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000009549288 526473695 /nfs/dbraw/zinc/47/36/95/526473695.db2.gz PNTMEQVPWICIQN-JOCHJYFZSA-N 0 0 398.462 3.613 50 30 GHEARN N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1 ZINC000002317817 526505582 /nfs/dbraw/zinc/50/55/82/526505582.db2.gz ZFOUKKYDGYOXFW-IBGZPJMESA-N 0 0 399.498 3.934 50 30 GHEARN O=C1CS/C(=N\N=C\c2ccc(Br)cc2)N1Cc1ccccc1 ZINC000013584115 527015393 /nfs/dbraw/zinc/01/53/93/527015393.db2.gz ILDPXWPXAGJTOY-HCDAPJTOSA-N 0 0 388.290 3.915 50 30 GHEARN O=C1Nc2ccccc2/C1=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000017293503 527090552 /nfs/dbraw/zinc/09/05/52/527090552.db2.gz WGOVHWYNXLUYOQ-UHFFFAOYSA-N 0 0 396.494 3.750 50 30 GHEARN CC(Cl)=NOC(NC(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F ZINC000245327781 528709654 /nfs/dbraw/zinc/70/96/54/528709654.db2.gz RCDSCQOYKUDLRE-UHFFFAOYSA-N 0 0 378.660 3.613 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129706 570211106 /nfs/dbraw/zinc/21/11/06/570211106.db2.gz FRGWPXSLWHWIDC-FQEVSTJZSA-N 0 0 381.476 3.689 50 30 GHEARN CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000000726483 570221182 /nfs/dbraw/zinc/22/11/82/570221182.db2.gz RPHPTPVFMSKOSY-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1 ZINC000001189443 570254155 /nfs/dbraw/zinc/25/41/55/570254155.db2.gz BZRGDCIOTGBBMF-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN COc1ccccc1-n1cc(-c2cc(-c3cccc(O)c3)c(C#N)c(N)n2)cn1 ZINC000071762234 570283075 /nfs/dbraw/zinc/28/30/75/570283075.db2.gz CAESYEBXNTUEGJ-UHFFFAOYSA-N 0 0 383.411 3.769 50 30 GHEARN C=CCOc1ccc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1OC ZINC000012886604 570284843 /nfs/dbraw/zinc/28/48/43/570284843.db2.gz YTNNELNVBWRGPO-UHFFFAOYSA-N 0 0 396.487 3.896 50 30 GHEARN O=S(=O)(N/N=C/c1cc(O)ccc1Cl)c1ccc(Cl)cc1Cl ZINC000002573715 570291261 /nfs/dbraw/zinc/29/12/61/570291261.db2.gz QLVCWEBGSOHKGB-REZTVBANSA-N 0 0 379.652 3.665 50 30 GHEARN C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)cc4)cc3c2C1 ZINC000032945376 570301850 /nfs/dbraw/zinc/30/18/50/570301850.db2.gz FDNQJXFSOMHVLZ-CQSZACIVSA-N 0 0 387.439 3.960 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000002796718 570302641 /nfs/dbraw/zinc/30/26/41/570302641.db2.gz OXDNEKJVTRDCBH-FQEVSTJZSA-N 0 0 395.459 3.575 50 30 GHEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)Cc3ccc(C(F)(F)F)cc3)C2)c1 ZINC000575614286 570340405 /nfs/dbraw/zinc/34/04/05/570340405.db2.gz YNADMVSCIXMVKY-KRWDZBQOSA-N 0 0 389.377 3.585 50 30 GHEARN Cc1cc2nc(C)c(CCC(=O)Nc3sc4c(c3C#N)CCC4)c(C)n2n1 ZINC000060949491 570350214 /nfs/dbraw/zinc/35/02/14/570350214.db2.gz BDSBOEVQMLJYDL-UHFFFAOYSA-N 0 0 379.489 3.648 50 30 GHEARN C=C(C)Cn1c(SCc2cc(=O)[nH][nH]2)nc2sc3c(c2c1=O)CCCC3 ZINC000004911314 570363206 /nfs/dbraw/zinc/36/32/06/570363206.db2.gz WSZRRWVAAOEWCR-UHFFFAOYSA-N 0 0 388.518 3.634 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC)cc1 ZINC000004573031 570385406 /nfs/dbraw/zinc/38/54/06/570385406.db2.gz ZBBCKETUHHUOEP-WXVFVKJXSA-N 0 0 383.473 3.675 50 30 GHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(Br)c1 ZINC000005009228 570394916 /nfs/dbraw/zinc/39/49/16/570394916.db2.gz YJIULOSBUQWWEW-UHFFFAOYSA-N 0 0 386.274 3.775 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000004754977 570403024 /nfs/dbraw/zinc/40/30/24/570403024.db2.gz CCSHTNKUOINPQD-LOVXZMAPSA-N 0 0 383.473 3.871 50 30 GHEARN CCSc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004777011 570404907 /nfs/dbraw/zinc/40/49/07/570404907.db2.gz PWPMHQQGAWUSTG-MRXNPFEDSA-N 0 0 399.476 3.956 50 30 GHEARN CN(CCC#N)Cn1nc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=S ZINC000025157285 570407485 /nfs/dbraw/zinc/40/74/85/570407485.db2.gz KMFAARDFWORNGJ-UHFFFAOYSA-N 0 0 384.896 3.922 50 30 GHEARN COc1ccccc1[C@@H]1C2C(=O)C[C@H](c3ccc(F)cc3)CC2=Nc2ncnn21 ZINC000004814162 570407713 /nfs/dbraw/zinc/40/77/13/570407713.db2.gz UFFWEPNRWQMYFV-SPLOXXLWSA-N 0 0 390.418 3.842 50 30 GHEARN CCCN(CCC)C1=C(C(=O)c2ccccc2)NS(=O)(=O)c2ccccc21 ZINC000004817075 570408193 /nfs/dbraw/zinc/40/81/93/570408193.db2.gz BHONHGMXMVGPJG-UHFFFAOYSA-N 0 0 384.501 3.652 50 30 GHEARN O=[N+]([O-])c1ccc(N=NCc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1 ZINC000006505389 570482286 /nfs/dbraw/zinc/48/22/86/570482286.db2.gz WIILVYHKERKUPE-FRKPEAEDSA-N 0 0 383.133 3.851 50 30 GHEARN CC1(C)Oc2ccc3ccc(=O)oc3c2C(=CNc2ccc([N+](=O)[O-])cc2)C1=O ZINC000004881618 570498266 /nfs/dbraw/zinc/49/82/66/570498266.db2.gz QPSQGNNHKWOTAO-PTNGSMBKSA-N 0 0 392.367 3.894 50 30 GHEARN O=c1[nH]ncc(NN=Cc2c(Cl)ccc(Cl)c2Cl)c1Br ZINC000006622462 570506464 /nfs/dbraw/zinc/50/64/64/570506464.db2.gz VBVVLGGZGPHVDE-HQYXKAPLSA-N 0 0 396.459 3.939 50 30 GHEARN CO/N=C/C(=NNc1ccc(OC)cc1)C(=O)c1ccc(Br)cc1 ZINC000005210711 570511784 /nfs/dbraw/zinc/51/17/84/570511784.db2.gz IUUQTUWDKBWDNT-BRRLLNCPSA-N 0 0 390.237 3.741 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC(c1ccccc1)c1ccccc1 ZINC000005270119 570545839 /nfs/dbraw/zinc/54/58/39/570545839.db2.gz BHGWYLZSQWKRFK-UHFFFAOYSA-N 0 0 385.467 3.702 50 30 GHEARN CCOC(=O)C1C(C)=Nc2nc(-c3cccs3)nn2[C@@H]1c1ccc(C#N)cc1 ZINC000006732403 570556851 /nfs/dbraw/zinc/55/68/51/570556851.db2.gz SYIHJRPDLYYHJO-QGZVFWFLSA-N 0 0 391.456 3.730 50 30 GHEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000006756213 570573169 /nfs/dbraw/zinc/57/31/69/570573169.db2.gz LWKLXYNZRAPUHZ-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN COc1ccc(CCN2C(=O)[C@@H](C)S[C@H]2c2ccc(C#N)cc2)cc1OC ZINC000006787366 570593080 /nfs/dbraw/zinc/59/30/80/570593080.db2.gz FDRNCJLAPYPXPM-SZNDQCEHSA-N 0 0 382.485 3.781 50 30 GHEARN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000005444132 570594640 /nfs/dbraw/zinc/59/46/40/570594640.db2.gz NFGMZIFGYGHBEY-GOSISDBHSA-N 0 0 380.400 3.829 50 30 GHEARN CCn1c2ccccc2c2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc21 ZINC000005490725 570613426 /nfs/dbraw/zinc/61/34/26/570613426.db2.gz YXUWRQHQVCRGJB-RBZFPXEDSA-N 0 0 396.520 3.534 50 30 GHEARN O=C(c1ccco1)N1CCC[C@@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309768 570616474 /nfs/dbraw/zinc/61/64/74/570616474.db2.gz WTZNEHMUGPHGOD-NRFANRHFSA-N 0 0 379.464 3.528 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000006813193 570616937 /nfs/dbraw/zinc/61/69/37/570616937.db2.gz WBRPGSSPGFOJPZ-MRXNPFEDSA-N 0 0 377.425 3.629 50 30 GHEARN CC(C)(C)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000005560311 570637883 /nfs/dbraw/zinc/63/78/83/570637883.db2.gz MDRGLFIKJJLSKM-UHFFFAOYSA-N 0 0 381.388 3.559 50 30 GHEARN COC(=O)c1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1 ZINC000005787988 570690346 /nfs/dbraw/zinc/69/03/46/570690346.db2.gz QUGUQWNPSSCBRD-KRWDZBQOSA-N 0 0 384.819 3.637 50 30 GHEARN Cc1nc(SCC(=O)Nc2ccccc2C#N)[nH]c1Cc1ccc(O)cc1 ZINC000004626150 570703914 /nfs/dbraw/zinc/70/39/14/570703914.db2.gz MWCKVKKZSNVDOV-UHFFFAOYSA-N 0 0 378.457 3.617 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCc3ccccc3C2)c1C#N ZINC000036437845 570706215 /nfs/dbraw/zinc/70/62/15/570706215.db2.gz OIWJWJYACZFQAA-UHFFFAOYSA-N 0 0 388.471 3.615 50 30 GHEARN N#Cc1cccc(NC(=O)CSc2ccc(-c3nc(C4CC4)no3)cn2)c1 ZINC000065185764 570724420 /nfs/dbraw/zinc/72/44/20/570724420.db2.gz IKKLWVURJLMQMW-UHFFFAOYSA-N 0 0 377.429 3.611 50 30 GHEARN N#Cc1ccccc1CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000007005939 570738264 /nfs/dbraw/zinc/73/82/64/570738264.db2.gz DPSISVRAHAUSLW-DEOSSOPVSA-N 0 0 381.435 3.748 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccc(COc2ccccc2)o1 ZINC000006125325 570738508 /nfs/dbraw/zinc/73/85/08/570738508.db2.gz GWDQCUWERWZOHP-UHFFFAOYSA-N 0 0 382.397 3.587 50 30 GHEARN C=CCN1C(=O)S/C(=C/c2cc(Br)cc(OCC)c2O)C1=O ZINC000001018546 570746360 /nfs/dbraw/zinc/74/63/60/570746360.db2.gz REGDNCAEJRCNDI-KPKJPENVSA-N 0 0 384.251 3.776 50 30 GHEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@@]12C#N ZINC000013154433 570749493 /nfs/dbraw/zinc/74/94/93/570749493.db2.gz XJNIDPXCCOSCQA-NEWSRXKRSA-N 0 0 397.573 3.785 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973716 570783189 /nfs/dbraw/zinc/78/31/89/570783189.db2.gz PMZJFNIGYHXHPM-SWTGTHOSSA-N 0 0 390.461 3.507 50 30 GHEARN COc1ccc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc1 ZINC000005860764 570797938 /nfs/dbraw/zinc/79/79/38/570797938.db2.gz FIMHSOQCZMIDQR-MRXNPFEDSA-N 0 0 397.500 3.844 50 30 GHEARN N#CCCN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1ccc(F)cc1 ZINC000005932503 570805053 /nfs/dbraw/zinc/80/50/53/570805053.db2.gz HNLZAVISJKZMGT-UHFFFAOYSA-N 0 0 382.420 3.513 50 30 GHEARN CC(NCc1ccc(C(=O)N2CCCCC2)cc1)=C1C(=O)CC(C)(C)CC1=O ZINC000101392066 570821609 /nfs/dbraw/zinc/82/16/09/570821609.db2.gz BKHMSDMRECABJA-UHFFFAOYSA-N 0 0 382.504 3.635 50 30 GHEARN CCOc1ccc(C2=Nc3ncnn3/C2=N/Cc2ccccc2)cc1OCC ZINC000102651051 570855492 /nfs/dbraw/zinc/85/54/92/570855492.db2.gz RXMDQJMGVWUNKD-LSDHQDQOSA-N 0 0 375.432 3.657 50 30 GHEARN CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)c(C)c2)cc1 ZINC000009882277 570886270 /nfs/dbraw/zinc/88/62/70/570886270.db2.gz DTTRIINRGYSRJB-UHFFFAOYSA-N 0 0 380.444 3.806 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccc(CC(=O)NCc3cccs3)cc2)cc1 ZINC000013716686 570900948 /nfs/dbraw/zinc/90/09/48/570900948.db2.gz KYQNGZIWOODROD-UHFFFAOYSA-N 0 0 375.453 3.731 50 30 GHEARN COc1cc(/C=N/O)c(Br)cc1OCC(=O)Nc1ccccc1C ZINC000015989819 570910747 /nfs/dbraw/zinc/91/07/47/570910747.db2.gz OYWLVJVNKNVMDY-DJKKODMXSA-N 0 0 393.237 3.592 50 30 GHEARN N#Cc1nc(-c2ccc(COc3ccccc3Cl)o2)oc1N1CCOCC1 ZINC000033324461 570978536 /nfs/dbraw/zinc/97/85/36/570978536.db2.gz ODKJOEZAYUUQBK-UHFFFAOYSA-N 0 0 385.807 3.875 50 30 GHEARN O=C(NCC(F)(F)F)C1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000012737516 570979002 /nfs/dbraw/zinc/97/90/02/570979002.db2.gz JBYNINGRDRWMBX-UHFFFAOYSA-N 0 0 393.203 3.820 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2)C1=O ZINC000004699825 570997151 /nfs/dbraw/zinc/99/71/51/570997151.db2.gz FKYFLAWJYSRJPY-CWOOXZEWSA-N 0 0 384.432 3.688 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2C#N)cs1 ZINC000012757378 571007408 /nfs/dbraw/zinc/00/74/08/571007408.db2.gz YSIVULSUWFRJKW-UHFFFAOYSA-N 0 0 381.482 3.742 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NC[C@@H]1CCCO1 ZINC000046132194 571023922 /nfs/dbraw/zinc/02/39/22/571023922.db2.gz DQQAIOCJOZBJNR-IBGZPJMESA-N 0 0 395.503 3.997 50 30 GHEARN COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccco2)cc1OC ZINC000252622868 571034936 /nfs/dbraw/zinc/03/49/36/571034936.db2.gz OELJTQBIYFODPN-UHFFFAOYSA-N 0 0 375.384 3.556 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000001010253 837014125 /nfs/dbraw/zinc/01/41/25/837014125.db2.gz SIPQZILUKLFGTG-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN N#C[C@]1(c2ccccn2)CCCN(C(=O)N[C@@H](CCc2ccccc2)C(F)F)C1 ZINC000888100221 842521296 /nfs/dbraw/zinc/52/12/96/842521296.db2.gz XIVADRGYKJUDGW-PGRDOPGGSA-N 0 0 398.457 3.915 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000002644714 861461331 /nfs/dbraw/zinc/46/13/31/861461331.db2.gz HWAZTTXZRGCJRZ-HXUWFJFHSA-N 0 0 395.488 3.674 50 30 GHEARN O=C(Cn1nc(C(F)(F)F)cc1C1CC1)Nc1c(F)c(F)cc(F)c1F ZINC000002739530 861561500 /nfs/dbraw/zinc/56/15/00/861561500.db2.gz RBUPWYHOCXPQCS-UHFFFAOYSA-N 0 0 381.251 3.974 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000013098563 848373770 /nfs/dbraw/zinc/37/37/70/848373770.db2.gz SDLGMRWMKHENIJ-OSFPBLSVSA-N 0 0 395.499 3.806 50 30 GHEARN N#CCSc1nc2c3cc([N+](=O)[O-])ccc3sc2c(=O)n1Cc1ccco1 ZINC000002960378 862066904 /nfs/dbraw/zinc/06/69/04/862066904.db2.gz ZADJIHODKPHLMF-UHFFFAOYSA-N 0 0 398.425 3.776 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(-c2cccs2)n1 ZINC000003274853 862300624 /nfs/dbraw/zinc/30/06/24/862300624.db2.gz JMLDQNCDFNTWHY-UHFFFAOYSA-N 0 0 375.866 3.789 50 30 GHEARN C=CCn1c(SCC(=O)NCCC2=CCCCC2)nnc1-c1ccncc1 ZINC000003398919 862386630 /nfs/dbraw/zinc/38/66/30/862386630.db2.gz HGSGOQUYDLHDKL-UHFFFAOYSA-N 0 0 383.521 3.625 50 30 GHEARN N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000003408814 862390125 /nfs/dbraw/zinc/39/01/25/862390125.db2.gz WHSSJFKCTKDVDN-UHFFFAOYSA-N 0 0 399.450 3.548 50 30 GHEARN N#Cc1ccc(C2(NC(=O)Nc3nc4ccccc4s3)CCOCC2)cc1 ZINC000528859177 855193711 /nfs/dbraw/zinc/19/37/11/855193711.db2.gz XVWMJQNONKWAMV-UHFFFAOYSA-N 0 0 378.457 3.995 50 30 GHEARN CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002318000 855195397 /nfs/dbraw/zinc/19/53/97/855195397.db2.gz FVZBACXBNRJHTD-KRWDZBQOSA-N 0 0 379.508 3.924 50 30 GHEARN C=C(C)CN(CC)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O ZINC000008132393 856000066 /nfs/dbraw/zinc/00/00/66/856000066.db2.gz UKEVBVXGFCDCKA-UHFFFAOYSA-N 0 0 381.501 3.858 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000009110440 856793723 /nfs/dbraw/zinc/79/37/23/856793723.db2.gz RILIGZFBHDHGEB-FQEVSTJZSA-N 0 0 393.439 3.777 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1ccc2ncsc2c1)c1ccc(F)cc1 ZINC000009726453 857327809 /nfs/dbraw/zinc/32/78/09/857327809.db2.gz ZUEAAPDXAYCBES-UHFFFAOYSA-N 0 0 383.404 3.539 50 30 GHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CCOc3ccccc3)sc2C1 ZINC000004280349 862928511 /nfs/dbraw/zinc/92/85/11/862928511.db2.gz WTNJBEUIQMSFLF-UHFFFAOYSA-N 0 0 399.472 3.542 50 30 GHEARN COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2C(=O)CCCC2=N3)cc1 ZINC000004279838 862928544 /nfs/dbraw/zinc/92/85/44/862928544.db2.gz LBISDBYGCLSVGT-FQEVSTJZSA-N 0 0 388.427 3.681 50 30 GHEARN CC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@H](OC(C)=O)[C@]3(C)CC[C@H]12 ZINC000257347531 858043409 /nfs/dbraw/zinc/04/34/09/858043409.db2.gz KLEGWZSOQSZBCO-FHJOOOADSA-N 0 0 388.504 3.993 50 30 GHEARN CC(=NOCC(=O)N(C)Cc1ccccc1)c1ccc(Br)s1 ZINC000606443821 859836589 /nfs/dbraw/zinc/83/65/89/859836589.db2.gz KJWOUOVHLHXHLA-UHFFFAOYSA-N 0 0 381.295 3.910 50 30 GHEARN CN1CC[C@@H](Sc2ccccc2NC(=O)/C=C\c2ccccc2C#N)C1=O ZINC000606443897 859836664 /nfs/dbraw/zinc/83/66/64/859836664.db2.gz DIPVQJNCVKLJNE-OEIFXAAASA-N 0 0 377.469 3.533 50 30 GHEARN COc1c2c(c(C(=O)/C=C/c3ccc(Cl)cc3)c3c1CN(C)CC3)OCO2 ZINC000020112811 860489515 /nfs/dbraw/zinc/48/95/15/860489515.db2.gz HOHUNSYPHCJPNP-VMPITWQZSA-N 0 0 385.847 3.961 50 30 biogenic GHEARN CO[C@@H](C(=O)N(Cc1ccc(Cl)cc1)c1cccc(C#N)c1)[C@H]1CCOC1 ZINC000598815823 865034055 /nfs/dbraw/zinc/03/40/55/865034055.db2.gz WLRBPGNZRNLVRI-FXAWDEMLSA-N 0 0 384.863 3.796 50 30 GHEARN C=CCN=c1scc(-c2ccccc2)n1C[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000252625223 882066294 /nfs/dbraw/zinc/06/62/94/882066294.db2.gz QFMULBXAEDXKTC-LJQANCHMSA-N 0 0 381.457 3.945 50 30 GHEARN CCCNc1nnc(SCC(=O)Nc2ccccc2SCC#N)s1 ZINC000007793486 882399150 /nfs/dbraw/zinc/39/91/50/882399150.db2.gz HIFUZROSMWSYQV-UHFFFAOYSA-N 0 0 379.536 3.706 50 30 GHEARN COc1cc(C=NNc2ccccn2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000254735580 916932736 /nfs/dbraw/zinc/93/27/36/916932736.db2.gz MECNAJUDMRQRJJ-UHFFFAOYSA-N 0 0 397.456 3.612 50 30 GHEARN Cn1ccnc1C(=NN=c1[nH]c2ccccc2s1)c1cccc([N+](=O)[O-])c1 ZINC000254854637 917121935 /nfs/dbraw/zinc/12/19/35/917121935.db2.gz IWETXYUSXFLLKP-UHFFFAOYSA-N 0 0 378.417 3.803 50 30 GHEARN Cc1nn(-c2ccccc2)c(C)c1C=Nn1cnc2sc(C)c(C)c2c1=O ZINC000254855268 917122339 /nfs/dbraw/zinc/12/23/39/917122339.db2.gz UBCPDWIINFIIFF-UHFFFAOYSA-N 0 0 377.473 3.760 50 30 GHEARN O=C1N=C(NN=Cc2cccnc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000008671327 922113499 /nfs/dbraw/zinc/11/34/99/922113499.db2.gz MDZXZLAUBVXCAV-AWEZNQCLSA-N 0 0 392.456 3.561 50 30 GHEARN CCCn1c(=O)[nH]nc1S[C@H](C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000011388169 924918829 /nfs/dbraw/zinc/91/88/29/924918829.db2.gz CFFSYUQRXICWAP-LVLBFHFTSA-N 0 0 386.521 3.755 50 30 GHEARN COc1cc(/C=C/C(=O)Nc2sc3c(c2C#N)CCC3)cc(OC)c1OC ZINC000012814491 927905702 /nfs/dbraw/zinc/90/57/02/927905702.db2.gz YRCWBXAHSVKPCP-BQYQJAHWSA-N 0 0 384.457 3.786 50 30 GHEARN COc1ccc(C=[NH+][N-]n2cncn2)cc1CSc1nc2ccccc2s1 ZINC000005396065 230841601 /nfs/dbraw/zinc/84/16/01/230841601.db2.gz APIHKOAMEPBJJL-AWQFTUOYSA-N 0 0 396.501 3.766 50 30 GHEARN COc1ccc2c(c1)c(/C=C1/Oc3cc(OC(=O)N(C)C)ccc3C1=O)cn2C ZINC000009422953 230872051 /nfs/dbraw/zinc/87/20/51/230872051.db2.gz OZUBQHHINMYLID-AWQFTUOYSA-N 0 0 392.411 3.864 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 ZINC000004814770 206229212 /nfs/dbraw/zinc/22/92/12/206229212.db2.gz ZKDHUGUPHRVLLY-CQSZACIVSA-N 0 0 399.545 3.939 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O ZINC000000979853 206248882 /nfs/dbraw/zinc/24/88/82/206248882.db2.gz YGOLRWFFWADYET-YRNVUSSQSA-N 0 0 386.654 3.781 50 30 GHEARN C=CCNC(=O)c1c(N)n(-c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002290573 206250529 /nfs/dbraw/zinc/25/05/29/206250529.db2.gz UMUKVRNNNPRMEZ-UHFFFAOYSA-N 0 0 377.835 3.725 50 30 GHEARN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O ZINC000005825963 206292699 /nfs/dbraw/zinc/29/26/99/206292699.db2.gz FNRNSKVVSJTLMN-OCKHKDLRSA-N 0 0 384.384 3.644 50 30 biogenic GHEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000847277 206327592 /nfs/dbraw/zinc/32/75/92/206327592.db2.gz YAHNWFREONALKD-IBGZPJMESA-N 0 0 385.460 3.568 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OC ZINC000000882637 206330068 /nfs/dbraw/zinc/33/00/68/206330068.db2.gz JVYNIYXDCJUKBB-IBGZPJMESA-N 0 0 375.424 3.827 50 30 GHEARN COC(=O)c1sc(S(C)(=O)=O)c(C#N)c1-c1cc(C(C)(C)C)oc1C ZINC000001046806 206346084 /nfs/dbraw/zinc/34/60/84/206346084.db2.gz SFAYTBVIXDAUKA-UHFFFAOYSA-N 0 0 381.475 3.676 50 30 GHEARN CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)c(Cl)cc1OC(C)C ZINC000001126916 206356215 /nfs/dbraw/zinc/35/62/15/206356215.db2.gz AQXKGFMEEHFJOS-QGZVFWFLSA-N 0 0 382.913 3.908 50 30 GHEARN COC(=O)C(OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)c1ccccc1 ZINC000002057729 206397310 /nfs/dbraw/zinc/39/73/10/206397310.db2.gz FSIZWAQEMKRCII-UHFFFAOYSA-N 0 0 396.464 3.817 50 30 GHEARN Cc1ccc(S(=O)(=O)O[C@@H](c2ccccc2Cl)C(F)(F)[N+](=O)[O-])cc1 ZINC000003466589 206482775 /nfs/dbraw/zinc/48/27/75/206482775.db2.gz ZAUXRIQEYKHZSC-AWEZNQCLSA-N 0 0 391.779 3.965 50 30 GHEARN Cc1cc(C)cc(-n2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)c1 ZINC000004882409 206565867 /nfs/dbraw/zinc/56/58/67/206565867.db2.gz ROEUEIYBVHTPOA-UHFFFAOYSA-N 0 0 387.464 3.751 50 30 GHEARN O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915595 206570369 /nfs/dbraw/zinc/57/03/69/206570369.db2.gz SXPOTTPDMWJTHD-HOCLYGCPSA-N 0 0 379.387 3.559 50 30 GHEARN N#Cc1ccccc1NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2 ZINC000006808421 206680150 /nfs/dbraw/zinc/68/01/50/206680150.db2.gz NJZVBHSUXKGPLJ-UHFFFAOYSA-N 0 0 380.450 3.826 50 30 GHEARN COc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)cc(OC)c1OC ZINC000006924191 206694423 /nfs/dbraw/zinc/69/44/23/206694423.db2.gz PFNFFNUHDSAQTP-BOPFTXTBSA-N 0 0 384.457 3.912 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c1 ZINC000015644406 207052697 /nfs/dbraw/zinc/05/26/97/207052697.db2.gz IWYVKXUJZILVII-UHFFFAOYSA-N 0 0 389.386 3.967 50 30 GHEARN C=CCSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018222393 207097127 /nfs/dbraw/zinc/09/71/27/207097127.db2.gz PUKYWRFIPBGZKA-KRWDZBQOSA-N 0 0 382.489 3.920 50 30 GHEARN CCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N ZINC000019904890 207170825 /nfs/dbraw/zinc/17/08/25/207170825.db2.gz YOGXJKNUVJMMRT-UHFFFAOYSA-N 0 0 386.864 3.773 50 30 GHEARN CCCCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1 ZINC000020573717 207205348 /nfs/dbraw/zinc/20/53/48/207205348.db2.gz JAMPFOUNYAWXMM-UHFFFAOYSA-N 0 0 392.503 3.931 50 30 GHEARN COc1ccc(OC)c(NC(=O)[C@@H](C)Sc2nc3c(c(C)c2C#N)CCC3)c1 ZINC000022121909 207248313 /nfs/dbraw/zinc/24/83/13/207248313.db2.gz MWXNGHWTHLQLAT-CYBMUJFWSA-N 0 0 397.500 3.887 50 30 GHEARN N#Cc1cccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)c1 ZINC000023126634 207270148 /nfs/dbraw/zinc/27/01/48/207270148.db2.gz BNVQLKMOESTXNV-UHFFFAOYSA-N 0 0 386.436 3.635 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cn2cc(Cl)ccc2n1 ZINC000023329032 207273770 /nfs/dbraw/zinc/27/37/70/207273770.db2.gz LXCCEYIQPMNVCH-UHFFFAOYSA-N 0 0 380.791 3.909 50 30 GHEARN C[C@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(Cl)cc1)N(C)C ZINC000024834694 207296148 /nfs/dbraw/zinc/29/61/48/207296148.db2.gz AHQVSZIZACDOOW-GFCCVEGCSA-N 0 0 384.896 3.961 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2c(CC)cccc2CC)c1 ZINC000003031194 207310623 /nfs/dbraw/zinc/31/06/23/207310623.db2.gz ZNZRCOXJOIEWCT-UHFFFAOYSA-N 0 0 390.480 3.667 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)N3CCOCC3)o2)cc1 ZINC000027795034 207331716 /nfs/dbraw/zinc/33/17/16/207331716.db2.gz UQHZIRAKTSLEFI-GOSISDBHSA-N 0 0 378.432 3.600 50 30 GHEARN CC(C)(C)c1nc(C#N)c(NC[C@H](c2ccccc2Cl)N2CCOCC2)o1 ZINC000027794197 207332133 /nfs/dbraw/zinc/33/21/33/207332133.db2.gz QBINSVMOPNIJMM-QGZVFWFLSA-N 0 0 388.899 3.983 50 30 GHEARN CC(C)(C)c1nc(C#N)c(NC[C@@H](c2ccccc2Cl)N2CCOCC2)o1 ZINC000027794200 207332272 /nfs/dbraw/zinc/33/22/72/207332272.db2.gz QBINSVMOPNIJMM-KRWDZBQOSA-N 0 0 388.899 3.983 50 30 GHEARN CN(Cc1ccc(C#N)cc1)C(=O)c1cc(S(C)(=O)=O)c(Cl)cc1Cl ZINC000095410085 208182399 /nfs/dbraw/zinc/18/23/99/208182399.db2.gz LGLOECNORPLMRS-UHFFFAOYSA-N 0 0 397.283 3.541 50 30 GHEARN N#Cc1ccccc1OCc1ccc(C(=O)N2CCC[C@H]2[C@H]2CCCC2=O)o1 ZINC000095451324 208183550 /nfs/dbraw/zinc/18/35/50/208183550.db2.gz AGTCNPMPCJMOJO-MSOLQXFVSA-N 0 0 378.428 3.704 50 30 GHEARN COc1cc(C#N)ccc1OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 ZINC000021385040 208822081 /nfs/dbraw/zinc/82/20/81/208822081.db2.gz UNCLAPQWHKBLCC-UHFFFAOYSA-N 0 0 377.375 3.600 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 ZINC000000727470 220455673 /nfs/dbraw/zinc/45/56/73/220455673.db2.gz RUEFUIUNFNPFTF-OAHLLOKOSA-N 0 0 375.852 3.830 50 30 GHEARN N#Cc1cccnc1OC1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096119303 209010154 /nfs/dbraw/zinc/01/01/54/209010154.db2.gz CNBAIJJTUIYXHJ-UHFFFAOYSA-N 0 0 391.349 3.535 50 30 GHEARN N#Cc1cccnc1N1CCC2(C[C@H]2c2nnc(-c3cccc(F)c3)o2)CC1 ZINC000071890495 136166886 /nfs/dbraw/zinc/16/68/86/136166886.db2.gz YMXUSYWKENKFPB-KRWDZBQOSA-N 0 0 375.407 3.916 50 30 GHEARN Cc1cnc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)s1 ZINC000079017556 136173002 /nfs/dbraw/zinc/17/30/02/136173002.db2.gz CTVJEUJBLDECIN-UHFFFAOYSA-N 0 0 388.500 3.759 50 30 GHEARN C/N=C1/S/C(=C\c2ccccc2OCC(=O)Nc2ccc(C)cc2)C(=O)N1C ZINC000004679343 518571704 /nfs/dbraw/zinc/57/17/04/518571704.db2.gz JZIPSTWSXZWTJW-NOQVSKCTSA-N 0 0 395.484 3.544 50 30 GHEARN C=CCN(C(=O)CCn1c(=O)oc2ccccc21)c1nc2c(s1)CCCC2 ZINC000018698680 518732456 /nfs/dbraw/zinc/73/24/56/518732456.db2.gz SSTDVKGVAXTPBV-UHFFFAOYSA-N 0 0 383.473 3.539 50 30 GHEARN C=CCN(CC=C)C(=O)COc1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000008328221 518762537 /nfs/dbraw/zinc/76/25/37/518762537.db2.gz LAVAKGGYWIRNGO-UHFFFAOYSA-N 0 0 380.444 3.527 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1ccc(O)cc1 ZINC000012378002 518826244 /nfs/dbraw/zinc/82/62/44/518826244.db2.gz LZHKCXZDSVDBLZ-UMWYYCSLSA-N 0 0 382.441 3.896 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccccc2I)SC1=S ZINC000017163328 518833780 /nfs/dbraw/zinc/83/37/80/518833780.db2.gz XCZDNDBRRKNIQW-DHZHZOJOSA-N 0 0 387.267 3.678 50 30 GHEARN C=CCN1C(=O)S/C(=C\c2cc(Br)cc(OCC)c2O)C1=O ZINC000015010920 518842644 /nfs/dbraw/zinc/84/26/44/518842644.db2.gz REGDNCAEJRCNDI-GHXNOFRVSA-N 0 0 384.251 3.776 50 30 GHEARN C=CCNC(=O)c1ccccc1N1CCC(NC(=O)c2cccc(Cl)c2)CC1 ZINC000037525092 518938149 /nfs/dbraw/zinc/93/81/49/518938149.db2.gz XFOPRPVJJOAZRD-UHFFFAOYSA-N 0 0 397.906 3.655 50 30 GHEARN C=CCOc1ccc(CN(C)c2ccc(C(=O)NC3CC3)cc2[N+](=O)[O-])cc1 ZINC000040024813 519033880 /nfs/dbraw/zinc/03/38/80/519033880.db2.gz PONDEDIPSLLUMP-UHFFFAOYSA-N 0 0 381.432 3.688 50 30 GHEARN C=CCn1c(SCC(=O)N2CCC[C@@H](C)C2)nc2sc(CC)cc2c1=O ZINC000003364069 519200653 /nfs/dbraw/zinc/20/06/53/519200653.db2.gz HEJLRXRCEDMRIK-CYBMUJFWSA-N 0 0 391.562 3.557 50 30 GHEARN CCCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2cccc(OC)c2)S1 ZINC000005546192 520472443 /nfs/dbraw/zinc/47/24/43/520472443.db2.gz UATJWLZIIPSNIN-VZMFNRANSA-N 0 0 397.500 3.648 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000019314688 520496082 /nfs/dbraw/zinc/49/60/82/520496082.db2.gz AGESBEFFCKOHCJ-SFHVURJKSA-N 0 0 384.432 3.762 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000100430158 520508707 /nfs/dbraw/zinc/50/87/07/520508707.db2.gz FBVDNDLCKZGBJA-LJQANCHMSA-N 0 0 385.460 3.625 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cccc(O)c2O)C1=O ZINC000036258279 520536788 /nfs/dbraw/zinc/53/67/88/520536788.db2.gz QDVVDCFYKDUZDW-LFIBNONCSA-N 0 0 397.452 3.950 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCc2cccs2)C1=O ZINC000100479074 520538504 /nfs/dbraw/zinc/53/85/04/520538504.db2.gz PFOGHRAUQGRTLI-QINSGFPZSA-N 0 0 386.498 3.882 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036258396 520538749 /nfs/dbraw/zinc/53/87/49/520538749.db2.gz XYTURMUUMRFERY-LFIBNONCSA-N 0 0 383.425 3.641 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cccc(O)c2)C1=O ZINC000036258044 520540722 /nfs/dbraw/zinc/54/07/22/520540722.db2.gz NQCQKDTXBSLOIZ-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102584337 520556729 /nfs/dbraw/zinc/55/67/29/520556729.db2.gz PBOQMBKQRZLVPL-YDJIHCHBSA-N 0 0 395.455 3.931 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1ccc(C(=O)OC)cc1)O2 ZINC000036065986 520741897 /nfs/dbraw/zinc/74/18/97/520741897.db2.gz ZWGWLEKZFBFZLT-XDHOZWIPSA-N 0 0 381.428 3.637 50 30 GHEARN CCCCOc1cc(/C=C2/CS(=O)(=O)c3ccccc3C2=O)ccc1OC ZINC000096405118 520846136 /nfs/dbraw/zinc/84/61/36/520846136.db2.gz QOVIOKSPHTZGNK-VBKFSLOCSA-N 0 0 386.469 3.928 50 30 GHEARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N(C)CCC#N ZINC000072314810 521426410 /nfs/dbraw/zinc/42/64/10/521426410.db2.gz UJHIZYASUAKIEJ-CQSZACIVSA-N 0 0 385.489 3.764 50 30 GHEARN CCOC(=O)c1cc(Cl)c(OCC(=O)NC2(C#N)CCCC2)c(Cl)c1 ZINC000018772391 521435809 /nfs/dbraw/zinc/43/58/09/521435809.db2.gz RONJKQCGRWLFKE-UHFFFAOYSA-N 0 0 385.247 3.501 50 30 GHEARN COC(=O)c1cc(Cl)ccc1NCC(=O)Nc1ccccc1SCC#N ZINC000036392636 521866966 /nfs/dbraw/zinc/86/69/66/521866966.db2.gz ZAGRCBAEBSJYQN-UHFFFAOYSA-N 0 0 389.864 3.793 50 30 GHEARN COC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000036257331 522895596 /nfs/dbraw/zinc/89/55/96/522895596.db2.gz KLPVBZOSLQSOJO-GZTJUZNOSA-N 0 0 397.452 3.863 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(OC)c1 ZINC000017180660 523276415 /nfs/dbraw/zinc/27/64/15/523276415.db2.gz FKQGQFISLVSVGU-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN CC[C@@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000016995617 523606442 /nfs/dbraw/zinc/60/64/42/523606442.db2.gz ZUYSETILOAOKGJ-FDJFIASXSA-N 0 0 397.500 3.948 50 30 GHEARN CC[C@H](C)N(CC#Cc1ccccc1)C(=O)c1nnn(Cc2ccccc2)c1C ZINC000055226801 523924569 /nfs/dbraw/zinc/92/45/69/523924569.db2.gz BSYQBKIFZKUPNZ-IBGZPJMESA-N 0 0 386.499 3.927 50 30 GHEARN CCc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)s2)cc1 ZINC000006559199 523996974 /nfs/dbraw/zinc/99/69/74/523996974.db2.gz QMDYTQWBLOAMIV-GOSISDBHSA-N 0 0 387.534 3.745 50 30 GHEARN C[C@H]1CCC[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)C1 ZINC000020611373 524092897 /nfs/dbraw/zinc/09/28/97/524092897.db2.gz UKJAQMZQDMSSSC-LKEIMFIWSA-N 0 0 393.439 3.969 50 30 biogenic GHEARN COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000004427146 524111872 /nfs/dbraw/zinc/11/18/72/524111872.db2.gz JRDUEUYEDZIWHG-MAUKXSAKSA-N 0 0 399.468 3.514 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(O)c2)no1 ZINC000017858019 525050540 /nfs/dbraw/zinc/05/05/40/525050540.db2.gz VASJWERYFQUINM-LJQANCHMSA-N 0 0 390.395 3.780 50 30 GHEARN CS(=O)(=O)c1ccc(NN=C2c3cc(-c4ccccc4)ccc3NC2=O)cc1 ZINC000043957652 525254050 /nfs/dbraw/zinc/25/40/50/525254050.db2.gz GLDDACQTFJAKBO-UHFFFAOYSA-N 0 0 391.452 3.525 50 30 GHEARN Cc1c(/N=C/c2cc(Cl)cc3c2OCOC3)c(=O)n(-c2ccccc2)n1C ZINC000102535808 525521435 /nfs/dbraw/zinc/52/14/35/525521435.db2.gz CYZGZTBLGCWQRS-LSHDLFTRSA-N 0 0 383.835 3.755 50 30 GHEARN N#CCCn1cc(/C=C/C(=O)Oc2ccccc2)c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000002628665 526466213 /nfs/dbraw/zinc/46/62/13/526466213.db2.gz JRMRZVSHOHTMCD-ZHACJKMWSA-N 0 0 388.383 3.991 50 30 GHEARN N#CCCn1cc(C(=O)CSc2nnc3n2CCCCC3)c2ccccc21 ZINC000006097357 526468149 /nfs/dbraw/zinc/46/81/49/526468149.db2.gz UUSFWNKSZUKMJR-UHFFFAOYSA-N 0 0 379.489 3.848 50 30 GHEARN C=CCNC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1C1CC1 ZINC000006262009 526578054 /nfs/dbraw/zinc/57/80/54/526578054.db2.gz VRDKLAXPQMEGHI-UHFFFAOYSA-N 0 0 386.565 3.766 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(OC)c2)cc1 ZINC000013104596 526832883 /nfs/dbraw/zinc/83/28/83/526832883.db2.gz KHSJYOVNGYULBC-ISBHARSQSA-N 0 0 381.428 3.844 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000100455399 527086478 /nfs/dbraw/zinc/08/64/78/527086478.db2.gz SOSFTOLFUHRDOD-SXWSKBOKSA-N 0 0 392.636 3.812 50 30 GHEARN O=S(=O)(N/N=C/c1ccccc1OCc1ccccc1F)c1ccccc1 ZINC000005774730 527203182 /nfs/dbraw/zinc/20/31/82/527203182.db2.gz RSYRVFZMPBRBPI-HYARGMPZSA-N 0 0 384.432 3.717 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccncc1 ZINC000000731910 527336504 /nfs/dbraw/zinc/33/65/04/527336504.db2.gz QSAQQFRVWGWDSJ-UHFFFAOYSA-N 0 0 395.488 3.574 50 30 GHEARN C=CCn1c(S[C@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccoc1C ZINC000032915345 527347417 /nfs/dbraw/zinc/34/74/17/527347417.db2.gz WNBBSJUNIZAHHX-CQSZACIVSA-N 0 0 393.476 3.862 50 30 GHEARN OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F ZINC000095676743 527522979 /nfs/dbraw/zinc/52/29/79/527522979.db2.gz PGUFRYZQAPBGDW-UHFFFAOYSA-N 0 0 398.071 3.512 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(N2CCCC2=O)cc1 ZINC000022476577 527545826 /nfs/dbraw/zinc/54/58/26/527545826.db2.gz FUXCSPRBPTWOGN-UHFFFAOYSA-N 0 0 386.373 3.614 50 30 GHEARN Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]CCCNc1ccc([N+](=O)[O-])cc1 ZINC000006545580 527549122 /nfs/dbraw/zinc/54/91/22/527549122.db2.gz ICFDNGCXNAJAKP-KGENOOAVSA-N 0 0 379.420 3.716 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccccc1 ZINC000032972651 527628065 /nfs/dbraw/zinc/62/80/65/527628065.db2.gz CIHKOABYYCITDH-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN O=C(/C=C\c1ccccc1OCc1cccnc1)c1ccc2c(c1)NC(=O)CO2 ZINC000096401762 527659005 /nfs/dbraw/zinc/65/90/05/527659005.db2.gz WPERKSQGLHDOQN-CLFYSBASSA-N 0 0 386.407 3.888 50 30 GHEARN C=CCNc1nnc(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)s1 ZINC000009114753 570210224 /nfs/dbraw/zinc/21/02/24/570210224.db2.gz CVTHNUZCQPMMJC-AWEZNQCLSA-N 0 0 392.550 3.708 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O ZINC000019720115 570210951 /nfs/dbraw/zinc/21/09/51/570210951.db2.gz JTZKILTYPNEPCS-SFHVURJKSA-N 0 0 399.830 3.587 50 30 biogenic,in-vitro GHEARN CCc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@H]2CCCO2)cc1 ZINC000046133305 570212151 /nfs/dbraw/zinc/21/21/51/570212151.db2.gz YKJNNSITWQFLHG-OAQYLSRUSA-N 0 0 394.519 3.692 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O ZINC000012342678 570236716 /nfs/dbraw/zinc/23/67/16/570236716.db2.gz JOXHFPKLTSRTJI-LDADJPATSA-N 0 0 394.408 3.843 50 30 GHEARN O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(C#Cc2cccs2)c1 ZINC000013020594 570240148 /nfs/dbraw/zinc/24/01/48/570240148.db2.gz DVOXOPAATPIGLZ-UHFFFAOYSA-N 0 0 385.448 3.566 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1n[nH]c(COc2ccc(Cl)cc2)n1 ZINC000012846864 570265244 /nfs/dbraw/zinc/26/52/44/570265244.db2.gz OCYKQKDYDNLOGC-UHFFFAOYSA-N 0 0 399.863 3.640 50 30 GHEARN Cc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)c(C)c1 ZINC000113480580 570268421 /nfs/dbraw/zinc/26/84/21/570268421.db2.gz YIASWORGHZNMSU-KRWDZBQOSA-N 0 0 378.457 3.618 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1/C=C/c1ccccc1 ZINC000015961509 570301364 /nfs/dbraw/zinc/30/13/64/570301364.db2.gz ZHZCNDYNBGROEI-RDPWEWGOSA-N 0 0 391.467 3.951 50 30 GHEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000004837564 570311761 /nfs/dbraw/zinc/31/17/61/570311761.db2.gz LBRBZPLTNHPZMG-YESZJQIVSA-N 0 0 379.508 3.636 50 30 GHEARN C=CCOc1ccc(-c2nonc2NC(=O)[C@H](C)Oc2ccccc2F)cc1 ZINC000012322899 570313986 /nfs/dbraw/zinc/31/39/86/570313986.db2.gz QNBPOXOTPKKUTN-ZDUSSCGKSA-N 0 0 383.379 3.847 50 30 GHEARN C[C@@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000006220154 570342999 /nfs/dbraw/zinc/34/29/99/570342999.db2.gz APKMNHVJUNESAE-QGZVFWFLSA-N 0 0 399.450 3.894 50 30 GHEARN N#CCCn1cc(C(=O)Nc2ccc(F)cc2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000003415907 570346325 /nfs/dbraw/zinc/34/63/25/570346325.db2.gz RZRGKFQTGBZULM-UHFFFAOYSA-N 0 0 379.351 3.763 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000003970312 570353890 /nfs/dbraw/zinc/35/38/90/570353890.db2.gz BOMMLDDTLQFWKQ-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN Cc1cc(F)ccc1-n1c(=O)c2sccc2n(Cc2ccccc2C#N)c1=O ZINC000090610245 570386218 /nfs/dbraw/zinc/38/62/18/570386218.db2.gz WOUFNLBBODNBRY-UHFFFAOYSA-N 0 0 391.427 3.581 50 30 GHEARN C=C(C)CN(CC)c1nc(N)c(C#N)c([C@@H](C#N)Cc2ccccc2F)c1C#N ZINC000024631327 570388392 /nfs/dbraw/zinc/38/83/92/570388392.db2.gz GVXWHDRBOZFZCQ-MRXNPFEDSA-N 0 0 388.450 3.799 50 30 GHEARN CSc1ccc(-c2nc(CSCC(=O)N(C)CCC#N)c(C)o2)cc1 ZINC000005057530 570407541 /nfs/dbraw/zinc/40/75/41/570407541.db2.gz SGXVGYADMFMJGT-UHFFFAOYSA-N 0 0 375.519 3.977 50 30 GHEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000004914050 570417513 /nfs/dbraw/zinc/41/75/13/570417513.db2.gz DJGRBQQGWRFCMK-CABCVRRESA-N 0 0 381.453 3.539 50 30 GHEARN O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@@H]1Cc1cccc(Cl)c1Cl ZINC000004935916 570418697 /nfs/dbraw/zinc/41/86/97/570418697.db2.gz AYHUGVLHLFTQQJ-UMXKZIAQSA-N 0 0 394.283 3.863 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1 ZINC000005045155 570425942 /nfs/dbraw/zinc/42/59/42/570425942.db2.gz SZBWMLCHSOKLSC-FQEVSTJZSA-N 0 0 395.455 3.537 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000005062181 570427529 /nfs/dbraw/zinc/42/75/29/570427529.db2.gz YLELBMYXJSIHKE-SFHVURJKSA-N 0 0 380.400 3.973 50 30 GHEARN C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNc1ncc(C#N)cc1Cl ZINC000072289223 570480872 /nfs/dbraw/zinc/48/08/72/570480872.db2.gz PMRLKUVELGWEKT-FZMZJTMJSA-N 0 0 380.876 3.779 50 30 GHEARN CC/C=C(/C)C(=O)N1CSC[C@@H]1C(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000079024136 570510603 /nfs/dbraw/zinc/51/06/03/570510603.db2.gz VMNBOFPRQIBXGW-VUEPONILSA-N 0 0 397.422 3.534 50 30 GHEARN N#Cc1ccccc1COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000005224731 570517227 /nfs/dbraw/zinc/51/72/27/570517227.db2.gz SGUKGXYHMBWVSR-UHFFFAOYSA-N 0 0 381.391 3.614 50 30 GHEARN COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2n1CCC#N ZINC000005267113 570533782 /nfs/dbraw/zinc/53/37/82/570533782.db2.gz OUSOSQCEPHXFKN-UHFFFAOYSA-N 0 0 380.473 3.998 50 30 GHEARN COc1ccc(Cl)cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N ZINC000034224325 570598488 /nfs/dbraw/zinc/59/84/88/570598488.db2.gz XNRADDWTPBZYTJ-UHFFFAOYSA-N 0 0 377.791 3.668 50 30 GHEARN Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)c1 ZINC000005451289 570599359 /nfs/dbraw/zinc/59/93/59/570599359.db2.gz QJALJEXLCZGOBW-UHFFFAOYSA-N 0 0 390.468 3.605 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1 ZINC000006813518 570617063 /nfs/dbraw/zinc/61/70/63/570617063.db2.gz IBQLGDRAJAHHDK-YOEHRIQHSA-N 0 0 387.432 3.645 50 30 GHEARN O[C@@]1(C(F)F)C=C(C(F)F)NN1c1nc(-c2ccco2)cc(C(F)(F)F)n1 ZINC000006829200 570626566 /nfs/dbraw/zinc/62/65/66/570626566.db2.gz VDDBCLBIDDRPLF-CYBMUJFWSA-N 0 0 398.238 3.540 50 30 GHEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)c1 ZINC000012418323 570670789 /nfs/dbraw/zinc/67/07/89/570670789.db2.gz YZZBZXFNGVASTR-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1 ZINC000013018683 570742369 /nfs/dbraw/zinc/74/23/69/570742369.db2.gz USQATOBQESXGHE-UHFFFAOYSA-N 0 0 395.507 3.970 50 30 GHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@]12CCN(C(=O)Cc1cccs1)C2 ZINC000065265950 570768974 /nfs/dbraw/zinc/76/89/74/570768974.db2.gz CGMNLNLZJUBWKQ-QFIPXVFZSA-N 0 0 396.560 3.674 50 30 GHEARN COc1cccc(CN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)c1OC ZINC000032739281 570785374 /nfs/dbraw/zinc/78/53/74/570785374.db2.gz ZFRRUJALIPEYEX-UHFFFAOYSA-N 0 0 379.416 3.540 50 30 GHEARN COc1cc(C=O)cc(I)c1OCc1ccccc1C#N ZINC000001171866 570787079 /nfs/dbraw/zinc/78/70/79/570787079.db2.gz DMJJCLIVKJIYFB-UHFFFAOYSA-N 0 0 393.180 3.563 50 30 GHEARN CCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000032765201 570802577 /nfs/dbraw/zinc/80/25/77/570802577.db2.gz QVJYLHHQZWBOER-INIZCTEOSA-N 0 0 386.864 3.754 50 30 GHEARN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OCC#N ZINC000004498471 570813698 /nfs/dbraw/zinc/81/36/98/570813698.db2.gz JKVBVROVLSLHJG-UHFFFAOYSA-N 0 0 379.412 3.726 50 30 GHEARN Cc1c(/C=N/NC(=S)NCc2ccccc2)c(Cl)nn1-c1ccccc1 ZINC000004670601 570818447 /nfs/dbraw/zinc/81/84/47/570818447.db2.gz MRTGHEXEZWBWKP-LPYMAVHISA-N 0 0 383.908 3.832 50 30 GHEARN Cc1ccccc1N1CCN(C(=O)NCCSCc2ccccc2C#N)CC1 ZINC000032802054 570820704 /nfs/dbraw/zinc/82/07/04/570820704.db2.gz OWHAJEUMJVSOMI-UHFFFAOYSA-N 0 0 394.544 3.632 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1 ZINC000101393459 570821764 /nfs/dbraw/zinc/82/17/64/570821764.db2.gz DDIQPLNPGIBUCH-XGIGFIBQSA-N 0 0 383.473 3.675 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 ZINC000007265443 570822087 /nfs/dbraw/zinc/82/20/87/570822087.db2.gz KJDXZQVSXONHFL-UHFFFAOYSA-N 0 0 381.391 3.607 50 30 GHEARN N#CCSc1ccccc1NC(=O)CNc1ccc2c(c1)OC(F)(F)O2 ZINC000012527784 570832227 /nfs/dbraw/zinc/83/22/27/570832227.db2.gz AVHPXNLYFUETLD-UHFFFAOYSA-N 0 0 377.372 3.674 50 30 GHEARN Cc1nn(CC(=O)c2c3ccccc3n(C)c2-c2ccccc2)c(=O)c(C#N)c1C ZINC000007359751 570833367 /nfs/dbraw/zinc/83/33/67/570833367.db2.gz XDRHOUISGDVKPL-UHFFFAOYSA-N 0 0 396.450 3.773 50 30 GHEARN N#Cc1cnc(Cl)c(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 ZINC000170601473 570858970 /nfs/dbraw/zinc/85/89/70/570858970.db2.gz RUIQLFQYFCTVMQ-UHFFFAOYSA-N 0 0 388.814 3.713 50 30 GHEARN CC/N=C1\S/C(=C/c2cc(Br)cc(OCC)c2O)C(=O)N1CC ZINC000103683778 570887725 /nfs/dbraw/zinc/88/77/25/570887725.db2.gz XYLUMLOMMUWRGT-UXCAYTPMSA-N 0 0 399.310 3.866 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCCCNc1nc(C(F)(F)F)nc2ccccc21 ZINC000012603869 570887707 /nfs/dbraw/zinc/88/77/07/570887707.db2.gz RDYGABJLHNSYEA-UHFFFAOYSA-N 0 0 389.385 3.650 50 30 GHEARN C=CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1ccncc1 ZINC000009996159 570890867 /nfs/dbraw/zinc/89/08/67/570890867.db2.gz PNUFKYDLVDGNNX-UHFFFAOYSA-N 0 0 380.473 3.900 50 30 GHEARN CCOC(=O)c1ccc(C#N)c(S[C@@H](C)C(=O)NCCC2=CCCCC2)n1 ZINC000032899297 570894888 /nfs/dbraw/zinc/89/48/88/570894888.db2.gz NAODPMIPPDHMLI-AWEZNQCLSA-N 0 0 387.505 3.617 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132266 571023980 /nfs/dbraw/zinc/02/39/80/571023980.db2.gz UUOQIYJFHSBJQE-IBGZPJMESA-N 0 0 395.503 3.943 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccncc1 ZINC000006907779 571045731 /nfs/dbraw/zinc/04/57/31/571045731.db2.gz AUPUKQIYSQWPDY-HNNXBMFYSA-N 0 0 391.500 3.596 50 30 GHEARN C#CCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCC#C ZINC000002839215 846994104 /nfs/dbraw/zinc/99/41/04/846994104.db2.gz AHQWQHYKFXVKKT-UHFFFAOYSA-N 0 0 380.010 3.880 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1nc2ccccc2s1 ZINC000003319911 862336513 /nfs/dbraw/zinc/33/65/13/862336513.db2.gz VALNSESUQBYSKO-UHFFFAOYSA-N 0 0 399.859 3.936 50 30 GHEARN O=C1Nc2ccccc2/C1=N\c1cccc(S(=O)(=O)Nc2ccccc2)c1 ZINC000004022972 862719291 /nfs/dbraw/zinc/71/92/91/862719291.db2.gz VHBOXSNWGUWHIH-UHFFFAOYSA-N 0 0 377.425 3.560 50 30 GHEARN C=CCn1c(C)nn(CN(C)Cc2cc(Br)ccc2OC)c1=S ZINC000008109470 855975088 /nfs/dbraw/zinc/97/50/88/855975088.db2.gz AXVUAENETPILPE-UHFFFAOYSA-N 0 0 397.342 3.769 50 30 GHEARN C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1cccnc1 ZINC000008471362 856230311 /nfs/dbraw/zinc/23/03/11/856230311.db2.gz AEYQSZYAXWMOAD-UHFFFAOYSA-N 0 0 379.489 3.671 50 30 GHEARN C=CCOc1cccc(/C=C2/N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1 ZINC000008486999 856235155 /nfs/dbraw/zinc/23/51/55/856235155.db2.gz FLRZCULYHSPQRO-GZTJUZNOSA-N 0 0 395.411 3.622 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)CC/C1=C\c1ccc(Br)cc1 ZINC000002274835 856359155 /nfs/dbraw/zinc/35/91/55/856359155.db2.gz CZQZNRXZQLYKCU-ACCUITESSA-N 0 0 377.259 3.893 50 30 GHEARN C#CC(CC)(CC)NC(=O)CSc1nnc(-c2ccccc2OC)n1CC=C ZINC000008776935 856360137 /nfs/dbraw/zinc/36/01/37/856360137.db2.gz FGBGXMRVCHTRAN-UHFFFAOYSA-N 0 0 398.532 3.540 50 30 GHEARN CCOCCCNC(=NCC(C)C)[C@H](C#N)c1nc(-c2ccncc2)cs1 ZINC000225503790 856559552 /nfs/dbraw/zinc/55/95/52/856559552.db2.gz OVMKXYVZOWONHK-KRWDZBQOSA-N 0 0 385.537 3.883 50 30 GHEARN CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)OCc1cn2ccccc2c1C#N ZINC000040040080 856639035 /nfs/dbraw/zinc/63/90/35/856639035.db2.gz BDCFZMRLWMFPDM-QFIPXVFZSA-N 0 0 385.423 3.818 50 30 GHEARN Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)CC2)cc1 ZINC000146073998 856648763 /nfs/dbraw/zinc/64/87/63/856648763.db2.gz QKORMZDTAQDQQF-WKILWMFISA-N 0 0 383.510 3.784 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3ccccc3)ccc2OCC(C)(C)C1=O ZINC000008959533 856674592 /nfs/dbraw/zinc/67/45/92/856674592.db2.gz YHXXPBPUJPVGMQ-UHFFFAOYSA-N 0 0 380.444 3.642 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3s2)CC1 ZINC000007305455 856891748 /nfs/dbraw/zinc/89/17/48/856891748.db2.gz BJPZDDLLLLGXJE-UHFFFAOYSA-N 0 0 383.498 3.736 50 30 GHEARN N#CC(=NNc1cccc([N+](=O)[O-])c1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000009404396 857188149 /nfs/dbraw/zinc/18/81/49/857188149.db2.gz FDXIYHRAXMPHMK-RCCKNPSSSA-N 0 0 394.372 3.966 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(CCc2ccccc2)/C1=C/c1ccccn1 ZINC000009422853 857195504 /nfs/dbraw/zinc/19/55/04/857195504.db2.gz KAHLCDZOOAOBBA-CAPFRKAQSA-N 0 0 390.464 3.552 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 ZINC000007979349 862958936 /nfs/dbraw/zinc/95/89/36/862958936.db2.gz KVKIRVSJPSEMNL-UHFFFAOYSA-N 0 0 384.892 3.982 50 30 GHEARN C=CCn1c2ccccc2nc1[C@@H](C)NC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000012539158 859388977 /nfs/dbraw/zinc/38/89/77/859388977.db2.gz JQGORIIUPUMSLR-CQSZACIVSA-N 0 0 395.459 3.739 50 30 GHEARN COc1ccc(C(=O)CN2CCC(COCc3ccc(C#N)cc3)CC2)cc1 ZINC000077191701 859510533 /nfs/dbraw/zinc/51/05/33/859510533.db2.gz DBALTHUDFNIJMQ-UHFFFAOYSA-N 0 0 378.472 3.678 50 30 GHEARN CCN(CC)[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1Cl ZINC000012803359 859591247 /nfs/dbraw/zinc/59/12/47/859591247.db2.gz PFSQSTNNRVVDJG-LJQANCHMSA-N 0 0 391.924 3.573 50 30 GHEARN C=CCn1c(SCc2ccc(F)cc2C(=O)OC)nnc1-c1ccccn1 ZINC000124850660 860515571 /nfs/dbraw/zinc/51/55/71/860515571.db2.gz AQPKKFYHYBAGOR-UHFFFAOYSA-N 0 0 384.436 3.744 50 30 GHEARN Cc1ccccc1NC(=O)CCNC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000827801461 865110722 /nfs/dbraw/zinc/11/07/22/865110722.db2.gz GYTRTGVFMMSQEZ-UHFFFAOYSA-N 0 0 376.456 3.647 50 30 GHEARN O=C(/C=C/c1ccccc1)Nc1nnc(N=Cc2cccc([N+](=O)[O-])c2)s1 ZINC000252628281 882444218 /nfs/dbraw/zinc/44/42/18/882444218.db2.gz SMOWWLIPFOABSW-WGFYUYCRSA-N 0 0 379.401 3.849 50 30 GHEARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)CON=C1CCOc2ccccc21 ZINC000263634598 890019708 /nfs/dbraw/zinc/01/97/08/890019708.db2.gz AACVOQMUHYMZQL-UHFFFAOYSA-N 0 0 390.443 3.631 50 30 GHEARN CCC1N=NC(=S)N1N=Cc1c(C)nn(-c2cccc(Cl)c2)c1Cl ZINC000254396474 916639987 /nfs/dbraw/zinc/63/99/87/916639987.db2.gz UOXHBDZNLOAHEW-UHFFFAOYSA-N 0 0 381.292 3.812 50 30 GHEARN COc1ccc(C(C)=O)cc1CON=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000254752552 916976016 /nfs/dbraw/zinc/97/60/16/916976016.db2.gz WUXXJRSTKQCFMN-UHFFFAOYSA-N 0 0 397.431 3.957 50 30 GHEARN COc1cc(C=NN=c2sc3ccccc3n2C)cc(Br)c1O ZINC000254821971 917058142 /nfs/dbraw/zinc/05/81/42/917058142.db2.gz UNKGMNJMCVRIIY-UHFFFAOYSA-N 0 0 392.278 3.651 50 30 GHEARN CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1O[C@@H](C)C(=O)N(C)C ZINC000008777194 922304211 /nfs/dbraw/zinc/30/42/11/922304211.db2.gz ZDZXNCMOXSCRAK-RCLKMUNOSA-N 0 0 392.455 3.709 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C(C)=O ZINC000036120241 1018048742 /nfs/dbraw/zinc/04/87/42/1018048742.db2.gz PEENKUDNTAEKCX-HXUWFJFHSA-N 0 0 398.528 3.596 50 30 GHEARN N#C[C@@]1([C@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000170626081 231028117 /nfs/dbraw/zinc/02/81/17/231028117.db2.gz UXOMHVGNHSCZDJ-YADARESESA-N 0 0 385.467 3.638 50 30 GHEARN C=CCN1CCN(c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064452010 209134901 /nfs/dbraw/zinc/13/49/01/209134901.db2.gz KXXGKJQCQMVIDF-UHFFFAOYSA-N 0 0 396.564 3.976 50 30 GHEARN C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2ncnn21 ZINC000004681076 206227772 /nfs/dbraw/zinc/22/77/72/206227772.db2.gz NAIPOCMLTCVQEY-HXUWFJFHSA-N 0 0 387.443 3.771 50 30 GHEARN C=CCOc1ccc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1OC ZINC000004498609 206228031 /nfs/dbraw/zinc/22/80/31/206228031.db2.gz VJGMKJUILMNSNB-LGMDPLHJSA-N 0 0 386.517 3.993 50 30 GHEARN C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000004660288 206228178 /nfs/dbraw/zinc/22/81/78/206228178.db2.gz MQXZEVDYXUPQGY-ATVHPVEESA-N 0 0 396.468 3.531 50 30 GHEARN C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2 ZINC000005776457 206228958 /nfs/dbraw/zinc/22/89/58/206228958.db2.gz GKTKUUKRMJQLDY-CYBMUJFWSA-N 0 0 390.578 3.921 50 30 GHEARN C=CCn1c(S[C@@H](C(N)=O)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000008719600 206243808 /nfs/dbraw/zinc/24/38/08/206243808.db2.gz RLVWKQMXIQUNDW-MRXNPFEDSA-N 0 0 385.876 3.555 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1ccccc1O ZINC000008391488 206243920 /nfs/dbraw/zinc/24/39/20/206243920.db2.gz DBLCIOMFQQBZOL-UHFFFAOYSA-N 0 0 396.472 3.582 50 30 GHEARN Cc1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000229603129 206260174 /nfs/dbraw/zinc/26/01/74/206260174.db2.gz KROOCHHQSSZVTN-FCEUIQTBSA-N 0 0 376.456 3.685 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O ZINC000000981561 206248736 /nfs/dbraw/zinc/24/87/36/206248736.db2.gz LHGHHPOSWCQTQA-GZTJUZNOSA-N 0 0 381.409 3.711 50 30 GHEARN C=CCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21 ZINC000002432930 206250207 /nfs/dbraw/zinc/25/02/07/206250207.db2.gz GEHJHMNEWKOZNK-UHFFFAOYSA-N 0 0 376.416 3.858 50 30 GHEARN COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CC#N ZINC000000673508 206315361 /nfs/dbraw/zinc/31/53/61/206315361.db2.gz ZRPGNTJPVKBVRX-UHFFFAOYSA-N 0 0 379.235 3.816 50 30 GHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc(C)c(C)c2)S1 ZINC000000849258 206327817 /nfs/dbraw/zinc/32/78/17/206327817.db2.gz IDSQYDJSSDZXIP-ZREAOVPFSA-N 0 0 397.500 3.902 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1ccccc1 ZINC000001032632 206343295 /nfs/dbraw/zinc/34/32/95/206343295.db2.gz YWNJWLOIDQSZBB-LJQANCHMSA-N 0 0 391.471 3.854 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c[nH]nc1-c1cccs1 ZINC000001032515 206343538 /nfs/dbraw/zinc/34/35/38/206343538.db2.gz UONKPWVDWQNDTI-QGZVFWFLSA-N 0 0 397.500 3.915 50 30 GHEARN CC1(C)SC(=S)N(/N=C/c2ccco2)[C@H]1N(O)C(=O)Nc1ccccc1 ZINC000001055005 206347741 /nfs/dbraw/zinc/34/77/41/206347741.db2.gz UVAHYLAZCRESMS-BGARDKSCSA-N 0 0 390.490 3.975 50 30 GHEARN N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000001093932 206352747 /nfs/dbraw/zinc/35/27/47/206352747.db2.gz RAKWDQWMBUADHW-QQNJPBSNSA-N 0 0 390.442 3.757 50 30 GHEARN Cc1ccc(OCC(=O)ONC(=O)c2ccc(Cl)cc2)c(Br)c1 ZINC000001216906 206368529 /nfs/dbraw/zinc/36/85/29/206368529.db2.gz ZFDWXWWNWOSRIG-UHFFFAOYSA-N 0 0 398.640 3.678 50 30 GHEARN Cc1cc(C)nc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)C(C)(C)C)n1 ZINC000002210559 206402008 /nfs/dbraw/zinc/40/20/08/206402008.db2.gz OOXFPKSUOVNIET-UHFFFAOYSA-N 0 0 392.507 3.557 50 30 GHEARN Cc1c(Br)cnn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002802727 206437221 /nfs/dbraw/zinc/43/72/21/206437221.db2.gz LBZKQBDVXUZENW-JTQLQIEISA-N 0 0 393.310 3.966 50 30 GHEARN C[C@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)Nc1cccc(C#N)c1 ZINC000006220150 206645662 /nfs/dbraw/zinc/64/56/62/206645662.db2.gz APKMNHVJUNESAE-KRWDZBQOSA-N 0 0 399.450 3.894 50 30 GHEARN C[C@H](SC1=Nc2ccccc2[C@@H]2CC=NN12)C(=O)NC1(C#N)CCCCC1 ZINC000008429168 206751543 /nfs/dbraw/zinc/75/15/43/206751543.db2.gz VUHNZKJDWYLLMS-YOEHRIQHSA-N 0 0 381.505 3.885 50 30 GHEARN C[C@@H](SC1=Nc2ccccc2[C@H]2CC=NN12)C(=O)NC1(C#N)CCCCC1 ZINC000008429167 206752001 /nfs/dbraw/zinc/75/20/01/206752001.db2.gz VUHNZKJDWYLLMS-RHSMWYFYSA-N 0 0 381.505 3.885 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009013229 206773354 /nfs/dbraw/zinc/77/33/54/206773354.db2.gz VAGMODVMQRSINV-BTYIYWSLSA-N 0 0 390.418 3.842 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(C3CC3)o2)c1C#N ZINC000009647638 206794806 /nfs/dbraw/zinc/79/48/06/206794806.db2.gz MSYLCVHAHBNRPW-UHFFFAOYSA-N 0 0 397.460 3.609 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CCSc2ncccn2)c1C#N ZINC000014122852 207010271 /nfs/dbraw/zinc/01/02/71/207010271.db2.gz QNCWVUXPXIADCV-UHFFFAOYSA-N 0 0 381.461 3.529 50 30 GHEARN N#Cc1ccc(CN2CCN(c3nc(C(F)(F)F)nc4ccccc43)CC2)cc1 ZINC000014138887 207012865 /nfs/dbraw/zinc/01/28/65/207012865.db2.gz SAQYMNSZCCZAQB-UHFFFAOYSA-N 0 0 397.404 3.842 50 30 GHEARN CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)Oc3ccc(C#N)cc3)cc2)cc1 ZINC000016726144 207077543 /nfs/dbraw/zinc/07/75/43/207077543.db2.gz SOLPAESSBFZVRJ-UHFFFAOYSA-N 0 0 392.436 3.951 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccncc1 ZINC000018195875 207094972 /nfs/dbraw/zinc/09/49/72/207094972.db2.gz SPCIWHKEBDVFPW-GOSISDBHSA-N 0 0 386.455 3.761 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018197364 207095135 /nfs/dbraw/zinc/09/51/35/207095135.db2.gz KKCYZGXWRJZQED-SGTLLEGYSA-N 0 0 393.428 3.664 50 30 GHEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1OC ZINC000018196797 207095660 /nfs/dbraw/zinc/09/56/60/207095660.db2.gz UUSZZOOQERWZQL-NRFANRHFSA-N 0 0 379.412 3.997 50 30 GHEARN CC(C)Oc1cccc([C@@H]2NN[C@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171139 207105836 /nfs/dbraw/zinc/10/58/36/207105836.db2.gz YRGSNLVBEKDFTA-JVFQJLJGSA-N 0 0 381.505 3.611 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)c1 ZINC000020029517 207175161 /nfs/dbraw/zinc/17/51/61/207175161.db2.gz ODQXXUNDCNEUNK-GFCCVEGCSA-N 0 0 394.456 3.550 50 30 GHEARN COc1ccc(CCC(=O)Oc2ccc(C#N)cc2OC)cc1Br ZINC000024833492 207296309 /nfs/dbraw/zinc/29/63/09/207296309.db2.gz RGXSNPIHYKEIEG-UHFFFAOYSA-N 0 0 390.233 3.876 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)Oc1ccc(NC(=O)c2ccccc2)cc1 ZINC000025649293 207306401 /nfs/dbraw/zinc/30/64/01/207306401.db2.gz QXAQISXJTUWOTR-UHFFFAOYSA-N 0 0 378.409 3.578 50 30 GHEARN Cc1nc2ccc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)cc2s1 ZINC000025283271 207302701 /nfs/dbraw/zinc/30/27/01/207302701.db2.gz DAIGQJBPJLAZOE-UHFFFAOYSA-N 0 0 377.473 3.727 50 30 GHEARN N#Cc1ccccc1Oc1nc(CN2CCOCC2)nc2sc3c(c21)CCC3 ZINC000025286998 207303210 /nfs/dbraw/zinc/30/32/10/207303210.db2.gz BVMDJIPPBHHFLA-UHFFFAOYSA-N 0 0 392.484 3.676 50 30 GHEARN CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 ZINC000029747239 207366572 /nfs/dbraw/zinc/36/65/72/207366572.db2.gz UYNCFCUHRNOSCN-FYYLOGMGSA-N 0 0 390.568 3.678 50 30 in-vitro GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1 ZINC000055741758 207744437 /nfs/dbraw/zinc/74/44/37/207744437.db2.gz FLAHBYGFAFTYPN-QGZVFWFLSA-N 0 0 391.471 3.980 50 30 GHEARN Cc1cc(C(=O)NCCNc2cccc(F)c2C#N)c(C)n1CC(F)(F)F ZINC000058402092 207776809 /nfs/dbraw/zinc/77/68/09/207776809.db2.gz SPWIDHWXLSOPLZ-UHFFFAOYSA-N 0 0 382.361 3.520 50 30 GHEARN CCOc1ccc(NC(=O)N2CCC[C@@H](OCc3cccnc3)C2)cc1C#N ZINC000096133030 208268100 /nfs/dbraw/zinc/26/81/00/208268100.db2.gz IMKMKHPLLDKNAP-LJQANCHMSA-N 0 0 380.448 3.565 50 30 GHEARN C=CCN1CC(=O)N2[C@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@H]2C1=O ZINC000002095436 208501502 /nfs/dbraw/zinc/50/15/02/208501502.db2.gz UIBZHDCBERELPA-YADHBBJMSA-N 0 0 399.494 3.623 50 30 biogenic GHEARN Cc1nc(C2CC2)nc(SCC(=O)Nc2ccc(N3CCCC3)cc2)c1C#N ZINC000012522965 208770673 /nfs/dbraw/zinc/77/06/73/208770673.db2.gz LTTPYGHRMCEDEI-UHFFFAOYSA-N 0 0 393.516 3.865 50 30 GHEARN C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000002757783 208817768 /nfs/dbraw/zinc/81/77/68/208817768.db2.gz WEWXWMISRGCGEN-OAHLLOKOSA-N 0 0 379.254 3.539 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)S(C)(=O)=O ZINC000004816397 209018500 /nfs/dbraw/zinc/01/85/00/209018500.db2.gz YVJBIEPPFDKSLT-UHFFFAOYSA-N 0 0 382.844 3.683 50 30 GHEARN N#Cc1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1Cl ZINC000058120392 136154310 /nfs/dbraw/zinc/15/43/10/136154310.db2.gz SCZMDEQYFDJHMD-UHFFFAOYSA-N 0 0 389.286 3.626 50 30 GHEARN N#Cc1cccnc1N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1 ZINC000067673184 136164759 /nfs/dbraw/zinc/16/47/59/136164759.db2.gz FOEUCVWCEDVGAZ-UHFFFAOYSA-N 0 0 375.394 3.794 50 30 GHEARN N#Cc1cccc(N2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N(C2CC2)C3)n1 ZINC000091416404 136176180 /nfs/dbraw/zinc/17/61/80/136176180.db2.gz XYKVTJBFWZDKBK-NRFANRHFSA-N 0 0 386.499 3.718 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2cccs2)c1 ZINC000017081719 518463653 /nfs/dbraw/zinc/46/36/53/518463653.db2.gz ZYPWWFHUSPFCHM-KGENOOAVSA-N 0 0 399.497 3.703 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccccc3N21 ZINC000033768835 518595421 /nfs/dbraw/zinc/59/54/21/518595421.db2.gz RGXNFWVSZRVNRW-VWEIPLKFSA-N 0 0 399.494 3.665 50 30 GHEARN C=C(C)COc1ccccc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O ZINC000055090974 518620355 /nfs/dbraw/zinc/62/03/55/518620355.db2.gz WGMYWEVZGILIKT-UHFFFAOYSA-N 0 0 391.471 3.681 50 30 GHEARN C=CCN(CC=C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C ZINC000014974781 518769200 /nfs/dbraw/zinc/76/92/00/518769200.db2.gz XCKSSAIAIQPEFW-UHFFFAOYSA-N 0 0 385.471 3.551 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cc(OC)cc(OC)c1 ZINC000004943537 518795920 /nfs/dbraw/zinc/79/59/20/518795920.db2.gz QHDIDZRXGQUIDV-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)C(F)(F)F)sc3C)cc21 ZINC000019820253 518836046 /nfs/dbraw/zinc/83/60/46/518836046.db2.gz QJBYZAXHVLEEJX-UHFFFAOYSA-N 0 0 397.378 3.531 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1 ZINC000034710132 518918700 /nfs/dbraw/zinc/91/87/00/518918700.db2.gz REBRSEGPZFEUNU-WBVHZDCISA-N 0 0 380.410 3.697 50 30 GHEARN C=CCNC(=O)[C@H](C)Sc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000007179194 518926204 /nfs/dbraw/zinc/92/62/04/518926204.db2.gz GWQXYVRONPTOBN-JTQLQIEISA-N 0 0 389.477 3.574 50 30 GHEARN C=CCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1 ZINC000037276775 518938586 /nfs/dbraw/zinc/93/85/86/518938586.db2.gz JHVSXNIQEXMQAO-UHFFFAOYSA-N 0 0 397.906 3.655 50 30 GHEARN C=CCNC(=S)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2Cl)cc1 ZINC000002702124 518948883 /nfs/dbraw/zinc/94/88/83/518948883.db2.gz DLWUHDRWCAALEP-IVSAPZPHSA-N 0 0 399.903 3.943 50 30 GHEARN C=CCOc1ccc(/C=C/c2ncc([N+](=O)[O-])cc2C(=O)OCC)cc1OC ZINC000032743603 519013080 /nfs/dbraw/zinc/01/30/80/519013080.db2.gz AHHYFXKKXHCGJT-SOFGYWHQSA-N 0 0 384.388 3.910 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N2 ZINC000009569616 519080645 /nfs/dbraw/zinc/08/06/45/519080645.db2.gz UUHVCLJQTUFDBB-MRXNPFEDSA-N 0 0 397.500 3.751 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c1C ZINC000003040482 519123104 /nfs/dbraw/zinc/12/31/04/519123104.db2.gz YRMKNNCZZGVGAI-UHFFFAOYSA-N 0 0 387.896 3.854 50 30 GHEARN C=CCc1ccc(OCCn2c(CCCNC=O)nc3ccccc32)c(OC)c1 ZINC000004810194 519138721 /nfs/dbraw/zinc/13/87/21/519138721.db2.gz HUQWBJKAASNJOK-UHFFFAOYSA-N 0 0 393.487 3.531 50 30 GHEARN C=CCn1c(CN(C)Cc2ccc(O)c(OC)c2)nnc1SCC(=C)Cl ZINC000015000282 519179279 /nfs/dbraw/zinc/17/92/79/519179279.db2.gz TUNRJVQFTJOXHR-UHFFFAOYSA-N 0 0 394.928 3.655 50 30 GHEARN C=CCn1c(CN(C)Cc2cc3ccccc3[nH]2)nnc1SC[C@@H]1CCCO1 ZINC000014975247 519179820 /nfs/dbraw/zinc/17/98/20/519179820.db2.gz QVIRMCVCAQSIQI-SFHVURJKSA-N 0 0 397.548 3.849 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1cccnc1 ZINC000002207273 519226230 /nfs/dbraw/zinc/22/62/30/519226230.db2.gz BBHZYJFERDXNIP-UHFFFAOYSA-N 0 0 379.489 3.819 50 30 GHEARN CC(C)=NOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575457 519445646 /nfs/dbraw/zinc/44/56/46/519445646.db2.gz OMAHMPOOMZOKFV-RXMQYKEDSA-N 0 0 385.129 3.961 50 30 GHEARN CCCCCCCNC(=O)/C(=C\c1ccc(OC)c(OC)c1)n1ccccc1=O ZINC000059211783 520050992 /nfs/dbraw/zinc/05/09/92/520050992.db2.gz VLEJLTDIIAPHMG-KNTRCKAVSA-N 0 0 398.503 3.950 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000098050611 520059500 /nfs/dbraw/zinc/05/95/00/520059500.db2.gz RUMATRQPSODKKH-LJQANCHMSA-N 0 0 390.480 3.845 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000100506309 520494162 /nfs/dbraw/zinc/49/41/62/520494162.db2.gz PHPVVCJGVMNYFO-HXUWFJFHSA-N 0 0 399.487 3.958 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2cccc(O)c2O)C1=O ZINC000036258108 520534254 /nfs/dbraw/zinc/53/42/54/520534254.db2.gz DLNCWGMOJSYAAQ-LFIBNONCSA-N 0 0 397.452 3.950 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccccn2)C1=O ZINC000036258351 520536635 /nfs/dbraw/zinc/53/66/35/520536635.db2.gz DOGLJGLXXNTYQT-FOWTUZBSSA-N 0 0 382.441 3.634 50 30 GHEARN CCOc1cc(/C=N/c2sc3c(c2C#N)CCCCC3)ccc1OCC(N)=O ZINC000102229286 520644140 /nfs/dbraw/zinc/64/41/40/520644140.db2.gz ACAXVTXDFVQTDY-WYMPLXKRSA-N 0 0 397.500 3.902 50 30 GHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O ZINC000005898119 520804667 /nfs/dbraw/zinc/80/46/67/520804667.db2.gz WQSBNMWAUUTUDN-YZFGBBDKSA-N 0 0 380.396 3.810 50 30 biogenic GHEARN CCN(CC)S(=O)(=O)c1ccc(S[C@H](C#N)Cc2ccc(C)cc2)nc1 ZINC000054169692 520809869 /nfs/dbraw/zinc/80/98/69/520809869.db2.gz FFODWEXLJOMHLL-KRWDZBQOSA-N 0 0 389.546 3.648 50 30 GHEARN CCOc1ccc(C=NN2C(=S)N=NC2c2ccc(OC)cc2)cc1OC ZINC000239038828 520931282 /nfs/dbraw/zinc/93/12/82/520931282.db2.gz DZQDYRQZKWTMIO-UHFFFAOYSA-N 0 0 384.461 3.532 50 30 GHEARN CCOC(=O)c1cc(/N=C/c2cc(Cl)ccc2O)ccc1N1CCOCC1 ZINC000102423467 521426670 /nfs/dbraw/zinc/42/66/70/521426670.db2.gz CQMFOQNLKOSCLM-LPYMAVHISA-N 0 0 388.851 3.810 50 30 GHEARN COc1cc(/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1O ZINC000096766843 521982205 /nfs/dbraw/zinc/98/22/05/521982205.db2.gz GBJFFSKKOAJBQI-WAYWQWQTSA-N 0 0 378.808 3.976 50 30 GHEARN CN(C)c1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1 ZINC000034769569 522220126 /nfs/dbraw/zinc/22/01/26/522220126.db2.gz GZXGKFUFNUGQQR-UHFFFAOYSA-N 0 0 394.475 3.732 50 30 GHEARN CN(C)c1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccc(F)cc2)c1 ZINC000035480990 522255481 /nfs/dbraw/zinc/25/54/81/522255481.db2.gz RZMAEARNXMKYDO-UHFFFAOYSA-N 0 0 391.450 3.685 50 30 GHEARN COc1cc(COC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1OC(F)F ZINC000007313784 522498510 /nfs/dbraw/zinc/49/85/10/522498510.db2.gz SHKWMYDJBUVTGP-UHFFFAOYSA-N 0 0 390.342 3.506 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000027550358 522897278 /nfs/dbraw/zinc/89/72/78/522897278.db2.gz VTSHGLXZTNLIFS-WJDWOHSUSA-N 0 0 383.425 3.554 50 30 GHEARN COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1 ZINC000000811660 523122069 /nfs/dbraw/zinc/12/20/69/523122069.db2.gz PONKUMVXUVJVID-UHFFFAOYSA-N 0 0 376.460 3.764 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 ZINC000102879219 523272407 /nfs/dbraw/zinc/27/24/07/523272407.db2.gz GRPHRKOPLNNGHB-LFVOPCPISA-N 0 0 383.419 3.592 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1cccc(F)c1 ZINC000100263413 523699508 /nfs/dbraw/zinc/69/95/08/523699508.db2.gz RFWSWBZJKUEAMF-CYNURGJPSA-N 0 0 375.400 3.555 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102860963 523791161 /nfs/dbraw/zinc/79/11/61/523791161.db2.gz DIXXKJCPRYCHKN-GHNGSUTGSA-N 0 0 385.485 3.940 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000017162538 523791392 /nfs/dbraw/zinc/79/13/92/523791392.db2.gz JGPHJLQMLZVJRF-GOSISDBHSA-N 0 0 385.847 3.873 50 30 GHEARN CN(C(=O)c1ccccc1)/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000100847970 523947458 /nfs/dbraw/zinc/94/74/58/523947458.db2.gz RXOJWBHLCUSLIG-LSDHQDQOSA-N 0 0 378.453 3.594 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1n[nH]c2ccccc21 ZINC000032859688 524034388 /nfs/dbraw/zinc/03/43/88/524034388.db2.gz AABHOLJWUUZYCF-UNOMPAQXSA-N 0 0 375.428 3.600 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1cnc2ccc(Cl)cc2c1=O ZINC000032736594 524034480 /nfs/dbraw/zinc/03/44/80/524034480.db2.gz NKFSBJWKBXQITB-JAIQZWGSSA-N 0 0 393.874 3.931 50 30 GHEARN COc1cccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1 ZINC000054668286 524118959 /nfs/dbraw/zinc/11/89/59/524118959.db2.gz UXHWDCYCADYWHK-FQEVSTJZSA-N 0 0 381.451 3.918 50 30 GHEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2ccco2)C3=O)cc1 ZINC000068736424 525091080 /nfs/dbraw/zinc/09/10/80/525091080.db2.gz BTEPKEVTDXIHCC-YBFXNURJSA-N 0 0 398.392 3.672 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000005595947 526268392 /nfs/dbraw/zinc/26/83/92/526268392.db2.gz NZPFOQTZNTXTRP-DNVCBOLYSA-N 0 0 399.393 3.722 50 30 GHEARN O=C1/C(=N\c2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCOCC1 ZINC000101329140 526949657 /nfs/dbraw/zinc/94/96/57/526949657.db2.gz KSFZLICWVRMMCH-PYCFMQQDSA-N 0 0 390.270 3.751 50 30 GHEARN O=C1CCCC2=C1[C@H](c1cccnc1)N=C(Nc1nc3ccccc3s1)N2 ZINC000019890763 526969130 /nfs/dbraw/zinc/96/91/30/526969130.db2.gz FWCFVSABIOTGAM-SFHVURJKSA-N 0 0 375.457 3.811 50 30 GHEARN C=CCn1c(SCC(=O)NCCC#N)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000005209241 527336154 /nfs/dbraw/zinc/33/61/54/527336154.db2.gz VUWLSNMSEDVYDP-UHFFFAOYSA-N 0 0 383.521 3.551 50 30 GHEARN O=c1oc2ccccc2cc1-c1cnc(N=NCc2cccc([N+](=O)[O-])c2)s1 ZINC000004673543 527499116 /nfs/dbraw/zinc/49/91/16/527499116.db2.gz DRPQITGHMDGDSB-UFFVCSGVSA-N 0 0 392.396 3.693 50 30 GHEARN O=C(/C=C\c1cnn(-c2ccccc2)c1)c1ccc(N2CCOCC2)c(F)c1 ZINC000096891454 527660575 /nfs/dbraw/zinc/66/05/75/527660575.db2.gz XPTLTHKEZORJAT-TWGQIWQCSA-N 0 0 377.419 3.744 50 30 GHEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 ZINC000046129111 570211088 /nfs/dbraw/zinc/21/10/88/570211088.db2.gz XGMLJNWSXFSWDF-QGZVFWFLSA-N 0 0 385.439 3.601 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2)cc1 ZINC000046130413 570211395 /nfs/dbraw/zinc/21/13/95/570211395.db2.gz MHFNCHZVWDBUIT-FQEVSTJZSA-N 0 0 381.476 3.771 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000048365061 570245494 /nfs/dbraw/zinc/24/54/94/570245494.db2.gz UIFKMSYVGVKYHT-FQEVSTJZSA-N 0 0 389.415 3.748 50 30 GHEARN N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccccc2Cl)C1=O ZINC000113480367 570268488 /nfs/dbraw/zinc/26/84/88/570268488.db2.gz SPCSOILWWBNALP-OAHLLOKOSA-N 0 0 384.848 3.654 50 30 GHEARN COc1cc(C=Nn2c(Cc3c[nH]c4ccccc34)n[n-]c2=S)ccc1O ZINC000043761230 570271480 /nfs/dbraw/zinc/27/14/80/570271480.db2.gz SKJCSZKDZQPZEN-UFFVCSGVSA-N 0 0 379.445 3.609 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CCCC2 ZINC000002677511 570273455 /nfs/dbraw/zinc/27/34/55/570273455.db2.gz BZKBIYZHMQUPMH-UHFFFAOYSA-N 0 0 388.464 3.699 50 30 GHEARN CC(=O)O[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118915841 570367105 /nfs/dbraw/zinc/36/71/05/570367105.db2.gz UCLVTARKINLGLA-WIDHOSKQSA-N 0 0 388.504 3.992 50 30 GHEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)OCCOC ZINC000004950114 570379784 /nfs/dbraw/zinc/37/97/84/570379784.db2.gz RXLSGULDKCXUHM-QGZVFWFLSA-N 0 0 398.507 3.833 50 30 GHEARN CC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004952267 570380823 /nfs/dbraw/zinc/38/08/23/570380823.db2.gz HEQLQHNMWPJCQT-OJIBODITSA-N 0 0 397.500 3.948 50 30 GHEARN O=C(Cc1noc2ccccc12)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610453 570385915 /nfs/dbraw/zinc/38/59/15/570385915.db2.gz WQIHKETXORTEHU-UHFFFAOYSA-N 0 0 388.345 3.588 50 30 GHEARN Cc1sc2c(c1C)C(=O)C(=CNc1ccccc1Cl)S(=O)(=O)N2C ZINC000004697022 570394210 /nfs/dbraw/zinc/39/42/10/570394210.db2.gz LYWQFJJJEAJCLU-MDWZMJQESA-N 0 0 382.894 3.934 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cc(-c2ccccc2)no1 ZINC000004710142 570396670 /nfs/dbraw/zinc/39/66/70/570396670.db2.gz WQNDHXINOVHPEU-XDHOZWIPSA-N 0 0 375.837 3.698 50 30 GHEARN O=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915606 570418044 /nfs/dbraw/zinc/41/80/44/570418044.db2.gz SXPOTTPDMWJTHD-GOEBONIOSA-N 0 0 379.387 3.559 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000004987509 570421911 /nfs/dbraw/zinc/42/19/11/570421911.db2.gz UVIJFKXVUDECGM-YJBOKZPZSA-N 0 0 377.440 3.708 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923716 570462084 /nfs/dbraw/zinc/46/20/84/570462084.db2.gz FMXOUYJQQQQIAA-OAHLLOKOSA-N 0 0 396.516 3.868 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)C1=C(CCCC1=O)N2 ZINC000006355781 570477799 /nfs/dbraw/zinc/47/77/99/570477799.db2.gz WAGBFJNWXCRKFH-MRXNPFEDSA-N 0 0 397.500 3.845 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 ZINC000005183749 570497324 /nfs/dbraw/zinc/49/73/24/570497324.db2.gz ORUBIOYKLBIVBS-NRFANRHFSA-N 0 0 382.533 3.898 50 30 GHEARN CC(C)[C@@H](CC#N)OC(=O)CCc1nc(-c2cc(Br)cs2)no1 ZINC000072310783 570536913 /nfs/dbraw/zinc/53/69/13/570536913.db2.gz XRSJZBCFVCKKIJ-LLVKDONJSA-N 0 0 398.282 3.975 50 30 GHEARN Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#N)c(Cl)c2)c(C)c1 ZINC000005414161 570588540 /nfs/dbraw/zinc/58/85/40/570588540.db2.gz VTRPKLRLZVMYBQ-UHFFFAOYSA-N 0 0 398.879 3.535 50 30 GHEARN COc1cc(C(=O)/C=C\c2c(Br)cnn2C)ccc1OC(F)F ZINC000006790313 570595950 /nfs/dbraw/zinc/59/59/50/570595950.db2.gz XTXLCTNKTSIHFE-PLNGDYQASA-N 0 0 387.180 3.689 50 30 GHEARN CC(=O)C1=NN(c2cccc(Cl)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809969 570614169 /nfs/dbraw/zinc/61/41/69/570614169.db2.gz FWJNEHSXKFSPDE-INIZCTEOSA-N 0 0 381.910 3.906 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(F)c1)CN(C[C@@H]1CCCO1)CO3 ZINC000013683903 570668680 /nfs/dbraw/zinc/66/86/80/570668680.db2.gz IJVXZVVTRCJHLT-OBLBUWMUSA-N 0 0 381.403 3.773 50 30 GHEARN Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000012418297 570670793 /nfs/dbraw/zinc/67/07/93/570670793.db2.gz YEBSDCBSYGIPBJ-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)CSCc1ccccc1)CCC2 ZINC000005786787 570689897 /nfs/dbraw/zinc/68/98/97/570689897.db2.gz RVGZFBQQZAQIHE-UHFFFAOYSA-N 0 0 386.498 3.524 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)Nc1cccc(NC(C)=O)c1 ZINC000004492754 570810000 /nfs/dbraw/zinc/81/00/00/570810000.db2.gz RYTWCIGZBRCGHZ-UHFFFAOYSA-N 0 0 380.473 3.912 50 30 GHEARN CC1(C)Cc2c(sc3nc(SCC#N)n(-c4ccccc4)c(=O)c32)CO1 ZINC000005977513 570810606 /nfs/dbraw/zinc/81/06/06/570810606.db2.gz MHIKZSJZGMJXTL-UHFFFAOYSA-N 0 0 383.498 3.914 50 30 GHEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC(C)C)ccc1O ZINC000019137946 570852114 /nfs/dbraw/zinc/85/21/14/570852114.db2.gz UTECWNFDJBXYDZ-HXUWFJFHSA-N 0 0 395.455 3.944 50 30 GHEARN N#CCN1CCC(OC(=O)[C@@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000170594805 570852724 /nfs/dbraw/zinc/85/27/24/570852724.db2.gz HGHBEIQSGQZLEH-SJLPKXTDSA-N 0 0 397.302 3.992 50 30 GHEARN CCOC(=O)C(=CNc1ccc(OCC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000102921716 570870362 /nfs/dbraw/zinc/87/03/62/570870362.db2.gz AODGXJUXHJXJOW-AQTBWJFISA-N 0 0 384.388 3.735 50 30 GHEARN C[C@@H](C(=O)Nc1ccccc1Cl)N1CCCN(c2ccccc2C#N)CC1 ZINC000052801190 570907971 /nfs/dbraw/zinc/90/79/71/570907971.db2.gz CKHVIGULLHPXKL-INIZCTEOSA-N 0 0 382.895 3.751 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742204 570956397 /nfs/dbraw/zinc/95/63/97/570956397.db2.gz FKCXGFICNWZYQF-FTRWYGJKSA-N 0 0 395.480 3.542 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000033294768 570961736 /nfs/dbraw/zinc/96/17/36/570961736.db2.gz SMMAXODMHYXODS-QQHRXTFHSA-N 0 0 384.482 3.534 50 30 GHEARN CCOC(=O)CSc1nc(C)cc2c1C(=O)O/C2=C\c1c(C)[nH]c(C#N)c1C ZINC000004751819 570963824 /nfs/dbraw/zinc/96/38/24/570963824.db2.gz KAKQKBDYOFYCJP-APSNUPSMSA-N 0 0 397.456 3.530 50 30 GHEARN C=CCNC(=S)NN=Cc1ccc(OCc2ccccc2F)c(OCC)c1 ZINC000252477464 570965466 /nfs/dbraw/zinc/96/54/66/570965466.db2.gz OJIXHHGUOYJLCB-UHFFFAOYSA-N 0 0 387.480 3.787 50 30 GHEARN CN(Cc1cc(Br)cs1)[C@@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000083862035 570973756 /nfs/dbraw/zinc/97/37/56/570973756.db2.gz WUQIKIATYXNALM-MRXNPFEDSA-N 0 0 390.306 3.620 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(F)c1)NC[C@@H]1CCCO1 ZINC000046132235 571023963 /nfs/dbraw/zinc/02/39/63/571023963.db2.gz LIVUQIKYYDJQBD-KRWDZBQOSA-N 0 0 385.439 3.520 50 30 GHEARN Cc1nn(C)c(C)c1C(=O)NC1(C(=O)Nc2ccc3[nH]cnc3c2)CCCC1 ZINC000330177506 841744129 /nfs/dbraw/zinc/74/41/29/841744129.db2.gz KUGYPIRXPUAEKO-UHFFFAOYSA-N 0 0 380.452 3.819 50 30 GHEARN CCN1C=C(c2csc(=NN=Cc3ccco3)[nH]2)[C@@H](c2ccccc2)NC1=O ZINC000012321066 843556694 /nfs/dbraw/zinc/55/66/94/843556694.db2.gz WOCNAFZDXPKNFE-PGNNWUFWSA-N 0 0 393.472 3.731 50 30 GHEARN N#CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1 ZINC000002772630 861605757 /nfs/dbraw/zinc/60/57/57/861605757.db2.gz MMKCFTKEGDUJPB-YBFXNURJSA-N 0 0 389.278 3.672 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)Cc1ccc(F)cc1 ZINC000227154961 862020114 /nfs/dbraw/zinc/02/01/14/862020114.db2.gz PRFKNAITJMIWKN-UHFFFAOYSA-N 0 0 376.796 3.980 50 30 GHEARN COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1ccc(F)c(F)c1 ZINC000254448381 852230067 /nfs/dbraw/zinc/23/00/67/852230067.db2.gz JABAIQSCRYCRQO-UHFFFAOYSA-N 0 0 394.443 3.899 50 30 GHEARN CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 ZINC000003321650 862339681 /nfs/dbraw/zinc/33/96/81/862339681.db2.gz FYKAULLHDDVBGZ-OAHLLOKOSA-N 0 0 393.443 3.848 50 30 GHEARN COc1cccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 ZINC000253471199 855360452 /nfs/dbraw/zinc/36/04/52/855360452.db2.gz NRUMQCOWAWWCCF-MSOLQXFVSA-N 0 0 393.233 3.798 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)n1 ZINC000008707447 856323760 /nfs/dbraw/zinc/32/37/60/856323760.db2.gz WNPUDJCJCRCYMJ-UHFFFAOYSA-N 0 0 391.500 3.507 50 30 GHEARN Cn1ccnc1[C@@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 ZINC000225524961 856625069 /nfs/dbraw/zinc/62/50/69/856625069.db2.gz QGKWZWLZOYUSQI-JBVUFVISSA-N 0 0 387.487 3.708 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCCOc1cccc([N+](=O)[O-])c1 ZINC000040127220 856671264 /nfs/dbraw/zinc/67/12/64/856671264.db2.gz MPLMKRJONYYYDJ-UHFFFAOYSA-N 0 0 383.429 3.662 50 30 GHEARN C=CCN1c2ccc(NC(=O)c3ccccc3OC)cc2OCC(C)(C)C1=O ZINC000008958767 856674407 /nfs/dbraw/zinc/67/44/07/856674407.db2.gz XITMJQWEHFBUAZ-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN C=CCN1c2ccc(NC(=O)COc3ccccc3F)cc2OCC(C)(C)C1=O ZINC000008958811 856674481 /nfs/dbraw/zinc/67/44/81/856674481.db2.gz WHILHDGEPNVFEA-UHFFFAOYSA-N 0 0 398.434 3.781 50 30 GHEARN C=CCN1c2ccc(NC(=O)COc3ccc(F)cc3)cc2OCC(C)(C)C1=O ZINC000008958814 856674565 /nfs/dbraw/zinc/67/45/65/856674565.db2.gz RROZXWAFMUMHOW-UHFFFAOYSA-N 0 0 398.434 3.781 50 30 GHEARN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1 ZINC000006870858 856745598 /nfs/dbraw/zinc/74/55/98/856745598.db2.gz KWNXSLZVKHIZMK-UHFFFAOYSA-N 0 0 396.498 3.952 50 30 GHEARN Cc1cc(SCn2nnc3ccccc3c2=O)n2c3ccccc3nc2c1C#N ZINC000004270117 862918037 /nfs/dbraw/zinc/91/80/37/862918037.db2.gz ZFDDCYZQQQKIOH-UHFFFAOYSA-N 0 0 398.451 3.522 50 30 GHEARN Cc1ccccc1OCc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009328115 857640184 /nfs/dbraw/zinc/64/01/84/857640184.db2.gz MZEYCGBRRPFREM-UHFFFAOYSA-N 0 0 378.457 3.549 50 30 GHEARN COc1ccc(C#N)cc1NC=C1c2ccccc2C(=O)N(c2ccccn2)C1=O ZINC000170602530 859962563 /nfs/dbraw/zinc/96/25/63/859962563.db2.gz QFEJSMAHTMURKP-NBVRZTHBSA-N 0 0 396.406 3.602 50 30 GHEARN C[C@H](NC(=O)c1cnc(Sc2nccn2C)c(Cl)c1)c1ccc(C#N)cc1 ZINC000225531030 861171963 /nfs/dbraw/zinc/17/19/63/861171963.db2.gz CESSFYRSWOLMOE-LBPRGKRZSA-N 0 0 397.891 3.982 50 30 GHEARN CC(=O)NC(=O)c1cc2c(ccc3ccccc32)oc1=Nc1ccc(C#N)cc1 ZINC000252672166 864818970 /nfs/dbraw/zinc/81/89/70/864818970.db2.gz PKJHGXRZNDMYEC-UHFFFAOYSA-N 0 0 381.391 3.966 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@H]2c2nc(CCOCC3CCCC3)no2)cc1 ZINC000581797353 869991948 /nfs/dbraw/zinc/99/19/48/869991948.db2.gz QRXUKPXWKYDXFQ-IBGZPJMESA-N 0 0 394.475 3.668 50 30 GHEARN CCOC(=O)Cn1nc(C)c(/C=C/C(=O)c2cccc(C(F)(F)F)c2)c1C ZINC000095452290 885690821 /nfs/dbraw/zinc/69/08/21/885690821.db2.gz AHKQMLKRKMYKPT-CMDGGOBGSA-N 0 0 380.366 3.978 50 30 GHEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2ccc4c(c2)OCCO4)CC(=O)O3)C1=O ZINC000217766191 894373197 /nfs/dbraw/zinc/37/31/97/894373197.db2.gz UNUFQDGWOQENGC-AWEZNQCLSA-N 0 0 378.380 3.768 50 30 biogenic GHEARN COCCCCN1C(=O)[C@@H](Oc2ccc(C)cc2C)[C@@H]1c1ccc(C#N)cc1 ZINC000058157178 900907062 /nfs/dbraw/zinc/90/70/62/900907062.db2.gz PBCORXPKOBXWSJ-VXKWHMMOSA-N 0 0 378.472 3.933 50 30 GHEARN C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1NC(=O)N1CCCC1 ZINC000058245229 900909253 /nfs/dbraw/zinc/90/92/53/900909253.db2.gz OAXYZGZVJSTPSU-OAHLLOKOSA-N 0 0 378.432 3.592 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCC(OCc3ccccc3)CC2)c1 ZINC000952989691 904675599 /nfs/dbraw/zinc/67/55/99/904675599.db2.gz ULDAPFRWTJXIRW-UHFFFAOYSA-N 0 0 377.484 3.630 50 30 GHEARN C#CCCCC(=O)N1CCCc2ccc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)nc21 ZINC000864096730 907566209 /nfs/dbraw/zinc/56/62/09/907566209.db2.gz DEGWPOQTCOIRSN-GOSISDBHSA-N 0 0 397.519 3.889 50 30 GHEARN Cc1cc(C)n(-c2ccc(C(N)=NO[C@@H]3CCCc4ccc(F)cc43)cn2)n1 ZINC000089595668 910039739 /nfs/dbraw/zinc/03/97/39/910039739.db2.gz DEKOEYVBQLPFEB-LJQANCHMSA-N 0 0 379.439 3.738 50 30 GHEARN CN1CC[C@H](Sc2ccccc2NC(=O)/C=C/c2ccccc2C#N)C1=O ZINC000253425759 915994982 /nfs/dbraw/zinc/99/49/82/915994982.db2.gz DIPVQJNCVKLJNE-VYENPZKTSA-N 0 0 377.469 3.533 50 30 GHEARN CC(=NOCC(=O)N[C@H]1CCc2c1cccc2Cl)c1ccc2c(c1)OCO2 ZINC000254291968 916459965 /nfs/dbraw/zinc/45/99/65/916459965.db2.gz PLZRHGQOTFMHDZ-KRWDZBQOSA-N 0 0 386.835 3.613 50 30 GHEARN Cc1csc(=O)n1CC(=O)N1CCCSC1=Nc1ccc(C)c(Cl)c1 ZINC000254382740 916594093 /nfs/dbraw/zinc/59/40/93/916594093.db2.gz XZOPRRFOEPCJFL-UHFFFAOYSA-N 0 0 395.937 3.833 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NC1C[C@H]2CC=C[C@@H]12 ZINC000254705540 916893014 /nfs/dbraw/zinc/89/30/14/916893014.db2.gz KLANTZAZLUKKIA-CZUORRHYSA-N 0 0 398.444 3.760 50 30 GHEARN Cc1sc(=O)n(CCC(=O)N[C@@H](C#N)c2ccc(Cl)c(Cl)c2)c1C ZINC000115377793 919449942 /nfs/dbraw/zinc/44/99/42/919449942.db2.gz YPWMPLMGXIPUGR-AWEZNQCLSA-N 0 0 384.288 3.605 50 30 GHEARN N#Cc1ccc(N2CC[C@H](N3CCO[C@H](c4ccc(F)c(Cl)c4)C3)C2=O)cc1 ZINC000066845079 926353754 /nfs/dbraw/zinc/35/37/54/926353754.db2.gz BUMPGZONRLZIIS-PMACEKPBSA-N 0 0 399.853 3.530 50 30 GHEARN COc1ccc2cc(/C=C\C(=O)OCC(=O)NC3(C#N)CCCCC3)ccc2c1 ZINC000097998013 1021160910 /nfs/dbraw/zinc/16/09/10/1021160910.db2.gz ICIJVWUTAOTQFU-POHAHGRESA-N 0 0 392.455 3.747 50 30 GHEARN CC(=O)O[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C ZINC000253531605 1027040893 /nfs/dbraw/zinc/04/08/93/1027040893.db2.gz UCLVTARKINLGLA-UBCNVOSOSA-N 0 0 388.504 3.992 50 30 GHEARN C=CCN1C2=C(C(=O)N(c3ccc(C)cc3)C2)[C@@H](c2ccc(OC)cc2)NC1=O ZINC000004526832 206227508 /nfs/dbraw/zinc/22/75/08/206227508.db2.gz JQMVOWXBVHRZSI-OAQYLSRUSA-N 0 0 389.455 3.557 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1OC ZINC000012887311 206245131 /nfs/dbraw/zinc/24/51/31/206245131.db2.gz NYJSUCRLCOMXSB-ZOXUKVPXSA-N 0 0 392.499 3.789 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C1=O ZINC000013895043 206246988 /nfs/dbraw/zinc/24/69/88/206246988.db2.gz NBUJWPPXLSSTQG-MHWRWJLKSA-N 0 0 384.369 3.533 50 30 GHEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)OC3)cc1 ZINC000035143179 206257671 /nfs/dbraw/zinc/25/76/71/206257671.db2.gz XMUCEXXDONBHDD-IBGZPJMESA-N 0 0 375.424 3.891 50 30 GHEARN C=CCN1C(=O)N/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C1=O ZINC000000664796 206248524 /nfs/dbraw/zinc/24/85/24/206248524.db2.gz ABMOQGAFISQPOW-ZTMOJVSCSA-N 0 0 379.254 3.705 50 30 GHEARN C=CCN1C(=O)N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O ZINC000000664519 206248895 /nfs/dbraw/zinc/24/88/95/206248895.db2.gz DLUHZWLDHMWEPH-XDHOZWIPSA-N 0 0 375.403 3.907 50 30 GHEARN C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000001076809 206248920 /nfs/dbraw/zinc/24/89/20/206248920.db2.gz FNNDYLJDBBDCNQ-KRWDZBQOSA-N 0 0 392.274 3.504 50 30 GHEARN C=CCn1c2ccccc2n(C[C@H](O)COc2ccc(Cl)cc2Cl)c1=N ZINC000020351292 206251618 /nfs/dbraw/zinc/25/16/18/206251618.db2.gz RKZQJYXXGJBSNG-AWEZNQCLSA-N 0 0 392.286 3.855 50 30 GHEARN N#Cc1cn2c(nc3ccccc32)nc1NC(=O)c1cccc(Br)c1 ZINC000000629577 206309325 /nfs/dbraw/zinc/30/93/25/206309325.db2.gz BZRLSHLJCOUMKR-UHFFFAOYSA-N 0 0 392.216 3.769 50 30 GHEARN COc1cccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)c1 ZINC000000803964 206322400 /nfs/dbraw/zinc/32/24/00/206322400.db2.gz GTZCJWFZGNRHKO-UHFFFAOYSA-N 0 0 379.441 3.630 50 30 GHEARN CCCC(=O)C1=C(Nc2cccc(C(C)=O)c2)CC(C)(C)[C@@H](C(=O)OC)C1=O ZINC000000805851 206322650 /nfs/dbraw/zinc/32/26/50/206322650.db2.gz NWJSIIDPFHJBRU-LJQANCHMSA-N 0 0 385.460 3.713 50 30 GHEARN COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(N)=O)n2)cc1 ZINC000000803788 206323047 /nfs/dbraw/zinc/32/30/47/206323047.db2.gz TULXMXKDXBNWIN-UHFFFAOYSA-N 0 0 381.482 3.935 50 30 GHEARN Cn1nc(C(F)(F)F)c(C#N)c1S(=O)(=O)Cc1ccc(C(C)(C)C)cc1 ZINC000001391329 206377813 /nfs/dbraw/zinc/37/78/13/206377813.db2.gz HSPTWVOOMIYZMG-UHFFFAOYSA-N 0 0 385.411 3.582 50 30 GHEARN CSc1nnc(N2C(=O)C[C@@H](c3ccccc3F)C3=C2CCCC3=O)s1 ZINC000001445843 206382419 /nfs/dbraw/zinc/38/24/19/206382419.db2.gz MUIBCPCTIWHBMY-NSHDSACASA-N 0 0 389.477 3.927 50 30 GHEARN CN(C)/C=N/c1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1 ZINC000004300306 206513537 /nfs/dbraw/zinc/51/35/37/206513537.db2.gz BCWBVHGBHGKHDZ-OMCISZLKSA-N 0 0 377.373 3.838 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(C)c1 ZINC000004663804 206538242 /nfs/dbraw/zinc/53/82/42/206538242.db2.gz MEWXSJQHTOBADI-IBGZPJMESA-N 0 0 375.424 3.745 50 30 GHEARN CCOc1ccccc1[C@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000004993022 206581244 /nfs/dbraw/zinc/58/12/44/206581244.db2.gz VAZFOBHMKJLQKG-LJQANCHMSA-N 0 0 375.424 3.827 50 30 GHEARN COc1ccc(CCN2C(=O)[C@H](C)S[C@H]2c2ccc(C#N)cc2)cc1OC ZINC000006787367 206676867 /nfs/dbraw/zinc/67/68/67/206676867.db2.gz FDRNCJLAPYPXPM-QKKBWIMNSA-N 0 0 382.485 3.781 50 30 GHEARN C[C@H](OC(=O)c1ccc(F)cc1Br)C(=O)Nc1cccc(C#N)c1 ZINC000007722057 206720431 /nfs/dbraw/zinc/72/04/31/206720431.db2.gz KJUHBHUCGNAOGG-JTQLQIEISA-N 0 0 391.196 3.644 50 30 GHEARN CN1/C(=C/c2ccc3cccc(Cl)c3n2)C(=O)c2ccccc2S1(=O)=O ZINC000008993499 206770908 /nfs/dbraw/zinc/77/09/08/206770908.db2.gz IQNYQVVXMQCXPV-LFIBNONCSA-N 0 0 384.844 3.746 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(NC(=O)c2ccco2)c1 ZINC000011181680 206821650 /nfs/dbraw/zinc/82/16/50/206821650.db2.gz HXECGONFWVAFID-CQSZACIVSA-N 0 0 375.384 3.810 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)c2sccc2-n2cccc2)sc2c1CCC2 ZINC000014244443 207018167 /nfs/dbraw/zinc/01/81/67/207018167.db2.gz SSAOGVACZJFMES-UHFFFAOYSA-N 0 0 397.481 3.756 50 30 GHEARN COc1cccc(NC(=N)Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)c1 ZINC000015961440 207068705 /nfs/dbraw/zinc/06/87/05/207068705.db2.gz AEMPSPNBJUJGMG-UHFFFAOYSA-N 0 0 379.264 3.581 50 30 GHEARN Cc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3nc(N)nn32)s1 ZINC000018200634 207095590 /nfs/dbraw/zinc/09/55/90/207095590.db2.gz QJPGUYLPQBGZTH-MGPLVRAMSA-N 0 0 383.502 3.707 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000018195073 207096000 /nfs/dbraw/zinc/09/60/00/207096000.db2.gz YGPWMCLLAWKSPE-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019227872 207110061 /nfs/dbraw/zinc/11/00/61/207110061.db2.gz WWOWOADVUMWKES-HXUWFJFHSA-N 0 0 399.487 3.956 50 30 GHEARN CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000020366595 207190421 /nfs/dbraw/zinc/19/04/21/207190421.db2.gz GOUNNPACDUUKKR-CQSZACIVSA-N 0 0 383.341 3.899 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccco3)N3CCOCC3)o2)cc1 ZINC000027795037 207331462 /nfs/dbraw/zinc/33/14/62/207331462.db2.gz UQHZIRAKTSLEFI-SFHVURJKSA-N 0 0 378.432 3.600 50 30 GHEARN Cc1cc(C)n(-c2nc(C)cc(N=NCc3ccc(Br)cc3)n2)n1 ZINC000030718997 207374457 /nfs/dbraw/zinc/37/44/57/207374457.db2.gz HZCUSYUUMGSVCS-GRSHGNNSSA-N 0 0 385.269 3.796 50 30 GHEARN C#CC(CC)(CC)NC(=O)C1CCN(c2ncnc3sc(C)c(C)c32)CC1 ZINC000007975767 532988883 /nfs/dbraw/zinc/98/88/83/532988883.db2.gz KRLJCVAQOJPXDN-UHFFFAOYSA-N 0 0 384.549 3.833 50 30 GHEARN N#Cc1ccccc1OCc1ccc(C(=O)N2CCC[C@@H]2[C@H]2CCCC2=O)o1 ZINC000095451323 208184887 /nfs/dbraw/zinc/18/48/87/208184887.db2.gz AGTCNPMPCJMOJO-QZTJIDSGSA-N 0 0 378.428 3.704 50 30 GHEARN CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(F)(F)F)N(Cc2cccc(C#N)c2)C1 ZINC000095995999 208251579 /nfs/dbraw/zinc/25/15/79/208251579.db2.gz CLOQRPKGRAOAKO-HOTGVXAUSA-N 0 0 383.414 3.978 50 30 GHEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000101636724 208394731 /nfs/dbraw/zinc/39/47/31/208394731.db2.gz HYCFNKMHCQYCBC-NPAMKKHASA-N 0 0 392.527 3.738 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1)S(C)(=O)=O ZINC000002871445 208867587 /nfs/dbraw/zinc/86/75/87/208867587.db2.gz PEQITFSUYFOTOQ-UHFFFAOYSA-N 0 0 394.880 3.553 50 30 GHEARN C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cccc(C#N)c4)cc3c2C1 ZINC000032945367 208991012 /nfs/dbraw/zinc/99/10/12/208991012.db2.gz YTXDTDHYODQLKO-AWEZNQCLSA-N 0 0 387.439 3.960 50 30 GHEARN N#Cc1cc2c(nc1N1CCC[C@H](c3nnc4n3CCCCC4)C1)CCCC2 ZINC000095348646 136177887 /nfs/dbraw/zinc/17/78/87/136177887.db2.gz CVSHCZTUSQOTEP-KRWDZBQOSA-N 0 0 376.508 3.534 50 30 GHEARN C=CCNc1nnc(S[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)s1 ZINC000100118793 518967786 /nfs/dbraw/zinc/96/77/86/518967786.db2.gz VDZHEWQJVYSSJT-LBPRGKRZSA-N 0 0 394.909 3.522 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)NCc3ccccc3C)cs2)c1C ZINC000033320718 519122862 /nfs/dbraw/zinc/12/28/62/519122862.db2.gz NJMQXQKPJGIFIB-UHFFFAOYSA-N 0 0 380.517 3.841 50 30 GHEARN C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1 ZINC000007341762 519203217 /nfs/dbraw/zinc/20/32/17/519203217.db2.gz BCTJSMHBFXLICL-UHFFFAOYSA-N 0 0 380.473 3.796 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccccc2c1=O ZINC000000808309 519214038 /nfs/dbraw/zinc/21/40/38/519214038.db2.gz NCOBKMNMIUKYSH-UHFFFAOYSA-N 0 0 379.485 3.930 50 30 GHEARN C=CCn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1 ZINC000004285552 519229213 /nfs/dbraw/zinc/22/92/13/519229213.db2.gz VVTUTYUORNNZHB-UHFFFAOYSA-N 0 0 381.486 3.795 50 30 GHEARN CC(=CN=Nc1nc(N2CCCC2)nc(N2CCCC2)n1)Cc1ccccc1 ZINC000032609517 519352060 /nfs/dbraw/zinc/35/20/60/519352060.db2.gz YTYTYMVDWFAKHV-IDWPBITRSA-N 0 0 377.496 3.573 50 30 GHEARN CC(C)c1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(N)=O)cnn32)cc1 ZINC000040288122 519840352 /nfs/dbraw/zinc/84/03/52/519840352.db2.gz GHBCGTYDLQEOHE-IBGZPJMESA-N 0 0 378.476 3.764 50 30 GHEARN CCCOc1ccc(CN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838221 520348911 /nfs/dbraw/zinc/34/89/11/520348911.db2.gz QUKALRKQIHFWLK-UHFFFAOYSA-N 0 0 379.485 3.797 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000020609402 520496746 /nfs/dbraw/zinc/49/67/46/520496746.db2.gz TZBCXXVHPAQBPS-QGZVFWFLSA-N 0 0 390.277 3.980 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccccc2O)C1=O ZINC000036258358 520537769 /nfs/dbraw/zinc/53/77/69/520537769.db2.gz LJUYTRYXWDMWLM-GZTJUZNOSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCc2ccccc2)C1=O ZINC000100209336 520539363 /nfs/dbraw/zinc/53/93/63/520539363.db2.gz VAJVBIVYGHFEDY-VKAVYKQESA-N 0 0 380.469 3.820 50 30 GHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000019774540 520821916 /nfs/dbraw/zinc/82/19/16/520821916.db2.gz UOWFKCGIBGZCEK-OAQYLSRUSA-N 0 0 398.503 3.654 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000019880696 520823494 /nfs/dbraw/zinc/82/34/94/520823494.db2.gz PCTMJCWBIMNOGY-QHCPKHFHSA-N 0 0 388.467 3.835 50 30 GHEARN CCOc1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000019879382 520852997 /nfs/dbraw/zinc/85/29/97/520852997.db2.gz WGFCPHLEOVHMTL-HZHRSRAPSA-N 0 0 387.911 3.899 50 30 GHEARN CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000006728099 521237682 /nfs/dbraw/zinc/23/76/82/521237682.db2.gz RDYZQYDHPJZCQC-HXUWFJFHSA-N 0 0 395.455 3.700 50 30 GHEARN CCNC(=O)[C@@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000017723776 521744605 /nfs/dbraw/zinc/74/46/05/521744605.db2.gz ZJNQELDZLWEYPN-COPMAWBXSA-N 0 0 395.528 3.777 50 30 GHEARN COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCC#N ZINC000033395085 521974308 /nfs/dbraw/zinc/97/43/08/521974308.db2.gz BJUZZLYUPNVCIE-PDGQHHTCSA-N 0 0 396.493 3.999 50 30 GHEARN COc1cc(C=CC(=O)OCCCC(=O)c2ccccc2)ccc1OCC#N ZINC000035088098 521980837 /nfs/dbraw/zinc/98/08/37/521980837.db2.gz YJGOUJUCKFVDLJ-BENRWUELSA-N 0 0 379.412 3.817 50 30 GHEARN COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1 ZINC000001101039 522004042 /nfs/dbraw/zinc/00/40/42/522004042.db2.gz CLZHVVIGLSVGQV-ZVBGSRNCSA-N 0 0 387.237 3.510 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3Cc4ccccc4O3)c2)c1 ZINC000024778470 522190666 /nfs/dbraw/zinc/19/06/66/522190666.db2.gz XOFAWNRWGYTILV-HSZRJFAPSA-N 0 0 397.430 3.815 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cccc(O)c1 ZINC000019811009 522883550 /nfs/dbraw/zinc/88/35/50/522883550.db2.gz GBTNKDATEZWSON-VBKZILBWSA-N 0 0 395.480 3.988 50 30 GHEARN COC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257340 522894838 /nfs/dbraw/zinc/89/48/38/522894838.db2.gz WMEZMSBPYQDYDT-GZTJUZNOSA-N 0 0 397.452 3.863 50 30 GHEARN COc1cc(SC)ccc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000003235663 522897961 /nfs/dbraw/zinc/89/79/61/522897961.db2.gz TXDPBSHPNFCBTE-UHFFFAOYSA-N 0 0 384.457 3.521 50 30 GHEARN COC(=O)CCCN(Cc1ccccc1)C(=O)/C=C\c1ccc(OCC#N)cc1 ZINC000221928539 523013813 /nfs/dbraw/zinc/01/38/13/523013813.db2.gz AXPGNBYYALZXNO-KAMYIIQDSA-N 0 0 392.455 3.584 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 ZINC000017147259 523277222 /nfs/dbraw/zinc/27/72/22/523277222.db2.gz VFSYQJGVELMWPH-LJQANCHMSA-N 0 0 383.419 3.749 50 30 GHEARN COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1 ZINC000004357476 523449093 /nfs/dbraw/zinc/44/90/93/523449093.db2.gz QRTOSCUDQPVJFY-PXLXIMEGSA-N 0 0 389.463 3.670 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000004312527 523563182 /nfs/dbraw/zinc/56/31/82/523563182.db2.gz XLXLAPPQIURPMD-CRAIPNDOSA-N 0 0 399.468 3.514 50 30 GHEARN CN(C(=O)COC(=O)c1csc(-c2ccccc2)n1)C1(C#N)CCCCC1 ZINC000007162536 523831262 /nfs/dbraw/zinc/83/12/62/523831262.db2.gz PKIFYBNNUQXOJL-UHFFFAOYSA-N 0 0 383.473 3.652 50 30 GHEARN CN(C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C1(C#N)CCC1 ZINC000067683538 523916211 /nfs/dbraw/zinc/91/62/11/523916211.db2.gz ZSVZNVDGZQBHLE-UHFFFAOYSA-N 0 0 381.501 3.770 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccccc2OC(F)F)cc1 ZINC000096765447 523996272 /nfs/dbraw/zinc/99/62/72/523996272.db2.gz HCEFWYNSZHPNKK-XFXZXTDPSA-N 0 0 375.371 3.651 50 30 GHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Br)cc2)ccc1Cl ZINC000004725382 525367273 /nfs/dbraw/zinc/36/72/73/525367273.db2.gz MBDZAZDNPPDPLQ-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNC1CCCC1 ZINC000020575649 534854096 /nfs/dbraw/zinc/85/40/96/534854096.db2.gz FSBJJMJDWQACCL-ATVHPVEESA-N 0 0 388.514 3.654 50 30 GHEARN C[C@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)NC1(C#N)CCCCC1 ZINC000010563453 525890782 /nfs/dbraw/zinc/89/07/82/525890782.db2.gz CFCPODTZVOTGQA-INIZCTEOSA-N 0 0 396.443 3.747 50 30 GHEARN Cc1ccc(/N=C2\NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c(C)c1 ZINC000009376258 525970956 /nfs/dbraw/zinc/97/09/56/525970956.db2.gz BEINRFCLZMNSAE-UHFFFAOYSA-N 0 0 381.505 3.596 50 30 GHEARN Cc1c2ccccc2oc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000006547862 525982111 /nfs/dbraw/zinc/98/21/11/525982111.db2.gz ZSEIWDZXBYRBCE-UHFFFAOYSA-N 0 0 380.375 3.984 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000017837056 526268712 /nfs/dbraw/zinc/26/87/12/526268712.db2.gz CKKCOHXJIBWQCT-HKUYNNGSSA-N 0 0 381.403 3.583 50 30 GHEARN Cc1nnc(N=NCc2cn(Cc3c(F)cccc3Cl)c3ccccc23)n1N ZINC000005093232 526354475 /nfs/dbraw/zinc/35/44/75/526354475.db2.gz GFBMZQMHUGBRLI-NUGSKGIGSA-N 0 0 397.845 3.542 50 30 GHEARN C=C(C)CNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000012440598 526621502 /nfs/dbraw/zinc/62/15/02/526621502.db2.gz KSUAMNLZGWDCLW-SFHVURJKSA-N 0 0 376.504 3.541 50 30 GHEARN C=CCC1(OCc2ccccc2)CCN(C(=O)N[C@@H](C)Cn2cccn2)CC1 ZINC000426358316 527065799 /nfs/dbraw/zinc/06/57/99/527065799.db2.gz NANCHBSQLKCBCO-IBGZPJMESA-N 0 0 382.508 3.609 50 30 GHEARN O=S(=O)(NN=Cc1c[nH]nc1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000017080756 527203134 /nfs/dbraw/zinc/20/31/34/527203134.db2.gz FGSJZVGQKRWGDJ-JMIUGGIZSA-N 0 0 395.271 3.696 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3ccccc3Cl)nn2c1C ZINC000006921376 527227620 /nfs/dbraw/zinc/22/76/20/527227620.db2.gz CWDFENFQUUQXAD-UHFFFAOYSA-N 0 0 387.896 3.854 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)c1C ZINC000004539980 527297129 /nfs/dbraw/zinc/29/71/29/527297129.db2.gz SMRFLWLVTHGEQD-IBGZPJMESA-N 0 0 398.484 3.520 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c1C ZINC000012599624 527298000 /nfs/dbraw/zinc/29/80/00/527298000.db2.gz OUHHATXXNPUFGC-AWEZNQCLSA-N 0 0 392.550 3.708 50 30 GHEARN O=C1Nc2cc3c(cc2C1=NNc1ccc(OC(F)(F)F)cc1)OCCO3 ZINC000054295417 527515324 /nfs/dbraw/zinc/51/53/24/527515324.db2.gz DYNUQAUBMIAQAA-UHFFFAOYSA-N 0 0 379.294 3.774 50 30 GHEARN CCCCn1c(C)c(C)nc1S[C@H](CNC(=O)c1ccccc1)C(=O)OC ZINC000328594228 529068021 /nfs/dbraw/zinc/06/80/21/529068021.db2.gz APIMTMWLYOVNIA-QGZVFWFLSA-N 0 0 389.521 3.939 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 ZINC000046130960 570211627 /nfs/dbraw/zinc/21/16/27/570211627.db2.gz HCBIKYZCTQCCEZ-INIZCTEOSA-N 0 0 387.867 3.726 50 30 GHEARN C=CCN(Cc1cc(-c2ccco2)on1)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000012806344 570238504 /nfs/dbraw/zinc/23/85/04/570238504.db2.gz GVUQZKZLGUNDMF-UHFFFAOYSA-N 0 0 386.429 3.514 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)C)cc1 ZINC000020568852 570268549 /nfs/dbraw/zinc/26/85/49/570268549.db2.gz FIJMEUZXYFATTA-NRFANRHFSA-N 0 0 399.487 3.631 50 30 GHEARN CCCc1ccc(S(=O)(=O)N/N=C(/c2ccccc2)c2cccnc2)cc1 ZINC000020573003 570268557 /nfs/dbraw/zinc/26/85/57/570268557.db2.gz HJYZGWICENJEME-LNVKXUELSA-N 0 0 379.485 3.765 50 30 GHEARN CS(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1 ZINC000014905755 570275359 /nfs/dbraw/zinc/27/53/59/570275359.db2.gz XDXKVWKQFOOTET-UHFFFAOYSA-N 0 0 377.421 3.848 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1 ZINC000012885220 570284773 /nfs/dbraw/zinc/28/47/73/570284773.db2.gz NRGFCJDUZGJDAE-CYBMUJFWSA-N 0 0 379.457 3.865 50 30 GHEARN Cc1nc(Cc2ccccc2)sc1C(=O)Nc1n[nH]c(-c2ccccn2)n1 ZINC000053527340 570325340 /nfs/dbraw/zinc/32/53/40/570325340.db2.gz LFZSDHHKSMJEIV-UHFFFAOYSA-N 0 0 376.445 3.859 50 30 GHEARN COc1ccc(-n2ccnc2SCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 ZINC000023138940 570346065 /nfs/dbraw/zinc/34/60/65/570346065.db2.gz SIVOXPRYVMCYER-HNNXBMFYSA-N 0 0 384.486 3.614 50 30 GHEARN Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000004488258 570378346 /nfs/dbraw/zinc/37/83/46/570378346.db2.gz LGGXSBPTFSUJCZ-WYRIXSBYSA-N 0 0 382.370 3.873 50 30 GHEARN CCOc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000135730800 570385437 /nfs/dbraw/zinc/38/54/37/570385437.db2.gz KALKRUUKCNXWBC-SFHVURJKSA-N 0 0 395.419 3.712 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc1 ZINC000010970385 570399544 /nfs/dbraw/zinc/39/95/44/570399544.db2.gz VPPJYEJYCGEWKQ-UHFFFAOYSA-N 0 0 390.468 3.771 50 30 GHEARN COc1cc(OC)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000004739349 570400666 /nfs/dbraw/zinc/40/06/66/570400666.db2.gz KFRTVPURLOTNNM-RQZCQDPDSA-N 0 0 380.198 3.821 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc1OC ZINC000004915304 570417861 /nfs/dbraw/zinc/41/78/61/570417861.db2.gz SQWCXXINEAFUAB-ZBFHGGJFSA-N 0 0 395.430 3.847 50 30 GHEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 ZINC000004914968 570417864 /nfs/dbraw/zinc/41/78/64/570417864.db2.gz LXBUADYSFQVKQU-WMZOPIPTSA-N 0 0 393.414 3.617 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)c1 ZINC000004986782 570421617 /nfs/dbraw/zinc/42/16/17/570421617.db2.gz GDEXAYIAYNXKPQ-CXAGYDPISA-N 0 0 395.430 3.847 50 30 GHEARN S=C1N=NC(COc2ccccc2)N1N=Cc1ccc(Br)s1 ZINC000005650087 570450360 /nfs/dbraw/zinc/45/03/60/570450360.db2.gz CWIZBFKPIGMFOD-LZYBPNLTSA-N 0 0 395.307 3.852 50 30 GHEARN COc1ccc(C=NN2C(=O)/C(=C/c3ccccc3OC)SC2=S)cc1 ZINC000252626552 570478995 /nfs/dbraw/zinc/47/89/95/570478995.db2.gz RBCXMCMXZFGMET-JBXSJBOWSA-N 0 0 384.482 3.939 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2)cc1 ZINC000006819572 570495441 /nfs/dbraw/zinc/49/54/41/570495441.db2.gz NZTJOYZPOWEGPD-APWZRJJASA-N 0 0 377.440 3.708 50 30 GHEARN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1 ZINC000006855402 570496655 /nfs/dbraw/zinc/49/66/55/570496655.db2.gz IJXSVYGTUIOZKG-NRFANRHFSA-N 0 0 390.439 3.704 50 30 GHEARN Cc1cc(C#N)cc(C)c1OCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000072298265 570503905 /nfs/dbraw/zinc/50/39/05/570503905.db2.gz QIOTVVLEQUAFTL-LJQANCHMSA-N 0 0 392.455 3.689 50 30 GHEARN CO/N=C/[C@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000005209485 570506966 /nfs/dbraw/zinc/50/69/66/570506966.db2.gz JINIHYZPNZXVIJ-FCQRQVBFSA-N 0 0 392.786 3.901 50 30 GHEARN C=CCSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)o1 ZINC000005230743 570523233 /nfs/dbraw/zinc/52/32/33/570523233.db2.gz RJYTULAHSDTKEP-UHFFFAOYSA-N 0 0 376.441 3.773 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000006697100 570537593 /nfs/dbraw/zinc/53/75/93/570537593.db2.gz CHDOMZBPOWIQHV-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000008996600 570545820 /nfs/dbraw/zinc/54/58/20/570545820.db2.gz BYPSQJYNMBUWPY-SFHVURJKSA-N 0 0 378.359 3.592 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(Cc4ccccc4)nn3cnc1O2 ZINC000005345676 570561287 /nfs/dbraw/zinc/56/12/87/570561287.db2.gz LEKKIHMRANGPNP-FQEVSTJZSA-N 0 0 398.422 3.840 50 30 GHEARN CCOc1ccccc1/N=C1/NC(=O)/C(=C/c2ccc(OC)cc2OC)S1 ZINC000005376437 570569293 /nfs/dbraw/zinc/56/92/93/570569293.db2.gz ZBROEIIVLFJCPQ-WQRHYEAKSA-N 0 0 384.457 3.994 50 30 GHEARN CCCN1C(=O)/C(=N\NC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc21 ZINC000006757592 570574452 /nfs/dbraw/zinc/57/44/52/570574452.db2.gz WMOOATDENMLVHU-JWGURIENSA-N 0 0 390.871 3.926 50 30 GHEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C(\C)c3ccc(F)cc3)NC2=O)cc1 ZINC000012843732 570723929 /nfs/dbraw/zinc/72/39/29/570723929.db2.gz MYCUCHWPSKVSSI-XNQWGTPPSA-N 0 0 385.464 3.779 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000013130687 570748009 /nfs/dbraw/zinc/74/80/09/570748009.db2.gz HKGHWOLADRHPHJ-MRXNPFEDSA-N 0 0 386.245 3.966 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895762 570779510 /nfs/dbraw/zinc/77/95/10/570779510.db2.gz IHYZYWUABLDPBD-SWTGTHOSSA-N 0 0 390.461 3.507 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C)s1)C1=C(CCCC1=O)N2 ZINC000005887164 570800447 /nfs/dbraw/zinc/80/04/47/570800447.db2.gz JWDKBGSAKYAIQX-OAHLLOKOSA-N 0 0 385.514 3.982 50 30 GHEARN CCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000032828766 570842158 /nfs/dbraw/zinc/84/21/58/570842158.db2.gz SVORPZGAWVRYFX-SFHVURJKSA-N 0 0 380.473 3.717 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NC2CC2)cc1 ZINC000032828783 570842323 /nfs/dbraw/zinc/84/23/23/570842323.db2.gz UFBXOKCSNGHMBR-SFHVURJKSA-N 0 0 378.457 3.551 50 30 GHEARN N#Cc1ccc(NC2CCN(C(=O)c3csc(-c4ccsc4)n3)CC2)nc1 ZINC000170597676 570855602 /nfs/dbraw/zinc/85/56/02/570855602.db2.gz UDYGPAMYSLZLFF-UHFFFAOYSA-N 0 0 395.513 3.855 50 30 GHEARN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3OC)S2)cc1 ZINC000004544518 570855985 /nfs/dbraw/zinc/85/59/85/570855985.db2.gz SVDYGPINMCOMTM-GZTJUZNOSA-N 0 0 399.428 3.894 50 30 GHEARN Cc1cc(C(=O)Nc2ccc(N3CCNC3=O)cc2)c(C)n1-c1ccc(C#N)cc1 ZINC000102914099 570871441 /nfs/dbraw/zinc/87/14/41/570871441.db2.gz AHYLFNPBLQYMFW-UHFFFAOYSA-N 0 0 399.454 3.748 50 30 GHEARN N#CCN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000170622957 570880521 /nfs/dbraw/zinc/88/05/21/570880521.db2.gz ZBTYZHILHMGUBD-UHFFFAOYSA-N 0 0 386.333 3.921 50 30 GHEARN COc1ccccc1N1CCC[C@@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O ZINC000170631098 570884330 /nfs/dbraw/zinc/88/43/30/570884330.db2.gz RDMYDGKLMYOQEE-CYBMUJFWSA-N 0 0 390.365 3.588 50 30 GHEARN CCc1nc2ccccc2n1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000024507165 570884505 /nfs/dbraw/zinc/88/45/05/570884505.db2.gz PZUXXZYFUVQSDJ-UHFFFAOYSA-N 0 0 385.389 3.785 50 30 GHEARN O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCC#Cc1ccccc1 ZINC000032899035 570888543 /nfs/dbraw/zinc/88/85/43/570888543.db2.gz UVZIRMIZYYTREX-UHFFFAOYSA-N 0 0 391.349 3.584 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000104210005 570898097 /nfs/dbraw/zinc/89/80/97/570898097.db2.gz UPUHKSHGXKIWEH-SELCWUDQSA-N 0 0 394.814 3.950 50 30 GHEARN CCOc1ccc(C2N=NC(=S)N2NN=Cc2ccc(SC)cc2)cc1 ZINC000006876074 570939289 /nfs/dbraw/zinc/93/92/89/570939289.db2.gz XEHPOVVSCXDNQU-XDHOZWIPSA-N 0 0 385.518 3.932 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccccc2Cl)cc1 ZINC000019138574 570958903 /nfs/dbraw/zinc/95/89/03/570958903.db2.gz WHNVHCDOJNDFRZ-FZKQIMNGSA-N 0 0 385.847 3.608 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=Nc1ccccc1 ZINC000252460589 570960166 /nfs/dbraw/zinc/96/01/66/570960166.db2.gz GOHJUGURNICBJU-KRWDZBQOSA-N 0 0 383.473 3.675 50 30 GHEARN C[C@@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004754030 570965223 /nfs/dbraw/zinc/96/52/23/570965223.db2.gz KMWXIIWFMDAZKT-CNNMXOFUSA-N 0 0 388.424 3.868 50 30 GHEARN CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)[C@H](C#N)c1ccc(C(F)(F)F)cn1 ZINC000107072201 570970278 /nfs/dbraw/zinc/97/02/78/570970278.db2.gz VMNBOFPRQIBXGW-WLJQEJPDSA-N 0 0 397.422 3.534 50 30 GHEARN CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1)C[C@@H](C)C#N ZINC000107089976 570970683 /nfs/dbraw/zinc/97/06/83/570970683.db2.gz DNMIXBAOKYPPHQ-FXAWDEMLSA-N 0 0 378.476 3.747 50 30 GHEARN OCCC#Cc1ccc(-c2c(-c3ccccc3)ncn2CCn2ccnc2)cc1 ZINC000065421915 571000803 /nfs/dbraw/zinc/00/08/03/571000803.db2.gz CZKLBWVQKPCJKM-UHFFFAOYSA-N 0 0 382.467 3.848 50 30 GHEARN CCOC(=O)c1nc(N=NCc2ccc(OC)cc2)sc1Br ZINC000252611559 571015182 /nfs/dbraw/zinc/01/51/82/571015182.db2.gz IKXLQAOZWHUTRK-UHFFFAOYSA-N 0 0 384.255 3.537 50 30 GHEARN Cc1nnc(N=C(n2ccnc2)N2N=C(C)S[C@@H]2c2ccc(C)cc2)s1 ZINC000252616604 571018238 /nfs/dbraw/zinc/01/82/38/571018238.db2.gz KBOONHVZIJDWBF-OAHLLOKOSA-N 0 0 383.506 3.968 50 30 GHEARN COc1ccc(-c2csc(NC(=O)C(=NNc3ccccc3)C(C)=O)n2)cc1 ZINC000252620258 571026686 /nfs/dbraw/zinc/02/66/86/571026686.db2.gz MAHYNNGBUYTESC-UHFFFAOYSA-N 0 0 394.456 3.814 50 30 GHEARN C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774144 834512038 /nfs/dbraw/zinc/51/20/38/834512038.db2.gz PONBXSSHHMVDIH-WSBRVHRESA-N 0 0 394.471 3.580 50 30 GHEARN N#Cc1cc(C(=O)N2C[C@H](O)C[C@H]2c2ccccc2C(F)(F)F)ccc1F ZINC000286143820 834759394 /nfs/dbraw/zinc/75/93/94/834759394.db2.gz ZBINFIMDOWOJRE-DYVFJYSZSA-N 0 0 378.325 3.664 50 30 GHEARN C[C@@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)C[C@@H]3C[C@H]3c3ccccc3)CC2)C1 ZINC000328879112 838284211 /nfs/dbraw/zinc/28/42/11/838284211.db2.gz LGQUROKWWNXKEM-GBAJDQEWSA-N 0 0 397.563 3.860 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1 ZINC000002898305 840733341 /nfs/dbraw/zinc/73/33/41/840733341.db2.gz XMNRBVLUUROOOC-VXLYETTFSA-N 0 0 392.278 3.551 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000067109132 844703916 /nfs/dbraw/zinc/70/39/16/844703916.db2.gz WBQRACRLHVNTJF-HZPDHXFCSA-N 0 0 390.361 3.637 50 30 GHEARN CC(C)/N=C1/N(C(C)C)C(=O)[C@@]1(c1ccccc1)N(C)C(=O)c1ccccc1 ZINC000230212834 862191750 /nfs/dbraw/zinc/19/17/50/862191750.db2.gz GCIGUSRYHFVMHG-BUANBSPESA-N 0 0 377.488 3.712 50 30 GHEARN COc1ccc(C(=O)C[n+]2c3ccccc3c(C(=O)[O-])c3c2CCCC3)cc1 ZINC000003206575 862252449 /nfs/dbraw/zinc/25/24/49/862252449.db2.gz ZSQSRYDOASEDAD-UHFFFAOYSA-O 0 0 376.432 3.596 50 30 GHEARN N#Cc1c(N)n(-c2ccc(Br)cc2F)c2nc3ccccc3nc12 ZINC000003300016 862320131 /nfs/dbraw/zinc/32/01/31/862320131.db2.gz FKNKOMRALAUYEF-UHFFFAOYSA-N 0 0 382.196 3.929 50 30 GHEARN COc1ccc(OC)c(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)c1 ZINC000003361097 862366733 /nfs/dbraw/zinc/36/67/33/862366733.db2.gz MMTVBCUFLITAEH-UHFFFAOYSA-N 0 0 395.440 3.716 50 30 GHEARN COc1cc(C=NNc2nc3ccccc3[nH]2)ccc1OC(=O)c1cccnc1 ZINC000254759713 853685576 /nfs/dbraw/zinc/68/55/76/853685576.db2.gz PZPBYUHSBXKLCY-UHFFFAOYSA-N 0 0 387.399 3.632 50 30 GHEARN CC(C)n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008187014 856045226 /nfs/dbraw/zinc/04/52/26/856045226.db2.gz QVAYNQMAAVUKHX-NSHDSACASA-N 0 0 390.538 3.575 50 30 GHEARN CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000008450265 856219946 /nfs/dbraw/zinc/21/99/46/856219946.db2.gz DZQSVHGCPHUKCU-WCEBZYJUSA-N 0 0 386.908 3.570 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1ccsc1C(=O)Nc1cccc(C#N)c1 ZINC000067245066 856233094 /nfs/dbraw/zinc/23/30/94/856233094.db2.gz ZPXIMGBLVRPJCJ-UHFFFAOYSA-N 0 0 397.481 3.697 50 30 GHEARN CC1CCC2(CC1)NC(=O)N(N=CC(Br)=Cc1ccccc1)C2=O ZINC000254304717 856243730 /nfs/dbraw/zinc/24/37/30/856243730.db2.gz OAOHKXANOUWFQL-MGPFTAQKSA-N 0 0 390.281 3.909 50 30 GHEARN CN(C(=O)COc1ccc(C(=O)c2ccccc2)cc1)C1(C#N)CCCCC1 ZINC000008541076 856254942 /nfs/dbraw/zinc/25/49/42/856254942.db2.gz RFKHZJXQLLPWCZ-UHFFFAOYSA-N 0 0 376.456 3.981 50 30 GHEARN Cc1cc(C)c(C#N)c(SCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)n1 ZINC000008854853 856387260 /nfs/dbraw/zinc/38/72/60/856387260.db2.gz LHEMXVWORLMXRT-UHFFFAOYSA-N 0 0 384.377 3.555 50 30 GHEARN Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000004148003 862819598 /nfs/dbraw/zinc/81/95/98/862819598.db2.gz QZLBGGOQBRTFQA-UHFFFAOYSA-N 0 0 393.856 3.594 50 30 GHEARN N#Cc1ccc(/C=C/C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)cc1 ZINC000069381887 856808546 /nfs/dbraw/zinc/80/85/46/856808546.db2.gz LDPJDRRKKOJOOU-SOFGYWHQSA-N 0 0 381.426 3.630 50 30 GHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000009421961 857195568 /nfs/dbraw/zinc/19/55/68/857195568.db2.gz IZGKCKMKJIBZRC-KEBDBYFISA-N 0 0 377.396 3.736 50 30 GHEARN C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008009890 862990260 /nfs/dbraw/zinc/99/02/60/862990260.db2.gz AOCBQPLNJUIZBE-LLVKDONJSA-N 0 0 393.226 3.814 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CN(C(C)=O)c2ccccc2O1 ZINC000008074778 863050635 /nfs/dbraw/zinc/05/06/35/863050635.db2.gz PSXZLLJQFNIOPW-KRWDZBQOSA-N 0 0 390.892 3.730 50 30 GHEARN Cc1nn(-c2ccccc2Cl)c(Cl)c1C=NNc1nc(C)cc(=O)[nH]1 ZINC000606346818 859834684 /nfs/dbraw/zinc/83/46/84/859834684.db2.gz BRYGUYDFOAUGPN-UHFFFAOYSA-N 0 0 377.235 3.738 50 30 GHEARN CCOC(=O)CCC(N=Nc1ncnc2ccccc21)c1ccc(OC)cc1 ZINC000606442578 859836644 /nfs/dbraw/zinc/83/66/44/859836644.db2.gz CYDJCECVQLZZQW-UHFFFAOYSA-N 0 0 378.432 3.798 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1Cc1ccc(C#N)cc1F ZINC000096002695 860744020 /nfs/dbraw/zinc/74/40/20/860744020.db2.gz FMELMANKPOMQLA-QGZVFWFLSA-N 0 0 396.388 3.647 50 30 GHEARN COc1c(C)c2oc(=O)cc(-c3ccccc3)c2cc1-c1nc(N)ncc1C#N ZINC000824525298 864067959 /nfs/dbraw/zinc/06/79/59/864067959.db2.gz MDVGLWPQZQLKLX-UHFFFAOYSA-N 0 0 384.395 3.688 50 30 GHEARN OCC#Cc1csc(CN2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000828644669 865329701 /nfs/dbraw/zinc/32/97/01/865329701.db2.gz WTSWVXUVKVVAIQ-UHFFFAOYSA-N 0 0 395.355 3.717 50 30 GHEARN CC(=O)c1sc(NC(=O)COc2ccccc2C#N)nc1-c1ccccc1 ZINC000007800049 882444210 /nfs/dbraw/zinc/44/42/10/882444210.db2.gz VGXIKMPCPDEJPC-UHFFFAOYSA-N 0 0 377.425 3.902 50 30 GHEARN COc1ccc(C(C)=NN2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000252640050 871835627 /nfs/dbraw/zinc/83/56/27/871835627.db2.gz YQBCQHHWQQFJBZ-UHFFFAOYSA-N 0 0 387.911 3.899 50 30 GHEARN O=C(Nc1ccccc1O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000110347649 884845250 /nfs/dbraw/zinc/84/52/50/884845250.db2.gz BZGKRAPRXYPKNS-NSHDSACASA-N 0 0 383.166 3.525 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3csc(-c4ccccc4)n3)CC2)cc1 ZINC000012986546 899056421 /nfs/dbraw/zinc/05/64/21/899056421.db2.gz JJZDEBPLQCHYRJ-UHFFFAOYSA-N 0 0 388.496 3.640 50 30 GHEARN Cc1ccc2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2c1 ZINC000012995828 899059474 /nfs/dbraw/zinc/05/94/74/899059474.db2.gz XCUPYCZPCAYZDR-UHFFFAOYSA-N 0 0 384.483 3.681 50 30 GHEARN C#CCCC1(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N=N1 ZINC000952880714 904637203 /nfs/dbraw/zinc/63/72/03/904637203.db2.gz KXMKHCAIUHTARR-UHFFFAOYSA-N 0 0 378.398 3.710 50 30 GHEARN Cc1ccccc1CN(C[C@H]1CCCO1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000952979877 904659628 /nfs/dbraw/zinc/65/96/28/904659628.db2.gz PDUHMTFFTBSNCR-HSZRJFAPSA-N 0 0 391.511 3.939 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccccc2OC(F)(F)F)cc1 ZINC000096930394 915214910 /nfs/dbraw/zinc/21/49/10/915214910.db2.gz FFJDPMCFMHXOFH-XFXZXTDPSA-N 0 0 393.361 3.948 50 30 GHEARN CCOc1ccc(C(C)N=Nc2ccccc2[N+](=O)[O-])cc1CN1CCOCC1 ZINC000254392339 916628723 /nfs/dbraw/zinc/62/87/23/916628723.db2.gz HSQBQAQGNGWMDH-UHFFFAOYSA-N 0 0 398.463 3.662 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NC1C[C@H]2CC=C[C@H]12 ZINC000254705539 916893190 /nfs/dbraw/zinc/89/31/90/916893190.db2.gz KLANTZAZLUKKIA-CJNGLKHVSA-N 0 0 398.444 3.760 50 30 GHEARN CC(=NOCC(=O)N1[C@@H](C)CCC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000254834446 917085307 /nfs/dbraw/zinc/08/53/07/917085307.db2.gz IUIDBAQVTBBOKP-STQMWFEESA-N 0 0 378.423 3.962 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2\C(=O)c3c(c(C)ccc3O)[C@@H]2C)cc1OC ZINC000010109650 923835702 /nfs/dbraw/zinc/83/57/02/923835702.db2.gz UOZJRJIVFAGZGZ-KWZJRMENSA-N 0 0 395.455 3.608 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CSc1nnnn1C1CCCC1 ZINC000012521782 927009329 /nfs/dbraw/zinc/00/93/29/927009329.db2.gz OBWPTGPXSTYDLT-PDGQHHTCSA-N 0 0 383.521 3.761 50 30 GHEARN CCOC(=O)N1C/C(=C\c2cccc(C#N)c2)C(=O)/C(=C\c2cccc(C#N)c2)C1 ZINC000012799211 927854969 /nfs/dbraw/zinc/85/49/69/927854969.db2.gz GRMGPRGEKXQNCP-ZCJKAFFOSA-N 0 0 397.434 3.938 50 30 GHEARN N#CCCn1cc(C(=O)n2nnc3ccccc32)c(-c2cc3ccccc3o2)n1 ZINC000003372272 230830375 /nfs/dbraw/zinc/83/03/75/230830375.db2.gz WPJPZSLNPQQIBS-UHFFFAOYSA-N 0 0 382.383 3.643 50 30 GHEARN Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N[C@@H](C)c3nc(C4CC4)no3)c2)n1 ZINC000426381462 231211295 /nfs/dbraw/zinc/21/12/95/231211295.db2.gz NYFXFLCRGKICAV-AWEZNQCLSA-N 0 0 387.443 3.989 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(C23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000004476815 209119596 /nfs/dbraw/zinc/11/95/96/209119596.db2.gz HOEWXSYINAJTRI-SJAGGWKPSA-N 0 0 396.443 3.848 50 30 GHEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000004704078 206228152 /nfs/dbraw/zinc/22/81/52/206228152.db2.gz PCUCDWXLBACHHG-HXUWFJFHSA-N 0 0 391.471 3.909 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1c(OC)cccc1OC ZINC000004943735 206229470 /nfs/dbraw/zinc/22/94/70/206229470.db2.gz VZFFQMNEUWMHID-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccncc3)c(C)c12 ZINC000006671619 206230347 /nfs/dbraw/zinc/23/03/47/206230347.db2.gz DAXNLVGXHWPLIY-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 GHEARN C=CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc3c4c(cccc42)CC3)C1=O ZINC000001163023 206248431 /nfs/dbraw/zinc/24/84/31/206248431.db2.gz OVYOEQGDPDYTNY-VWLOTQADSA-N 0 0 383.447 3.932 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O ZINC000001151583 206249113 /nfs/dbraw/zinc/24/91/13/206249113.db2.gz YNFGXAZDPPBOGJ-LICLKQGHSA-N 0 0 381.413 3.672 50 30 GHEARN C=CCOC(=O)c1c(N)n(-c2ccc(OCC)cc2)c2nc3ccccc3nc21 ZINC000002227318 206250323 /nfs/dbraw/zinc/25/03/23/206250323.db2.gz RPLBVGUSVLURJU-UHFFFAOYSA-N 0 0 388.427 3.897 50 30 GHEARN C=CCN1C(=O)N[C@@H](c2csc(Br)c2)C(C(=O)OCC)=C1C ZINC000026434287 206253095 /nfs/dbraw/zinc/25/30/95/206253095.db2.gz ZEZNOOJCVIKFQA-ZDUSSCGKSA-N 0 0 385.283 3.600 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Cl)c1 ZINC000000636945 206311254 /nfs/dbraw/zinc/31/12/54/206311254.db2.gz UYWFBDVWGFDOSH-SFHVURJKSA-N 0 0 375.852 3.880 50 30 GHEARN CC(C)COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl ZINC000000664147 206313924 /nfs/dbraw/zinc/31/39/24/206313924.db2.gz UHQSQKBYUQRVCM-MRXNPFEDSA-N 0 0 375.852 3.830 50 30 GHEARN O=C1c2ccccc2C(=O)N1CSC(=S)N/N=C/c1ccccc1Cl ZINC000000701888 206318019 /nfs/dbraw/zinc/31/80/19/206318019.db2.gz MQQWKLGJPUOBLL-DJKKODMXSA-N 0 0 389.889 3.535 50 30 GHEARN O=C(ON1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1 ZINC000000799131 206321143 /nfs/dbraw/zinc/32/11/43/206321143.db2.gz CWUJZPKTZMBEEW-LIKPIUCQSA-N 0 0 395.414 3.651 50 30 GHEARN CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000001010251 206342013 /nfs/dbraw/zinc/34/20/13/206342013.db2.gz AVQHHSWLXZSKBY-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032103 206343631 /nfs/dbraw/zinc/34/36/31/206343631.db2.gz UQFRGSABXZYFRH-FQEVSTJZSA-N 0 0 381.472 3.931 50 30 GHEARN COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000001432868 206382255 /nfs/dbraw/zinc/38/22/55/206382255.db2.gz BBDCZIKQLJPARJ-ICSRJNTNSA-N 0 0 390.483 3.889 50 30 GHEARN Cc1ccccc1[C@@H]1C(C(=O)OC[C@@H]2CCCO2)=C(C)NC2=C1C(=O)CCC2 ZINC000001213052 206367577 /nfs/dbraw/zinc/36/75/77/206367577.db2.gz YBWJKNMEAIFMLO-HRAATJIYSA-N 0 0 381.472 3.685 50 30 GHEARN N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2 ZINC000002292761 206406927 /nfs/dbraw/zinc/40/69/27/206406927.db2.gz FQMRGZDPTRWPJO-UHFFFAOYSA-N 0 0 393.468 3.513 50 30 GHEARN CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(C(C)(C)C)n2)nc1C(F)(F)F ZINC000003129616 206458873 /nfs/dbraw/zinc/45/88/73/206458873.db2.gz VSFCNOQOGMIDDT-UHFFFAOYSA-N 0 0 399.398 3.716 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004987311 206579504 /nfs/dbraw/zinc/57/95/04/206579504.db2.gz KEHSQXPVQWPXFL-IRXDYDNUSA-N 0 0 377.440 3.708 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)c2ccc(C#N)cc2)sc2c1CCCCC2 ZINC000005752833 206627808 /nfs/dbraw/zinc/62/78/08/206627808.db2.gz MFCXBKYZTOZCHN-UHFFFAOYSA-N 0 0 379.441 3.556 50 30 GHEARN N#Cc1ccccc1CSc1nnc(NC(=O)COc2ccccc2)s1 ZINC000006836848 206684703 /nfs/dbraw/zinc/68/47/03/206684703.db2.gz CGDUCZZVTCRDBP-UHFFFAOYSA-N 0 0 382.470 3.720 50 30 GHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CNC(c1ccccc1)c1ccccc1 ZINC000014021007 207008361 /nfs/dbraw/zinc/00/83/61/207008361.db2.gz SAAPQMPFBLUIBX-UHFFFAOYSA-N 0 0 386.411 3.784 50 30 GHEARN CCOC(=O)c1c(Cn2cnc(C#N)n2)nc2ccccc2c1-c1ccccc1 ZINC000014143782 207011775 /nfs/dbraw/zinc/01/17/75/207011775.db2.gz HRRKMVFWTQFREH-UHFFFAOYSA-N 0 0 383.411 3.590 50 30 GHEARN CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](O)c1ccccc1 ZINC000014294763 207019259 /nfs/dbraw/zinc/01/92/59/207019259.db2.gz UYNCFCUHRNOSCN-GGAORHGYSA-N 0 0 390.568 3.678 50 30 in-vitro GHEARN N#Cc1cccc(NC(=O)CSc2nccn3nc(-c4ccccc4)cc23)c1 ZINC000017191824 207086391 /nfs/dbraw/zinc/08/63/91/207086391.db2.gz QGTWUBPQAQHETQ-UHFFFAOYSA-N 0 0 385.452 3.999 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209008 207095127 /nfs/dbraw/zinc/09/51/27/207095127.db2.gz CHBOKXXLHVQAKQ-XHADFYDMSA-N 0 0 377.391 3.870 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018197371 207095227 /nfs/dbraw/zinc/09/52/27/207095227.db2.gz YXBIBRAWAVPYQB-XIKOKIGWSA-N 0 0 393.428 3.664 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000018209268 207095882 /nfs/dbraw/zinc/09/58/82/207095882.db2.gz ZAOHHVHOCJBAGZ-SKCQWOFPSA-N 0 0 388.290 3.613 50 30 GHEARN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@H]2c2cc(F)cc(F)c2)C1 ZINC000018222046 207097066 /nfs/dbraw/zinc/09/70/66/207097066.db2.gz RQLLVSNAMTWVIM-UOWDBTKRSA-N 0 0 384.308 3.843 50 30 GHEARN C[C@@H](Sc1nc(N)c(C#N)cc1C#N)C(=O)Nc1ccccc1C(F)(F)F ZINC000018435196 207098112 /nfs/dbraw/zinc/09/81/12/207098112.db2.gz AJUFEINEVNQZEI-SECBINFHSA-N 0 0 391.378 3.545 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000020006447 207173605 /nfs/dbraw/zinc/17/36/05/207173605.db2.gz WBQGLWFCBKKBHJ-CYBMUJFWSA-N 0 0 377.400 3.513 50 30 GHEARN CN(C)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000020115262 207179370 /nfs/dbraw/zinc/17/93/70/207179370.db2.gz KFJPMPQKBODYEB-OZNQKUEASA-N 0 0 375.516 3.800 50 30 GHEARN CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCCC2 ZINC000020588953 207204378 /nfs/dbraw/zinc/20/43/78/207204378.db2.gz YIWADHRZTZMZFP-UHFFFAOYSA-N 0 0 392.503 3.586 50 30 GHEARN Cc1cc(C#N)c(SCC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)nc1C ZINC000020808404 207215187 /nfs/dbraw/zinc/21/51/87/207215187.db2.gz DHUDYHMZSVBDAB-UHFFFAOYSA-N 0 0 399.457 3.819 50 30 GHEARN Cc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1 ZINC000027792954 207329640 /nfs/dbraw/zinc/32/96/40/207329640.db2.gz OHBBSYFOKISYNF-SFHVURJKSA-N 0 0 378.432 3.600 50 30 GHEARN Cc1nc(C)c(C#N)c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1 ZINC000031256028 207380784 /nfs/dbraw/zinc/38/07/84/207380784.db2.gz ODKCAGVJUZZNEE-UHFFFAOYSA-N 0 0 381.505 3.686 50 30 GHEARN COc1ccc(Cl)cc1NC(=O)NCC#CCN1CCc2ccccc2C1 ZINC000077197660 207554084 /nfs/dbraw/zinc/55/40/84/207554084.db2.gz QCVBTUHTABKBTJ-UHFFFAOYSA-N 0 0 383.879 3.532 50 30 GHEARN COc1cc(N[C@@H]2CCCN(C(=O)Nc3cccc(C#N)c3)C2)cc(OC)c1 ZINC000083920145 208085648 /nfs/dbraw/zinc/08/56/48/208085648.db2.gz FJJMQLZNZPQWGK-QGZVFWFLSA-N 0 0 380.448 3.684 50 30 GHEARN N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccccc2Br)CC1 ZINC000096689434 208319948 /nfs/dbraw/zinc/31/99/48/208319948.db2.gz AJXBEKJSSWCJAW-UHFFFAOYSA-N 0 0 387.281 3.508 50 30 GHEARN C/N=C1/S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1C ZINC000101167574 208388308 /nfs/dbraw/zinc/38/83/08/208388308.db2.gz IVOHQDYMSYDGOA-CBFHDUEPSA-N 0 0 376.279 3.772 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cnc3ccccc3n2)S/C1=N/c1nccs1 ZINC000101227719 208389187 /nfs/dbraw/zinc/38/91/87/208389187.db2.gz VJUOLIQLZIZPKT-UXCYTXTISA-N 0 0 379.470 3.876 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1Cl ZINC000005397184 208667107 /nfs/dbraw/zinc/66/71/07/208667107.db2.gz GZAWMNAPIFSUJS-UHFFFAOYSA-N 0 0 393.624 3.770 50 30 GHEARN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000007348395 208688379 /nfs/dbraw/zinc/68/83/79/208688379.db2.gz QWPWNSLAPPHZMF-UHFFFAOYSA-N 0 0 397.500 3.764 50 30 GHEARN CCOC(=O)c1cc2c(N)c(C(=O)OCc3ccc(C#N)cc3)sc2nc1C ZINC000032929428 208993799 /nfs/dbraw/zinc/99/37/99/208993799.db2.gz ALPPZLOLTCPITC-UHFFFAOYSA-N 0 0 395.440 3.592 50 30 GHEARN COc1cccc(-c2nc(C(=O)Nc3ccc(OCC#N)cc3)cs2)c1OC ZINC000012858114 221238797 /nfs/dbraw/zinc/23/87/97/221238797.db2.gz JIVBDXUXKCBYTN-UHFFFAOYSA-N 0 0 395.440 3.982 50 30 GHEARN COCCN1CC(=O)C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)=C1N ZINC000096281935 533341723 /nfs/dbraw/zinc/34/17/23/533341723.db2.gz SGBPIRQAJLUPGI-UHFFFAOYSA-N 0 0 391.496 3.636 50 30 GHEARN CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1cccc(Br)c1 ZINC000058007122 136154210 /nfs/dbraw/zinc/15/42/10/136154210.db2.gz BFLVIUIKKOTBMF-UHFFFAOYSA-N 0 0 399.292 3.595 50 30 GHEARN CCCCOc1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000070929282 136165386 /nfs/dbraw/zinc/16/53/86/136165386.db2.gz FTFBOEVUOGKLOD-UHFFFAOYSA-N 0 0 392.503 3.779 50 30 GHEARN Cc1cc(C#N)c(N2CCC[C@H](c3nccn3Cc3cscn3)C2)nc1C ZINC000095525449 136181509 /nfs/dbraw/zinc/18/15/09/136181509.db2.gz OKEQDLJETBVXGE-INIZCTEOSA-N 0 0 378.505 3.655 50 30 GHEARN C[C@@H]1CCC[C@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 ZINC000170629593 533896705 /nfs/dbraw/zinc/89/67/05/533896705.db2.gz DQFCDSFMHQJUJW-DIFFPNOSSA-N 0 0 378.354 3.958 50 30 GHEARN Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1 ZINC000004525632 533914476 /nfs/dbraw/zinc/91/44/76/533914476.db2.gz GORCEZFKALAXDU-JHUUHBRDSA-N 0 0 387.435 3.995 50 30 GHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(F)cc2)cc1OC ZINC000065331452 518328653 /nfs/dbraw/zinc/32/86/53/518328653.db2.gz PSHSZVNRKYDJJC-KRWDZBQOSA-N 0 0 391.402 3.506 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc(NC(=O)c2ccccc2)c1 ZINC000004724236 518463468 /nfs/dbraw/zinc/46/34/68/518463468.db2.gz ZEIRSHLVEUPMOK-XQNSMLJCSA-N 0 0 393.468 3.641 50 30 GHEARN C=CCCC(=O)NCCc1nnc(SCC(=C)Cl)n1-c1ccc(F)cc1 ZINC000014994852 518694393 /nfs/dbraw/zinc/69/43/93/518694393.db2.gz ALNKIPMDINWYJQ-UHFFFAOYSA-N 0 0 394.903 3.876 50 30 GHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(C)cc1 ZINC000036000617 518761315 /nfs/dbraw/zinc/76/13/15/518761315.db2.gz GUHFARLOGWOLPZ-UHFFFAOYSA-N 0 0 396.487 3.638 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1cccc(OC)c1 ZINC000004943641 518796049 /nfs/dbraw/zinc/79/60/49/518796049.db2.gz PQVCMYHYVJEKIV-UHFFFAOYSA-N 0 0 393.443 3.647 50 30 GHEARN C=CCN(Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)Cc1ccc(OC)cc1 ZINC000054272713 518797813 /nfs/dbraw/zinc/79/78/13/518797813.db2.gz OBNJPSOBWJFLJY-UHFFFAOYSA-N 0 0 380.404 3.842 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(C)[nH]c(C(C)=O)c1C ZINC000055271041 518798585 /nfs/dbraw/zinc/79/85/85/518798585.db2.gz AIWSDTXEMDOHEF-UHFFFAOYSA-N 0 0 378.432 3.713 50 30 GHEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000001076810 518844751 /nfs/dbraw/zinc/84/47/51/518844751.db2.gz FNNDYLJDBBDCNQ-QGZVFWFLSA-N 0 0 392.274 3.504 50 30 GHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2)CC1 ZINC000033274703 518884977 /nfs/dbraw/zinc/88/49/77/518884977.db2.gz UEWCQAAVSMMIDB-UHFFFAOYSA-N 0 0 398.528 3.774 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000096450163 519017174 /nfs/dbraw/zinc/01/71/74/519017174.db2.gz ZZTZREOFIYHOCK-HMWXGYMHSA-N 0 0 376.412 3.707 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)c3cccc(F)c3)n2)n[nH]c1=S ZINC000012823864 519194527 /nfs/dbraw/zinc/19/45/27/519194527.db2.gz REHZEYZEABAYQT-UHFFFAOYSA-N 0 0 375.454 3.565 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nnc1-c1cccnc1 ZINC000103343224 519209636 /nfs/dbraw/zinc/20/96/36/519209636.db2.gz GHJUTGZZZGEPNL-YQQAZPJKSA-N 0 0 385.537 3.559 50 30 GHEARN CC(=O)Nc1cccc(C(=O)/C=C/c2c(C)nn3c2nccc3C(F)(F)F)c1 ZINC000013004063 519735711 /nfs/dbraw/zinc/73/57/11/519735711.db2.gz JKMLMXWGOBYLBA-VOTSOKGWSA-N 0 0 388.349 3.911 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1 ZINC000057531518 519759430 /nfs/dbraw/zinc/75/94/30/519759430.db2.gz GVOUDAHRNIJOCW-LJQANCHMSA-N 0 0 398.484 3.631 50 30 GHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 ZINC000019928495 520253319 /nfs/dbraw/zinc/25/33/19/520253319.db2.gz XYVZZLHPGIJLOO-FQEVSTJZSA-N 0 0 398.503 3.655 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC ZINC000019315151 520505775 /nfs/dbraw/zinc/50/57/75/520505775.db2.gz GWXKVZDGZOFZDJ-IBGZPJMESA-N 0 0 385.460 3.625 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cccnc2)C1=O ZINC000004608503 520535505 /nfs/dbraw/zinc/53/55/05/520535505.db2.gz VSESRUQHJCSXPN-GDNBJRDFSA-N 0 0 397.412 3.533 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc(OC)c2O)C1=O ZINC000004608173 520539213 /nfs/dbraw/zinc/53/92/13/520539213.db2.gz CWJWOFKYEBLZAO-VBKFSLOCSA-N 0 0 397.452 3.944 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000005062180 520558943 /nfs/dbraw/zinc/55/89/43/520558943.db2.gz YLELBMYXJSIHKE-GOSISDBHSA-N 0 0 380.400 3.973 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C\c1cccc(OC(=O)N3CCOCC3)c1)C2=O ZINC000004478789 521293233 /nfs/dbraw/zinc/29/32/33/521293233.db2.gz SRZSTHLQUFITAE-MOSHPQCFSA-N 0 0 395.411 3.533 50 30 GHEARN CCN1C(=O)/C(=C\c2cccs2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000105747206 521517149 /nfs/dbraw/zinc/51/71/49/521517149.db2.gz HYCFNKMHCQYCBC-KCWKZLLFSA-N 0 0 392.527 3.738 50 30 GHEARN CN(CCN(C)/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1O ZINC000002901199 522807276 /nfs/dbraw/zinc/80/72/76/522807276.db2.gz RYIZKVFEQNDYQA-XHQRYOPUSA-N 0 0 395.290 3.636 50 30 GHEARN COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 ZINC000001436655 522892270 /nfs/dbraw/zinc/89/22/70/522892270.db2.gz SFZMBCNQVCCUET-LJQANCHMSA-N 0 0 392.430 3.780 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000036257180 522896997 /nfs/dbraw/zinc/89/69/97/522896997.db2.gz DAOQRBWODLJFKS-CXUHLZMHSA-N 0 0 399.399 3.708 50 30 GHEARN COc1ccc(-c2nnc(S/C(=N/Nc3ccc(C)cc3)C(C)=O)n2C)cc1 ZINC000001297413 523257437 /nfs/dbraw/zinc/25/74/37/523257437.db2.gz BYDMGZKSFHQOHZ-FCDQGJHFSA-N 0 0 395.488 3.906 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000035443273 523276915 /nfs/dbraw/zinc/27/69/15/523276915.db2.gz VBBWUPZYJNTTKO-LUTRRODMSA-N 0 0 395.430 3.840 50 30 GHEARN COc1ccc(CN=Nc2ncc(-c3ccc([N+](=O)[O-])cc3)cn2)cc1OC ZINC000036020656 523460462 /nfs/dbraw/zinc/46/04/62/523460462.db2.gz PAGUJAJYOMGUMM-YVNNLAQVSA-N 0 0 379.376 3.515 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(C(C)(C)C)cc2)cc1F ZINC000016741706 523571689 /nfs/dbraw/zinc/57/16/89/523571689.db2.gz FHQXGGUKIBWYTL-SFHVURJKSA-N 0 0 383.419 3.998 50 30 GHEARN CC[C@@]12OC(=N)[C@@](C#N)([C@@H]1C)C(C#N)(C#N)[C@H](c1ccc(Br)cc1)O2 ZINC000229968626 523748268 /nfs/dbraw/zinc/74/82/68/523748268.db2.gz PJDMWSIYHHJOAQ-MNKNLDABSA-N 0 0 399.248 3.814 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102799333 523789539 /nfs/dbraw/zinc/78/95/39/523789539.db2.gz ODLXFDZFCDNXJH-WOOAAIBNSA-N 0 0 383.444 3.780 50 30 GHEARN CNC(=O)O[C@H]1C=CC(=O)[C@](C)(C2c3ccccc3CCc3ccccc32)O1 ZINC000071769418 524080295 /nfs/dbraw/zinc/08/02/95/524080295.db2.gz KMYOAEZBRNOQEI-NFBKMPQASA-N 0 0 377.440 3.513 50 30 GHEARN C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000004812597 524105686 /nfs/dbraw/zinc/10/56/86/524105686.db2.gz QNNXJGVOSXPZJY-FUHWJXTLSA-N 0 0 391.519 3.922 50 30 GHEARN Cc1ccccc1C(=O)O/N=C/c1c2ccccc2n(C)c1N1CCOCC1 ZINC000001389821 525066199 /nfs/dbraw/zinc/06/61/99/525066199.db2.gz RLVILEVPFWWDKZ-HZHRSRAPSA-N 0 0 377.444 3.514 50 30 GHEARN COc1ccc2c(c1)c(/C=C1\Oc3c(ccc([O-])c3C[NH+](C)C)C1=O)cn2C ZINC000028182519 525599587 /nfs/dbraw/zinc/59/95/87/525599587.db2.gz KNOHSJZKBFUZQM-UKWGHVSLSA-N 0 0 378.428 3.570 50 30 GHEARN COc1ccc2c(c1C)CCC/C2=N/OC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000004359574 525608778 /nfs/dbraw/zinc/60/87/78/525608778.db2.gz RODYZFXJOWTGBH-PGMHBOJBSA-N 0 0 384.388 3.818 50 30 GHEARN COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000005155852 525762066 /nfs/dbraw/zinc/76/20/66/525762066.db2.gz MJBVTROWZMAGTE-MDWZMJQESA-N 0 0 385.485 3.766 50 30 GHEARN COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)c1OC ZINC000007712701 525763694 /nfs/dbraw/zinc/76/36/94/525763694.db2.gz YKJWOTKVDZDFEK-JLHYYAGUSA-N 0 0 395.455 3.601 50 30 GHEARN C[C@@H](OC(=O)c1ccc(COc2ccccc2)o1)C(=O)NC1(C#N)CCCCC1 ZINC000010563462 525894333 /nfs/dbraw/zinc/89/43/33/525894333.db2.gz CFCPODTZVOTGQA-MRXNPFEDSA-N 0 0 396.443 3.747 50 30 GHEARN Cc1cn2c(/C=C/C(=O)c3ccc(N4CCOCC4)c(F)c3)c(C)nc2s1 ZINC000032853617 525913046 /nfs/dbraw/zinc/91/30/46/525913046.db2.gz XMDIEDQDISWRAK-AATRIKPKSA-N 0 0 385.464 3.884 50 30 GHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C\C(=O)c1cc2ccccc2o1 ZINC000096843588 526302977 /nfs/dbraw/zinc/30/29/77/526302977.db2.gz IAOXFMSUNWYDBU-XITLMJRVSA-N 0 0 384.457 3.502 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1cc2ccccc2o1 ZINC000002259696 526415636 /nfs/dbraw/zinc/41/56/36/526415636.db2.gz ZUCZAINLLDMSCJ-UHFFFAOYSA-N 0 0 391.408 3.830 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])cc1 ZINC000002827428 526415911 /nfs/dbraw/zinc/41/59/11/526415911.db2.gz DXXNLIGBDXLJPO-UHFFFAOYSA-N 0 0 395.396 3.597 50 30 GHEARN C=C(C)Cn1c2sc3c(c2c2nc(-c4cccnc4)nn2c1=O)CCCC3 ZINC000013691439 526740632 /nfs/dbraw/zinc/74/06/32/526740632.db2.gz OQBSAYNAPZLWCH-UHFFFAOYSA-N 0 0 377.473 3.623 50 30 GHEARN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000241776903 526800603 /nfs/dbraw/zinc/80/06/03/526800603.db2.gz RTLGDWBESDTLFE-KNBMTAEXSA-N 0 0 387.480 3.542 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001122553 526824582 /nfs/dbraw/zinc/82/45/82/526824582.db2.gz GBEULWOVSPVKMA-QGZVFWFLSA-N 0 0 394.339 3.559 50 30 GHEARN Cc1onc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O/N=C(\C#N)c1ccccc1 ZINC000001042502 526843685 /nfs/dbraw/zinc/84/36/85/526843685.db2.gz HPHGOSZNUWORJK-LTGZKZEYSA-N 0 0 376.328 3.643 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000102510723 526955028 /nfs/dbraw/zinc/95/50/28/526955028.db2.gz DTLJYAIQAQEZCC-GHNGSUTGSA-N 0 0 394.427 3.904 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102864604 526955806 /nfs/dbraw/zinc/95/58/06/526955806.db2.gz GWVGACKLZAIHMK-YDJIHCHBSA-N 0 0 388.398 3.843 50 30 GHEARN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/c1ccccc1OC ZINC000096936300 528954003 /nfs/dbraw/zinc/95/40/03/528954003.db2.gz MSVIJWXBWHBVFS-QCLNCQLRSA-N 0 0 397.500 3.984 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(C)c(C)c2)c1 ZINC000046129710 570210981 /nfs/dbraw/zinc/21/09/81/570210981.db2.gz FRGWPXSLWHWIDC-HXUWFJFHSA-N 0 0 381.476 3.689 50 30 GHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1)NC[C@H]1CCCO1 ZINC000046129833 570211022 /nfs/dbraw/zinc/21/10/22/570211022.db2.gz YRPXJLSNXBPKGK-MRXNPFEDSA-N 0 0 387.867 3.726 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(OC)c2)cc1 ZINC000046129608 570211165 /nfs/dbraw/zinc/21/11/65/570211165.db2.gz CFKWPYCWZMLRMR-HXUWFJFHSA-N 0 0 381.476 3.635 50 30 GHEARN CN(c1ccsc1C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccccc1 ZINC000048986820 570256389 /nfs/dbraw/zinc/25/63/89/570256389.db2.gz UHOIASCBXMAZNY-UHFFFAOYSA-N 0 0 397.481 3.697 50 30 GHEARN CSc1nc2sc3c(c2c(N=NCc2ccc(F)cc2)n1)CCN(C)C3 ZINC000020814298 570281547 /nfs/dbraw/zinc/28/15/47/570281547.db2.gz QXEJSVXQQOGYTN-AWQFTUOYSA-N 0 0 387.509 3.986 50 30 GHEARN CCOC(=O)NC(NCCc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000020840735 570281934 /nfs/dbraw/zinc/28/19/34/570281934.db2.gz DYXUNJFAPVYAGF-UHFFFAOYSA-N 0 0 376.272 3.525 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002775497 570300613 /nfs/dbraw/zinc/30/06/13/570300613.db2.gz GZGNQXXAJIWPBX-IBGZPJMESA-N 0 0 384.432 3.906 50 30 GHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(c2ccc(C)cc2)C(C)=C1C(C)=O ZINC000002872390 570313771 /nfs/dbraw/zinc/31/37/71/570313771.db2.gz LYHMXUGHUFYTPP-IBGZPJMESA-N 0 0 396.409 3.812 50 30 GHEARN CC(C)(C)c1nn2cnnc2n(/N=C/c2c3ccccc3cc3ccccc32)c1=O ZINC000004279713 570365409 /nfs/dbraw/zinc/36/54/09/570365409.db2.gz ABJYAACAJZVFFF-DHRITJCHSA-N 0 0 396.454 3.772 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000004339372 570369305 /nfs/dbraw/zinc/36/93/05/570369305.db2.gz HZEQUDKUOVXHIW-GTQIFZCBSA-N 0 0 393.390 3.575 50 30 GHEARN CCOc1cc([C@H]2C3C(=O)CCCC3=Nc3nc(SCC)nn32)ccc1O ZINC000004436199 570375426 /nfs/dbraw/zinc/37/54/26/570375426.db2.gz VOBISNPYPAXKHN-KRWDZBQOSA-N 0 0 386.477 3.516 50 30 GHEARN Cc1ccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3)C2=O)cc1 ZINC000004577809 570385754 /nfs/dbraw/zinc/38/57/54/570385754.db2.gz IHILDJFAXCSOMP-ROMGYVFFSA-N 0 0 384.439 3.797 50 30 GHEARN CC1=CC(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C)C1=O ZINC000101028282 570416452 /nfs/dbraw/zinc/41/64/52/570416452.db2.gz RUAFNDYYSNQGJI-XTQSDGFTSA-N 0 0 378.453 3.738 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1 ZINC000004914015 570417621 /nfs/dbraw/zinc/41/76/21/570417621.db2.gz KTZYEMSZQAOTPZ-DOMZBBRYSA-N 0 0 383.469 3.770 50 30 GHEARN C=C[C@H](C)N1C(=O)S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000033788713 570417752 /nfs/dbraw/zinc/41/77/52/570417752.db2.gz BCLZFJPPWFJRDZ-FHXOWUIVSA-N 0 0 388.489 3.915 50 30 GHEARN CCOc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(C#N)cc3)nc21 ZINC000005115607 570419919 /nfs/dbraw/zinc/41/99/19/570419919.db2.gz YLRBBISBFNCKPU-UHFFFAOYSA-N 0 0 394.500 3.775 50 30 GHEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(OC)cc2)cc1 ZINC000239248106 570428604 /nfs/dbraw/zinc/42/86/04/570428604.db2.gz YBOXXXHKWXQAMZ-UHFFFAOYSA-N 0 0 381.505 3.971 50 30 GHEARN N#Cc1nc(COc2ccccc2F)oc1N1CCN(Cc2ccccc2)CC1 ZINC000054061547 570438317 /nfs/dbraw/zinc/43/83/17/570438317.db2.gz DWJPWZHHIXPTIW-UHFFFAOYSA-N 0 0 392.434 3.587 50 30 GHEARN COc1cc(CN=NC(=S)NCc2ccccc2)cc(Br)c1O ZINC000011903695 570445425 /nfs/dbraw/zinc/44/54/25/570445425.db2.gz GMLMIEKKSZCQOS-VXLYETTFSA-N 0 0 394.294 3.573 50 30 GHEARN N#Cc1cccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 ZINC000006549889 570472941 /nfs/dbraw/zinc/47/29/41/570472941.db2.gz IPWBAEKHTHCZBW-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN CN(C)c1ccc([C@@H]2c3c(=O)[nH]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006693408 570538149 /nfs/dbraw/zinc/53/81/49/570538149.db2.gz FSKHQWDUHLJRIT-HNNXBMFYSA-N 0 0 396.516 3.699 50 30 GHEARN COc1ccccc1[C@@H]1N=C(Nc2cccc(C)c2)Nc2nc(C)cc(=O)n21 ZINC000008741211 570538853 /nfs/dbraw/zinc/53/88/53/570538853.db2.gz CLQRXHJCCVPROQ-LJQANCHMSA-N 0 0 375.432 3.825 50 30 GHEARN CCCCN1C(C(=O)c2ccccc2)=C(OC(C)=O)c2ccccc2S1(=O)=O ZINC000006748140 570566378 /nfs/dbraw/zinc/56/63/78/570566378.db2.gz MYTKUIALGFSFCU-UHFFFAOYSA-N 0 0 399.468 3.606 50 30 GHEARN CCc1nc(-c2ccc(-n3cc(C(=O)Nc4cccc(C#N)c4)c(C)n3)cc2)no1 ZINC000032999157 570589650 /nfs/dbraw/zinc/58/96/50/570589650.db2.gz RIRLIKRCWYGYOW-UHFFFAOYSA-N 0 0 398.426 3.917 50 30 GHEARN COc1ccc(C)cc1N1C[C@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O ZINC000006851837 570648527 /nfs/dbraw/zinc/64/85/27/570648527.db2.gz IZKAOAQEANJMJF-CQSZACIVSA-N 0 0 383.835 3.520 50 30 GHEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCOCC4)o3)o2)c1 ZINC000033027107 570662864 /nfs/dbraw/zinc/66/28/64/570662864.db2.gz DFFCWHZRANWHKA-UHFFFAOYSA-N 0 0 379.416 3.839 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3ccc(O)cc3)C12 ZINC000012409601 570663257 /nfs/dbraw/zinc/66/32/57/570663257.db2.gz DIEFAULJNDTFRJ-GTNSWQLSSA-N 0 0 380.429 3.816 50 30 GHEARN O=C1CS/C(=N\N=C\c2ccc(OCc3c(F)cccc3Cl)cc2)N1 ZINC000005630760 570677328 /nfs/dbraw/zinc/67/73/28/570677328.db2.gz WTBPTNYOMQCAGG-DNTJNYDQSA-N 0 0 377.828 3.611 50 30 GHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000033039559 570678089 /nfs/dbraw/zinc/67/80/89/570678089.db2.gz QOVJSXOYYITZMU-MRXNPFEDSA-N 0 0 386.455 3.609 50 30 GHEARN N#CC1CCN(C(=O)NCC2(c3ccc(Br)cc3)CCC2)CC1 ZINC000057994668 570705803 /nfs/dbraw/zinc/70/58/03/570705803.db2.gz PRQFMASTHMSYSY-UHFFFAOYSA-N 0 0 376.298 3.816 50 30 GHEARN Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc21 ZINC000004384812 570725587 /nfs/dbraw/zinc/72/55/87/570725587.db2.gz REFRXJLVZLYWFD-QGZVFWFLSA-N 0 0 392.418 3.670 50 30 GHEARN N#CCCN(C(=O)CSc1nnc(CC2CCCC2)[nH]1)c1ccc(F)cc1 ZINC000012971742 570733153 /nfs/dbraw/zinc/73/31/53/570733153.db2.gz VUGMASOVRGKCKS-UHFFFAOYSA-N 0 0 387.484 3.715 50 30 GHEARN C[C@@H](Nc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccccc1 ZINC000036627616 570765664 /nfs/dbraw/zinc/76/56/64/570765664.db2.gz FXDAGRUCOJHJDN-CQSZACIVSA-N 0 0 396.472 3.637 50 30 GHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@@]12CCN(C(=O)Cc1cccs1)C2 ZINC000065265949 570769002 /nfs/dbraw/zinc/76/90/02/570769002.db2.gz CGMNLNLZJUBWKQ-JOCHJYFZSA-N 0 0 396.560 3.674 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005691042 570812737 /nfs/dbraw/zinc/81/27/37/570812737.db2.gz IMOZVVRFTGLEME-YJBOKZPZSA-N 0 0 383.469 3.814 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000006009080 570813871 /nfs/dbraw/zinc/81/38/71/570813871.db2.gz MSUHZZIRIIPFGJ-MRXNPFEDSA-N 0 0 395.484 3.621 50 30 GHEARN Cc1c(C(=O)OCc2cccc(C#N)c2)cnn1-c1ccc(C(F)(F)F)cn1 ZINC000012514124 570824735 /nfs/dbraw/zinc/82/47/35/570824735.db2.gz MJNSKDXTNBUJIR-UHFFFAOYSA-N 0 0 386.333 3.823 50 30 GHEARN COc1ccc2cc(CN(C)C(=O)COC(=O)c3cccc(C#N)c3)ccc2c1 ZINC000007329150 570830069 /nfs/dbraw/zinc/83/00/69/570830069.db2.gz FVSMAKGQFFBHKV-UHFFFAOYSA-N 0 0 388.423 3.535 50 30 GHEARN COC(=O)C(C(=O)CSc1c(F)cc(F)cc1F)=C1Nc2ccccc2N1 ZINC000102141193 570842119 /nfs/dbraw/zinc/84/21/19/570842119.db2.gz PUJYJTZSTCTTMU-UHFFFAOYSA-N 0 0 394.374 3.687 50 30 GHEARN Cc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000004704184 570842807 /nfs/dbraw/zinc/84/28/07/570842807.db2.gz KXXUGLSQAKSEHW-HXUWFJFHSA-N 0 0 384.443 3.694 50 30 GHEARN Cc1nc2sc(C(=O)Nc3cc4c(cc3C#N)OCO4)c(N)c2c(C)c1C ZINC000004708457 570855418 /nfs/dbraw/zinc/85/54/18/570855418.db2.gz QKFVFMVGWWYUOE-UHFFFAOYSA-N 0 0 380.429 3.656 50 30 GHEARN COc1ccccc1N1CCC[C@H](Nc2nc(C(F)(F)F)ccc2C#N)C1=O ZINC000170631096 570884171 /nfs/dbraw/zinc/88/41/71/570884171.db2.gz RDMYDGKLMYOQEE-ZDUSSCGKSA-N 0 0 390.365 3.588 50 30 GHEARN CSCCN1CCN(C(=O)c2ccc(-c3ccc(C#N)cc3C)cc2)CC1 ZINC000584901536 570893128 /nfs/dbraw/zinc/89/31/28/570893128.db2.gz NXMLHJCVWCHODI-UHFFFAOYSA-N 0 0 379.529 3.655 50 30 GHEARN Cc1cc(C)n2nc(CCCNC(=O)c3csc4c3CCCC4)c(C#N)c2n1 ZINC000032913232 570917403 /nfs/dbraw/zinc/91/74/03/570917403.db2.gz WDFWSSKHJHSUAW-UHFFFAOYSA-N 0 0 393.516 3.521 50 30 GHEARN O=c1c(Br)c(NN=Cc2ccccc2F)cnn1-c1ccccc1 ZINC000004749585 570924619 /nfs/dbraw/zinc/92/46/19/570924619.db2.gz POGXJRXBYIAAJC-KEBDBYFISA-N 0 0 387.212 3.580 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(C)c1 ZINC000001274522 570952764 /nfs/dbraw/zinc/95/27/64/570952764.db2.gz NDKRISOEDOWGCA-UHFFFAOYSA-N 0 0 381.457 3.826 50 30 GHEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000252444156 570957113 /nfs/dbraw/zinc/95/71/13/570957113.db2.gz GPBCETUJPBBRPG-PBHICJAKSA-N 0 0 397.500 3.945 50 30 GHEARN CCCCNC(=O)c1c(N)n(N=Cc2ccccc2)c2nc3ccccc3nc21 ZINC000252452635 570958793 /nfs/dbraw/zinc/95/87/93/570958793.db2.gz SNDQCKGYXJMZEP-UHFFFAOYSA-N 0 0 386.459 3.579 50 30 GHEARN O=[N+]([O-])c1ccc(C=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1 ZINC000252461099 570960548 /nfs/dbraw/zinc/96/05/48/570960548.db2.gz KLWOPKUHQXGYOU-UHFFFAOYSA-N 0 0 393.490 3.972 50 30 GHEARN CCNC(=S)N/N=C/c1c(OC(=O)c2ccccc2)ccc2ccccc21 ZINC000002521680 570965912 /nfs/dbraw/zinc/96/59/12/570965912.db2.gz JEMWMMBEPVXXSH-OEAKJJBVSA-N 0 0 377.469 3.877 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4ccc(F)cc4)o3)CC2)cc1 ZINC000012781015 571034752 /nfs/dbraw/zinc/03/47/52/571034752.db2.gz LXNHJRNUHLFVIB-UHFFFAOYSA-N 0 0 389.430 3.915 50 30 GHEARN COC1(OC)c2cc(Br)ccc2O[C@@H](c2ccccc2)C1=NO ZINC000252624432 571038158 /nfs/dbraw/zinc/03/81/58/571038158.db2.gz PNUSAESDTRDYAS-HNNXBMFYSA-N 0 0 378.222 3.859 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nccs1 ZINC000004842734 571042741 /nfs/dbraw/zinc/04/27/41/571042741.db2.gz UYIAKSKNXMCRRO-CYBMUJFWSA-N 0 0 385.518 3.631 50 30 GHEARN N#C[C@@]1(c2ccccn2)CCCN(C(=O)N[C@@H](CCc2ccccc2)C(F)F)C1 ZINC000888100218 842521044 /nfs/dbraw/zinc/52/10/44/842521044.db2.gz XIVADRGYKJUDGW-AVRDEDQJSA-N 0 0 398.457 3.915 50 30 GHEARN N#C[C@]1(c2ccccn2)CCCN(C(=O)N[C@H](CCc2ccccc2)C(F)F)C1 ZINC000888100222 842521114 /nfs/dbraw/zinc/52/11/14/842521114.db2.gz XIVADRGYKJUDGW-XMSQKQJNSA-N 0 0 398.457 3.915 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)CSc1ccc(NC(C)=O)cc1 ZINC000002661980 861493491 /nfs/dbraw/zinc/49/34/91/861493491.db2.gz VVJABMYNTZNDNH-UHFFFAOYSA-N 0 0 383.473 3.693 50 30 GHEARN Cc1c(C#N)c(NC(=O)[C@H](C)n2ncc(Cl)c2C)sc1C(=O)OC(C)C ZINC000002782561 846237871 /nfs/dbraw/zinc/23/78/71/846237871.db2.gz XMIZBDPOPCRMBK-NSHDSACASA-N 0 0 394.884 3.851 50 30 GHEARN C[C@@H](/N=C1\SCCN1C(=O)c1cc(=O)[nH]c2ccccc21)c1ccccc1 ZINC000016045245 847193179 /nfs/dbraw/zinc/19/31/79/847193179.db2.gz DRQOFZZSIOAHNH-NAJQJYEQSA-N 0 0 377.469 3.834 50 30 GHEARN COC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C#N)c1C ZINC000002998866 862090751 /nfs/dbraw/zinc/09/07/51/862090751.db2.gz KOTKFTWQPUDGNZ-UHFFFAOYSA-N 0 0 379.781 3.529 50 30 GHEARN CCOc1ncccc1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000003359028 862363994 /nfs/dbraw/zinc/36/39/94/862363994.db2.gz VXOQWNQSFKFGRX-UHFFFAOYSA-N 0 0 397.485 3.748 50 30 GHEARN Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nncs2)c1C#N ZINC000008528650 856248836 /nfs/dbraw/zinc/24/88/36/856248836.db2.gz IQMVBWQLINJITC-UHFFFAOYSA-N 0 0 387.465 3.687 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)NCc2cccs2)nc2ccsc2c1=O ZINC000008935516 856661700 /nfs/dbraw/zinc/66/17/00/856661700.db2.gz CMMCCIRYOZIIKF-NSHDSACASA-N 0 0 391.543 3.503 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3ccc(C)cc3)ccc2OCC(C)(C)C1=O ZINC000008959620 856674663 /nfs/dbraw/zinc/67/46/63/856674663.db2.gz KQWPLRFEOGEHMT-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN C=CCCO[C@@H](C)C(=O)N1CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000066319814 862960826 /nfs/dbraw/zinc/96/08/26/862960826.db2.gz MEMRTZIWYVZAMA-ZWKOTPCHSA-N 0 0 382.545 3.852 50 30 GHEARN O=C(Cn1ccc2cc(Br)ccc21)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095479103 860600404 /nfs/dbraw/zinc/60/04/04/860600404.db2.gz AOQNCTXMUDPWBG-CYBMUJFWSA-N 0 0 390.241 3.662 50 30 GHEARN COc1cccc(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cccc(OC)c2O)c1O ZINC000096564705 860984262 /nfs/dbraw/zinc/98/42/62/860984262.db2.gz ZKNAXCMGWQHLTL-JEDKHAKGSA-N 0 0 382.460 3.964 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC([C@@H](O)c2ccccn2)CC1 ZINC000827908319 865141050 /nfs/dbraw/zinc/14/10/50/865141050.db2.gz DXDWCGFWOBFFGH-XMMPIXPASA-N 0 0 390.483 3.560 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1 ZINC000581805648 870026619 /nfs/dbraw/zinc/02/66/19/870026619.db2.gz RUGOBNVBVQIIMA-UHFFFAOYSA-N 0 0 387.483 3.545 50 30 GHEARN CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F ZINC000002228478 871299400 /nfs/dbraw/zinc/29/94/00/871299400.db2.gz KOWJQOYLMHWFCV-UHFFFAOYSA-N 0 0 376.204 3.562 50 30 GHEARN CCc1c(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)cnn1CC(C)C ZINC000599760995 871822932 /nfs/dbraw/zinc/82/29/32/871822932.db2.gz URLRAQYHJKHQJX-UHFFFAOYSA-N 0 0 395.507 3.801 50 30 GHEARN N#Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)c([N+](=O)[O-])c1 ZINC000012374519 898904537 /nfs/dbraw/zinc/90/45/37/898904537.db2.gz PWOLCELAAVSXLD-IAGOWNOFSA-N 0 0 391.383 3.938 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1ccc(Br)cc1 ZINC000005958661 903742910 /nfs/dbraw/zinc/74/29/10/903742910.db2.gz QJYMKROOSYRHHH-ZZXKWVIFSA-N 0 0 391.246 3.577 50 30 GHEARN O=C(CON=Cc1ccc(OCc2ccccc2)cc1)NCc1cccs1 ZINC000254605420 916848926 /nfs/dbraw/zinc/84/89/26/916848926.db2.gz BTEGGMQGAAMIKK-UHFFFAOYSA-N 0 0 380.469 3.994 50 30 GHEARN Cc1ccc(/C=C2/CN(CC(=O)N(C)C)C/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000097053683 231002168 /nfs/dbraw/zinc/00/21/68/231002168.db2.gz UQRRDYKQWHVRSU-SJZPPUTKSA-N 0 0 388.511 3.743 50 30 GHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000005242770 209122491 /nfs/dbraw/zinc/12/24/91/209122491.db2.gz RBWAFQZZXGUOGM-SXGWCWSVSA-N 0 0 399.399 3.708 50 30 GHEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004684730 206227318 /nfs/dbraw/zinc/22/73/18/206227318.db2.gz KJUNSZPXAKEHHS-IBGZPJMESA-N 0 0 390.399 3.963 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(F)c1 ZINC000006670462 206230438 /nfs/dbraw/zinc/23/04/38/206230438.db2.gz BJFLAQHZYGWDDA-UHFFFAOYSA-N 0 0 397.406 3.721 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)N(c3ccc(C)cc3)C3=C2C(=O)OC3)cc1 ZINC000035143177 206256645 /nfs/dbraw/zinc/25/66/45/206256645.db2.gz XMUCEXXDONBHDD-LJQANCHMSA-N 0 0 375.424 3.891 50 30 GHEARN C#CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1cccc(Br)c1 ZINC000032934573 206257684 /nfs/dbraw/zinc/25/76/84/206257684.db2.gz CWFYAEUNXCGFNC-GOSISDBHSA-N 0 0 390.302 3.761 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)[N-]C2=O)cc(OCC)c1OCc1ccccc1 ZINC000001408275 206248173 /nfs/dbraw/zinc/24/81/73/206248173.db2.gz XPDHSYAXXGVTTQ-LDADJPATSA-N 0 0 378.428 3.573 50 30 GHEARN C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000002082122 206248250 /nfs/dbraw/zinc/24/82/50/206248250.db2.gz VOADVRFDQJRGNR-NRFANRHFSA-N 0 0 392.455 3.965 50 30 GHEARN C=CCOn1c(=O)c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc21 ZINC000001815321 206248464 /nfs/dbraw/zinc/24/84/64/206248464.db2.gz RTXKSBPDRHUFDJ-UHFFFAOYSA-N 0 0 386.407 3.709 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C1=O ZINC000001167715 206249154 /nfs/dbraw/zinc/24/91/54/206249154.db2.gz LYYZWFPXEADCLH-MHWRWJLKSA-N 0 0 384.369 3.533 50 30 GHEARN O=C1c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2O/C1=C\c1ccncc1 ZINC000005370534 206293728 /nfs/dbraw/zinc/29/37/28/206293728.db2.gz YOZNQAPVJOCPOC-ODLFYWEKSA-N 0 0 397.383 3.605 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1 ZINC000000662505 206313942 /nfs/dbraw/zinc/31/39/42/206313942.db2.gz RGJUWTGMWNLJRG-MRXNPFEDSA-N 0 0 391.414 3.844 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1 ZINC000000868601 206329596 /nfs/dbraw/zinc/32/95/96/206329596.db2.gz JICIOXUSRQHABY-SLNYWTKHSA-N 0 0 383.473 3.675 50 30 GHEARN Oc1ccc(Br)cc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000000945582 206336836 /nfs/dbraw/zinc/33/68/36/206336836.db2.gz FMEGNWHPMLOVAM-UDWIEESQSA-N 0 0 394.700 3.964 50 30 GHEARN COc1ccc(/C=C2\N=C(c3ccccc3)N(/N=C/c3cccnc3)C2=O)cc1 ZINC000001036471 206344483 /nfs/dbraw/zinc/34/44/83/206344483.db2.gz QPKAZTZZIJNHGP-NFZXXJEJSA-N 0 0 382.423 3.754 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccco1 ZINC000001129818 206357795 /nfs/dbraw/zinc/35/77/95/206357795.db2.gz AMKHSLABELVSIU-QKKBWIMNSA-N 0 0 381.403 3.953 50 30 GHEARN COc1ccc(NC=C2C(=O)CC(c3ccc(OC)c(OC)c3)CC2=O)cc1 ZINC000001308300 206372341 /nfs/dbraw/zinc/37/23/41/206372341.db2.gz GOWDQOLGXUWXGP-UHFFFAOYSA-N 0 0 381.428 3.724 50 30 GHEARN C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cs1 ZINC000010136613 206374032 /nfs/dbraw/zinc/37/40/32/206374032.db2.gz GCGNAHYXWMQHNQ-JTQLQIEISA-N 0 0 399.394 3.944 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc21 ZINC000002057131 206396732 /nfs/dbraw/zinc/39/67/32/206396732.db2.gz HUUFUAJGOULUSQ-JOCHJYFZSA-N 0 0 391.467 3.997 50 30 GHEARN CN1c2ccsc2C(NNc2ccc(Cl)c(Cl)c2)=CS1(=O)=O ZINC000004013707 206498628 /nfs/dbraw/zinc/49/86/28/206498628.db2.gz VVJBYHSTNSKTHW-GZTJUZNOSA-N 0 0 376.290 3.651 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(C)c1 ZINC000004663805 206539021 /nfs/dbraw/zinc/53/90/21/206539021.db2.gz MEWXSJQHTOBADI-LJQANCHMSA-N 0 0 375.424 3.745 50 30 GHEARN O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)N1CCCCCC1 ZINC000005750252 206627783 /nfs/dbraw/zinc/62/77/83/206627783.db2.gz IXJRHGMGVJTKKT-KGENOOAVSA-N 0 0 386.473 3.731 50 30 GHEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cc3ccccc3nc2Cl)C1=O ZINC000006647638 206659505 /nfs/dbraw/zinc/65/95/05/206659505.db2.gz FPMKVTWFSPWOMI-NRFANRHFSA-N 0 0 390.830 3.727 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3ccc(F)cc3)C12 ZINC000009042414 206773233 /nfs/dbraw/zinc/77/32/33/206773233.db2.gz GGZIOZHHWPZWLN-XCLFUZPHSA-N 0 0 376.391 3.539 50 30 GHEARN CNC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)C[C@@H](C(C)(C)C)CC2 ZINC000009423952 206786143 /nfs/dbraw/zinc/78/61/43/206786143.db2.gz YAMDFHFIAHFGKJ-JTQLQIEISA-N 0 0 385.455 3.961 50 30 GHEARN CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(C)cc1Br ZINC000012951106 206956824 /nfs/dbraw/zinc/95/68/24/206956824.db2.gz GCSWYJYHLBNZEQ-UHFFFAOYSA-N 0 0 396.262 3.796 50 30 GHEARN Cc1cc(C)c(NC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)c(Cl)c1 ZINC000014305481 207019864 /nfs/dbraw/zinc/01/98/64/207019864.db2.gz GXTZKTMNSOMSFY-IUXPMGMMSA-N 0 0 394.924 3.927 50 30 GHEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccn2)c2ccc(Cl)cc2)cc1 ZINC000016294388 207074871 /nfs/dbraw/zinc/07/48/71/207074871.db2.gz LZYMNAKCQIFAMN-UHFFFAOYSA-N 0 0 385.876 3.713 50 30 GHEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000018168451 207094466 /nfs/dbraw/zinc/09/44/66/207094466.db2.gz FBDZXOVOGZIYHZ-HNNXBMFYSA-N 0 0 397.500 3.701 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209004 207095002 /nfs/dbraw/zinc/09/50/02/207095002.db2.gz CHBOKXXLHVQAKQ-URMYYVDKSA-N 0 0 377.391 3.870 50 30 GHEARN COCCNc1nc(Nc2cccc(OC)c2)c(C#N)c2c1COC(C)(C)C2 ZINC000020590456 207205311 /nfs/dbraw/zinc/20/53/11/207205311.db2.gz GZAOTOXPJMGMSM-UHFFFAOYSA-N 0 0 382.464 3.615 50 30 GHEARN OCC#Cc1ccc(CN2CCc3onc(-c4ccc(Cl)cc4)c3C2)cc1 ZINC000067642480 207382141 /nfs/dbraw/zinc/38/21/41/207382141.db2.gz CCHVXROHXRXWAY-UHFFFAOYSA-N 0 0 378.859 3.897 50 30 GHEARN COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C#N)cc3F)n2)cc1 ZINC000064747222 207807034 /nfs/dbraw/zinc/80/70/34/207807034.db2.gz KJFJPOFXFMMBGJ-SFHVURJKSA-N 0 0 392.390 3.733 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100910094 208708625 /nfs/dbraw/zinc/70/86/25/208708625.db2.gz OAWDCBRNOKXWJZ-VZCXRCSSSA-N 0 0 386.860 3.748 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1C ZINC000002860506 208863855 /nfs/dbraw/zinc/86/38/55/208863855.db2.gz NXLRWHYXQHZNIC-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN COc1ccc2oc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)c(C)c2c1 ZINC000007737772 533353446 /nfs/dbraw/zinc/35/34/46/533353446.db2.gz NVOPRPBBLVBHHB-CQSZACIVSA-N 0 0 384.432 3.638 50 30 GHEARN Cc1ccc(NC(=O)N2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1Cl ZINC000089643348 136175704 /nfs/dbraw/zinc/17/57/04/136175704.db2.gz NHYACPKZDZMBRD-UHFFFAOYSA-N 0 0 399.838 3.782 50 30 GHEARN N#Cc1cc2c(nc1N1CCC[C@@H](c3nnc4n3CCCCC4)C1)CCCC2 ZINC000095348647 136177803 /nfs/dbraw/zinc/17/78/03/136177803.db2.gz CVSHCZTUSQOTEP-QGZVFWFLSA-N 0 0 376.508 3.534 50 30 GHEARN COc1ccccc1N1CCN(C(=O)Nc2ccc(C#N)cc2F)CC1(C)C ZINC000096163254 136184875 /nfs/dbraw/zinc/18/48/75/136184875.db2.gz AEMMANGVCLFYLC-UHFFFAOYSA-N 0 0 382.439 3.839 50 30 GHEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@@](C)(C#N)C3)csc2C1 ZINC000426477550 534361898 /nfs/dbraw/zinc/36/18/98/534361898.db2.gz KLMZDKQLXJOECV-NRFANRHFSA-N 0 0 398.532 3.677 50 30 GHEARN C/N=C1\S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1C ZINC000015013249 518574441 /nfs/dbraw/zinc/57/44/41/518574441.db2.gz IVOHQDYMSYDGOA-MNTGGVIJSA-N 0 0 376.279 3.772 50 30 GHEARN C=C(C)c1nc(C#N)c(N=NCc2cc(Br)c(O)c(OC)c2)o1 ZINC000027562501 518649117 /nfs/dbraw/zinc/64/91/17/518649117.db2.gz ZLYCIPFVZSUGAQ-CNHKJKLMSA-N 0 0 377.198 3.502 50 30 GHEARN C=CCN1C(=O)N/C(=C\c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O ZINC000033347509 518838524 /nfs/dbraw/zinc/83/85/24/518838524.db2.gz ABMOQGAFISQPOW-HKLRHMNMSA-N 0 0 379.254 3.705 50 30 GHEARN C=CCNC(=O)[C@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000008271725 518924694 /nfs/dbraw/zinc/92/46/94/518924694.db2.gz PGGIQOYRDHPJCK-LBPRGKRZSA-N 0 0 385.514 3.576 50 30 GHEARN C=CCNC(=O)c1ccccc1NC(=O)/C=C\c1c(Cl)nc2ccccn21 ZINC000096404300 518939880 /nfs/dbraw/zinc/93/98/80/518939880.db2.gz SKTIJYXGRSZVFS-KHPPLWFESA-N 0 0 380.835 3.555 50 30 GHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810919 519031265 /nfs/dbraw/zinc/03/12/65/519031265.db2.gz JISPTKAPYXDRPI-HXOBKFHXSA-N 0 0 399.535 3.778 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccoc1C ZINC000003352608 519217712 /nfs/dbraw/zinc/21/77/12/519217712.db2.gz NIYBRUWQTRPWCF-UHFFFAOYSA-N 0 0 389.868 3.812 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1cccnc1 ZINC000009594962 519258151 /nfs/dbraw/zinc/25/81/51/519258151.db2.gz LNELKLIAUVULIV-OAHLLOKOSA-N 0 0 379.489 3.954 50 30 GHEARN C=CCn1ccc2c(OCC(=O)Nc3ccc(OCC)cc3)cccc2c1=O ZINC000004584225 519282556 /nfs/dbraw/zinc/28/25/56/519282556.db2.gz QKHJHECJOWQTIK-UHFFFAOYSA-N 0 0 378.428 3.604 50 30 GHEARN C=CCn1cnc2c1c(=O)n(C1CCCCC1)c(=O)n2-c1ccccc1Cl ZINC000034693027 519285007 /nfs/dbraw/zinc/28/50/07/519285007.db2.gz GYDRSLNQRFJOJR-UHFFFAOYSA-N 0 0 384.867 3.694 50 30 GHEARN C=C[C@@H]1CC[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@H](O)C1 ZINC000103230620 519296673 /nfs/dbraw/zinc/29/66/73/519296673.db2.gz SWZMKGKUWRUWCG-BVYCBKJFSA-N 0 0 385.529 3.902 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036258274 520537246 /nfs/dbraw/zinc/53/72/46/520537246.db2.gz OXHLHKQAXIYNIF-GZTJUZNOSA-N 0 0 397.452 3.950 50 30 GHEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1 ZINC000008914223 520547464 /nfs/dbraw/zinc/54/74/64/520547464.db2.gz DPCSOQSACCMXQF-UHFFFAOYSA-N 0 0 397.522 3.686 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000002801306 520703321 /nfs/dbraw/zinc/70/33/21/520703321.db2.gz ZHZBEAVVYUPDCY-FQEVSTJZSA-N 0 0 397.471 3.784 50 30 GHEARN CCOc1cc2c(cc1/C=C\C(=O)c1ccc3c(c1)NC(=O)CO3)O[C@@H](C)C2 ZINC000096920183 520788952 /nfs/dbraw/zinc/78/89/52/520788952.db2.gz WYWOYHWDBRIYGH-AGLBCWCQSA-N 0 0 379.412 3.636 50 30 GHEARN CCOC(=O)N1C/C(=C\c2cccc(O)c2)C(=O)/C(=C\c2cccc(O)c2)C1 ZINC000013135434 520923222 /nfs/dbraw/zinc/92/32/22/520923222.db2.gz ZMDIJERLASCEPR-BUOZRGFLSA-N 0 0 379.412 3.606 50 30 GHEARN CCOc1ccc(CC(=O)C2=C(N)C[C@@H](c3ccccc3)CC2=O)cc1OCC ZINC000100155608 520932689 /nfs/dbraw/zinc/93/26/89/520932689.db2.gz VYEWWMSWVYUKSU-GOSISDBHSA-N 0 0 393.483 3.955 50 30 GHEARN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 ZINC000004626430 521026873 /nfs/dbraw/zinc/02/68/73/521026873.db2.gz VSSAUAPBRXWTHR-AUUYWEPGSA-N 0 0 375.465 3.902 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2cc(OC)c(OC)cc2OC)c1C ZINC000096843735 521358645 /nfs/dbraw/zinc/35/86/45/521358645.db2.gz ZEORBIMAHXXJFG-HJWRWDBZSA-N 0 0 387.432 3.730 50 30 GHEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000001048066 521650030 /nfs/dbraw/zinc/65/00/30/521650030.db2.gz FQKUWZHGRLIHBM-UHFFFAOYSA-N 0 0 399.516 3.816 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 ZINC000024750831 522037382 /nfs/dbraw/zinc/03/73/82/522037382.db2.gz ZYAIRVCOGBDRFI-UHFFFAOYSA-N 0 0 388.427 3.647 50 30 GHEARN COc1cc(C#N)ccc1OCc1nc(-c2cccc(Br)c2)no1 ZINC000007017289 522047885 /nfs/dbraw/zinc/04/78/85/522047885.db2.gz FCVJBFFTDIEDBK-UHFFFAOYSA-N 0 0 386.205 3.958 50 30 GHEARN COc1cc(NC(=Nc2nc(C)cc(C)n2)NC(C)=O)c(OC)cc1Cl ZINC000017180488 522637638 /nfs/dbraw/zinc/63/76/38/522637638.db2.gz FHMXUNDLVLVVIA-UHFFFAOYSA-N 0 0 377.832 3.840 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000019811017 522885647 /nfs/dbraw/zinc/88/56/47/522885647.db2.gz GBTNKDATEZWSON-VLIAUNLRSA-N 0 0 395.480 3.988 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccs1 ZINC000027533400 522893498 /nfs/dbraw/zinc/89/34/98/522893498.db2.gz IPFLSNNLGQYQIY-FZKQIMNGSA-N 0 0 381.453 3.606 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)cc2O)C1=O ZINC000036257389 522897503 /nfs/dbraw/zinc/89/75/03/522897503.db2.gz RITVLOVMSQAJSX-MHWRWJLKSA-N 0 0 383.425 3.554 50 30 GHEARN CCn1c2ccccc2c2cc(CN=Nc3ncnc(N)c3[N+](=O)[O-])ccc21 ZINC000005446939 523275479 /nfs/dbraw/zinc/27/54/79/523275479.db2.gz RGIMGGMOGDKSAU-AUEPDCJTSA-N 0 0 375.392 3.541 50 30 GHEARN CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12 ZINC000003233812 523743060 /nfs/dbraw/zinc/74/30/60/523743060.db2.gz RUYNZIRQOUIQPV-UHFFFAOYSA-N 0 0 390.439 3.990 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cccc([N+](=O)[O-])c1 ZINC000035529205 524034467 /nfs/dbraw/zinc/03/44/67/524034467.db2.gz KCHZETSJYCMBSR-UNOMPAQXSA-N 0 0 380.400 3.632 50 30 GHEARN Cc1cc(C)n2c(nnc2SCC(=O)C=C2N(C)c3ccccc3C2(C)C)n1 ZINC000003287503 524563541 /nfs/dbraw/zinc/56/35/41/524563541.db2.gz MFPXDYXMHWKRLA-WOJGMQOQSA-N 0 0 393.516 3.714 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000017080093 525229635 /nfs/dbraw/zinc/22/96/35/525229635.db2.gz FRPNJDBGQARFLL-MAUKXSAKSA-N 0 0 392.411 3.608 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017080100 525395712 /nfs/dbraw/zinc/39/57/12/525395712.db2.gz QUHFQQMZNUOMMT-CRAIPNDOSA-N 0 0 392.411 3.608 50 30 GHEARN COc1ccc2occ(/C=C3/Cc4cc(OC)c(OC)cc4C3=O)c(=O)c2c1 ZINC000085875134 525691489 /nfs/dbraw/zinc/69/14/89/525691489.db2.gz UMQKMQFPXVIXGF-QPEQYQDCSA-N 0 0 378.380 3.641 50 30 biogenic GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000102800847 525942459 /nfs/dbraw/zinc/94/24/59/525942459.db2.gz FQJVSXUSLZJKAZ-UYTDBDHRSA-N 0 0 386.245 3.809 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1 ZINC000102491166 525944228 /nfs/dbraw/zinc/94/42/28/525944228.db2.gz AAYSVFJPSMILPT-NHFXJNLRSA-N 0 0 389.407 3.916 50 30 GHEARN Cc1ccc(/N=C2/S[C@H](C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C ZINC000018128410 525971355 /nfs/dbraw/zinc/97/13/55/525971355.db2.gz WDKGBNLQMAVIFI-DRGFOCDESA-N 0 0 395.528 3.614 50 30 GHEARN COc1cccc(NC(=O)CCC2CCN(C(=O)C#Cc3ccccc3)CC2)c1 ZINC000014957118 526168516 /nfs/dbraw/zinc/16/85/16/526168516.db2.gz FTZSRTPPVYTNHE-UHFFFAOYSA-N 0 0 390.483 3.704 50 30 GHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C\C(=O)c1ccc2ccccc2c1 ZINC000096843539 526307106 /nfs/dbraw/zinc/30/71/06/526307106.db2.gz RNTVBQGKXNGEOB-QJRAZLAKSA-N 0 0 394.496 3.909 50 30 GHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc2ccccc2c1 ZINC000008053952 526307758 /nfs/dbraw/zinc/30/77/58/526307758.db2.gz RNTVBQGKXNGEOB-XTXLJPNXSA-N 0 0 394.496 3.909 50 30 GHEARN N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000033676481 526428463 /nfs/dbraw/zinc/42/84/63/526428463.db2.gz ANUINNMGSLTZAG-KGENOOAVSA-N 0 0 394.372 3.966 50 30 GHEARN N#CCCN(C(=O)COC(=O)Cc1cccc(C(F)(F)F)c1)c1ccccc1 ZINC000003253792 526449044 /nfs/dbraw/zinc/44/90/44/526449044.db2.gz XEBHCDBHWRRSLX-UHFFFAOYSA-N 0 0 390.361 3.738 50 30 GHEARN Cc1csc2c1ncnc2[N-][NH+]=Cc1cc2c3c(c1O)CCCN3CCC2 ZINC000004587438 526449119 /nfs/dbraw/zinc/44/91/19/526449119.db2.gz DYCYXRPLYBZSBR-NUGSKGIGSA-N 0 0 379.489 3.850 50 30 GHEARN N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000004307741 526459722 /nfs/dbraw/zinc/45/97/22/526459722.db2.gz ZXFAGCTZCBHCCJ-UHFFFAOYSA-N 0 0 389.527 3.976 50 30 GHEARN Cc1noc(C)c1C(=O)ONC(=N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000004390475 526474974 /nfs/dbraw/zinc/47/49/74/526474974.db2.gz YNXSJDURFHYWTN-UHFFFAOYSA-N 0 0 395.259 3.806 50 30 GHEARN N#CCn1c(CN2CCC(c3c[nH]c4ccccc43)CC2)nc2ccccc2c1=O ZINC000023185521 526486805 /nfs/dbraw/zinc/48/68/05/526486805.db2.gz PNJOEBQHWMFPAF-UHFFFAOYSA-N 0 0 397.482 3.781 50 30 GHEARN Clc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000005003432 526987276 /nfs/dbraw/zinc/98/72/76/526987276.db2.gz CUXWFAAHFVTXKF-PXLXIMEGSA-N 0 0 399.930 3.952 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000102574200 527084448 /nfs/dbraw/zinc/08/44/48/527084448.db2.gz HGQMQKBNSWUVPH-MRPLLJTBSA-N 0 0 392.636 3.812 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1cccc(C)c1 ZINC000032973606 527623002 /nfs/dbraw/zinc/62/30/02/527623002.db2.gz QUHBFTHKVCBONI-UHFFFAOYSA-N 0 0 389.503 3.786 50 30 GHEARN C=CCN(CC=C)C(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)cc1 ZINC000097712750 527641134 /nfs/dbraw/zinc/64/11/34/527641134.db2.gz AETUURDNANNSOW-UHFFFAOYSA-N 0 0 386.455 3.939 50 30 GHEARN CCN(CC)/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000021487018 527980439 /nfs/dbraw/zinc/98/04/39/527980439.db2.gz ZWBKYURZCFEEBE-HTXNQAPBSA-N 0 0 395.322 3.926 50 30 GHEARN CCOc1ccc2nc(NC(=O)CCc3c(C)nn(CCC#N)c3C)sc2c1 ZINC000013000271 528623758 /nfs/dbraw/zinc/62/37/58/528623758.db2.gz UVGLBRHRYIGHRE-UHFFFAOYSA-N 0 0 397.504 3.993 50 30 GHEARN COc1cc(C#N)ccc1OCCCC(=O)N1CCCc2c(F)cc(F)cc21 ZINC000040133718 536879476 /nfs/dbraw/zinc/87/94/76/536879476.db2.gz ODJKCGXHJZFFMC-UHFFFAOYSA-N 0 0 386.398 3.983 50 30 GHEARN CCc1ccccc1NC(=NC(=O)c1cccc(OC)c1)NC[C@H]1CCCO1 ZINC000046131168 570211958 /nfs/dbraw/zinc/21/19/58/570211958.db2.gz HVPHSRXRBWWOKL-LJQANCHMSA-N 0 0 381.476 3.635 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN([C@H](C)c3ccccc3)CC2)n1 ZINC000026014191 570236184 /nfs/dbraw/zinc/23/61/84/570236184.db2.gz PCAFKRDNKPFITA-GOSISDBHSA-N 0 0 394.544 3.568 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2F)nc2sccc2c1=O ZINC000012798235 570238360 /nfs/dbraw/zinc/23/83/60/570238360.db2.gz BXQLXPIIBUSXKY-NSHDSACASA-N 0 0 389.477 3.902 50 30 GHEARN COc1ccc(/C(C)=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000020171103 570245979 /nfs/dbraw/zinc/24/59/79/570245979.db2.gz VUTNYSJIEPHQND-XQNSMLJCSA-N 0 0 387.911 3.899 50 30 GHEARN CC(N=Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)cc(O)cc1O ZINC000043761277 570271701 /nfs/dbraw/zinc/27/17/01/570271701.db2.gz DMXPWALUTRHWNF-AWQFTUOYSA-N 0 0 375.837 3.838 50 30 GHEARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)c1 ZINC000002282410 570280951 /nfs/dbraw/zinc/28/09/51/570280951.db2.gz XTLNLVPHCZXVRM-QMFLXTPQSA-N 0 0 393.512 3.762 50 30 GHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002801414 570303072 /nfs/dbraw/zinc/30/30/72/570303072.db2.gz WUYOZFWZHDMGKY-FQEVSTJZSA-N 0 0 397.471 3.734 50 30 GHEARN C=CCn1cnc2c(oc3nc(-c4ccco4)c4c(c32)CC(C)(C)OC4)c1=O ZINC000012324788 570315332 /nfs/dbraw/zinc/31/53/32/570315332.db2.gz MROMWIYGQKTKHJ-UHFFFAOYSA-N 0 0 377.400 3.835 50 30 GHEARN C#CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000002970817 570321245 /nfs/dbraw/zinc/32/12/45/570321245.db2.gz INBYRGKORNJURI-UHFFFAOYSA-N 0 0 397.224 3.932 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(OC)c1 ZINC000023114548 570344562 /nfs/dbraw/zinc/34/45/62/570344562.db2.gz SXFBJUHWGVOXCY-IBGZPJMESA-N 0 0 391.423 3.532 50 30 GHEARN CC(=O)Nc1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000004048003 570355633 /nfs/dbraw/zinc/35/56/33/570355633.db2.gz GTTZSPUSAYPFTA-SSDVNMTOSA-N 0 0 392.419 3.802 50 30 GHEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000004899182 570358643 /nfs/dbraw/zinc/35/86/43/570358643.db2.gz UPZUALYCABJPEP-ORWNMUSCSA-N 0 0 387.892 3.903 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(NC(=O)C2CC2)cc1 ZINC000010903231 570361006 /nfs/dbraw/zinc/36/10/06/570361006.db2.gz YXHFCPVUVNYMRB-UHFFFAOYSA-N 0 0 388.427 3.529 50 30 GHEARN COc1ccccc1[C@@H]1c2c([nH]n(-c3ccccc3)c2=O)NC2=C1C(=O)CCC2 ZINC000012348565 570369094 /nfs/dbraw/zinc/36/90/94/570369094.db2.gz DCEYYFFUADBUEV-IBGZPJMESA-N 0 0 387.439 3.739 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1)S(C)(=O)=O ZINC000002890345 570391869 /nfs/dbraw/zinc/39/18/69/570391869.db2.gz FCNMWWLWVHMYOT-UHFFFAOYSA-N 0 0 378.881 3.853 50 30 GHEARN COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000005094094 570415875 /nfs/dbraw/zinc/41/58/75/570415875.db2.gz YJRNOFNIEGYKTK-AWEZNQCLSA-N 0 0 378.457 3.872 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c1 ZINC000004915542 570418097 /nfs/dbraw/zinc/41/80/97/570418097.db2.gz AMZGYIQPXZLPMT-KSSFIOAISA-N 0 0 395.430 3.847 50 30 GHEARN CO/N=C(/C[S@](=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000005526820 570444412 /nfs/dbraw/zinc/44/44/12/570444412.db2.gz JOVDEIQKDNPKBS-APQDCOLYSA-N 0 0 382.279 3.616 50 30 GHEARN CC(=O)O[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000254129580 570445931 /nfs/dbraw/zinc/44/59/31/570445931.db2.gz UCLVTARKINLGLA-WXLIAARGSA-N 0 0 388.504 3.992 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000005818308 570458269 /nfs/dbraw/zinc/45/82/69/570458269.db2.gz JOWHSPFMOAYWFP-MRXNPFEDSA-N 0 0 377.425 3.629 50 30 GHEARN CCCS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 ZINC000008738974 570538488 /nfs/dbraw/zinc/53/84/88/570538488.db2.gz CYNHNIRAHXJAEU-UHFFFAOYSA-N 0 0 380.278 3.665 50 30 GHEARN Cc1cccc(-n2ncc3c2CCC[C@@H]3NC(=O)C2=CC(=O)CC(C)(C)O2)c1C ZINC000012050929 570600884 /nfs/dbraw/zinc/60/08/84/570600884.db2.gz ASUISYYBZOLSAY-SFHVURJKSA-N 0 0 393.487 3.635 50 30 GHEARN Cc1cccc(C(=O)N2CCc3ccc(CNC(=O)c4ccc(C#N)cc4)cc32)c1 ZINC000064990063 570632750 /nfs/dbraw/zinc/63/27/50/570632750.db2.gz PSZBICZFSZULKN-UHFFFAOYSA-N 0 0 395.462 4.000 50 30 GHEARN C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccccc3F)cc2)on1 ZINC000065027115 570650318 /nfs/dbraw/zinc/65/03/18/570650318.db2.gz UKUOTKVYYOKFLG-UHFFFAOYSA-N 0 0 395.390 3.561 50 30 GHEARN N#Cc1ccc(CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 ZINC000004600984 570651774 /nfs/dbraw/zinc/65/17/74/570651774.db2.gz VCXVYZPXOPGZDM-XMMPIXPASA-N 0 0 381.435 3.748 50 30 GHEARN C=C(C)COc1ccc(NC(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)cc1 ZINC000299761837 570653269 /nfs/dbraw/zinc/65/32/69/570653269.db2.gz ZHXXYSPCFWMMJL-UHFFFAOYSA-N 0 0 382.464 3.857 50 30 GHEARN CCN1c2cc(C(=O)Nc3cccc(C#N)c3)ccc2C(=O)N2CCCCC[C@H]12 ZINC000169766086 570672451 /nfs/dbraw/zinc/67/24/51/570672451.db2.gz YUHWARUWISFPOX-OAQYLSRUSA-N 0 0 388.471 3.993 50 30 GHEARN Cc1cc(-c2ccccc2)nc2oc3c(ncn(/N=C/c4cccnc4)c3=O)c21 ZINC000012968595 570732627 /nfs/dbraw/zinc/73/26/27/570732627.db2.gz PGQXFHFGQOJPDA-BRJLIKDPSA-N 0 0 381.395 3.790 50 30 GHEARN CNC(=S)N=NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1 ZINC000000953427 570740085 /nfs/dbraw/zinc/74/00/85/570740085.db2.gz RWNJXLTZGIMGRB-UHFFFAOYSA-N 0 0 381.860 3.906 50 30 GHEARN C=C(C)Cn1c(CCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000013030937 570742689 /nfs/dbraw/zinc/74/26/89/570742689.db2.gz HJJJMUDBLYJXEZ-UHFFFAOYSA-N 0 0 379.460 3.602 50 30 GHEARN Cc1ccccc1NC(=O)N1CCN(C(=O)c2nsc3ccccc32)CC1 ZINC000082095746 570790274 /nfs/dbraw/zinc/79/02/74/570790274.db2.gz XUONGSAUWMZBIE-UHFFFAOYSA-N 0 0 380.473 3.608 50 30 GHEARN N#Cc1ccc(OC(=O)C[C@H]([N-]C(=O)C(F)(F)F)c2ccc(Cl)cc2)cc1 ZINC000005894019 570801731 /nfs/dbraw/zinc/80/17/31/570801731.db2.gz QBGUAENJBIHKNN-HNNXBMFYSA-N 0 0 396.752 3.927 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000005923894 570804432 /nfs/dbraw/zinc/80/44/32/570804432.db2.gz ONGGRVLZNVRERD-HNNXBMFYSA-N 0 0 385.464 3.976 50 30 GHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005931438 570804839 /nfs/dbraw/zinc/80/48/39/570804839.db2.gz ZGOMWVPFIFNXRE-NHYWBVRUSA-N 0 0 382.489 3.620 50 30 GHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005931324 570805027 /nfs/dbraw/zinc/80/50/27/570805027.db2.gz VCJHGHDMRXMNPP-IAQYHMDHSA-N 0 0 382.489 3.620 50 30 GHEARN C=CCn1c(N)nnc1S[C@H](C(=O)Nc1ccccc1C(F)(F)F)C(C)C ZINC000032780009 570808194 /nfs/dbraw/zinc/80/81/94/570808194.db2.gz IINSDXRONCFJNJ-ZDUSSCGKSA-N 0 0 399.442 3.821 50 30 GHEARN CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000004505630 570817919 /nfs/dbraw/zinc/81/79/19/570817919.db2.gz ZYRKFBQXCVEMPJ-UHFFFAOYSA-N 0 0 385.851 3.853 50 30 GHEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1cccs1 ZINC000101487051 570824478 /nfs/dbraw/zinc/82/44/78/570824478.db2.gz JMVABKCSCZDQBP-GOSISDBHSA-N 0 0 391.456 3.752 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000139156796 570828302 /nfs/dbraw/zinc/82/83/02/570828302.db2.gz VGRWYYAIMNFKMI-FDFHNCONSA-N 0 0 395.418 3.609 50 30 GHEARN Cc1nc2ccccc2c(C)c1CC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000012528499 570832514 /nfs/dbraw/zinc/83/25/14/570832514.db2.gz HCVHMAPYEAIUHP-KRWDZBQOSA-N 0 0 393.487 3.669 50 30 GHEARN CCOc1ccc(C2=Nc3ncnn3/C2=N/Cc2ccc(C)cc2)cc1OCC ZINC000102651053 570855537 /nfs/dbraw/zinc/85/55/37/570855537.db2.gz HNQKVGXYSPPORH-XTQSDGFTSA-N 0 0 389.459 3.965 50 30 GHEARN CCc1cc2c(ncn(CCC(=O)Nc3ccc(C#N)c(Cl)c3)c2=O)s1 ZINC000032871228 570865525 /nfs/dbraw/zinc/86/55/25/570865525.db2.gz BVBWXXNQJXFHGS-UHFFFAOYSA-N 0 0 386.864 3.574 50 30 GHEARN N#Cc1ccc(N2CCC(C(=O)OCc3cc(-c4ccccc4)on3)CC2)nc1 ZINC000032873883 570871322 /nfs/dbraw/zinc/87/13/22/570871322.db2.gz QFGJUIAXNXSNTJ-UHFFFAOYSA-N 0 0 388.427 3.568 50 30 GHEARN CCSC1=N[C@@H](c2ccc(NC(C)=O)cc2)[C@@]2(C#N)C(=N)NC(SCC)=C12 ZINC000004727233 570878673 /nfs/dbraw/zinc/87/86/73/570878673.db2.gz XEJJXOARHAGLFI-KXBFYZLASA-N 0 0 399.545 3.697 50 30 GHEARN C=C(Br)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21 ZINC000007547168 570878974 /nfs/dbraw/zinc/87/89/74/570878974.db2.gz UBSRQVAUTWZBLB-UHFFFAOYSA-N 0 0 388.265 3.901 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1ccccc1OC ZINC000016695952 570931321 /nfs/dbraw/zinc/93/13/21/570931321.db2.gz GLGNNIXPYHDGAE-IQRJPBLOSA-N 0 0 379.485 3.758 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)C(Cl)(Cl)Cl)NC(C)(C)C2 ZINC000002097463 570941321 /nfs/dbraw/zinc/94/13/21/570941321.db2.gz NFIOIUFNQVQDMO-XFFZJAGNSA-N 0 0 378.683 3.908 50 30 biogenic GHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccs1 ZINC000002422155 570947736 /nfs/dbraw/zinc/94/77/36/570947736.db2.gz IQKLSJVCMONVFT-UHFFFAOYSA-N 0 0 386.502 3.932 50 30 GHEARN N#Cc1cccc(-c2n[nH]c3c2CN(c2ccc(-c4ccccc4)nn2)CC3)c1 ZINC000023214187 570978028 /nfs/dbraw/zinc/97/80/28/570978028.db2.gz KBWMCIOAPVVISS-UHFFFAOYSA-N 0 0 378.439 3.968 50 30 GHEARN COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000019637796 571022247 /nfs/dbraw/zinc/02/22/47/571022247.db2.gz TUNLETNTEQAXQM-OAQYLSRUSA-N 0 0 397.471 3.855 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=Nc1ccccc1 ZINC000252620526 571026775 /nfs/dbraw/zinc/02/67/75/571026775.db2.gz MFVFIHDNBRQOFC-MORMLQEESA-N 0 0 382.441 3.666 50 30 GHEARN C=CCN1C=C(OC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000015669484 571039988 /nfs/dbraw/zinc/03/99/88/571039988.db2.gz KLGYKVFUUZNBTM-UHFFFAOYSA-N 0 0 375.833 3.686 50 30 GHEARN C[C@]1(c2ccccc2)CCCN(C(=O)NC2CCN(c3cccnn3)CC2)CC1 ZINC000329536027 841329833 /nfs/dbraw/zinc/32/98/33/841329833.db2.gz LSAYBVQLCJQMSQ-QHCPKHFHSA-N 0 0 393.535 3.803 50 30 GHEARN O=C(Cc1ccc(F)c(Br)c1)Nc1n[nH]c(-c2ccccn2)n1 ZINC000056810073 861788261 /nfs/dbraw/zinc/78/82/61/861788261.db2.gz KQJNSSMHLGRWJQ-UHFFFAOYSA-N 0 0 376.189 3.599 50 30 GHEARN C=CCN1C(=S)N=NC1c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000003133778 862213187 /nfs/dbraw/zinc/21/31/87/862213187.db2.gz FFYYFPDETQAPIL-UHFFFAOYSA-N 0 0 392.406 3.649 50 30 GHEARN CCOP(=O)(OCC)/C(C#N)=N/OC(=O)c1ccccc1Br ZINC000002292912 855121264 /nfs/dbraw/zinc/12/12/64/855121264.db2.gz MMBDDKHSYPYSTF-FOWTUZBSSA-N 0 0 389.142 3.709 50 30 GHEARN COc1ccc(C=Nn2cn[nH]c2=S)cc1COc1ccc2c(c1)CCC2 ZINC000008493064 856239252 /nfs/dbraw/zinc/23/92/52/856239252.db2.gz WOFVGNWDFDLRBY-SSDVNMTOSA-N 0 0 380.473 3.899 50 30 GHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cccs1 ZINC000008680347 856315639 /nfs/dbraw/zinc/31/56/39/856315639.db2.gz KRGGNZQDUAYOGN-MRXNPFEDSA-N 0 0 375.498 3.927 50 30 GHEARN C=CCN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1ccc(Cl)s1 ZINC000008935913 856661940 /nfs/dbraw/zinc/66/19/40/856661940.db2.gz XDCQFACKGDKWJL-UHFFFAOYSA-N 0 0 391.924 3.730 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2cc3c(cc2Cl)OCO3)c(OC)c1 ZINC000009690766 857308737 /nfs/dbraw/zinc/30/87/37/857308737.db2.gz OPCQGRSYVYLGJO-UHFFFAOYSA-N 0 0 375.808 3.823 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1NCc1ccco1 ZINC000004247113 862901938 /nfs/dbraw/zinc/90/19/38/862901938.db2.gz JWQKWNULTZCRRY-UHFFFAOYSA-N 0 0 381.413 3.620 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O ZINC000010093241 857407126 /nfs/dbraw/zinc/40/71/26/857407126.db2.gz VLJKYMNQIYCEPP-HRCADAONSA-N 0 0 385.533 3.568 50 30 GHEARN C[C@H](OC(=O)COc1ccc(C#N)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000008009888 862989914 /nfs/dbraw/zinc/98/99/14/862989914.db2.gz AOCBQPLNJUIZBE-NSHDSACASA-N 0 0 393.226 3.814 50 30 GHEARN COc1cc(/C=C2\Oc3cc(OC(=O)C4CC4)ccc3C2=O)cc(OC)c1OC ZINC000012858558 859631546 /nfs/dbraw/zinc/63/15/46/859631546.db2.gz FESZDLDGLBQFNO-IUXPMGMMSA-N 0 0 396.395 3.644 50 30 biogenic GHEARN CCOc1cc(C=NN=C2C(=O)Nc3c2cc(Cl)cc3Cl)ccc1O ZINC000606347907 859834271 /nfs/dbraw/zinc/83/42/71/859834271.db2.gz MAPPGYGJXKRJCW-UHFFFAOYSA-N 0 0 378.215 3.873 50 30 GHEARN Cc1cc(C)[nH]c(=NNC(=O)[C@]23CN(C(=O)OC(C)(C)C)C[C@@H]2CCCC3)n1 ZINC000328591439 860176876 /nfs/dbraw/zinc/17/68/76/860176876.db2.gz VOKSVOILCSFZBX-MGPUTAFESA-N 0 0 389.500 3.804 50 30 GHEARN CCn1c2ccc(C#N)cc2nc1NC(=O)[C@@H](C[C@H]1CCCO1)C(F)(F)F ZINC000593111209 860362849 /nfs/dbraw/zinc/36/28/49/860362849.db2.gz SVCLFIDVTOCFTP-CHWSQXEVSA-N 0 0 380.370 3.614 50 30 GHEARN C=CCNC(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)cc1 ZINC000096096165 860779172 /nfs/dbraw/zinc/77/91/72/860779172.db2.gz BHTPOTYZSWRQBO-PDGQHHTCSA-N 0 0 396.443 3.978 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccccc2[N+](=O)[O-])cc1 ZINC000033870105 881317049 /nfs/dbraw/zinc/31/70/49/881317049.db2.gz YAFUYXAMNSESCF-KAMYIIQDSA-N 0 0 388.445 3.521 50 30 GHEARN CCC(CC)c1nc(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000027460158 900327966 /nfs/dbraw/zinc/32/79/66/900327966.db2.gz QDNOLEQARCEYJP-UHFFFAOYSA-N 0 0 382.464 3.501 50 30 GHEARN N#Cc1nc(-c2ccc(F)cc2)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000027794219 900347674 /nfs/dbraw/zinc/34/76/74/900347674.db2.gz BSMPPQZYRSVZEE-KRWDZBQOSA-N 0 0 398.463 3.899 50 30 GHEARN C[C@@H](OC(=O)/C=C\c1cccc2cccnc12)C(=O)N(C)C1(C#N)CCCCC1 ZINC000096941193 915252332 /nfs/dbraw/zinc/25/23/32/915252332.db2.gz FNQJKWQZLKZCMR-WFTPILKQSA-N 0 0 391.471 3.865 50 30 GHEARN COCCn1c(C)cc(C=NN2C(=S)N=NC2c2cccc(Cl)c2)c1C ZINC000254304644 916494833 /nfs/dbraw/zinc/49/48/33/916494833.db2.gz YDFYTPJFPDBVLU-UHFFFAOYSA-N 0 0 389.912 3.834 50 30 GHEARN CCOc1ccc(S(=O)(=O)NN=C(C)c2ccc3cc(OC)ccc3c2)cc1 ZINC000254385053 916598652 /nfs/dbraw/zinc/59/86/52/916598652.db2.gz OXPGXAWLIYUGKG-UHFFFAOYSA-N 0 0 398.484 3.950 50 30 GHEARN COc1ccc(/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000001225958 918545020 /nfs/dbraw/zinc/54/50/20/918545020.db2.gz OGQLKAIRVYEQDJ-QURGRASLSA-N 0 0 380.469 3.735 50 30 GHEARN C=CCNC(=O)N1CCc2nc(N3CCCCC3)nc(Oc3ccccc3)c2C1 ZINC000034676813 1017436526 /nfs/dbraw/zinc/43/65/26/1017436526.db2.gz FAUNKZHYAWEGHJ-UHFFFAOYSA-N 0 0 393.491 3.513 50 30 GHEARN NC(=CC(=O)Nc1ccc(Cl)cc1)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000014074953 210101395 /nfs/dbraw/zinc/10/13/95/210101395.db2.gz OCDSSOMIFXLYTG-UHFFFAOYSA-N 0 0 399.756 3.817 50 30 GHEARN COc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC ZINC000013108072 210051409 /nfs/dbraw/zinc/05/14/09/210051409.db2.gz BROREELEBJHSBL-MOSHPQCFSA-N 0 0 383.469 3.925 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 ZINC000013004419 210045347 /nfs/dbraw/zinc/04/53/47/210045347.db2.gz TYNFSTPUGGNROD-INIZCTEOSA-N 0 0 377.444 3.590 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012972127 210036183 /nfs/dbraw/zinc/03/61/83/210036183.db2.gz DPXYIYPVIPZHGF-UHFFFAOYSA-N 0 0 396.878 3.501 50 30 GHEARN CN(C(=O)CN1CCn2cccc2[C@H]1c1ccccc1)C1(C#N)CCCCC1 ZINC000012950968 210036404 /nfs/dbraw/zinc/03/64/04/210036404.db2.gz FISPZIBTDPUCDW-JOCHJYFZSA-N 0 0 376.504 3.578 50 30 GHEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000012905706 210026051 /nfs/dbraw/zinc/02/60/51/210026051.db2.gz JQEVVKMGVUEIGP-UHFFFAOYSA-N 0 0 388.446 3.512 50 30 GHEARN N#CCc1ccc(NC(=O)c2ccc3c(c2)nc2n(c3=O)CCCCCC2)cc1 ZINC000012760083 210003021 /nfs/dbraw/zinc/00/30/21/210003021.db2.gz IYVCDGKZUDFVCC-UHFFFAOYSA-N 0 0 386.455 3.831 50 30 GHEARN CCOC(=O)c1c2ccc(/C=N/CCCCO)c(Cl)c2sc1NC(C)=O ZINC000009943075 209849411 /nfs/dbraw/zinc/84/94/11/209849411.db2.gz FXZJFGJHPBMCAW-KEBDBYFISA-N 0 0 396.896 3.881 50 30 GHEARN CCn1c(SCC(=O)Nc2oc(C)c(C)c2C#N)nnc1-c1ccccc1 ZINC000008983233 209807908 /nfs/dbraw/zinc/80/79/08/209807908.db2.gz OLWMHTYDWUEUSF-UHFFFAOYSA-N 0 0 381.461 3.777 50 30 GHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 ZINC000006767357 209682935 /nfs/dbraw/zinc/68/29/35/209682935.db2.gz HKABJBZNZXDQNG-INIZCTEOSA-N 0 0 398.466 3.860 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000005104842 209571557 /nfs/dbraw/zinc/57/15/57/209571557.db2.gz SSJRBQPNYMQLJB-HXUWFJFHSA-N 0 0 379.372 3.909 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)c1 ZINC000004986779 209554807 /nfs/dbraw/zinc/55/48/07/209554807.db2.gz GDEXAYIAYNXKPQ-GUYCJALGSA-N 0 0 395.430 3.847 50 30 GHEARN Cc1ccc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)cc1 ZINC000002565306 209369725 /nfs/dbraw/zinc/36/97/25/209369725.db2.gz ACPMGBQCNGPAAY-UHFFFAOYSA-N 0 0 386.260 3.871 50 30 GHEARN Cc1cc2oc(=O)cc(COC(=O)COc3ccc(C#N)cc3)c2cc1Cl ZINC000002635440 209372860 /nfs/dbraw/zinc/37/28/60/209372860.db2.gz DNHIIQQLADPADJ-UHFFFAOYSA-N 0 0 383.787 3.749 50 30 GHEARN N#Cc1cccc(N2C(=O)c3ccc(-c4nc5ccccc5c(=O)o4)cc3C2=O)c1 ZINC000002278974 209354826 /nfs/dbraw/zinc/35/48/26/209354826.db2.gz LVDICHPUYRVVPI-UHFFFAOYSA-N 0 0 393.358 3.527 50 30 GHEARN CN(C)c1ccc(/N=C2\C=C(N3CCSCC3)C(=O)c3cccc(O)c32)cc1 ZINC000002226084 209351668 /nfs/dbraw/zinc/35/16/68/209351668.db2.gz VSEUOGLCMXQFQP-PTGBLXJZSA-N 0 0 393.512 3.708 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC ZINC000002063672 209344828 /nfs/dbraw/zinc/34/48/28/209344828.db2.gz PISCSNQXFPKQFI-FQEVSTJZSA-N 0 0 385.460 3.625 50 30 GHEARN Cc1sc(NC(=O)CCCS(=O)(=O)c2ccc(C)cc2)c(C#N)c1C ZINC000010218623 209322574 /nfs/dbraw/zinc/32/25/74/209322574.db2.gz ZNQCVSFOYBQHKO-UHFFFAOYSA-N 0 0 376.503 3.738 50 30 GHEARN CC(=O)c1cc(C#N)c(SCC(=O)c2cc3ccccc3oc2=O)nc1C ZINC000000859183 209273348 /nfs/dbraw/zinc/27/33/48/209273348.db2.gz MMWMAZHJZUTAJB-UHFFFAOYSA-N 0 0 378.409 3.546 50 30 GHEARN Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000000845107 209272003 /nfs/dbraw/zinc/27/20/03/209272003.db2.gz KYZHLSBJOAVKSC-UHFFFAOYSA-N 0 0 393.856 3.594 50 30 GHEARN COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)cc1OC ZINC000000803778 209266126 /nfs/dbraw/zinc/26/61/26/209266126.db2.gz IOZVGZUQUQXGMQ-UHFFFAOYSA-N 0 0 383.473 3.580 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000000795015 209265176 /nfs/dbraw/zinc/26/51/76/209265176.db2.gz XGPXKLAAAKMNHM-WMLDXEAASA-N 0 0 387.819 3.690 50 30 GHEARN O=S(=O)(c1ccc(/N=C/c2ccc3ccccc3c2)cc1)N1CCOCC1 ZINC000000670933 209257667 /nfs/dbraw/zinc/25/76/67/209257667.db2.gz PVXJZQAKIXAVLO-CJLVFECKSA-N 0 0 380.469 3.611 50 30 GHEARN COc1ccc(/C=N/NC(N)=S)cc1OCc1c(Cl)cccc1Cl ZINC000000658061 209256527 /nfs/dbraw/zinc/25/65/27/209256527.db2.gz DSFDKFIBWHXANN-DNTJNYDQSA-N 0 0 384.288 3.748 50 30 GHEARN N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCCCC2 ZINC000034866171 209251578 /nfs/dbraw/zinc/25/15/78/209251578.db2.gz PUPVKEASCGYDPO-UHFFFAOYSA-N 0 0 394.544 3.649 50 30 GHEARN C=CCOc1ccc(C(=O)N2CCC[C@@H]2Cn2cnc3ccccc32)cc1OC ZINC000089429198 209233932 /nfs/dbraw/zinc/23/39/32/209233932.db2.gz NXAJMZKXBASLQI-GOSISDBHSA-N 0 0 391.471 3.915 50 30 GHEARN COc1ccc(/C=C2\Oc3cc(OCC#N)cc(C)c3C2=O)c(OC)c1OC ZINC000006756247 209232961 /nfs/dbraw/zinc/23/29/61/209232961.db2.gz PLJFTRQKFJYZQN-YVLHZVERSA-N 0 0 381.384 3.539 50 30 biogenic GHEARN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)NC1=S ZINC000001178606 209169434 /nfs/dbraw/zinc/16/94/34/209169434.db2.gz OIGGOLINSAQLFP-LICLKQGHSA-N 0 0 399.903 3.560 50 30 GHEARN C=CCn1c(N)c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc21 ZINC000002247224 209169468 /nfs/dbraw/zinc/16/94/68/209169468.db2.gz VGWFORNVARHFJP-UHFFFAOYSA-N 0 0 391.862 3.936 50 30 GHEARN C=CCOc1ccc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC ZINC000012886668 209164945 /nfs/dbraw/zinc/16/49/45/209164945.db2.gz IXWWBLXXYREFON-OAHLLOKOSA-N 0 0 399.443 3.836 50 30 GHEARN C=CCn1c(S[C@@H](C)c2nc(-c3ccncc3)no2)nnc1-c1cccnc1 ZINC000008726950 209162406 /nfs/dbraw/zinc/16/24/06/209162406.db2.gz YMEWOJICJXCMNO-ZDUSSCGKSA-N 0 0 391.460 3.824 50 30 GHEARN C=CCn1c(SCc2occc2C(=O)OCC)nc2sccc2c1=O ZINC000008935416 209160899 /nfs/dbraw/zinc/16/08/99/209160899.db2.gz GZEKTAIHOKNFQE-UHFFFAOYSA-N 0 0 376.459 3.706 50 30 GHEARN C=CCNc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 ZINC000007843419 209154022 /nfs/dbraw/zinc/15/40/22/209154022.db2.gz POIMIZYZJIOGQM-UHFFFAOYSA-N 0 0 377.535 3.973 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005079577 209141238 /nfs/dbraw/zinc/14/12/38/209141238.db2.gz ZZTZREOFIYHOCK-ONOODXEBSA-N 0 0 376.412 3.707 50 30 GHEARN C=CCn1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000004845740 209139505 /nfs/dbraw/zinc/13/95/05/209139505.db2.gz IMGUAYOUPCINDP-VVBXCHJUSA-N 0 0 384.457 3.815 50 30 GHEARN C=CCN(C(=O)CSc1nc2ccsc2c(=O)n1CC)c1ccccc1 ZINC000006918897 209142303 /nfs/dbraw/zinc/14/23/03/209142303.db2.gz YGWDEJHMGZZSPF-UHFFFAOYSA-N 0 0 385.514 3.789 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C(C)C)cc2)c1 ZINC000006919354 209142475 /nfs/dbraw/zinc/14/24/75/209142475.db2.gz KTKKEMBXRFKKDT-UHFFFAOYSA-N 0 0 376.453 3.666 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1)S(C)(=O)=O ZINC000002873214 211791124 /nfs/dbraw/zinc/79/11/24/211791124.db2.gz AGXOCMNJVORCNK-UHFFFAOYSA-N 0 0 378.881 3.853 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NCCc1ccccc1 ZINC000002860829 211787783 /nfs/dbraw/zinc/78/77/83/211787783.db2.gz DLBRVORQZJQNOD-UHFFFAOYSA-N 0 0 392.528 3.506 50 30 GHEARN CCS(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000004585823 211547832 /nfs/dbraw/zinc/54/78/32/211547832.db2.gz ZVJGSUVHWOFHSQ-UHFFFAOYSA-N 0 0 388.514 3.935 50 30 GHEARN C[C@H](C(=O)Nc1cc(Cl)ccc1C#N)n1nc(-c2ccc(F)cc2)ccc1=O ZINC000049025889 211456172 /nfs/dbraw/zinc/45/61/72/211456172.db2.gz KDGKKVHHOVBOQI-GFCCVEGCSA-N 0 0 396.809 3.774 50 30 GHEARN CC1(C)Cc2c(C#N)c(OCCOc3ccccc3)nc(N3CCCC3)c2CO1 ZINC000071280041 211042960 /nfs/dbraw/zinc/04/29/60/211042960.db2.gz UIKMSTZRNDYIAA-UHFFFAOYSA-N 0 0 393.487 3.863 50 30 GHEARN N#Cc1c(COC(=O)c2ccc(OCC(F)(F)F)nc2)cn2ccccc12 ZINC000040040103 210766716 /nfs/dbraw/zinc/76/67/16/210766716.db2.gz SVULAQUGGXJVOL-UHFFFAOYSA-N 0 0 375.306 3.504 50 30 GHEARN N#Cc1c(SCC(=O)c2ccccc2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020573320 210348552 /nfs/dbraw/zinc/34/85/52/210348552.db2.gz CSJXMBVQUNUSEC-UHFFFAOYSA-N 0 0 393.512 3.644 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccncc4)nc3c2[C@@H]1c1ccccc1 ZINC000005346788 220859537 /nfs/dbraw/zinc/85/95/37/220859537.db2.gz OIFWWQFDFRCZCL-GOSISDBHSA-N 0 0 383.411 3.574 50 30 GHEARN C=CCSc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000007709681 221006459 /nfs/dbraw/zinc/00/64/59/221006459.db2.gz SZAUCDGBALOOOO-UHFFFAOYSA-N 0 0 377.487 3.927 50 30 GHEARN C[C@@H]1C[C@H](C)CN(c2cc(SCC(=O)Nc3ccc(C#N)cc3)ncn2)C1 ZINC000065133266 136159496 /nfs/dbraw/zinc/15/94/96/136159496.db2.gz QBKYZOYBICVFCM-GASCZTMLSA-N 0 0 381.505 3.561 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)n1 ZINC000067676278 136164760 /nfs/dbraw/zinc/16/47/60/136164760.db2.gz GTOIQHXTJTUBCE-UHFFFAOYSA-N 0 0 380.496 3.593 50 30 GHEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000019840271 518771171 /nfs/dbraw/zinc/77/11/71/518771171.db2.gz QOHKHDAWJZIJTP-UHFFFAOYSA-N 0 0 387.549 3.687 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccccc1 ZINC000006760650 518797247 /nfs/dbraw/zinc/79/72/47/518797247.db2.gz GIGFGHGXQWHVGH-UHFFFAOYSA-N 0 0 389.864 3.767 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CCn1cnc2ccccc21 ZINC000055211714 518799463 /nfs/dbraw/zinc/79/94/63/518799463.db2.gz DLLXYQIOKGLFOZ-UHFFFAOYSA-N 0 0 387.443 3.691 50 30 GHEARN C=CCN1C(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C(=O)NC1=S ZINC000017122433 518832557 /nfs/dbraw/zinc/83/25/57/518832557.db2.gz NONVXVUKTCSOGG-GDNBJRDFSA-N 0 0 397.412 3.816 50 30 GHEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1 ZINC000007175321 518914193 /nfs/dbraw/zinc/91/41/93/518914193.db2.gz FBABNKIEZLYRJK-OAHLLOKOSA-N 0 0 397.500 3.610 50 30 GHEARN C=CCNc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)s1 ZINC000005618709 518966640 /nfs/dbraw/zinc/96/66/40/518966640.db2.gz BAACZBWUBIBARR-UHFFFAOYSA-N 0 0 389.550 3.857 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCc1ccccc1 ZINC000004600195 518971084 /nfs/dbraw/zinc/97/10/84/518971084.db2.gz VYRXHGMRFYWXRX-HXUWFJFHSA-N 0 0 378.428 3.623 50 30 GHEARN C=CCn1c(=N)c(-c2nc3ccccc3s2)cc2c1nc1ccccn1c2=O ZINC000100706964 519150785 /nfs/dbraw/zinc/15/07/85/519150785.db2.gz DJCOMGLWIHHORA-UHFFFAOYSA-N 0 0 385.452 3.591 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccccc2c1=O ZINC000003334670 519209244 /nfs/dbraw/zinc/20/92/44/519209244.db2.gz IFMBUHVYNUHZRK-OAHLLOKOSA-N 0 0 379.485 3.552 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)N2CCCC2)nc2scc(C3CC3)c2c1=O ZINC000007653583 519250131 /nfs/dbraw/zinc/25/01/31/519250131.db2.gz HQWLCHUCIUHZAD-LBPRGKRZSA-N 0 0 389.546 3.624 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1ccncc1 ZINC000010492081 519254837 /nfs/dbraw/zinc/25/48/37/519254837.db2.gz ACIUEVLTFIKQLB-BZUAXINKSA-N 0 0 385.537 3.796 50 30 GHEARN CC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O ZINC000009547640 519422901 /nfs/dbraw/zinc/42/29/01/519422901.db2.gz YBBJVGPGGNQONG-FXBPXSCXSA-N 0 0 386.787 3.791 50 30 GHEARN CCOC(=O)C(=CNC(C)(C)C)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000100032731 520394723 /nfs/dbraw/zinc/39/47/23/520394723.db2.gz UVZZVPKKLWJKFR-NTMALXAHSA-N 0 0 389.235 3.919 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C#N)Cc2ccc(C)cc2)nc1 ZINC000054169693 520808026 /nfs/dbraw/zinc/80/80/26/520808026.db2.gz FFODWEXLJOMHLL-QGZVFWFLSA-N 0 0 389.546 3.648 50 30 GHEARN CCN(CC)c1ccc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)cc1 ZINC000002798421 520882579 /nfs/dbraw/zinc/88/25/79/520882579.db2.gz QISDOGJSFGUWHH-LPYMAVHISA-N 0 0 379.464 3.540 50 30 GHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O ZINC000005901229 521216964 /nfs/dbraw/zinc/21/69/64/521216964.db2.gz KPEAYAPUFVLCFZ-JFENUBAZSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(N(C)C)c([N+](=O)[O-])c2)c1C ZINC000005935373 521358250 /nfs/dbraw/zinc/35/82/50/521358250.db2.gz QNVWDVQNCBFECY-CSKARUKUSA-N 0 0 385.420 3.679 50 30 GHEARN CCN=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000100064722 521508583 /nfs/dbraw/zinc/50/85/83/521508583.db2.gz FTCFZEHIRWFPEI-SFHVURJKSA-N 0 0 397.500 3.748 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N\c1ccccc1 ZINC000016949306 521533053 /nfs/dbraw/zinc/53/30/53/521533053.db2.gz BNVLEFPCENDIEC-NKWDDMGQSA-N 0 0 395.484 3.869 50 30 GHEARN CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)N1CCC[C@H](C(F)(F)F)C1 ZINC000082071310 521805470 /nfs/dbraw/zinc/80/54/70/521805470.db2.gz AVYMPTCQCIXQNK-ZBFHGGJFSA-N 0 0 399.457 3.958 50 30 GHEARN COc1cc(Br)c(/C=C2/Cc3c(cccc3O)C2=O)cc1OC ZINC000058481262 522019915 /nfs/dbraw/zinc/01/99/15/522019915.db2.gz FOPZTAFQPLNARV-WDZFZDKYSA-N 0 0 375.218 3.994 50 30 GHEARN COc1cc(C(=O)/C=C/c2cc(Br)c(O)c(OC)c2)ccc1O ZINC000006646400 522049085 /nfs/dbraw/zinc/04/90/85/522049085.db2.gz DVZOSNUVMCEGKH-HWKANZROSA-N 0 0 379.206 3.774 50 30 GHEARN COc1cc([C@@H]2C(C(C)=O)C(C)=Nc3ncnn32)ccc1OCc1ccccc1 ZINC000000915047 522917796 /nfs/dbraw/zinc/91/77/96/522917796.db2.gz UOFFBFGRHNHYBT-OAQYLSRUSA-N 0 0 390.443 3.744 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(CCc4ccccc4)CC3=O)n2)cc1 ZINC000013551396 523162549 /nfs/dbraw/zinc/16/25/49/523162549.db2.gz QIAVUVJHXJKENW-UHFFFAOYSA-N 0 0 391.496 3.573 50 30 GHEARN COc1ccc(/C(C)=N\N2CCN(Cc3ccccc3Cl)CC2)cc1OC ZINC000019893451 523365496 /nfs/dbraw/zinc/36/54/96/523365496.db2.gz YQBCQHHWQQFJBZ-KQWNVCNZSA-N 0 0 387.911 3.899 50 30 GHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1 ZINC000102675442 523739832 /nfs/dbraw/zinc/73/98/32/523739832.db2.gz UTECRXDXICGDJW-CQSZACIVSA-N 0 0 375.359 3.558 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874782 523790495 /nfs/dbraw/zinc/79/04/95/523790495.db2.gz FFCPCFKPSRLYRE-DPEHCCBOSA-N 0 0 396.226 3.655 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc([N+](=O)[O-])s1 ZINC000032940008 524034431 /nfs/dbraw/zinc/03/44/31/524034431.db2.gz BJMUSPKBATTWDT-YBEGLDIGSA-N 0 0 386.429 3.694 50 30 GHEARN Cc1cc(C)cc(OCCN(C)CC(=O)Nc2nnc(-c3ccccc3)o2)c1 ZINC000026908992 524448406 /nfs/dbraw/zinc/44/84/06/524448406.db2.gz RTMMAAJBURAALR-UHFFFAOYSA-N 0 0 380.448 3.952 50 30 GHEARN Cc1cc(C)[nH+]c(NNC=C2c3ccccc3C(=O)C(c3ccccc3)=C2[O-])n1 ZINC000017730245 524589069 /nfs/dbraw/zinc/58/90/69/524589069.db2.gz HKVZMZKQCGSCLI-ACSPXDACSA-N 0 0 384.439 3.600 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)cc2)no1 ZINC000102803497 525047810 /nfs/dbraw/zinc/04/78/10/525047810.db2.gz BPRAOZFDQKEWQJ-GROYHEBESA-N 0 0 380.425 3.979 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000102878076 525383295 /nfs/dbraw/zinc/38/32/95/525383295.db2.gz BOZNINNRXGFAMQ-NHFXJNLRSA-N 0 0 386.407 3.717 50 30 GHEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000019772314 525385134 /nfs/dbraw/zinc/38/51/34/525385134.db2.gz QIYDSOFICXGVMH-FQEVSTJZSA-N 0 0 399.487 3.956 50 30 GHEARN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccs3)c2c1 ZINC000008023998 525489425 /nfs/dbraw/zinc/48/94/25/525489425.db2.gz GSJMQEJYYUTRDY-LJQANCHMSA-N 0 0 396.468 3.765 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1F ZINC000017971683 526027311 /nfs/dbraw/zinc/02/73/11/526027311.db2.gz HBOPIZWSYDAOFM-IBGZPJMESA-N 0 0 392.386 3.901 50 30 GHEARN Cc1cc(C2N=NC(=S)N2N=Cc2cccc(OCc3ccccc3)c2)n[nH]1 ZINC000009374961 526060405 /nfs/dbraw/zinc/06/04/05/526060405.db2.gz NYWQUFTXMJDTSI-CIAFOILYSA-N 0 0 390.472 3.727 50 30 GHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C\C(=O)c1cc2ccccc2o1 ZINC000096843590 526307120 /nfs/dbraw/zinc/30/71/20/526307120.db2.gz IAOXFMSUNWYDBU-PTZVLDCSSA-N 0 0 384.457 3.502 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)s1 ZINC000102803428 526354809 /nfs/dbraw/zinc/35/48/09/526354809.db2.gz CBKVCNXZQCIFQE-GROYHEBESA-N 0 0 391.452 3.781 50 30 GHEARN Oc1cccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1 ZINC000004673112 526356915 /nfs/dbraw/zinc/35/69/15/526356915.db2.gz RPUOELWTBREXST-CJLVFECKSA-N 0 0 380.496 3.609 50 30 GHEARN Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1 ZINC000004776300 526378079 /nfs/dbraw/zinc/37/80/79/526378079.db2.gz UDGSCPSIPPVQKX-UHFFFAOYSA-N 0 0 383.292 3.562 50 30 GHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)s1 ZINC000002704471 526689517 /nfs/dbraw/zinc/68/95/17/526689517.db2.gz UAFMOCINILLFBA-MRXNPFEDSA-N 0 0 395.440 3.526 50 30 GHEARN Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1cccc(C#Cc2cccs2)c1 ZINC000036803484 526793676 /nfs/dbraw/zinc/79/36/76/526793676.db2.gz QYZJINSLPYKPLX-UHFFFAOYSA-N 0 0 389.436 3.549 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102865894 526955295 /nfs/dbraw/zinc/95/52/95/526955295.db2.gz TZFCRLPLZQACRM-GHNGSUTGSA-N 0 0 394.814 3.950 50 30 GHEARN O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000102515437 526957750 /nfs/dbraw/zinc/95/77/50/526957750.db2.gz IPAYMLVTMYUGJD-DYEZFNIYSA-N 0 0 383.407 3.659 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3ccc(F)cc3)C12 ZINC000017028094 527024912 /nfs/dbraw/zinc/02/49/12/527024912.db2.gz GGZIOZHHWPZWLN-RNODOKPDSA-N 0 0 376.391 3.539 50 30 GHEARN Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCCCC#N ZINC000004413127 527070531 /nfs/dbraw/zinc/07/05/31/527070531.db2.gz YPNVICCBGKEIPD-UHFFFAOYSA-N 0 0 389.484 3.727 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)c1ccc(OC)c(Br)c1 ZINC000008745161 527302605 /nfs/dbraw/zinc/30/26/05/527302605.db2.gz KIJRQMYRHUDKTB-UHFFFAOYSA-N 0 0 382.283 3.519 50 30 GHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2ccccc2c1 ZINC000013165385 527371311 /nfs/dbraw/zinc/37/13/11/527371311.db2.gz MLANHXPZROPLNN-UHFFFAOYSA-N 0 0 393.468 3.563 50 30 GHEARN Cc1csc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCC3)n1 ZINC000009245156 560211167 /nfs/dbraw/zinc/21/11/67/560211167.db2.gz OQPKODFAFXMGNC-UHFFFAOYSA-N 0 0 398.435 3.957 50 30 in-vitro GHEARN CCc1ccc(NC(=NC(=O)c2cccc(OC)c2)NC[C@H]2CCCO2)cc1 ZINC000046133371 570212106 /nfs/dbraw/zinc/21/21/06/570212106.db2.gz PKGFFNKYXBMYEK-HXUWFJFHSA-N 0 0 381.476 3.635 50 30 GHEARN C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000012343765 570236685 /nfs/dbraw/zinc/23/66/85/570236685.db2.gz YEWKQHQLRAGUFW-NXVVXOECSA-N 0 0 382.466 3.584 50 30 GHEARN O=C(C#Cc1ccccc1)N[C@@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000015064730 570246483 /nfs/dbraw/zinc/24/64/83/570246483.db2.gz UTDDMILKVSJZLJ-LJQANCHMSA-N 0 0 377.394 3.696 50 30 GHEARN C=CCn1c(C)nnc1SCc1ccc(OC)c(OC)c1Br ZINC000048368603 570248109 /nfs/dbraw/zinc/24/81/09/570248109.db2.gz DBYJMDIDXCZCDL-UHFFFAOYSA-N 0 0 384.299 3.845 50 30 GHEARN N#C[C@@H](C(=O)c1cccc(NC(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000049396440 570263335 /nfs/dbraw/zinc/26/33/35/570263335.db2.gz DLRYGPDWKSRAFW-LLVKDONJSA-N 0 0 382.729 3.734 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)C)cc1 ZINC000020568851 570268614 /nfs/dbraw/zinc/26/86/14/570268614.db2.gz FIJMEUZXYFATTA-OAQYLSRUSA-N 0 0 399.487 3.631 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1cccs1)c1ccccc1 ZINC000012272200 570280010 /nfs/dbraw/zinc/28/00/10/570280010.db2.gz XFNCCUNOJLPICJ-OAQYLSRUSA-N 0 0 391.496 3.763 50 30 GHEARN N#Cc1ccccc1NC(=O)C(=O)NCCc1ccc(-c2ccsc2)s1 ZINC000575414056 570302966 /nfs/dbraw/zinc/30/29/66/570302966.db2.gz NKXHTOAHZVPEQQ-UHFFFAOYSA-N 0 0 381.482 3.646 50 30 GHEARN COc1cc(COC(=O)COc2ccccc2C#N)cc(Cl)c1OC(F)F ZINC000024832042 570310253 /nfs/dbraw/zinc/31/02/53/570310253.db2.gz GJOJEWNOKBXJOS-UHFFFAOYSA-N 0 0 397.761 3.944 50 30 GHEARN O=C(NC(Nc1cccc(F)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 ZINC000003103510 570328595 /nfs/dbraw/zinc/32/85/95/570328595.db2.gz CNLAUIYALSYTRN-UHFFFAOYSA-N 0 0 381.251 3.884 50 30 GHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1OC ZINC000050043862 570328894 /nfs/dbraw/zinc/32/88/94/570328894.db2.gz WDZKOLZTHCOLRZ-UHFFFAOYSA-N 0 0 386.521 3.681 50 30 GHEARN C/C(=N/OCc1nc2c3cnn(-c4ccc(C)cc4)c3ncn2n1)c1ccccc1 ZINC000004889233 570356488 /nfs/dbraw/zinc/35/64/88/570356488.db2.gz SYVWVCVVXCLRCY-YUMHPJSZSA-N 0 0 397.442 3.712 50 30 GHEARN CC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000004940437 570376555 /nfs/dbraw/zinc/37/65/55/570376555.db2.gz FFNJZZGPBUHMTG-NSJLDRRZSA-N 0 0 382.445 3.839 50 30 GHEARN C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000002893024 570392777 /nfs/dbraw/zinc/39/27/77/570392777.db2.gz MJBMFCNREZVNOJ-LSDHHAIUSA-N 0 0 386.473 3.945 50 30 GHEARN O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914770 570417769 /nfs/dbraw/zinc/41/77/69/570417769.db2.gz HQEKYGZCMPZLOV-RHSMWYFYSA-N 0 0 380.375 3.738 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc1OC ZINC000004915326 570417774 /nfs/dbraw/zinc/41/77/74/570417774.db2.gz SQWCXXINEAFUAB-GDBMZVCRSA-N 0 0 395.430 3.847 50 30 GHEARN Cc1cc(C)n(-c2cc(NN=Cc3c(F)c(F)c(F)c(F)c3F)nc(C)n2)n1 ZINC000004947089 570419309 /nfs/dbraw/zinc/41/93/09/570419309.db2.gz ZNUKCYRNMHQJRO-TXNBCWFRSA-N 0 0 396.323 3.729 50 30 GHEARN CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1 ZINC000005047806 570425917 /nfs/dbraw/zinc/42/59/17/570425917.db2.gz VGWHTYFBNXGJDS-KKJJZKEWSA-N 0 0 387.892 3.903 50 30 GHEARN O=C1CCCC2=C1[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1N2 ZINC000005104848 570429798 /nfs/dbraw/zinc/42/97/98/570429798.db2.gz SSJRBQPNYMQLJB-FQEVSTJZSA-N 0 0 379.372 3.909 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000248009673 570434746 /nfs/dbraw/zinc/43/47/46/570434746.db2.gz VGRWYYAIMNFKMI-BHIFYINESA-N 0 0 395.418 3.609 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006197187 570471452 /nfs/dbraw/zinc/47/14/52/570471452.db2.gz JTCKYSYEJBNINA-MRXNPFEDSA-N 0 0 395.396 3.694 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)cc1 ZINC000006552133 570474829 /nfs/dbraw/zinc/47/48/29/570474829.db2.gz CAOBBMAOFMMFRN-UHFFFAOYSA-N 0 0 376.437 3.985 50 30 GHEARN N#Cc1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Br)cc1 ZINC000221527015 570484213 /nfs/dbraw/zinc/48/42/13/570484213.db2.gz ZYYVCYXAIOYZLD-UHFFFAOYSA-N 0 0 391.168 3.567 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000005465555 570500029 /nfs/dbraw/zinc/50/00/29/570500029.db2.gz XWBZBPVGRFVHIE-NRFANRHFSA-N 0 0 389.455 3.697 50 30 GHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 ZINC000008398564 570530963 /nfs/dbraw/zinc/53/09/63/570530963.db2.gz OEWZBXPUDUMHJC-UHFFFAOYSA-N 0 0 386.521 3.534 50 30 GHEARN COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)c1 ZINC000062001286 570555379 /nfs/dbraw/zinc/55/53/79/570555379.db2.gz JMCGLZFEQPGSLA-JMIUGGIZSA-N 0 0 393.439 3.943 50 30 biogenic GHEARN O=C1CCCC2=C1[C@H](c1ccccc1)c1c3nc(-c4ccco4)nn3cnc1O2 ZINC000005352010 570559532 /nfs/dbraw/zinc/55/95/32/570559532.db2.gz FAJUQGLAMLDVCZ-KRWDZBQOSA-N 0 0 384.395 3.916 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000006754755 570570724 /nfs/dbraw/zinc/57/07/24/570570724.db2.gz DEIWZHKHOPLXRE-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN Cc1cccnc1NC(=O)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003101491 570596950 /nfs/dbraw/zinc/59/69/50/570596950.db2.gz CFCBMZCOXAHEJA-NSHDSACASA-N 0 0 382.182 3.523 50 30 GHEARN COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1Cn1cc(Cl)cn1 ZINC000006827978 570625454 /nfs/dbraw/zinc/62/54/54/570625454.db2.gz WNUIRFOBWCTPFI-HWKANZROSA-N 0 0 391.258 3.876 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)cc1 ZINC000005079589 570656716 /nfs/dbraw/zinc/65/67/16/570656716.db2.gz TUBRPNBRHDFVJX-UKYUDJEDSA-N 0 0 381.428 3.844 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-n2cnnn2)c1 ZINC000006879860 570670213 /nfs/dbraw/zinc/67/02/13/570670213.db2.gz IIFQIDTYTUCSBN-UHFFFAOYSA-N 0 0 398.451 3.937 50 30 GHEARN O=C(/C=C/c1ccccc1OCc1cccnc1)c1ccc2c(c1)NC(=O)CO2 ZINC000058391895 570730761 /nfs/dbraw/zinc/73/07/61/570730761.db2.gz WPERKSQGLHDOQN-VQHVLOKHSA-N 0 0 386.407 3.888 50 30 GHEARN Cc1csc(C2=C(N)N(CC(c3ccccc3)c3ccccc3)CC2=O)n1 ZINC000013689187 570775080 /nfs/dbraw/zinc/77/50/80/570775080.db2.gz MVZNVGWLTFGBPS-UHFFFAOYSA-N 0 0 375.497 3.796 50 30 GHEARN COc1ccc2[nH]cc(/C=C3/S/C(=N\c4nnc(C)s4)N(C)C3=O)c2c1 ZINC000013691250 570776038 /nfs/dbraw/zinc/77/60/38/570776038.db2.gz QHOUSASVXQLZJW-PAGIZCKBSA-N 0 0 385.474 3.570 50 30 GHEARN CC[C@@H](c1nnc(Sc2ccc(C#N)cn2)n1-c1ccc(OC)cc1)N(C)C ZINC000012528056 570832721 /nfs/dbraw/zinc/83/27/21/570832721.db2.gz VYQDSPVVWIHTOV-KRWDZBQOSA-N 0 0 394.504 3.706 50 30 GHEARN CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000012539855 570838924 /nfs/dbraw/zinc/83/89/24/570838924.db2.gz JQFIEZOIVXVGLA-UHFFFAOYSA-N 0 0 378.432 3.552 50 30 GHEARN COc1cc([C@H](C)NS(=O)(=O)c2cccc(C#N)c2)ccc1OCC(C)C ZINC000032831164 570844962 /nfs/dbraw/zinc/84/49/62/570844962.db2.gz RTXMSYOERCQBLK-HNNXBMFYSA-N 0 0 388.489 3.641 50 30 GHEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)Cc2ccco2)cc1 ZINC000012550611 570854433 /nfs/dbraw/zinc/85/44/33/570854433.db2.gz FLKQTAIYSRSJTR-UHFFFAOYSA-N 0 0 392.459 3.638 50 30 GHEARN Cn1c2cc(C#N)ccc2nc1NCc1cn(-c2cccc(Cl)c2Cl)nn1 ZINC000170597586 570855630 /nfs/dbraw/zinc/85/56/30/570855630.db2.gz NCWWAXZHEJAVNE-UHFFFAOYSA-N 0 0 398.257 3.945 50 30 GHEARN COCCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000104266802 570898957 /nfs/dbraw/zinc/89/89/57/570898957.db2.gz KVQNMRZSCXMQEI-AWQFTUOYSA-N 0 0 384.383 3.662 50 30 GHEARN Cc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N\O)cc1 ZINC000005745124 570919921 /nfs/dbraw/zinc/91/99/21/570919921.db2.gz NOZXGYGSNGFYJO-VUSVCRIZSA-N 0 0 379.504 3.515 50 30 GHEARN C[C@@H]1CCc2sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C#N)c2C1 ZINC000004072563 570929869 /nfs/dbraw/zinc/92/98/69/570929869.db2.gz UOLRWBWZDKYMGH-GFCCVEGCSA-N 0 0 393.468 3.650 50 30 GHEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1cc(Br)cs1 ZINC000052847759 570950884 /nfs/dbraw/zinc/95/08/84/570950884.db2.gz YYBQTJNVJBFJLA-NSHDSACASA-N 0 0 378.295 3.841 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC ZINC000007985629 570997777 /nfs/dbraw/zinc/99/77/77/570997777.db2.gz NTGFGHHOFCKXFA-UHFFFAOYSA-N 0 0 376.913 3.911 50 30 GHEARN Cc1ccc(COc2cccc(C=NNS(=O)(=O)c3ccccc3)c2)cc1 ZINC000252591391 571001049 /nfs/dbraw/zinc/00/10/49/571001049.db2.gz BAYRGILCDAYVPD-UHFFFAOYSA-N 0 0 380.469 3.886 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000007763733 571033495 /nfs/dbraw/zinc/03/34/95/571033495.db2.gz QAHCELFKRLRWGJ-XIKOKIGWSA-N 0 0 389.550 3.877 50 30 GHEARN C=CCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000004943001 571043269 /nfs/dbraw/zinc/04/32/69/571043269.db2.gz QPCLWXVZNQCPKB-UHFFFAOYSA-N 0 0 385.855 3.712 50 30 GHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(OCC)cc3)sc2C1 ZINC000004281030 571044349 /nfs/dbraw/zinc/04/43/49/571044349.db2.gz ZEGOVHPKDSDFGP-UHFFFAOYSA-N 0 0 399.472 3.785 50 30 GHEARN CCCOC(=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1)SC ZINC000254807656 844264417 /nfs/dbraw/zinc/26/44/17/844264417.db2.gz AISUBTGZMCSDFD-XFMFPYRTSA-N 0 0 376.503 3.968 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000067109135 844702757 /nfs/dbraw/zinc/70/27/57/844702757.db2.gz WBQRACRLHVNTJF-HOTGVXAUSA-N 0 0 390.361 3.637 50 30 GHEARN C[C@H](/N=C1\SCCN1C(=O)c1cc(=O)[nH]c2ccccc21)c1ccccc1 ZINC000016045246 847193310 /nfs/dbraw/zinc/19/33/10/847193310.db2.gz DRQOFZZSIOAHNH-MOHKDSSBSA-N 0 0 377.469 3.834 50 30 GHEARN C[C@@H](C(=O)Nc1cc(Cl)ccc1C#N)n1nc(-c2cccs2)ccc1=O ZINC000056905917 861834834 /nfs/dbraw/zinc/83/48/34/861834834.db2.gz BFVSMYAMXAXOLE-NSHDSACASA-N 0 0 384.848 3.697 50 30 GHEARN O=c1[nH]ncc(NN=Cc2cccc(OCc3ccccc3)c2)c1Br ZINC000031833885 862711815 /nfs/dbraw/zinc/71/18/15/862711815.db2.gz QZUGXQRGLFAOHZ-JMIUGGIZSA-N 0 0 399.248 3.970 50 30 GHEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033477 862728351 /nfs/dbraw/zinc/72/83/51/862728351.db2.gz KFAIRRMYSRRRHG-CQSZACIVSA-N 0 0 394.272 3.953 50 30 GHEARN Cc1cccc2sc(NC(=O)c3sc4nc(N)c(C#N)cc4c3N)nc21 ZINC000039398408 856422413 /nfs/dbraw/zinc/42/24/13/856422413.db2.gz KNNWHVKYPZVOBN-UHFFFAOYSA-N 0 0 380.458 3.503 50 30 GHEARN CC1CCN(C(=O)[C@@H]2CCCN(c3oc(-c4cccs4)nc3C#N)C2)CC1 ZINC000041157771 857181902 /nfs/dbraw/zinc/18/19/02/857181902.db2.gz CKEIXDYJAOQSAB-OAHLLOKOSA-N 0 0 384.505 3.750 50 30 GHEARN C=CCc1ccc(OCC(=O)N2CCc3[nH]c4ccccc4c3C2)c(OC)c1 ZINC000009901593 857369373 /nfs/dbraw/zinc/36/93/73/857369373.db2.gz KAJPKBDWZVNZRC-UHFFFAOYSA-N 0 0 376.456 3.869 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@H](C)C2)nc2ccccc2c1=O ZINC000010093235 857407037 /nfs/dbraw/zinc/40/70/37/857407037.db2.gz VLJKYMNQIYCEPP-OWCLPIDISA-N 0 0 385.533 3.568 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccncc1 ZINC000009096000 857476484 /nfs/dbraw/zinc/47/64/84/857476484.db2.gz DPOMRJMSUDPHQG-UHFFFAOYSA-N 0 0 392.488 3.599 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc4c(c3)CCCC4)sc2C1 ZINC000004275206 862923937 /nfs/dbraw/zinc/92/39/37/862923937.db2.gz SPPIXYCAZSCYCI-UHFFFAOYSA-N 0 0 379.485 3.655 50 30 GHEARN N#Cc1c(NC(=O)[C@@H]2Cc3ccc(Cl)cc3C(=O)O2)sc2c1CCCC2 ZINC000008020877 863007932 /nfs/dbraw/zinc/00/79/32/863007932.db2.gz NQBASQHPDFFCGU-HNNXBMFYSA-N 0 0 386.860 3.872 50 30 GHEARN N#C[C@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002438969 859180201 /nfs/dbraw/zinc/18/02/01/859180201.db2.gz XUGUBUZSAXOTHX-SFHVURJKSA-N 0 0 386.455 3.971 50 30 GHEARN CC1(C)Cc2c(C#N)c(SCc3ccccc3)nc(N3CCOCC3)c2CO1 ZINC000012384531 859252818 /nfs/dbraw/zinc/25/28/18/859252818.db2.gz DASVZNAAIZXGLA-UHFFFAOYSA-N 0 0 395.528 3.933 50 30 GHEARN O=C(NCC#CCN1CCc2ccccc2C1)Nc1ccccc1C(F)(F)F ZINC000077197659 859510550 /nfs/dbraw/zinc/51/05/50/859510550.db2.gz RNIJFFKTRMTHAW-UHFFFAOYSA-N 0 0 387.405 3.889 50 30 GHEARN COc1ccc(/C=C\C(=O)c2ccc(I)cc2)cc1O ZINC000096021465 859879367 /nfs/dbraw/zinc/87/93/67/859879367.db2.gz DAEQDUPNYKMHIB-WAPJZHGLSA-N 0 0 380.181 3.902 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC3(CC2)C[C@@H](CCOCC2CC2)CCO3)c1 ZINC000581810952 870043132 /nfs/dbraw/zinc/04/31/32/870043132.db2.gz IGNQONYDIWMHOC-SFHVURJKSA-N 0 0 382.504 3.776 50 30 GHEARN CCOc1cc(C=NNC(N)=S)ccc1OC(=O)c1cccc2ccccc21 ZINC000252630202 882747760 /nfs/dbraw/zinc/74/77/60/882747760.db2.gz UWXWHZBSRPLXBG-UHFFFAOYSA-N 0 0 393.468 3.625 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)OCc1cn2ccccc2c1C#N ZINC000032898790 889095535 /nfs/dbraw/zinc/09/55/35/889095535.db2.gz OTQQBWBUAJPVAY-BQYQJAHWSA-N 0 0 392.411 3.593 50 30 GHEARN N#Cc1c(=O)[n-]c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc1-c1cccs1 ZINC000003120572 898151546 /nfs/dbraw/zinc/15/15/46/898151546.db2.gz LNGMSGYVLNGIOV-UHFFFAOYSA-N 0 0 398.425 3.666 50 30 GHEARN Cc1ccccc1OCc1nc(C#N)c(N2CCN(c3ccccc3F)CC2)o1 ZINC000027742890 900344644 /nfs/dbraw/zinc/34/46/44/900344644.db2.gz FSMBEPNLSUTZJN-UHFFFAOYSA-N 0 0 392.434 3.899 50 30 GHEARN Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC#N)cc1 ZINC000003511934 901183402 /nfs/dbraw/zinc/18/34/02/901183402.db2.gz LFWKXQBLCCYZLZ-YBEGLDIGSA-N 0 0 377.425 3.724 50 30 GHEARN CCOC(=O)c1c(C)oc2c1/C(=C\NC[C@@H]1CCCO1)C(=O)c1ccccc1-2 ZINC000103164165 904410065 /nfs/dbraw/zinc/41/00/65/904410065.db2.gz NSZUXCORWBQNJQ-IQGJIOQQSA-N 0 0 381.428 3.738 50 30 GHEARN C[C@@H](NC(=O)c1ccccc1NC(=O)CON=Cc1ccco1)c1ccccc1 ZINC000254741709 916947579 /nfs/dbraw/zinc/94/75/79/916947579.db2.gz JGSAXIRJVGIOSV-MRXNPFEDSA-N 0 0 391.427 3.760 50 30 GHEARN C[C@H](NC(=O)c1ccccc1NC(=O)CON=Cc1ccco1)c1ccccc1 ZINC000254741708 916947898 /nfs/dbraw/zinc/94/78/98/916947898.db2.gz JGSAXIRJVGIOSV-INIZCTEOSA-N 0 0 391.427 3.760 50 30 GHEARN CCCN1c2ccccc2C(=NOCC(=O)Nc2c(C)cccc2CC)C1=O ZINC000254402205 1021178239 /nfs/dbraw/zinc/17/82/39/1021178239.db2.gz KSJCYWJKSPTTPM-UHFFFAOYSA-N 0 0 379.460 3.673 50 30 GHEARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1O ZINC000217664318 231030482 /nfs/dbraw/zinc/03/04/82/231030482.db2.gz LJLZVCYPXBRPLP-CYBMUJFWSA-N 0 0 396.395 3.719 50 30 biogenic GHEARN NC(=O)/C(=N\Oc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 ZINC000261494829 231043681 /nfs/dbraw/zinc/04/36/81/231043681.db2.gz KLULDOQZSMDLFI-JJFYIABZSA-N 0 0 378.137 3.676 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019138253 210229232 /nfs/dbraw/zinc/22/92/32/210229232.db2.gz ZAAZUADPYCWTFD-SFHVURJKSA-N 0 0 378.384 3.668 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2)cc1 ZINC000019138510 210228696 /nfs/dbraw/zinc/22/86/96/210228696.db2.gz LTSLEDCOTUMLEE-ICSRJNTNSA-N 0 0 377.440 3.752 50 30 GHEARN CC(C)Oc1cccc([C@H]2NN[C@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171145 210228514 /nfs/dbraw/zinc/22/85/14/210228514.db2.gz YRGSNLVBEKDFTA-MLVQKYMTSA-N 0 0 381.505 3.611 50 30 GHEARN COc1ccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc1OC ZINC000018196799 210216281 /nfs/dbraw/zinc/21/62/81/210216281.db2.gz UUSZZOOQERWZQL-OAQYLSRUSA-N 0 0 379.412 3.997 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018197357 210216356 /nfs/dbraw/zinc/21/63/56/210216356.db2.gz COTJCOIZJPLKFQ-VOJFVSQTSA-N 0 0 393.428 3.664 50 30 GHEARN CC(C)c1ccc(CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1 ZINC000014071699 210101881 /nfs/dbraw/zinc/10/18/81/210101881.db2.gz VRXGYPYVIUXQHU-UHFFFAOYSA-N 0 0 376.504 3.652 50 30 GHEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000013685289 210080312 /nfs/dbraw/zinc/08/03/12/210080312.db2.gz MIMKRMQQSUSCMZ-GOSISDBHSA-N 0 0 392.546 3.645 50 30 GHEARN CC/N=C1\S/C(=C\c2cc(OCC)c(O)cc2Br)C(=O)N1CC ZINC000013555310 210066290 /nfs/dbraw/zinc/06/62/90/210066290.db2.gz GZSFHLWVIMNVMW-ABTZFFQLSA-N 0 0 399.310 3.866 50 30 GHEARN CCc1ccccc1Nc1nc(N)nc(COc2ccc(C#N)cc2Cl)n1 ZINC000012516117 209967467 /nfs/dbraw/zinc/96/74/67/209967467.db2.gz SYRRPACGAFXOGW-UHFFFAOYSA-N 0 0 380.839 3.864 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1 ZINC000007989550 209758258 /nfs/dbraw/zinc/75/82/58/209758258.db2.gz VPDHWHZNPKIGBT-UHFFFAOYSA-N 0 0 385.880 3.608 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2)cc1 ZINC000006819577 209694060 /nfs/dbraw/zinc/69/40/60/209694060.db2.gz NZTJOYZPOWEGPD-VQIMIIECSA-N 0 0 377.440 3.708 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)cc1 ZINC000006099602 209630008 /nfs/dbraw/zinc/63/00/08/209630008.db2.gz KIYQXGGPMXWJDH-UHFFFAOYSA-N 0 0 378.244 3.639 50 30 GHEARN N#Cc1c2c(sc1NC(=O)C1=NN(c3ccccc3)C(=O)CC1)CCCC2 ZINC000005973127 209624064 /nfs/dbraw/zinc/62/40/64/209624064.db2.gz JGGHEQGVQYEWLJ-UHFFFAOYSA-N 0 0 378.457 3.620 50 30 GHEARN CC(C)c1ccc(C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)NC2=O)cc1 ZINC000005836408 209617306 /nfs/dbraw/zinc/61/73/06/209617306.db2.gz DTIKKWQSTMNAHI-AGKWGAAGSA-N 0 0 396.472 3.882 50 30 GHEARN Cc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000004704185 209515488 /nfs/dbraw/zinc/51/54/88/209515488.db2.gz KXXUGLSQAKSEHW-FQEVSTJZSA-N 0 0 384.443 3.694 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000004618465 209502842 /nfs/dbraw/zinc/50/28/42/209502842.db2.gz CCIDWYOPTCCWDO-SCLBCKFNSA-N 0 0 385.847 3.608 50 30 GHEARN CCCCCCCCCCn1c(N[C@H](C)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000002520853 209367761 /nfs/dbraw/zinc/36/77/61/209367761.db2.gz JMBYYQXNCKLDAP-OAHLLOKOSA-N 0 0 377.533 3.774 50 30 GHEARN N#Cc1cccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)c1 ZINC000002627361 209372133 /nfs/dbraw/zinc/37/21/33/209372133.db2.gz RNUAGVMTWKQYLJ-UHFFFAOYSA-N 0 0 380.407 3.569 50 30 GHEARN C=CCOc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000002123583 209347584 /nfs/dbraw/zinc/34/75/84/209347584.db2.gz YJSGBSNKWATKHZ-FSJBWODESA-N 0 0 395.484 3.792 50 30 GHEARN CCN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O ZINC000001408595 209326218 /nfs/dbraw/zinc/32/62/18/209326218.db2.gz YUSXHJQXLIFSGO-UHFFFAOYSA-N 0 0 396.512 3.748 50 30 GHEARN CCOc1ccc([C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1 ZINC000001187567 209311428 /nfs/dbraw/zinc/31/14/28/209311428.db2.gz JPWYSGZWDCTHSR-LEWJYISDSA-N 0 0 393.418 3.815 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000001142918 209304904 /nfs/dbraw/zinc/30/49/04/209304904.db2.gz RLWWTABSEXLUQS-MHWRWJLKSA-N 0 0 381.409 3.569 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000001117424 209302656 /nfs/dbraw/zinc/30/26/56/209302656.db2.gz SXKPHEKBJGALLS-HNNXBMFYSA-N 0 0 385.464 3.974 50 30 GHEARN NC(=S)N/N=C/c1cccc(OC(=O)c2sc3ccccc3c2Cl)c1 ZINC000001090071 209299301 /nfs/dbraw/zinc/29/93/01/209299301.db2.gz XZTRXKVWUTXXLE-AWQFTUOYSA-N 0 0 389.889 3.941 50 30 GHEARN N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000001093931 209299078 /nfs/dbraw/zinc/29/90/78/209299078.db2.gz RAKWDQWMBUADHW-ZQFKLAOWSA-N 0 0 390.442 3.757 50 30 GHEARN CNC(=S)N/N=C/c1c(Sc2ccc(Cl)cc2)nc2sccn12 ZINC000001035795 209290991 /nfs/dbraw/zinc/29/09/91/209290991.db2.gz PVQLCPXPTCDFQA-CAOOACKPSA-N 0 0 381.939 3.628 50 30 GHEARN COc1cccc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)c1 ZINC000000937252 209280271 /nfs/dbraw/zinc/28/02/71/209280271.db2.gz CBAYGLLQGXKTRW-INIZCTEOSA-N 0 0 397.500 3.844 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000000870238 209274556 /nfs/dbraw/zinc/27/45/56/209274556.db2.gz LSFQNRBVPUTPPX-LTUQMTLXSA-N 0 0 389.427 3.945 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)cc1 ZINC000000676066 209258403 /nfs/dbraw/zinc/25/84/03/209258403.db2.gz FUGYZJBNZYLCKD-INIZCTEOSA-N 0 0 376.250 3.590 50 30 GHEARN COC(=O)[C@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000006167237 209233022 /nfs/dbraw/zinc/23/30/22/209233022.db2.gz FPQPJVULYNCIEC-GJUHEBOISA-N 0 0 398.411 3.569 50 30 biogenic GHEARN C=CCNC(=O)CCc1c(-c2ccc(Br)cc2)nc2ccccn21 ZINC000064675779 212073880 /nfs/dbraw/zinc/07/38/80/212073880.db2.gz SENWLOKATLOHFU-UHFFFAOYSA-N 0 0 384.277 3.999 50 30 GHEARN C=CCSc1ccccc1NC(=O)CN1CCN(Cc2cccs2)CC1 ZINC000026300007 209178814 /nfs/dbraw/zinc/17/88/14/209178814.db2.gz YUSKQHJELCYFAE-UHFFFAOYSA-N 0 0 387.574 3.783 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccco1)N(C(C)=O)c1ccccc1-2 ZINC000002113540 209169663 /nfs/dbraw/zinc/16/96/63/209169663.db2.gz QRJQMLQJPJKBLS-GOSISDBHSA-N 0 0 380.429 3.854 50 30 GHEARN CCCC1(c2c(F)c(F)c(C#N)c(F)c2F)C(=O)OC2(CCCCC2)OC1=O ZINC000328579175 209166106 /nfs/dbraw/zinc/16/61/06/209166106.db2.gz YAKREKYYFSATAN-UHFFFAOYSA-N 0 0 399.340 3.913 50 30 GHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)Cc2ccccc2C)nc1C ZINC000012824460 209164309 /nfs/dbraw/zinc/16/43/09/209164309.db2.gz BKEKXAJZEIHSFW-UHFFFAOYSA-N 0 0 385.518 3.674 50 30 GHEARN C=CCNc1nc2ccccc2n1-c1cnn(-c2ccccc2)c(=O)c1Cl ZINC000008425033 209161268 /nfs/dbraw/zinc/16/12/68/209161268.db2.gz AQKVZIHJAHJHLR-UHFFFAOYSA-N 0 0 377.835 3.823 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 ZINC000004657240 209140522 /nfs/dbraw/zinc/14/05/22/209140522.db2.gz HXVCXAGGUCVQJJ-UHFFFAOYSA-N 0 0 390.892 3.955 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1)S(C)(=O)=O ZINC000005050194 209140103 /nfs/dbraw/zinc/14/01/03/209140103.db2.gz SZQDTGIWCJNLQZ-UHFFFAOYSA-N 0 0 398.406 3.910 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccncc1 ZINC000004993448 209139938 /nfs/dbraw/zinc/13/99/38/209139938.db2.gz YEPQJPNQNULMBW-UHFFFAOYSA-N 0 0 397.529 3.979 50 30 GHEARN C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000006882073 211582392 /nfs/dbraw/zinc/58/23/92/211582392.db2.gz XLRBLZXGBLCUCA-INIZCTEOSA-N 0 0 386.455 3.609 50 30 GHEARN C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cccc(C#N)c1 ZINC000006913412 211581716 /nfs/dbraw/zinc/58/17/16/211581716.db2.gz BFGHLAJPGRHSML-LBPRGKRZSA-N 0 0 381.436 3.612 50 30 GHEARN Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 ZINC000004329699 211541454 /nfs/dbraw/zinc/54/14/54/211541454.db2.gz AWZLNUMNFFSBFY-UHFFFAOYSA-N 0 0 383.864 3.738 50 30 GHEARN N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCC2 ZINC000000846698 211493130 /nfs/dbraw/zinc/49/31/30/211493130.db2.gz TYJVIFNJZCZVNL-UHFFFAOYSA-N 0 0 393.468 3.513 50 30 GHEARN N#Cc1ccccc1/C=C\C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000096930873 211351814 /nfs/dbraw/zinc/35/18/14/211351814.db2.gz MLSKPHSDQAQKRO-KTKRTIGZSA-N 0 0 388.496 3.526 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000100342976 533201535 /nfs/dbraw/zinc/20/15/35/533201535.db2.gz PQZBWMJOIRQIJZ-NHFXJNLRSA-N 0 0 386.407 3.717 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(I)cc2)ccc1O ZINC000096792738 533480558 /nfs/dbraw/zinc/48/05/58/533480558.db2.gz NUPTWAWUBDGGNZ-WAPJZHGLSA-N 0 0 380.181 3.902 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC[C@H](c3nccn3Cc3cscn3)C2)n1 ZINC000095507325 136180366 /nfs/dbraw/zinc/18/03/66/136180366.db2.gz GSCSIWMMHUEOOK-INIZCTEOSA-N 0 0 378.505 3.655 50 30 GHEARN N#Cc1cccc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)n1 ZINC000095520643 136181175 /nfs/dbraw/zinc/18/11/75/136181175.db2.gz JQQSTCFFWJOSDB-KRWDZBQOSA-N 0 0 399.454 3.996 50 30 GHEARN C[C@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc2c(c1)CCCC2 ZINC000014526139 136201570 /nfs/dbraw/zinc/20/15/70/136201570.db2.gz QFXHYJUQENNFJG-KRWDZBQOSA-N 0 0 388.515 3.926 50 30 GHEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)c1ccccc1Br ZINC000100875356 518343278 /nfs/dbraw/zinc/34/32/78/518343278.db2.gz PKIZJDMKPXNAGQ-JZJYNLBNSA-N 0 0 389.249 3.979 50 30 GHEARN c1nnc2c3ccccc3c(N=NCc3ccc(OCc4ccccc4)cc3)nn12 ZINC000001298723 518377068 /nfs/dbraw/zinc/37/70/68/518377068.db2.gz UPGJWLXYLIXRFG-ZVHZXABRSA-N 0 0 394.438 3.724 50 30 GHEARN C=C(Br)CNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000060114542 518581753 /nfs/dbraw/zinc/58/17/53/518581753.db2.gz LMDDOJXLFBHHTN-KRWDZBQOSA-N 0 0 387.277 3.573 50 30 GHEARN C=CCCC(=O)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 ZINC000012054002 518692206 /nfs/dbraw/zinc/69/22/06/518692206.db2.gz SIBSRWPSOZWKQQ-UHFFFAOYSA-N 0 0 394.519 3.974 50 30 GHEARN C=CCN(C(=O)c1ccc(C)cc1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004243 518737336 /nfs/dbraw/zinc/73/73/36/518737336.db2.gz OSIBDPKWZNLIRC-INIZCTEOSA-N 0 0 382.460 3.626 50 30 GHEARN C=CCN(CC=C)C(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C ZINC000014966547 518768767 /nfs/dbraw/zinc/76/87/67/518768767.db2.gz QOJRJSXJUIPJAJ-UHFFFAOYSA-N 0 0 399.498 3.941 50 30 GHEARN C=CCN1C(=O)N/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O ZINC000033333270 518839705 /nfs/dbraw/zinc/83/97/05/518839705.db2.gz DLUHZWLDHMWEPH-UNOMPAQXSA-N 0 0 375.403 3.907 50 30 GHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(C)cc2)CC1=O ZINC000004385965 518869550 /nfs/dbraw/zinc/86/95/50/518869550.db2.gz LQFNPETYTCPTCS-SFHVURJKSA-N 0 0 375.472 3.926 50 30 GHEARN C=CCOc1cccn2c(=O)c(-c3cc(C)n(-c4cccc(F)c4)n3)c(C)nc12 ZINC000035911429 519073662 /nfs/dbraw/zinc/07/36/62/519073662.db2.gz CRZSPTSTOZBUBH-UHFFFAOYSA-N 0 0 390.418 3.868 50 30 GHEARN C=CCn1c(C)nnc1SCCC(=O)NC(=O)c1ccc(C(C)(C)C)cc1 ZINC000012822924 519172393 /nfs/dbraw/zinc/17/23/93/519172393.db2.gz SULMIVLXRWJKKV-UHFFFAOYSA-N 0 0 386.521 3.509 50 30 GHEARN C=CCn1c(SCC(=O)NCCC#N)nnc1-c1ccc(Cl)cc1Cl ZINC000005535733 519206419 /nfs/dbraw/zinc/20/64/19/519206419.db2.gz AXUGMCOXBJOBEF-UHFFFAOYSA-N 0 0 396.303 3.560 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccccn1 ZINC000002522899 519210610 /nfs/dbraw/zinc/21/06/10/519210610.db2.gz LNHPUYNZDNRSIV-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1cccnc1 ZINC000002378954 519212590 /nfs/dbraw/zinc/21/25/90/519212590.db2.gz YHRVCLFWCJJOOA-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccn1 ZINC000002361247 519212812 /nfs/dbraw/zinc/21/28/12/519212812.db2.gz LUNIAPDEGVISGD-UHFFFAOYSA-N 0 0 395.488 3.574 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000000860555 519216426 /nfs/dbraw/zinc/21/64/26/519216426.db2.gz FBFHEQBQMRGFHM-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1 ZINC000000623106 519219618 /nfs/dbraw/zinc/21/96/18/519219618.db2.gz ZMFIZXVPZXATJL-UHFFFAOYSA-N 0 0 380.473 3.871 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccn1 ZINC000006742051 519226173 /nfs/dbraw/zinc/22/61/73/519226173.db2.gz BDVXHVUTFUUUOZ-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN CC(=O)Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1cccs1 ZINC000031911695 519753868 /nfs/dbraw/zinc/75/38/68/519753868.db2.gz FUUTUXSLNPGWMX-MFOYZWKCSA-N 0 0 387.446 3.606 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002776327 519971205 /nfs/dbraw/zinc/97/12/05/519971205.db2.gz VWLUEOYTHQGITG-LJQANCHMSA-N 0 0 391.414 3.512 50 30 GHEARN CCCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C ZINC000008398297 520013320 /nfs/dbraw/zinc/01/33/20/520013320.db2.gz SHISRMWAJZOLSO-UHFFFAOYSA-N 0 0 380.558 3.973 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000018116645 520505938 /nfs/dbraw/zinc/50/59/38/520505938.db2.gz SLWCQZCVYSATKX-IBGZPJMESA-N 0 0 397.471 3.973 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F ZINC000103087445 520557537 /nfs/dbraw/zinc/55/75/37/520557537.db2.gz VOEZPYJAKKEGGZ-GHNGSUTGSA-N 0 0 398.390 3.956 50 30 GHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccccn3)S2)cc1 ZINC000036257655 521124258 /nfs/dbraw/zinc/12/42/58/521124258.db2.gz IVIIBFABSHWKKZ-FOWTUZBSSA-N 0 0 382.441 3.634 50 30 GHEARN CC[C@@H](C)N(CC#Cc1ccccc1)C(=O)c1nnn(Cc2ccccc2)c1C ZINC000055226797 522066561 /nfs/dbraw/zinc/06/65/61/522066561.db2.gz BSYQBKIFZKUPNZ-LJQANCHMSA-N 0 0 386.499 3.927 50 30 GHEARN CC[C@H](CO)NC(Cc1cccc2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100138430 522228111 /nfs/dbraw/zinc/22/81/11/522228111.db2.gz BFRRJQJJLJNTGE-GOSISDBHSA-N 0 0 379.500 3.955 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(OC)ccc2O)C1=O ZINC000036257392 522894503 /nfs/dbraw/zinc/89/45/03/522894503.db2.gz VUIDIBWQKMTPFL-LFIBNONCSA-N 0 0 383.425 3.554 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(F)c1 ZINC000016974730 523277886 /nfs/dbraw/zinc/27/78/86/523277886.db2.gz QWWYDAHWUCFKEX-IBGZPJMESA-N 0 0 383.419 3.749 50 30 GHEARN COc1ccc(CCNc2nc(SCC#N)nc3ccccc32)cc1OC ZINC000002948753 523978346 /nfs/dbraw/zinc/97/83/46/523978346.db2.gz AWUWMQFRQHJSKL-UHFFFAOYSA-N 0 0 380.473 3.917 50 30 GHEARN CCc1ccc(Nc2nnc(SCC(=O)NC3(C#N)CCCC3)s2)cc1 ZINC000006559252 523997615 /nfs/dbraw/zinc/99/76/15/523997615.db2.gz XDRPNHHUHYVLCL-UHFFFAOYSA-N 0 0 387.534 3.889 50 30 GHEARN COc1ccc(Oc2ccc(C(=N)NOC(=O)C(C)(C)C)cc2[N+](=O)[O-])cc1 ZINC000004394419 524991426 /nfs/dbraw/zinc/99/14/26/524991426.db2.gz SMMXPTVGZFJSLJ-UHFFFAOYSA-N 0 0 387.392 3.605 50 30 GHEARN Cc1cc(OCC(=O)ONC(=O)c2ccc(Cl)cc2)ccc1Br ZINC000005925307 525368272 /nfs/dbraw/zinc/36/82/72/525368272.db2.gz CLNVBNXSUNXCLE-UHFFFAOYSA-N 0 0 398.640 3.678 50 30 GHEARN Cc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3c4ccccc4NC3=O)S2)cc1 ZINC000038163139 525483508 /nfs/dbraw/zinc/48/35/08/525483508.db2.gz GDDAXJMPAPUCIR-CCEZHUSRSA-N 0 0 399.453 3.756 50 30 GHEARN COc1cccc(-n2ccnc2SCC(=O)N(CCC#N)c2ccccc2)c1 ZINC000006657491 525753414 /nfs/dbraw/zinc/75/34/14/525753414.db2.gz OWICZFDOHZVMPY-UHFFFAOYSA-N 0 0 392.484 3.920 50 30 GHEARN N#CCCN(C(=O)COC(=O)/C=C\c1ccc2ccccc2n1)c1ccccc1 ZINC000033527729 526449863 /nfs/dbraw/zinc/44/98/63/526449863.db2.gz SYNUFUOUYASMNF-YPKPFQOOSA-N 0 0 385.423 3.738 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)COc1ccccc1Cl ZINC000007792012 526478531 /nfs/dbraw/zinc/47/85/31/526478531.db2.gz PJEKZCQQPOTDOA-UHFFFAOYSA-N 0 0 390.848 3.516 50 30 GHEARN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000241776906 526782209 /nfs/dbraw/zinc/78/22/09/526782209.db2.gz RTLGDWBESDTLFE-VPWXQRGCSA-N 0 0 387.480 3.542 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1 ZINC000001464350 526834401 /nfs/dbraw/zinc/83/44/01/526834401.db2.gz DNCQLHXAVROTJT-MRXNPFEDSA-N 0 0 399.497 3.675 50 30 GHEARN C=CCOc1cccc(NC(=O)C(=O)NC(C)(C)Cc2ccccc2Cl)c1 ZINC000408512836 526908073 /nfs/dbraw/zinc/90/80/73/526908073.db2.gz ZCNZZCGWQNFJQF-UHFFFAOYSA-N 0 0 386.879 3.981 50 30 GHEARN C#CCNC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000302895307 527005792 /nfs/dbraw/zinc/00/57/92/527005792.db2.gz JRFAWUZOUHYSAD-UHFFFAOYSA-N 0 0 378.863 3.967 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C\c1ccccc1O ZINC000009577270 527135170 /nfs/dbraw/zinc/13/51/70/527135170.db2.gz WOSDLFYXINLMJT-RGEXLXHISA-N 0 0 391.448 3.821 50 30 GHEARN O=C(Cn1ccc2ccc(Br)cc21)Nc1n[nH]c([C@@H]2CCCO2)n1 ZINC000095475324 527586841 /nfs/dbraw/zinc/58/68/41/527586841.db2.gz ZKLKNVQRAXZWCK-ZDUSSCGKSA-N 0 0 390.241 3.662 50 30 GHEARN CCCCCCCn1c(SCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008397425 528139375 /nfs/dbraw/zinc/13/93/75/528139375.db2.gz HQTSLTKRIBHVIG-UHFFFAOYSA-N 0 0 386.521 3.686 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@H]2CCCO2)c1 ZINC000046129502 570211073 /nfs/dbraw/zinc/21/10/73/570211073.db2.gz CEDYXPXCOMSPTN-GOSISDBHSA-N 0 0 387.867 3.726 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131644 570211970 /nfs/dbraw/zinc/21/19/70/570211970.db2.gz RRPZSCXQCZYEET-IBGZPJMESA-N 0 0 381.476 3.689 50 30 GHEARN Cc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(F)cc(F)c2)cc1C ZINC000046133119 570213333 /nfs/dbraw/zinc/21/33/33/570213333.db2.gz XHHNJHJQEMIDAG-LJQANCHMSA-N 0 0 387.430 3.959 50 30 GHEARN Cc1cc(CSc2ncccc2C(=O)OCCOc2ccc(C#N)cc2)no1 ZINC000049574129 570269985 /nfs/dbraw/zinc/26/99/85/570269985.db2.gz JLKKXSRREKCJJX-UHFFFAOYSA-N 0 0 395.440 3.778 50 30 GHEARN CC[C@@H]1CCCCN1C(=O)COC(=O)c1cc(C2CC2)nc(SC)c1C#N ZINC000010711072 570285968 /nfs/dbraw/zinc/28/59/68/570285968.db2.gz CYEQDIGBUVWAKJ-CQSZACIVSA-N 0 0 387.505 3.500 50 30 GHEARN N#Cc1ccc(OC[C@@H](O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 ZINC000010772192 570294524 /nfs/dbraw/zinc/29/45/24/570294524.db2.gz SXYVDKSKPWGWOR-OAHLLOKOSA-N 0 0 398.513 3.745 50 30 GHEARN C=CCN(Cc1cccs1)C(=O)Cc1c(C)nn(-c2nc(C)cc(C)n2)c1C ZINC000024569529 570302532 /nfs/dbraw/zinc/30/25/32/570302532.db2.gz STFSLFWADSRDGL-UHFFFAOYSA-N 0 0 395.532 3.715 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccco1 ZINC000002385657 570352567 /nfs/dbraw/zinc/35/25/67/570352567.db2.gz QLCUIMXASGSEKE-UHFFFAOYSA-N 0 0 376.388 3.733 50 30 GHEARN Cc1cccc(-c2nc(NC(=O)N3CCOc4ccc(Cl)cc4C3)n[nH]2)c1 ZINC000023379517 570358992 /nfs/dbraw/zinc/35/89/92/570358992.db2.gz RGIALMPBQBJHRC-UHFFFAOYSA-N 0 0 383.839 3.874 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000004910772 570363233 /nfs/dbraw/zinc/36/32/33/570363233.db2.gz HXHABZZNRCROAT-NXYDKILLSA-N 0 0 382.445 3.757 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000004935783 570374050 /nfs/dbraw/zinc/37/40/50/570374050.db2.gz YLJGWZUYNXTAHG-LOVXZMAPSA-N 0 0 383.473 3.558 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 ZINC000004624826 570388766 /nfs/dbraw/zinc/38/87/66/570388766.db2.gz RXUNVWGMYKDATN-OAHLLOKOSA-N 0 0 382.279 3.652 50 30 GHEARN CCSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004777012 570404904 /nfs/dbraw/zinc/40/49/04/570404904.db2.gz PWPMHQQGAWUSTG-INIZCTEOSA-N 0 0 399.476 3.956 50 30 GHEARN COc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005094046 570415847 /nfs/dbraw/zinc/41/58/47/570415847.db2.gz NRVAHADERFUSBS-AWEZNQCLSA-N 0 0 378.457 3.872 50 30 GHEARN Cc1ccc(SCC(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000005047617 570425949 /nfs/dbraw/zinc/42/59/49/570425949.db2.gz ILIGCHYDFMGFJU-UHFFFAOYSA-N 0 0 379.279 3.713 50 30 GHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccs2)CC1 ZINC000011027252 570451496 /nfs/dbraw/zinc/45/14/96/570451496.db2.gz SIPYNBCTILDPEV-CMDGGOBGSA-N 0 0 390.468 3.741 50 30 GHEARN C=CCN1c2ccccc2[C@@]2(c3[nH]c4ccccc4c3CCN2C(=O)C(C)C)C1=O ZINC000009935680 570456689 /nfs/dbraw/zinc/45/66/89/570456689.db2.gz PDRISPSMMSLRJD-RUZDIDTESA-N 0 0 399.494 3.985 50 30 biogenic GHEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)Nc1ccccc1 ZINC000006514158 570463829 /nfs/dbraw/zinc/46/38/29/570463829.db2.gz NOPHJSGSARQREJ-UHFFFAOYSA-N 0 0 385.876 3.967 50 30 GHEARN O=[N+]([O-])c1ccc(N=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c(Br)c1 ZINC000252463100 570474006 /nfs/dbraw/zinc/47/40/06/570474006.db2.gz YWDHPRMYWVQDGB-UHFFFAOYSA-N 0 0 394.137 3.745 50 30 GHEARN CN(C)c1ccc([C@H]2c3c(N)nc(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006859092 570497029 /nfs/dbraw/zinc/49/70/29/570497029.db2.gz NTRNOFNDZOZXFW-OAHLLOKOSA-N 0 0 395.532 3.988 50 30 GHEARN N#CCCN(CC(F)(F)F)C(=O)CCCOc1cccc(Br)c1 ZINC000072306443 570524073 /nfs/dbraw/zinc/52/40/73/570524073.db2.gz NSEVWLBLKRUVHK-UHFFFAOYSA-N 0 0 393.203 3.913 50 30 GHEARN N#Cc1cccc(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1 ZINC000005305343 570550995 /nfs/dbraw/zinc/55/09/95/570550995.db2.gz VSHKNSRFRCSOJD-UHFFFAOYSA-N 0 0 390.420 3.975 50 30 GHEARN CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809970 570613924 /nfs/dbraw/zinc/61/39/24/570613924.db2.gz SSZOAQSPGYNOJU-MRXNPFEDSA-N 0 0 381.910 3.906 50 30 GHEARN Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cc2c(cc1C)OCCCO2 ZINC000064987189 570631437 /nfs/dbraw/zinc/63/14/37/570631437.db2.gz NCZCMJCIIUBGQC-UHFFFAOYSA-N 0 0 389.455 3.608 50 30 GHEARN Cc1ccccc1C(=O)N1CCc2ccc(CNC(=O)c3ccc(C#N)cc3)cc21 ZINC000064990010 570632666 /nfs/dbraw/zinc/63/26/66/570632666.db2.gz NRFHYIFDUNXMLK-UHFFFAOYSA-N 0 0 395.462 4.000 50 30 GHEARN C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(C)cc3)cc2)on1 ZINC000065027054 570649893 /nfs/dbraw/zinc/64/98/93/570649893.db2.gz SIIBBICXCOWVIJ-UHFFFAOYSA-N 0 0 391.427 3.730 50 30 GHEARN N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000012418790 570671305 /nfs/dbraw/zinc/67/13/05/570671305.db2.gz GZOGFNBPZGMDKB-CMDGGOBGSA-N 0 0 390.468 3.741 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1nnc(CC)s1 ZINC000012513315 570675383 /nfs/dbraw/zinc/67/53/83/570675383.db2.gz HVGRQWLDVWIZJT-MTWLZLATSA-N 0 0 399.545 3.957 50 30 GHEARN C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nnc1-c1ccncc1 ZINC000006907651 570698809 /nfs/dbraw/zinc/69/88/09/570698809.db2.gz NJAARAMFCUOSDM-INIZCTEOSA-N 0 0 393.516 3.538 50 30 GHEARN CC(=O)OC/C=C1\[C@H](F)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C ZINC000257357209 570785758 /nfs/dbraw/zinc/78/57/58/570785758.db2.gz MRIYXOBDEJYGIA-NVYZLDTKSA-N 0 0 388.479 3.703 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005860917 570798193 /nfs/dbraw/zinc/79/81/93/570798193.db2.gz KUXFIAMHVIWREK-HNNXBMFYSA-N 0 0 396.516 3.866 50 30 GHEARN CN(C)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000004506106 570817726 /nfs/dbraw/zinc/81/77/26/570817726.db2.gz LKNKEXIICWDTOL-UHFFFAOYSA-N 0 0 397.500 3.750 50 30 GHEARN CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCC(C)(C)C ZINC000101433545 570823152 /nfs/dbraw/zinc/82/31/52/570823152.db2.gz RHCIHYXHWUJIJU-GOSISDBHSA-N 0 0 397.604 3.820 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102436325 570848293 /nfs/dbraw/zinc/84/82/93/570848293.db2.gz WMJFDLJJXVXGPW-AAGJOFLKSA-N 0 0 377.227 3.873 50 30 GHEARN CC(=O)Nc1ccc(N=CC(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000334158481 570876197 /nfs/dbraw/zinc/87/61/97/570876197.db2.gz QNUHYQBQZAVXPB-UHFFFAOYSA-N 0 0 375.837 3.513 50 30 GHEARN N#CCc1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1 ZINC000007554240 570879313 /nfs/dbraw/zinc/87/93/13/570879313.db2.gz DFYOHAJANSHWKA-UHFFFAOYSA-N 0 0 381.190 3.994 50 30 GHEARN COc1cc(/C=C/C(=O)c2nc3cc(Cl)ccc3n2C)cc2c1OCCO2 ZINC000079015325 570911691 /nfs/dbraw/zinc/91/16/91/570911691.db2.gz KFTRZAMKGZERNJ-ZZXKWVIFSA-N 0 0 384.819 3.903 50 30 GHEARN CCOc1cc(C=C2SC(Nc3ccccc3)=C(C(=O)OC)C2=O)ccc1O ZINC000016115657 570914083 /nfs/dbraw/zinc/91/40/83/570914083.db2.gz ROLUZCKYOMZRGU-ATVHPVEESA-N 0 0 397.452 3.944 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005446061 570947844 /nfs/dbraw/zinc/94/78/44/570947844.db2.gz UFHQUTZAFKAWGH-ICSRJNTNSA-N 0 0 395.430 3.891 50 30 GHEARN CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000001129062 570953642 /nfs/dbraw/zinc/95/36/42/570953642.db2.gz JCAMNNTYVLRBDL-INIZCTEOSA-N 0 0 375.222 3.926 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccsc1 ZINC000004742207 570956859 /nfs/dbraw/zinc/95/68/59/570956859.db2.gz FKCXGFICNWZYQF-GUXCAODWSA-N 0 0 395.480 3.542 50 30 GHEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N=Cc1ccccc1 ZINC000252452588 570958809 /nfs/dbraw/zinc/95/88/09/570958809.db2.gz QESLGKGFUMUGHD-UHFFFAOYSA-N 0 0 398.470 3.721 50 30 GHEARN Cc1cc(NCc2nc3ccccc3c(=O)n2CC#N)ccc1Br ZINC000012734297 570976735 /nfs/dbraw/zinc/97/67/35/570976735.db2.gz WTSZHWPZRSEZTL-UHFFFAOYSA-N 0 0 383.249 3.603 50 30 GHEARN O=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1Sc1cccc2ncccc21 ZINC000252590095 570997743 /nfs/dbraw/zinc/99/77/43/570997743.db2.gz AOWWOZKPQIIPSQ-UHFFFAOYSA-N 0 0 376.401 3.768 50 30 GHEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1 ZINC000065363692 571000323 /nfs/dbraw/zinc/00/03/23/571000323.db2.gz ZQXIOTTXZNHOAJ-AWEZNQCLSA-N 0 0 395.850 3.663 50 30 GHEARN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(OC)c2)c1 ZINC000252599229 571004772 /nfs/dbraw/zinc/00/47/72/571004772.db2.gz DHCPPIWBJNTMTQ-UHFFFAOYSA-N 0 0 385.423 3.963 50 30 GHEARN CC(CC(C)C)=NNC(=S)SCN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C ZINC000252605886 571007211 /nfs/dbraw/zinc/00/72/11/571007211.db2.gz GOHABDJUFYDGJL-ACJLOTCBSA-N 0 0 383.583 3.785 50 30 GHEARN COc1cccc(C=NN=Cc2cccc(I)c2)c1OC ZINC000252609334 571009534 /nfs/dbraw/zinc/00/95/34/571009534.db2.gz HRVRQHWUNSIARG-UHFFFAOYSA-N 0 0 394.212 3.761 50 30 GHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)C(=Nc2ccc(C)c(C)c2)S1 ZINC000252610822 571014837 /nfs/dbraw/zinc/01/48/37/571014837.db2.gz IDSQYDJSSDZXIP-GOSISDBHSA-N 0 0 397.500 3.902 50 30 GHEARN N#Cc1ccc(COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000007707016 571018894 /nfs/dbraw/zinc/01/88/94/571018894.db2.gz CICUKYYGITXSNO-QFIPXVFZSA-N 0 0 384.435 3.643 50 30 GHEARN COc1ccccc1[C@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 ZINC000003110534 835113961 /nfs/dbraw/zinc/11/39/61/835113961.db2.gz FMPOUILSBSOVMB-PMACEKPBSA-N 0 0 397.381 3.564 50 30 GHEARN O=C(/C=C/c1cc(Br)ccc1OC(F)F)c1cn2cccnc2n1 ZINC000328589725 839689142 /nfs/dbraw/zinc/68/91/42/839689142.db2.gz HQNHXMYTJJHIAS-DUXPYHPUSA-N 0 0 394.175 3.989 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@@]21c1ccccc1 ZINC000162739827 840299682 /nfs/dbraw/zinc/29/96/82/840299682.db2.gz DKGVHMTUMRTQKK-YADARESESA-N 0 0 389.499 3.724 50 30 GHEARN C=CCN1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 ZINC000057427862 862090690 /nfs/dbraw/zinc/09/06/90/862090690.db2.gz UGTOOSWCOWATQN-UHFFFAOYSA-N 0 0 390.487 3.619 50 30 GHEARN CN1CC[C@@H](Sc2ccccc2NC(=O)/C=C/c2ccccc2C#N)C1=O ZINC000253425756 850633165 /nfs/dbraw/zinc/63/31/65/850633165.db2.gz DIPVQJNCVKLJNE-GNISGLHKSA-N 0 0 377.469 3.533 50 30 GHEARN COC(=O)c1ccc(C=NNC(=S)Nc2ccccc2C(F)(F)F)cc1 ZINC000254521670 852667944 /nfs/dbraw/zinc/66/79/44/852667944.db2.gz QJAPNHYCNFSBCA-UHFFFAOYSA-N 0 0 381.379 3.813 50 30 GHEARN CC1(C)OC[C@H]2C[C@]21NC(=O)Nc1ccc(OCc2cccc(C#N)c2)c(F)c1 ZINC000528966008 855364112 /nfs/dbraw/zinc/36/41/12/855364112.db2.gz UJAYZJKLLPRQOL-ZHRRBRCNSA-N 0 0 395.434 3.965 50 30 GHEARN N#CCn1c(CSc2nc3ccccc3n2C(F)F)nc2ccccc2c1=O ZINC000031781914 862688695 /nfs/dbraw/zinc/68/86/95/862688695.db2.gz FPLVQRFCKKVBIT-UHFFFAOYSA-N 0 0 397.410 3.957 50 30 GHEARN N#CCSc1ccccc1NC(=O)CSc1n[nH]c(-c2ccccc2)n1 ZINC000008518792 856245296 /nfs/dbraw/zinc/24/52/96/856245296.db2.gz NUMPJQAWDOCHFH-UHFFFAOYSA-N 0 0 381.486 3.818 50 30 GHEARN CCOn1c(=O)c2ccccc2nc1NN=Cc1ccc(Cl)c(Cl)c1 ZINC000008659736 856312333 /nfs/dbraw/zinc/31/23/33/856312333.db2.gz CXBHSCWBDJGRLO-KEBDBYFISA-N 0 0 377.231 3.598 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3ccccc3C)ccc2OCC(C)(C)C1=O ZINC000008959618 856674633 /nfs/dbraw/zinc/67/46/33/856674633.db2.gz IFIBVEWAJDUJBC-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN CCSc1nnc(NC(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)s1 ZINC000040134523 856676206 /nfs/dbraw/zinc/67/62/06/856676206.db2.gz ISVLBPADXXHMME-UHFFFAOYSA-N 0 0 393.469 3.556 50 30 GHEARN N#C[C@@H](C(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(C(F)(F)F)cn1 ZINC000041556433 857224742 /nfs/dbraw/zinc/22/47/42/857224742.db2.gz MOYUWYNJGZHPPC-LLVKDONJSA-N 0 0 377.347 3.635 50 30 GHEARN C=CCn1c(SCCC(=O)OC)nc2scc(-c3ccco3)c2c1=O ZINC000009722131 857326366 /nfs/dbraw/zinc/32/63/66/857326366.db2.gz WIOZEFKPUXMFQZ-UHFFFAOYSA-N 0 0 376.459 3.559 50 30 GHEARN CN1NC(C(=O)N=C2C=C(C(F)(F)F)C=CC2=NC2CCCCC2)=CCC1=O ZINC000606346769 859834793 /nfs/dbraw/zinc/83/47/93/859834793.db2.gz BQRUCFAKDWSROR-UBLSCDODSA-N 0 0 394.397 3.520 50 30 GHEARN C=CC[C@@H](CC)NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000544112155 859861080 /nfs/dbraw/zinc/86/10/80/859861080.db2.gz RTLNHDQWPGKSFP-SNVBAGLBSA-N 0 0 375.782 3.555 50 30 GHEARN C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2ccccc2SCCC#N)C1=O ZINC000095953515 860717264 /nfs/dbraw/zinc/71/72/64/860717264.db2.gz PSOBSMQLONICLI-HNNXBMFYSA-N 0 0 395.484 3.835 50 30 GHEARN CS(=O)(=O)c1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1 ZINC000022413598 861111515 /nfs/dbraw/zinc/11/15/15/861111515.db2.gz FXDYCYKSIJYGDB-UHFFFAOYSA-N 0 0 391.448 3.986 50 30 GHEARN CC(C)(C)c1ccc(CN2CCN(Cc3cc(C#CCO)cs3)CC2)cc1 ZINC000828644670 865329842 /nfs/dbraw/zinc/32/98/42/865329842.db2.gz WTUGKMNURCOMLB-UHFFFAOYSA-N 0 0 382.573 3.707 50 30 GHEARN O=C1N/C(=N\N=Cc2ccccc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000245285852 867024689 /nfs/dbraw/zinc/02/46/89/867024689.db2.gz ZAOHHVHOCJBAGZ-OAHLLOKOSA-N 0 0 388.290 3.613 50 30 GHEARN N#Cc1ccccc1OCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000007842341 877943417 /nfs/dbraw/zinc/94/34/17/877943417.db2.gz BHRZOPMFAXQCIG-UHFFFAOYSA-N 0 0 387.443 3.561 50 30 GHEARN CCOC(=O)Cn1nc(C)c(/C=C\C(=O)c2cccc(C(F)(F)F)c2)c1C ZINC000222054376 901569202 /nfs/dbraw/zinc/56/92/02/901569202.db2.gz AHKQMLKRKMYKPT-HJWRWDBZSA-N 0 0 380.366 3.978 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@@H](c3cccc(OC(F)F)c3)C2)N=N1 ZINC000952881511 904637475 /nfs/dbraw/zinc/63/74/75/904637475.db2.gz OXLOVMIGSCZXIC-MRXNPFEDSA-N 0 0 377.391 3.544 50 30 GHEARN C#CCCC1(CCC(=O)N2C[C@H](CC(=O)N(C)C)c3cc(Cl)ccc32)N=N1 ZINC000952879610 904637549 /nfs/dbraw/zinc/63/75/49/904637549.db2.gz FUVAKNCXWZAOMD-AWEZNQCLSA-N 0 0 386.883 3.604 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC(CNC(=O)CCCc3cccs3)CC2)n1 ZINC000952969084 904664029 /nfs/dbraw/zinc/66/40/29/904664029.db2.gz HSWWEMAKVFUWHH-UHFFFAOYSA-N 0 0 396.560 3.987 50 30 GHEARN CCOc1ccc2[nH]c(=NN=C3C(=O)N(c4ccccc4)N=C3C)sc2c1 ZINC000254301729 916489652 /nfs/dbraw/zinc/48/96/52/916489652.db2.gz YMPOYFHZUCKSFI-UHFFFAOYSA-N 0 0 379.445 3.886 50 30 GHEARN COc1cc(CN=Nc2ccccn2)ccc1OCC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000254614538 916853732 /nfs/dbraw/zinc/85/37/32/916853732.db2.gz LQPIFUSNJRHUEL-CALCHBBNSA-N 0 0 396.491 3.705 50 30 GHEARN C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(N=Cc2c[nH]c3ccccc23)C1=O ZINC000254893742 917190058 /nfs/dbraw/zinc/19/00/58/917190058.db2.gz DAXCKIDZEDFWQU-HXUWFJFHSA-N 0 0 398.369 3.570 50 30 GHEARN C[C@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N(C)C1(C#N)CCCCC1 ZINC000013009935 928470223 /nfs/dbraw/zinc/47/02/23/928470223.db2.gz FNQJKWQZLKZCMR-FLVLSHQESA-N 0 0 391.471 3.865 50 30 GHEARN C[C@@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)N(C)C1(C#N)CCCCC1 ZINC000013009934 928470346 /nfs/dbraw/zinc/47/03/46/928470346.db2.gz FNQJKWQZLKZCMR-FMQWLBJXSA-N 0 0 391.471 3.865 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018222446 210218965 /nfs/dbraw/zinc/21/89/65/210218965.db2.gz GOFLYOAHXMQRBF-HNNXBMFYSA-N 0 0 376.432 3.936 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccs3)C2)cc1 ZINC000018219436 210218464 /nfs/dbraw/zinc/21/84/64/210218464.db2.gz HBALTVPIPPKPKC-YJYMSZOUSA-N 0 0 378.457 3.764 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000015996115 210180913 /nfs/dbraw/zinc/18/09/13/210180913.db2.gz PIOOFMCNGNKFNN-WZYRSQIMSA-N 0 0 391.430 3.879 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000013001569 210043558 /nfs/dbraw/zinc/04/35/58/210043558.db2.gz QLPZKRPBOHXFKB-OWCLPIDISA-N 0 0 398.532 3.899 50 30 GHEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 ZINC000010343848 209857719 /nfs/dbraw/zinc/85/77/19/209857719.db2.gz KALCHXKBJOMCIT-MRXNPFEDSA-N 0 0 381.520 3.963 50 30 GHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c1C#N ZINC000008193805 209766016 /nfs/dbraw/zinc/76/60/16/209766016.db2.gz PVUSWTYKDNABPX-KXBFYZLASA-N 0 0 392.503 3.545 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccccc2SCC(=O)NCc2ccco2)c1 ZINC000008115040 209763045 /nfs/dbraw/zinc/76/30/45/209763045.db2.gz MPAFPRYXVWEJJT-UHFFFAOYSA-N 0 0 391.452 3.812 50 30 GHEARN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(I)cc1 ZINC000005066772 209566112 /nfs/dbraw/zinc/56/61/12/209566112.db2.gz FSMDBCUVYFAAET-LREOWRDNSA-N 0 0 378.165 3.916 50 30 GHEARN C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)N1CCCC1 ZINC000004917842 209545955 /nfs/dbraw/zinc/54/59/55/209545955.db2.gz BNDRCMUEGJPIOZ-HNNXBMFYSA-N 0 0 380.469 3.877 50 30 GHEARN COC(=O)c1ccccc1NC(=O)CSc1nc(C)c(Cl)c(C)c1C#N ZINC000004743505 209521355 /nfs/dbraw/zinc/52/13/55/209521355.db2.gz QAKALAFQCQTKDQ-UHFFFAOYSA-N 0 0 389.864 3.741 50 30 GHEARN CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000004699136 209513791 /nfs/dbraw/zinc/51/37/91/209513791.db2.gz JAGWAHFLRTYVQE-YUCJCZDXSA-N 0 0 375.400 3.555 50 30 GHEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000004650540 209505756 /nfs/dbraw/zinc/50/57/56/209505756.db2.gz UOQHLIRHAPPHEY-OAQYLSRUSA-N 0 0 377.419 3.827 50 30 GHEARN Cc1c(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nn1C ZINC000002782178 209384444 /nfs/dbraw/zinc/38/44/44/209384444.db2.gz JHWHFMIOJUSNHD-MRVPVSSYSA-N 0 0 393.310 3.801 50 30 GHEARN N#Cc1c(N)n(CCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12 ZINC000002305814 209356453 /nfs/dbraw/zinc/35/64/53/209356453.db2.gz BTHBBLZEGFZFSM-UHFFFAOYSA-N 0 0 391.818 3.549 50 30 GHEARN CCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002253778 209352569 /nfs/dbraw/zinc/35/25/69/209352569.db2.gz LDTMBKUJUCHLBL-FSJBWODESA-N 0 0 392.488 3.640 50 30 GHEARN COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000001227742 209316073 /nfs/dbraw/zinc/31/60/73/209316073.db2.gz DTFJIPXDXJJUAA-SRZZPIQSSA-N 0 0 383.473 3.545 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000001019492 209289074 /nfs/dbraw/zinc/28/90/74/209289074.db2.gz DRTFUKZFEVUWTL-WMLDXEAASA-N 0 0 387.432 3.645 50 30 GHEARN CCOC(=O)c1sc(NC(=O)COc2ccc(OCC)cc2)c(C#N)c1C ZINC000000957103 209283385 /nfs/dbraw/zinc/28/33/85/209283385.db2.gz ZYZMSMPEMMFBGG-UHFFFAOYSA-N 0 0 388.445 3.521 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1 ZINC000009476824 209274399 /nfs/dbraw/zinc/27/43/99/209274399.db2.gz XSXGCELOAOBJGT-UHFFFAOYSA-N 0 0 384.606 3.709 50 30 GHEARN COc1ccc([C@@H]2C(=C(C)O)C(=O)C(=O)N2c2nc3ccccc3s2)cc1 ZINC000000846455 209271668 /nfs/dbraw/zinc/27/16/68/209271668.db2.gz CXCOJZXINLOCOY-QGZVFWFLSA-N 0 0 380.425 3.794 50 30 GHEARN O=C(c1ccccc1)C1=C(Nc2ccccc2)c2ccccc2S(=O)(=O)N1 ZINC000000716094 209261842 /nfs/dbraw/zinc/26/18/42/209261842.db2.gz SKIUFFVGBXNDNP-UHFFFAOYSA-N 0 0 376.437 3.642 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC ZINC000000628768 209251606 /nfs/dbraw/zinc/25/16/06/209251606.db2.gz WOUPGMNLELSCAM-LJQANCHMSA-N 0 0 399.487 3.871 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000000628841 209251519 /nfs/dbraw/zinc/25/15/19/209251519.db2.gz RHTGBSHHSSJXAR-IBGZPJMESA-N 0 0 383.444 3.582 50 30 GHEARN O=C1/C(=C/c2cnc(N3CCCC3)nc2)CC/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000097152285 209241775 /nfs/dbraw/zinc/24/17/75/209241775.db2.gz NIILLLQHEVOGNF-ICFDZUSXSA-N 0 0 376.416 3.815 50 30 GHEARN C=CCN1c2cc(C(=O)NCc3ccccc3)ccc2N2CCCC[C@H]2C1=O ZINC000021938718 209175420 /nfs/dbraw/zinc/17/54/20/209175420.db2.gz MMSMVLBCCVURHD-FQEVSTJZSA-N 0 0 375.472 3.508 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Cl)c1 ZINC000002502029 209171375 /nfs/dbraw/zinc/17/13/75/209171375.db2.gz XJWXXNPGOWRCTR-MRXNPFEDSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCOc1ccccc1CN1C(=O)[C@@](O)(CC(C)=O)c2cccc(Cl)c21 ZINC000009872768 209161394 /nfs/dbraw/zinc/16/13/94/209161394.db2.gz RYGQSUFWHKCXIU-OAQYLSRUSA-N 0 0 385.847 3.618 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1F ZINC000004814609 209140314 /nfs/dbraw/zinc/14/03/14/209140314.db2.gz DSEYWMMJTBTPLD-LLVKDONJSA-N 0 0 389.481 3.846 50 30 GHEARN O=C(/N=C1\SCC(=O)N1c1ccc(Br)cc1)c1ccccc1 ZINC000005601137 211570114 /nfs/dbraw/zinc/57/01/14/211570114.db2.gz IXADWHSTXXADQM-VLGSPTGOSA-N 0 0 375.247 3.725 50 30 GHEARN CCS(=O)(=O)c1nc2ccc(NC(=O)Nc3cccc(C#N)c3)cc2s1 ZINC000096399640 211341952 /nfs/dbraw/zinc/34/19/52/211341952.db2.gz HQLXMQMAQLVAJK-UHFFFAOYSA-N 0 0 386.458 3.606 50 30 GHEARN CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(N3CCCC3)c2CO1 ZINC000071279515 211042551 /nfs/dbraw/zinc/04/25/51/211042551.db2.gz WYDHDLAKKZJFMW-UHFFFAOYSA-N 0 0 391.471 3.666 50 30 GHEARN CCCCn1c(N)c2c(cc(-c3ccccc3)n(CCCC)c2=O)c(C#N)c1=O ZINC000068754910 211033455 /nfs/dbraw/zinc/03/34/55/211033455.db2.gz NAKUKKFGBMWFAK-UHFFFAOYSA-N 0 0 390.487 3.884 50 30 GHEARN CC[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000069023841 211032835 /nfs/dbraw/zinc/03/28/35/211032835.db2.gz CUROZEOHDPQVCC-KRWDZBQOSA-N 0 0 392.488 3.929 50 30 GHEARN N#Cc1ccc(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000058209711 210912746 /nfs/dbraw/zinc/91/27/46/210912746.db2.gz VQTCZEIESIKZPC-KRWDZBQOSA-N 0 0 377.469 3.923 50 30 GHEARN N#C[C@](c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020405197 210330754 /nfs/dbraw/zinc/33/07/54/210330754.db2.gz PSVUVGXPYNPSBD-KRWDZBQOSA-N 0 0 381.785 3.853 50 30 GHEARN COC(=O)/C=C1\S/C(=N\c2ccccn2)N(c2cccc(SC)c2)C1=O ZINC000020413215 210330402 /nfs/dbraw/zinc/33/04/02/210330402.db2.gz AGXGPIHVTCYYJU-FHHIBPLSSA-N 0 0 385.470 3.628 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)c1 ZINC000020029516 210312652 /nfs/dbraw/zinc/31/26/52/210312652.db2.gz ODQXXUNDCNEUNK-LBPRGKRZSA-N 0 0 394.456 3.550 50 30 GHEARN Cc1cccc(Cn2cccc(C(=O)Nc3cc(Cl)ccc3C#N)c2=O)c1 ZINC000005269662 220854322 /nfs/dbraw/zinc/85/43/22/220854322.db2.gz GQYLLZVMFQFQRA-UHFFFAOYSA-N 0 0 377.831 3.982 50 30 GHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccccc1 ZINC000007738229 221009259 /nfs/dbraw/zinc/00/92/59/221009259.db2.gz HZDKTEVZTULIGK-MRXNPFEDSA-N 0 0 397.500 3.833 50 30 GHEARN Cc1c2cccc(Cl)c2oc1C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000011125575 221111119 /nfs/dbraw/zinc/11/11/19/221111119.db2.gz IWUODVVWMZTZKB-BUXKBTBVSA-N 0 0 376.840 3.994 50 30 GHEARN COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1 ZINC000064473522 136156745 /nfs/dbraw/zinc/15/67/45/136156745.db2.gz RFVIOCQOCFWOHW-UHFFFAOYSA-N 0 0 386.455 3.970 50 30 GHEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)c1 ZINC000032071526 518333914 /nfs/dbraw/zinc/33/39/14/518333914.db2.gz BUVYNQUXHHTGJR-HNNXBMFYSA-N 0 0 393.834 3.760 50 30 GHEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc(O)cc1 ZINC000015012193 518467655 /nfs/dbraw/zinc/46/76/55/518467655.db2.gz NGCYPEJSOAVNPL-CVKSISIWSA-N 0 0 389.463 3.757 50 30 GHEARN C=C(Br)CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 ZINC000060114544 518582182 /nfs/dbraw/zinc/58/21/82/518582182.db2.gz LMDDOJXLFBHHTN-QGZVFWFLSA-N 0 0 387.277 3.573 50 30 GHEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000009547061 518795110 /nfs/dbraw/zinc/79/51/10/518795110.db2.gz ONUAEAGYJLTNKW-OCKHKDLRSA-N 0 0 396.395 3.752 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)NC1=S ZINC000012362903 518832026 /nfs/dbraw/zinc/83/20/26/518832026.db2.gz ZZJAJDSOJNKVCE-PDGQHHTCSA-N 0 0 393.512 3.524 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(O)cc1 ZINC000100819808 518842711 /nfs/dbraw/zinc/84/27/11/518842711.db2.gz COUZFTSZNBQEGY-LRWZUSMTSA-N 0 0 399.447 3.678 50 30 GHEARN C=CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1OC ZINC000065331126 519044683 /nfs/dbraw/zinc/04/46/83/519044683.db2.gz ZKLDPHXAVWEBQW-KRWDZBQOSA-N 0 0 375.428 3.920 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)NCc3ccc(C)cc3)cs2)c1C ZINC000033320719 519123124 /nfs/dbraw/zinc/12/31/24/519123124.db2.gz XPLQORZFWVGCRS-UHFFFAOYSA-N 0 0 380.517 3.841 50 30 GHEARN C=CCc1ccc(OCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1 ZINC000031903384 519139723 /nfs/dbraw/zinc/13/97/23/519139723.db2.gz KKRZEJZYJGWXCX-UHFFFAOYSA-N 0 0 393.487 3.831 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1ccncc1 ZINC000010677323 519212996 /nfs/dbraw/zinc/21/29/96/519212996.db2.gz GJYREFWZBMMKHD-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccncc1 ZINC000001225116 519258512 /nfs/dbraw/zinc/25/85/12/519258512.db2.gz YVPOMLOLODHBLX-OAHLLOKOSA-N 0 0 379.489 3.954 50 30 GHEARN C=CCn1ncc(CN2CCc3[nH]nc(Cc4ccc(Cl)cc4)c3C2)c1C ZINC000023506078 519291482 /nfs/dbraw/zinc/29/14/82/519291482.db2.gz NWFANTPPYAGEBT-UHFFFAOYSA-N 0 0 381.911 3.903 50 30 GHEARN CC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1 ZINC000013810506 519354367 /nfs/dbraw/zinc/35/43/67/519354367.db2.gz JPCRAISNNXYJCW-SILNSSARSA-N 0 0 386.868 3.731 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 ZINC000008410926 519807652 /nfs/dbraw/zinc/80/76/52/519807652.db2.gz ZRJHSBPYERXVFN-KSVHXXFXSA-N 0 0 388.537 3.684 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 ZINC000006610176 519828986 /nfs/dbraw/zinc/82/89/86/519828986.db2.gz PFJSPQVFXLKDOM-QFIPXVFZSA-N 0 0 391.427 3.706 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000002801312 519972284 /nfs/dbraw/zinc/97/22/84/519972284.db2.gz MZSNPNZXLSFZHK-FQEVSTJZSA-N 0 0 399.487 3.576 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O ZINC000101662514 520068055 /nfs/dbraw/zinc/06/80/55/520068055.db2.gz JMRUHUAVKUZUQH-IBGZPJMESA-N 0 0 379.888 3.950 50 30 GHEARN CCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000005009243 520222523 /nfs/dbraw/zinc/22/25/23/520222523.db2.gz IPZJVYJYMGUCHL-UHFFFAOYSA-N 0 0 393.468 3.580 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 ZINC000102802523 520557496 /nfs/dbraw/zinc/55/74/96/520557496.db2.gz APLZPTRDNVCPEU-GHNGSUTGSA-N 0 0 380.400 3.817 50 30 GHEARN CCOc1cc(/C=C2\CSc3ccccc3C2=O)ccc1OCC(=O)N(C)C ZINC000014197401 520629653 /nfs/dbraw/zinc/62/96/53/520629653.db2.gz MERMLCYHJFUUCJ-LFIBNONCSA-N 0 0 397.496 3.924 50 30 GHEARN CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1cc(C)cc(CC)c1 ZINC000004617012 520643266 /nfs/dbraw/zinc/64/32/66/520643266.db2.gz PWCVGEJKJLQTQY-AFUMVMLFSA-N 0 0 394.475 3.888 50 30 GHEARN CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(C(C)C)=C(Br)C1=O ZINC000017185734 520849455 /nfs/dbraw/zinc/84/94/55/520849455.db2.gz IBJPIJBDBOQKJQ-QGOAFFKASA-N 0 0 382.279 3.650 50 30 GHEARN CC1=NOC(=O)/C1=C\c1ccc(OC(=O)c2ccccc2Br)cc1 ZINC000252510083 520901207 /nfs/dbraw/zinc/90/12/07/520901207.db2.gz ZBDAWCRCDPYSBO-GDNBJRDFSA-N 0 0 386.201 3.984 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@@H]1c1cccc(OC)c1 ZINC000001080028 521089269 /nfs/dbraw/zinc/08/92/69/521089269.db2.gz ODOVRRLXVHBQDS-KNQAVFIVSA-N 0 0 390.439 3.799 50 30 GHEARN CCOC(=O)c1ccc2nc(N=CNOC(=O)c3cccs3)sc2c1 ZINC000003129213 521533642 /nfs/dbraw/zinc/53/36/42/521533642.db2.gz VUTIJNLICDRZMO-UHFFFAOYSA-N 0 0 375.431 3.747 50 30 GHEARN CCN1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 ZINC000020470064 521541215 /nfs/dbraw/zinc/54/12/15/521541215.db2.gz ALLMBDPDKQSKMJ-ZEELXFFVSA-N 0 0 391.423 3.516 50 30 GHEARN CN(C)c1ccc(/C=N\N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000005009030 522135454 /nfs/dbraw/zinc/13/54/54/522135454.db2.gz DZQSVHGCPHUKCU-CTPANLQCSA-N 0 0 386.908 3.570 50 30 GHEARN CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)c2ccc(O)c(OC)c2)cc1 ZINC000017076981 522430028 /nfs/dbraw/zinc/43/00/28/522430028.db2.gz FVQSBSUIEQESQA-MQRKLRRUSA-N 0 0 376.478 3.617 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cccc(O)c1 ZINC000019811013 522883724 /nfs/dbraw/zinc/88/37/24/522883724.db2.gz GBTNKDATEZWSON-XOBRGWDASA-N 0 0 395.480 3.988 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(F)c1 ZINC000102801170 523273268 /nfs/dbraw/zinc/27/32/68/523273268.db2.gz KYCDPNWRRZWGBT-WOOAAIBNSA-N 0 0 383.419 3.592 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000013551973 523440492 /nfs/dbraw/zinc/44/04/92/523440492.db2.gz CCSHTNKUOINPQD-PYUKZKILSA-N 0 0 383.473 3.871 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000102874784 523791796 /nfs/dbraw/zinc/79/17/96/523791796.db2.gz FFCPCFKPSRLYRE-IDTYTIONSA-N 0 0 396.226 3.655 50 30 GHEARN COc1ccccc1NC(=N)Nc1nc(C(F)(F)F)cc(C(F)(F)F)n1 ZINC000055514699 524533502 /nfs/dbraw/zinc/53/35/02/524533502.db2.gz GNUZAJRMUDBGRP-UHFFFAOYSA-N 0 0 379.264 3.581 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1Cc1ccco1 ZINC000102928307 524745218 /nfs/dbraw/zinc/74/52/18/524745218.db2.gz INUHWNHCYGFNLB-YDJIHCHBSA-N 0 0 389.407 3.910 50 30 GHEARN Cc1cc(N(CCC#N)C(=O)CSc2nncn2C2CC2)ccc1Cl ZINC000010649777 525030863 /nfs/dbraw/zinc/03/08/63/525030863.db2.gz KUGPSTYCVKKFJU-UHFFFAOYSA-N 0 0 375.885 3.614 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000102878074 525214182 /nfs/dbraw/zinc/21/41/82/525214182.db2.gz BOZNINNRXGFAMQ-YDJIHCHBSA-N 0 0 386.407 3.717 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000102877197 525383241 /nfs/dbraw/zinc/38/32/41/525383241.db2.gz UGVNWAYELMODSX-HVESIFNPSA-N 0 0 392.436 3.778 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009332103 525399780 /nfs/dbraw/zinc/39/97/80/525399780.db2.gz JRXPFABARVPBAL-QVKFZJNVSA-N 0 0 390.418 3.842 50 30 GHEARN Cc1cc2oc(=O)cc(COC(=O)c3ccc(NC(=O)CC#N)cc3)c2cc1C ZINC000005813100 525690663 /nfs/dbraw/zinc/69/06/63/525690663.db2.gz BRXLUNPSVKTGHL-UHFFFAOYSA-N 0 0 390.395 3.619 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)o1 ZINC000102804193 525945377 /nfs/dbraw/zinc/94/53/77/525945377.db2.gz YLGBOTGUOPECIC-WOOAAIBNSA-N 0 0 392.386 3.744 50 30 GHEARN CSc1ncccc1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000017949324 526222525 /nfs/dbraw/zinc/22/25/25/526222525.db2.gz NTAMMMLTSNKQJA-PDGQHHTCSA-N 0 0 382.485 3.841 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000018023218 526268839 /nfs/dbraw/zinc/26/88/39/526268839.db2.gz JPTOJUQUOPDZRR-HKUYNNGSSA-N 0 0 381.403 3.583 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)cc2C1=O ZINC000025538093 526409570 /nfs/dbraw/zinc/40/95/70/526409570.db2.gz BJECWTDZWIBHRX-LJQANCHMSA-N 0 0 378.403 3.585 50 30 GHEARN N#CCCNC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 ZINC000004221089 526462320 /nfs/dbraw/zinc/46/23/20/526462320.db2.gz XQTHYGDRTBDRAM-UHFFFAOYSA-N 0 0 384.892 3.860 50 30 GHEARN CC(=O)NC1CCN(C(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)CC1 ZINC000426432136 526702904 /nfs/dbraw/zinc/70/29/04/526702904.db2.gz XCMVRKJNNGUVPA-UHFFFAOYSA-N 0 0 381.863 3.619 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F ZINC000004312369 526834337 /nfs/dbraw/zinc/83/43/37/526834337.db2.gz QLDQRHKFNVONEK-YVEFUNNKSA-N 0 0 387.432 3.645 50 30 GHEARN CC(C)(CC12CC3CC(CC(C3)C1)C2)NC(=O)N1CCn2nc(C#N)cc2C1 ZINC000426737395 526983877 /nfs/dbraw/zinc/98/38/77/526983877.db2.gz LFAINKUEBHORNP-UHFFFAOYSA-N 0 0 381.524 3.665 50 30 GHEARN Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1cnn(Cc2ccccc2Cl)c1 ZINC000040089605 527117408 /nfs/dbraw/zinc/11/74/08/527117408.db2.gz HAVORULNCLILLL-INIZCTEOSA-N 0 0 389.846 3.962 50 30 GHEARN C=CCn1c(SCC(=O)NCC)nnc1-c1cc2c(s1)CC[C@H](CC)C2 ZINC000003382635 527336032 /nfs/dbraw/zinc/33/60/32/527336032.db2.gz LCGIPPCNDCDHCJ-ZDUSSCGKSA-N 0 0 390.578 3.936 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2/C(=O)c3c(c(C)ccc3O)[C@@H]2C)cc1OC ZINC000096935775 528108676 /nfs/dbraw/zinc/10/86/76/528108676.db2.gz UOZJRJIVFAGZGZ-DWKHYPNZSA-N 0 0 395.455 3.608 50 30 GHEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)c1 ZINC000046127665 570210574 /nfs/dbraw/zinc/21/05/74/570210574.db2.gz ZXOXFSOYFQNIQM-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(C)c1)NC[C@H]1CCCO1 ZINC000046129104 570211017 /nfs/dbraw/zinc/21/10/17/570211017.db2.gz FOJGOTYOEVXWFF-GOSISDBHSA-N 0 0 381.476 3.771 50 30 GHEARN COc1ccc(NC(=NC(=O)c2ccccc2)NC[C@@H]2CCCO2)cc1Cl ZINC000046131379 570211981 /nfs/dbraw/zinc/21/19/81/570211981.db2.gz MIYZSGIVMBTNLE-INIZCTEOSA-N 0 0 387.867 3.726 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(F)c2)cc1 ZINC000046131936 570212239 /nfs/dbraw/zinc/21/22/39/570212239.db2.gz GGSPWOMEGPNAJG-LJQANCHMSA-N 0 0 385.439 3.601 50 30 GHEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc(C)cc1 ZINC000048264768 570225278 /nfs/dbraw/zinc/22/52/78/570225278.db2.gz YBYUZPLRZQXPNH-UHFFFAOYSA-N 0 0 391.500 3.809 50 30 GHEARN N#Cc1c(COC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cn2ccccc12 ZINC000048288111 570228130 /nfs/dbraw/zinc/22/81/30/570228130.db2.gz WKMGQWADVCYPOT-UHFFFAOYSA-N 0 0 393.830 3.948 50 30 GHEARN C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1C1CCCCC1 ZINC000006082954 570238931 /nfs/dbraw/zinc/23/89/31/570238931.db2.gz XCVZQYVFGCBLHY-UHFFFAOYSA-N 0 0 396.516 3.900 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1ccccn1 ZINC000013571465 570247229 /nfs/dbraw/zinc/24/72/29/570247229.db2.gz GDVZNNUXEGUATE-IBGZPJMESA-N 0 0 387.443 3.978 50 30 GHEARN C#CCN(Cc1ccc(C)cc1)C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000048375191 570249158 /nfs/dbraw/zinc/24/91/58/570249158.db2.gz TWXLAOGZUNYYLX-UHFFFAOYSA-N 0 0 392.543 3.680 50 30 GHEARN Cc1ccc(-c2csc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)n2)cc1 ZINC000023325053 570262630 /nfs/dbraw/zinc/26/26/30/570262630.db2.gz QTUPEABSLWHIFE-UHFFFAOYSA-N 0 0 392.484 3.867 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)OCc2nc(-c3ccccc3)no2)c1C#N ZINC000010711850 570285956 /nfs/dbraw/zinc/28/59/56/570285956.db2.gz YHYZCAGFQREYKM-UHFFFAOYSA-N 0 0 392.440 3.960 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1/C=C/c1ccccc1 ZINC000015961507 570301359 /nfs/dbraw/zinc/30/13/59/570301359.db2.gz ZHZCNDYNBGROEI-IXDOJHRFSA-N 0 0 391.467 3.951 50 30 GHEARN C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4ccccc4C#N)cc3c2C1 ZINC000032945362 570301870 /nfs/dbraw/zinc/30/18/70/570301870.db2.gz ZQPIGLSNIFQJPX-CQSZACIVSA-N 0 0 387.439 3.960 50 30 GHEARN C=CCN(C(=O)CCNC(=O)c1ccccc1C)c1nc2c(s1)CCCC2 ZINC000029763107 570311152 /nfs/dbraw/zinc/31/11/52/570311152.db2.gz WGUQNWVVZNZGQQ-UHFFFAOYSA-N 0 0 383.517 3.669 50 30 GHEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)CSc3c[nH]c4ccccc34)C2)c1 ZINC000575612211 570336872 /nfs/dbraw/zinc/33/68/72/570336872.db2.gz JJLIOQPCQOSMDH-INIZCTEOSA-N 0 0 392.484 3.597 50 30 GHEARN N#CCCn1cc(C(=O)N2CCCCC2)c(-c2cccc(Br)c2)n1 ZINC000003372213 570343310 /nfs/dbraw/zinc/34/33/10/570343310.db2.gz KQPFPCPFRWMBIV-UHFFFAOYSA-N 0 0 387.281 3.852 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F ZINC000004865244 570351075 /nfs/dbraw/zinc/35/10/75/570351075.db2.gz VNCJUQVTYRJBIQ-SFHVURJKSA-N 0 0 387.382 3.580 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O ZINC000004899083 570358653 /nfs/dbraw/zinc/35/86/53/570358653.db2.gz SBXPPTLIBVNPQD-JIIKEMMSSA-N 0 0 397.500 3.948 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1Cl ZINC000004934413 570374614 /nfs/dbraw/zinc/37/46/14/570374614.db2.gz MIXOCNBEZUQROZ-UHFFFAOYSA-N 0 0 384.848 3.916 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(OC)cc1 ZINC000004573030 570385422 /nfs/dbraw/zinc/38/54/22/570385422.db2.gz ZBBCKETUHHUOEP-SLNYWTKHSA-N 0 0 383.473 3.675 50 30 GHEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F ZINC000004971908 570386663 /nfs/dbraw/zinc/38/66/63/570386663.db2.gz HMZUHNPYKWITEN-PZBABLGHSA-N 0 0 398.278 3.893 50 30 GHEARN C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1nc2ccc(OCC)cc2s1 ZINC000002893027 570391038 /nfs/dbraw/zinc/39/10/38/570391038.db2.gz MJBMFCNREZVNOJ-CABCVRRESA-N 0 0 386.473 3.945 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1 ZINC000035610485 570403392 /nfs/dbraw/zinc/40/33/92/570403392.db2.gz TXQJHJLVIVTULJ-MRXNPFEDSA-N 0 0 394.544 3.505 50 30 GHEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2COc2ccccc2)c(O)c1 ZINC000004872925 570414455 /nfs/dbraw/zinc/41/44/55/570414455.db2.gz HBXPTBFGQWUKLC-FYJGNVAPSA-N 0 0 397.504 3.580 50 30 GHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1OC ZINC000004914844 570417836 /nfs/dbraw/zinc/41/78/36/570417836.db2.gz IUDMAOVUMADCNX-RHSMWYFYSA-N 0 0 395.430 3.847 50 30 GHEARN CN(C)C(=S)N/N=C1/c2ccccc2C(c2ccccc2)(c2ccccc2)C1=O ZINC000005124264 570421071 /nfs/dbraw/zinc/42/10/71/570421071.db2.gz KVIFMIFUGAASDS-DAFNUICNSA-N 0 0 399.519 3.744 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)C=Cc2ccc(C(=O)OC)cc2)c1C ZINC000035681659 570422533 /nfs/dbraw/zinc/42/25/33/570422533.db2.gz LVXZYXNSVKVCKA-FLIBITNWSA-N 0 0 381.428 3.517 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000011859771 570439949 /nfs/dbraw/zinc/43/99/49/570439949.db2.gz RAQQIDWQCMOBRE-CJGMICOPSA-N 0 0 386.498 3.676 50 30 GHEARN COC(=O)C1=C(C)NC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O ZINC000005633896 570449370 /nfs/dbraw/zinc/44/93/70/570449370.db2.gz NQGOODYQNTVBIY-NTEUORMPSA-N 0 0 377.318 3.926 50 30 GHEARN N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2nccs2)c1 ZINC000006510631 570462914 /nfs/dbraw/zinc/46/29/14/570462914.db2.gz DVTYPAIWRHRFMD-UHFFFAOYSA-N 0 0 394.481 3.998 50 30 GHEARN C#CCN1CCCC[C@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284848 570473841 /nfs/dbraw/zinc/47/38/41/570473841.db2.gz FLRKONFLBFSADV-KSSFIOAISA-N 0 0 385.508 3.923 50 30 GHEARN Cc1ccc(C(=N)NC(=NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000006404484 570479150 /nfs/dbraw/zinc/47/91/50/570479150.db2.gz PYXCGSDKHDYVCK-UHFFFAOYSA-N 0 0 391.496 3.844 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC)C1=C(CCCC1=O)N2 ZINC000006459053 570480659 /nfs/dbraw/zinc/48/06/59/570480659.db2.gz ZESAMVXMAOGXJD-INIZCTEOSA-N 0 0 395.484 3.621 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 ZINC000006786968 570493398 /nfs/dbraw/zinc/49/33/98/570493398.db2.gz MGGIOTRMSFZSAE-GOSISDBHSA-N 0 0 392.436 3.935 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 ZINC000006813281 570495078 /nfs/dbraw/zinc/49/50/78/570495078.db2.gz VWZGLKXVLDRPFQ-QGZVFWFLSA-N 0 0 389.835 3.856 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005800639 570535462 /nfs/dbraw/zinc/53/54/62/570535462.db2.gz DOBMPAXVYJDQNO-SFHVURJKSA-N 0 0 389.386 3.707 50 30 GHEARN CCOc1cccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3ncnn32)c1 ZINC000009484277 570558909 /nfs/dbraw/zinc/55/89/09/570558909.db2.gz UTDGHXBPGAOJIU-XOBRGWDASA-N 0 0 376.416 3.686 50 30 GHEARN CC(C)c1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2N)cc1 ZINC000005352843 570559967 /nfs/dbraw/zinc/55/99/67/570559967.db2.gz UWFBKEZYKHSEKF-UHFFFAOYSA-N 0 0 379.489 3.858 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccccc1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000005348647 570562335 /nfs/dbraw/zinc/56/23/35/570562335.db2.gz HIAGFSBWKDNSOS-SFHVURJKSA-N 0 0 395.422 3.718 50 30 GHEARN CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000005477367 570607278 /nfs/dbraw/zinc/60/72/78/570607278.db2.gz WOLMHDGAJFYUTH-MHWRWJLKSA-N 0 0 387.324 3.776 50 30 GHEARN CCOc1ccc(/C=N\OC(=O)c2ccccc2I)cc1 ZINC000012411689 570655925 /nfs/dbraw/zinc/65/59/25/570655925.db2.gz IAXUGYXNGXKNSJ-WQRHYEAKSA-N 0 0 395.196 3.881 50 30 GHEARN COc1ccc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c(Cl)nc2c1 ZINC000005575906 570659370 /nfs/dbraw/zinc/65/93/70/570659370.db2.gz AUUSZJYWXZYXQX-RGVLZGJSSA-N 0 0 389.864 3.518 50 30 GHEARN COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1 ZINC000013633683 570663330 /nfs/dbraw/zinc/66/33/30/570663330.db2.gz UALJPIUHOGZNOO-LSHDLFTRSA-N 0 0 393.472 3.777 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1 ZINC000012418233 570670815 /nfs/dbraw/zinc/67/08/15/570670815.db2.gz HDCXFMLOQKBAAV-UHFFFAOYSA-N 0 0 386.455 3.793 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1 ZINC000012418263 570670833 /nfs/dbraw/zinc/67/08/33/570670833.db2.gz PWLRWTRKKAXDJG-UHFFFAOYSA-N 0 0 378.457 3.546 50 30 GHEARN N#Cc1ccc(S(=O)(=O)N2CCS[C@@H](c3cc(F)ccc3F)CC2)cc1 ZINC000219358494 570726437 /nfs/dbraw/zinc/72/64/37/570726437.db2.gz DJXZFGAUWJPIAU-GOSISDBHSA-N 0 0 394.468 3.705 50 30 GHEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1cccc(OC(F)F)c1 ZINC000007016470 570742034 /nfs/dbraw/zinc/74/20/34/570742034.db2.gz VASGPYIUWGRQSJ-UHFFFAOYSA-N 0 0 386.310 3.701 50 30 GHEARN Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)c(C#N)c(C)c1C ZINC000007059986 570773642 /nfs/dbraw/zinc/77/36/42/570773642.db2.gz HRHAAIORJKKWHM-UHFFFAOYSA-N 0 0 394.500 3.735 50 30 GHEARN COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1 ZINC000007097492 570788482 /nfs/dbraw/zinc/78/84/82/570788482.db2.gz BFVDULGIQWANIQ-OAHLLOKOSA-N 0 0 399.516 3.865 50 30 GHEARN C[C@@H](C(=O)Nc1ccccc1OC(F)F)N(C)CC(=O)Nc1ccc(F)cc1 ZINC000082108694 570791546 /nfs/dbraw/zinc/79/15/46/570791546.db2.gz UEGFCQAEGFCASL-LBPRGKRZSA-N 0 0 395.381 3.974 50 30 GHEARN C[C@H](Nc1ccc(I)cc1)C(=O)Nc1ccccc1C#N ZINC000007225012 570817952 /nfs/dbraw/zinc/81/79/52/570817952.db2.gz YSFCWOXSKCQRAJ-NSHDSACASA-N 0 0 391.212 3.602 50 30 GHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OC ZINC000004505798 570818582 /nfs/dbraw/zinc/81/85/82/570818582.db2.gz JEHZCVIRAYJNBO-KGENOOAVSA-N 0 0 384.457 3.560 50 30 GHEARN C[C@@H](C#N)CSc1ccccc1NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000065453542 570820705 /nfs/dbraw/zinc/82/07/05/570820705.db2.gz QZRNIXVSOTXRHK-ZDUSSCGKSA-N 0 0 393.476 3.773 50 30 GHEARN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)S2)cc1 ZINC000004677940 570823589 /nfs/dbraw/zinc/82/35/89/570823589.db2.gz QCLCEHLWGGAHOF-RGEXLXHISA-N 0 0 379.485 3.723 50 30 GHEARN CCOc1ccc(CCNC(=O)Cn2cc(C#N)c3ccccc32)cc1OCC ZINC000051319125 570911658 /nfs/dbraw/zinc/91/16/58/570911658.db2.gz YVECOPJAKKQKBX-UHFFFAOYSA-N 0 0 391.471 3.669 50 30 GHEARN Cc1ccc(N2CCOC2=O)c(-c2cccc(C(=O)N3CCC[C@@H](C#N)C3)c2)c1 ZINC000534660429 570916753 /nfs/dbraw/zinc/91/67/53/570916753.db2.gz SSQWNHCARGRLAX-KRWDZBQOSA-N 0 0 389.455 3.994 50 30 GHEARN C=CCNC(=S)NN=Cc1ccc(-c2ccc(C(=O)OCCCC)cc2)o1 ZINC000252596574 571003734 /nfs/dbraw/zinc/00/37/34/571003734.db2.gz CKRWQPBURXVHFY-UHFFFAOYSA-N 0 0 385.489 3.888 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(F)c1)NC[C@H]1CCCO1 ZINC000046132239 571024032 /nfs/dbraw/zinc/02/40/32/571024032.db2.gz LIVUQIKYYDJQBD-QGZVFWFLSA-N 0 0 385.439 3.520 50 30 GHEARN CCN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1nc2c(cccc2C)s1 ZINC000007738401 571028922 /nfs/dbraw/zinc/02/89/22/571028922.db2.gz CNMADJJUKBQBDR-UHFFFAOYSA-N 0 0 394.500 3.767 50 30 GHEARN CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC#N)CC1 ZINC000007768155 571034422 /nfs/dbraw/zinc/03/44/22/571034422.db2.gz PWFSAIWPXBSXRG-UHFFFAOYSA-N 0 0 384.530 3.942 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CCSc3ccccc3)sc2C1 ZINC000004275223 571040655 /nfs/dbraw/zinc/04/06/55/571040655.db2.gz NEAOWAUQVNCAGS-UHFFFAOYSA-N 0 0 385.514 3.645 50 30 GHEARN C=CCn1nnnc1NCc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000004943002 571042819 /nfs/dbraw/zinc/04/28/19/571042819.db2.gz JBBNAQREZRIETQ-UHFFFAOYSA-N 0 0 385.855 3.712 50 30 GHEARN Cn1c(NC(=O)c2ccc(OCc3ccccc3)nc2)nc2c1cccc2C#N ZINC000225607719 861210824 /nfs/dbraw/zinc/21/08/24/861210824.db2.gz KBDNRVJVRICKBJ-UHFFFAOYSA-N 0 0 383.411 3.671 50 30 GHEARN CC(C)c1n[nH]c(C(=O)N(CCC#N)CCC(F)(F)F)c1Br ZINC000079071135 847140970 /nfs/dbraw/zinc/14/09/70/847140970.db2.gz PNBBIBZFCCNMMM-UHFFFAOYSA-N 0 0 381.196 3.604 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2n[nH]c(-c3cccs3)n2)cc1Cl ZINC000003344147 862354121 /nfs/dbraw/zinc/35/41/21/862354121.db2.gz IKVGQACOIPFGIO-UHFFFAOYSA-N 0 0 375.866 3.789 50 30 GHEARN CCOC(=O)C(=CNc1ccc2c(c1)nnn2-c1ccc(Cl)cc1)C(C)=O ZINC000195750400 853385062 /nfs/dbraw/zinc/38/50/62/853385062.db2.gz YNQODDWBWHLLCE-WJDWOHSUSA-N 0 0 384.823 3.522 50 30 GHEARN C[C@H](C1CC1)n1nccc1NC(=O)NC1(c2ccc(C#N)cc2)CCOCC1 ZINC000529069868 855374496 /nfs/dbraw/zinc/37/44/96/855374496.db2.gz OMUGVLWFAMXJHS-OAHLLOKOSA-N 0 0 379.464 3.553 50 30 GHEARN N#Cc1cccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 ZINC000008231964 856074932 /nfs/dbraw/zinc/07/49/32/856074932.db2.gz ZQVDYMWWOLLUAG-UHFFFAOYSA-N 0 0 392.465 3.697 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000004092887 862780711 /nfs/dbraw/zinc/78/07/11/862780711.db2.gz SAZXVRQDWZUTLG-MRXNPFEDSA-N 0 0 377.227 3.873 50 30 GHEARN CCOC(=O)c1sc2nccc(N(C)C)c2c1/N=C/NOCc1ccccc1 ZINC000008828921 856375639 /nfs/dbraw/zinc/37/56/39/856375639.db2.gz LLBPKAIWBYHSTJ-UHFFFAOYSA-N 0 0 398.488 3.920 50 30 GHEARN N#Cc1c(OCC(=O)NCc2ccco2)nc(-c2ccccc2)c2c1CCCC2 ZINC000032073598 862798090 /nfs/dbraw/zinc/79/80/90/862798090.db2.gz KIIIJGZTVUDSSH-UHFFFAOYSA-N 0 0 387.439 3.787 50 30 GHEARN N#Cc1c2c(c(C3CCCCC3)nc1OCC(=O)NCc1ccco1)CCC2 ZINC000032093975 862807796 /nfs/dbraw/zinc/80/77/96/862807796.db2.gz XFRWJCDAKKNKHQ-UHFFFAOYSA-N 0 0 379.460 3.778 50 30 GHEARN N#Cc1nc(-c2ccccc2Cl)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124319 862819775 /nfs/dbraw/zinc/81/97/75/862819775.db2.gz RSSKWJMOBDPEOI-KGLIPLIRSA-N 0 0 392.846 3.652 50 30 biogenic GHEARN CCn1cc(/C=C2/Oc3cc(OCC(=O)OC)ccc3C2=O)c2ccccc21 ZINC000008992176 856693133 /nfs/dbraw/zinc/69/31/33/856693133.db2.gz MYGIBUVOJKCJOB-KEBDBYFISA-N 0 0 377.396 3.829 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccncc2)/C1=C/c1ccccc1 ZINC000008992450 856693903 /nfs/dbraw/zinc/69/39/03/856693903.db2.gz OTXSOLGOMIJWQK-XMHGGMMESA-N 0 0 376.437 3.510 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000004170174 862836390 /nfs/dbraw/zinc/83/63/90/862836390.db2.gz ZXLAEFLFTGZFIN-PBHICJAKSA-N 0 0 387.819 3.690 50 30 GHEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)CCc3ccccc3)sc2C1 ZINC000004280356 862928903 /nfs/dbraw/zinc/92/89/03/862928903.db2.gz FIKYVUYVAGBVGL-UHFFFAOYSA-N 0 0 383.473 3.706 50 30 GHEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O ZINC000020582089 860614227 /nfs/dbraw/zinc/61/42/27/860614227.db2.gz JXBKRUXJQUFZSN-SFHVURJKSA-N 0 0 388.430 3.632 50 30 GHEARN CCO/C(Cc1ccc(OC)c(OC)c1)=N\CCc1ccc(OC)c(OC)c1 ZINC000096593890 860995420 /nfs/dbraw/zinc/99/54/20/860995420.db2.gz UWMIGGFFVPTEQN-FCQUAONHSA-N 0 0 387.476 3.941 50 30 GHEARN CCn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000598800202 865032220 /nfs/dbraw/zinc/03/22/20/865032220.db2.gz NRNYCMQVFLBUBH-CRAIPNDOSA-N 0 0 393.472 3.614 50 30 GHEARN Cc1cc(C(F)(F)F)nc(CNC(=O)CC2=C(c3ccccc3)CCC2=O)n1 ZINC000827801547 865119630 /nfs/dbraw/zinc/11/96/30/865119630.db2.gz SOFPDBDELDGWHU-UHFFFAOYSA-N 0 0 389.377 3.627 50 30 GHEARN COc1ccc(CCNC(=O)N2CCc3c(CC#N)cccc3C2)c(Cl)c1 ZINC000599008029 866198447 /nfs/dbraw/zinc/19/84/47/866198447.db2.gz FXYIEYNYFORKAK-UHFFFAOYSA-N 0 0 383.879 3.725 50 30 GHEARN COC(=O)c1ccc(N=C2S/C(=C\c3cc(C)n(C)c3C)C(=O)N2C)cc1 ZINC000252625555 882111117 /nfs/dbraw/zinc/11/11/17/882111117.db2.gz QMORSIQLIJBOBO-GIKHVEQZSA-N 0 0 383.473 3.662 50 30 GHEARN CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1ccnc(Cl)c1 ZINC000095468053 885704510 /nfs/dbraw/zinc/70/45/10/885704510.db2.gz NAVYRBPBZCPQOW-CMDGGOBGSA-N 0 0 381.819 3.994 50 30 GHEARN N#C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CC[C@@H](c2ccccc2)C1 ZINC000585123613 897653225 /nfs/dbraw/zinc/65/32/25/897653225.db2.gz KYLMIIJTJLVDNS-ZHALLVOQSA-N 0 0 390.439 3.689 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(OCc3nccn3C)cc2)cc(OC)c1 ZINC000047168547 901504032 /nfs/dbraw/zinc/50/40/32/901504032.db2.gz OCOOBRQQPFEZGR-WTKPLQERSA-N 0 0 378.428 3.912 50 30 GHEARN COc1cc2c(c(/C=C/C(=O)c3ccc(C(F)(F)F)[nH]c3=O)c1)O[C@@H](C)C2 ZINC000109195750 907770803 /nfs/dbraw/zinc/77/08/03/907770803.db2.gz UAKJPRFVUAIUSX-GFAPAMAISA-N 0 0 379.334 3.622 50 30 GHEARN O[C@]1(c2ccc(OC(F)F)cc2)CSC(=Nc2cccnc2)N1C1CC1 ZINC000254291603 916459993 /nfs/dbraw/zinc/45/99/93/916459993.db2.gz XOWCQYKBGSEVFU-SFHVURJKSA-N 0 0 377.416 3.727 50 30 GHEARN CC1(C)[C@H]2CC[C@]1(C)C(=N/N=C1\NC(=O)/C(=C3\c4ccccc4NC3=O)S1)C2 ZINC000254352024 916555837 /nfs/dbraw/zinc/55/58/37/916555837.db2.gz OAVDCIKHNKFDAA-VSGOPCMNSA-N 0 0 394.500 3.771 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=Cc2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-] ZINC000254846382 917107145 /nfs/dbraw/zinc/10/71/45/917107145.db2.gz UBZFHFZGAOKUHU-UHFFFAOYSA-N 0 0 375.450 3.513 50 30 GHEARN Nc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018200639 210215899 /nfs/dbraw/zinc/21/58/99/210215899.db2.gz BTHWJZMYYVXPRQ-PIGZYNQJSA-N 0 0 397.891 3.991 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N[C@@H](C)c1ccccc1C ZINC000017188185 210205966 /nfs/dbraw/zinc/20/59/66/210205966.db2.gz SVTWSPUFNJTFSV-HNNXBMFYSA-N 0 0 391.427 3.593 50 30 GHEARN COc1cc(/C=N/O)cc(I)c1OCc1ccc(C)cc1 ZINC000016156329 210184480 /nfs/dbraw/zinc/18/44/80/210184480.db2.gz KCEAWVRPUOMIMZ-GIJQJNRQSA-N 0 0 397.212 3.995 50 30 GHEARN C=CCNC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F ZINC000003050323 210113923 /nfs/dbraw/zinc/11/39/23/210113923.db2.gz UWWBDQLOHHGBAJ-UHFFFAOYSA-N 0 0 378.379 3.930 50 30 GHEARN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3)S2)c1 ZINC000013147461 210052901 /nfs/dbraw/zinc/05/29/01/210052901.db2.gz DCPLUCSKYAHSDW-SLNYWTKHSA-N 0 0 383.473 3.675 50 30 GHEARN CC(=O)C1=NN(c2ccc(Cl)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809971 209690648 /nfs/dbraw/zinc/69/06/48/209690648.db2.gz SSZOAQSPGYNOJU-INIZCTEOSA-N 0 0 381.910 3.906 50 30 GHEARN Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1-c1ccccc1 ZINC000006110344 209630223 /nfs/dbraw/zinc/63/02/23/209630223.db2.gz TXFBLJJADDODRY-UHFFFAOYSA-N 0 0 383.864 3.832 50 30 GHEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Br)cc1)CCC2 ZINC000005589151 209605055 /nfs/dbraw/zinc/60/50/55/209605055.db2.gz HMJDNSXRTBCMEP-UHFFFAOYSA-N 0 0 388.290 3.935 50 30 GHEARN Clc1nc2cc3c(cc2cc1C=NN=c1[nH]c2ccccc2[nH]1)OCCO3 ZINC000005460854 209596142 /nfs/dbraw/zinc/59/61/42/209596142.db2.gz FOCYHBDFISGEFZ-UFFVCSGVSA-N 0 0 379.807 3.982 50 30 GHEARN CC1CCN(S(=O)(=O)c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)CC1 ZINC000004592998 209501301 /nfs/dbraw/zinc/50/13/01/209501301.db2.gz IWNMGKPOTSHQTE-FYJGNVAPSA-N 0 0 386.473 3.587 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@H](c3cccnc3)C12 ZINC000004194204 209471931 /nfs/dbraw/zinc/47/19/31/209471931.db2.gz NRYYFPRTGMLJRM-LJQANCHMSA-N 0 0 389.484 3.987 50 30 GHEARN COc1ccccc1[C@@H](C(C#N)C#N)[C@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 ZINC000003110532 209410544 /nfs/dbraw/zinc/41/05/44/209410544.db2.gz FMPOUILSBSOVMB-VQTJNVASSA-N 0 0 397.381 3.564 50 30 GHEARN CCOC(=O)c1ccn(CSc2nc(C(F)(F)F)c3c(c2C#N)CCC3)n1 ZINC000002782768 209384562 /nfs/dbraw/zinc/38/45/62/209384562.db2.gz ZPFDEOQLQBZYBU-UHFFFAOYSA-N 0 0 396.394 3.584 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002796188 209386602 /nfs/dbraw/zinc/38/66/02/209386602.db2.gz YDAYGAKMLOCSQO-FQEVSTJZSA-N 0 0 399.487 3.958 50 30 GHEARN CC(C)c1ccc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)cc1 ZINC000002328301 209357336 /nfs/dbraw/zinc/35/73/36/209357336.db2.gz BXTSGFVFSCKPHM-INIZCTEOSA-N 0 0 384.439 3.641 50 30 GHEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccc(F)cc2)cc1 ZINC000002291180 209355236 /nfs/dbraw/zinc/35/52/36/209355236.db2.gz MLWUFHMJJMSRFY-UHFFFAOYSA-N 0 0 393.422 3.771 50 30 GHEARN Cc1nc2c3cc(Br)ccc3[nH]c2c(=O)n1/N=C/c1ccc(F)cc1 ZINC000002223290 209351410 /nfs/dbraw/zinc/35/14/10/209351410.db2.gz HILOPDYFFWIRPJ-ZVBGSRNCSA-N 0 0 399.223 3.970 50 30 GHEARN CCOc1cc(C#N)c(NC(=O)COc2ccc3c(c2)CCC3)cc1OCC ZINC000001080813 209298300 /nfs/dbraw/zinc/29/83/00/209298300.db2.gz WJHASMZDTYTDQS-UHFFFAOYSA-N 0 0 380.444 3.862 50 30 GHEARN N#Cc1nc(COc2ccc(Br)cc2)oc1NCc1ccncc1 ZINC000000934601 209280561 /nfs/dbraw/zinc/28/05/61/209280561.db2.gz PQKHBMFCRYLLPS-UHFFFAOYSA-N 0 0 385.221 3.895 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000000689205 209258830 /nfs/dbraw/zinc/25/88/30/209258830.db2.gz HFLBYLFZKSZFIK-FQEVSTJZSA-N 0 0 388.471 3.719 50 30 GHEARN O=C1C[C@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3ccccc3F)C12 ZINC000009012362 209246865 /nfs/dbraw/zinc/24/68/65/209246865.db2.gz FVKPJXSONXCYPI-MPBGBICISA-N 0 0 376.391 3.539 50 30 GHEARN C#CC[C@H](NC(=O)c1csc(I)c1)c1ccccc1 ZINC000089261534 209235125 /nfs/dbraw/zinc/23/51/25/209235125.db2.gz FGELFWKEWSISNZ-ZDUSSCGKSA-N 0 0 381.238 3.847 50 30 GHEARN C=CCN1c2cc(C(=O)NCc3ccccc3)ccc2N2CCCC[C@@H]2C1=O ZINC000021938722 209175139 /nfs/dbraw/zinc/17/51/39/209175139.db2.gz MMSMVLBCCVURHD-HXUWFJFHSA-N 0 0 375.472 3.508 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000018940982 209172176 /nfs/dbraw/zinc/17/21/76/209172176.db2.gz RYGAVVRIQYNNTI-UHFFFAOYSA-N 0 0 386.882 3.995 50 30 GHEARN C=CCNc1nnc(S[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)s1 ZINC000002225341 209168308 /nfs/dbraw/zinc/16/83/08/209168308.db2.gz VDZHEWQJVYSSJT-GFCCVEGCSA-N 0 0 394.909 3.522 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2 ZINC000002113538 209168332 /nfs/dbraw/zinc/16/83/32/209168332.db2.gz QRJQMLQJPJKBLS-SFHVURJKSA-N 0 0 380.429 3.854 50 30 GHEARN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC ZINC000013881002 209165634 /nfs/dbraw/zinc/16/56/34/209165634.db2.gz SATVLSIXYUALPI-LCYFTJDESA-N 0 0 396.262 3.526 50 30 GHEARN C=CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccnc1 ZINC000008472372 209162367 /nfs/dbraw/zinc/16/23/67/209162367.db2.gz BGXKPOQMBQWMKU-SFHVURJKSA-N 0 0 391.500 3.638 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1ccncc1 ZINC000012323413 209163356 /nfs/dbraw/zinc/16/33/56/209163356.db2.gz RPBSDXMWLNDVFV-UHFFFAOYSA-N 0 0 395.484 3.771 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OCC)c(O)c1 ZINC000012111583 209162248 /nfs/dbraw/zinc/16/22/48/209162248.db2.gz GNHXMSVHATWFPQ-HXUWFJFHSA-N 0 0 391.423 3.937 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccnc1 ZINC000008471816 209161324 /nfs/dbraw/zinc/16/13/24/209161324.db2.gz SVNNXWWTBBFKAH-OAHLLOKOSA-N 0 0 391.500 3.596 50 30 GHEARN C=CCN1C(=O)S/C(=C\c2cc(Br)c(OC)cc2OC)C1=O ZINC000005879683 209142885 /nfs/dbraw/zinc/14/28/85/209142885.db2.gz SLAVAULPWKFQJY-QPEQYQDCSA-N 0 0 384.251 3.689 50 30 GHEARN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(C(F)(F)F)cn1)CCCC2 ZINC000215707042 211741001 /nfs/dbraw/zinc/74/10/01/211741001.db2.gz QDMZSBBKZOSTSD-UHFFFAOYSA-N 0 0 392.406 3.977 50 30 GHEARN Cc1sc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c(C#N)c1C ZINC000012070259 211678022 /nfs/dbraw/zinc/67/80/22/211678022.db2.gz SDXHHWVPQKYDDF-UHFFFAOYSA-N 0 0 376.503 3.600 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2SC)nnc1-c1ccncc1 ZINC000006908523 211582005 /nfs/dbraw/zinc/58/20/05/211582005.db2.gz YMWWYXSRFQKGAY-UHFFFAOYSA-N 0 0 397.529 3.979 50 30 GHEARN Cc1oc(-c2cccs2)nc1C(=O)O[C@H]1CCN(c2ccc(C#N)cc2)C1=O ZINC000058923993 210921961 /nfs/dbraw/zinc/92/19/61/210921961.db2.gz XNKGSDHVQQOITM-HNNXBMFYSA-N 0 0 393.424 3.546 50 30 GHEARN N#Cc1ccccc1OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O ZINC000032962566 210610225 /nfs/dbraw/zinc/61/02/25/210610225.db2.gz GFSAZGCLFXAKSV-UHFFFAOYSA-N 0 0 382.375 3.574 50 30 GHEARN N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nncs1)CCCC2 ZINC000024569940 210466096 /nfs/dbraw/zinc/46/60/96/210466096.db2.gz JXXLUVVZCFRZMA-UHFFFAOYSA-N 0 0 395.513 3.810 50 30 GHEARN COc1ccc([C@@H]2CC(=O)Nc3sc4c(nc(N)c(C#N)c4C)c32)cc1OC ZINC000020029513 210312549 /nfs/dbraw/zinc/31/25/49/210312549.db2.gz BLVUNBOAMWURCG-NSHDSACASA-N 0 0 394.456 3.550 50 30 GHEARN CCc1nn2c(nnc3c2ccn(-c2ccccc2C#N)c3=O)c1-c1ccccc1 ZINC000019821506 210300858 /nfs/dbraw/zinc/30/08/58/210300858.db2.gz NKEYNBFUAFLOLX-UHFFFAOYSA-N 0 0 392.422 3.529 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(O[C@H](C)C(=O)OC)c(OC)c1)C2=O ZINC000008823722 221059631 /nfs/dbraw/zinc/05/96/31/221059631.db2.gz MPVAUCOSHKKNGZ-RBFBNPFJSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 ZINC000015083369 518331330 /nfs/dbraw/zinc/33/13/30/518331330.db2.gz WRUYHICJCBYDKL-OAHLLOKOSA-N 0 0 393.834 3.760 50 30 GHEARN C#Cc1cccc(NC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c1 ZINC000040040654 518367535 /nfs/dbraw/zinc/36/75/35/518367535.db2.gz UTGHACDDUBMTNS-UHFFFAOYSA-N 0 0 390.464 3.745 50 30 GHEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC(C)C ZINC000055054235 518600294 /nfs/dbraw/zinc/60/02/94/518600294.db2.gz GBHPAUJSTXEBTI-UHFFFAOYSA-N 0 0 389.565 3.911 50 30 GHEARN C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)cc3)no2)c1 ZINC000012379181 518618364 /nfs/dbraw/zinc/61/83/64/518618364.db2.gz OVJXRACPWXDJAM-UHFFFAOYSA-N 0 0 379.416 3.630 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000016788595 518641223 /nfs/dbraw/zinc/64/12/23/518641223.db2.gz FSBPMTIKLKWUKP-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN C=CCN(C(=O)C1CCC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000007037476 518730887 /nfs/dbraw/zinc/73/08/87/518730887.db2.gz WKSKFLDFOKYYCL-UHFFFAOYSA-N 0 0 376.503 3.533 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2)cc1 ZINC000001004069 518772568 /nfs/dbraw/zinc/77/25/68/518772568.db2.gz FDXWDJYBMRFSSC-UHFFFAOYSA-N 0 0 384.501 3.621 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C\c2ccccc2)cc1 ZINC000033291445 518773594 /nfs/dbraw/zinc/77/35/94/518773594.db2.gz YFKCQKVLXIQCGV-GDNBJRDFSA-N 0 0 382.485 3.701 50 30 GHEARN C=CCN(Cc1cccc(OC)c1)C(=O)c1c[nH]nc1-c1cccc(OC)c1 ZINC000055060827 518784158 /nfs/dbraw/zinc/78/41/58/518784158.db2.gz LPZGEPIIEUHCRV-UHFFFAOYSA-N 0 0 377.444 3.922 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N\N=C/c1ccccc1OC ZINC000005048990 518848067 /nfs/dbraw/zinc/84/80/67/518848067.db2.gz GLGNNIXPYHDGAE-HWFNBTOTSA-N 0 0 379.485 3.758 50 30 GHEARN C=CCN1c2ccc(C(=O)NC3CCCC3)cc2-c2ccccc2S1(=O)=O ZINC000033271874 518874248 /nfs/dbraw/zinc/87/42/48/518874248.db2.gz IJYCRFGAZCCAJM-UHFFFAOYSA-N 0 0 382.485 3.721 50 30 GHEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035870584 518921227 /nfs/dbraw/zinc/92/12/27/518921227.db2.gz GHCPBIQJMTUHIB-TZIWHRDSSA-N 0 0 381.907 3.510 50 30 GHEARN C=CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC ZINC000019973810 519029885 /nfs/dbraw/zinc/02/98/85/519029885.db2.gz HLWLZTXVRHYUMK-UHFFFAOYSA-N 0 0 379.456 3.961 50 30 GHEARN C=CCSc1nnc(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)s1 ZINC000025254617 519090986 /nfs/dbraw/zinc/09/09/86/519090986.db2.gz OLYOSCHDAYFDEO-AWEZNQCLSA-N 0 0 377.491 3.626 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)c1C ZINC000007159310 519168550 /nfs/dbraw/zinc/16/85/50/519168550.db2.gz UIRLKOFSXBXRIG-UHFFFAOYSA-N 0 0 397.471 3.809 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccco1 ZINC000002379808 519219652 /nfs/dbraw/zinc/21/96/52/519219652.db2.gz PBUWWVKIYBRTLK-UHFFFAOYSA-N 0 0 384.461 3.854 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1F ZINC000002621503 519220882 /nfs/dbraw/zinc/22/08/82/519220882.db2.gz HPAMYTBZRQHAPK-UHFFFAOYSA-N 0 0 393.447 3.873 50 30 GHEARN C=CCn1c(SCc2ccc(Br)cc2)nnc1-c1cnccn1 ZINC000002376995 519238157 /nfs/dbraw/zinc/23/81/57/519238157.db2.gz JHJVQVVJWKKVIL-UHFFFAOYSA-N 0 0 388.294 3.976 50 30 GHEARN CC(=O)Nc1sc(N=NCc2cccc([N+](=O)[O-])c2)nc1-c1cccs1 ZINC000013549667 519754084 /nfs/dbraw/zinc/75/40/84/519754084.db2.gz FUUTUXSLNPGWMX-RQZCQDPDSA-N 0 0 387.446 3.606 50 30 GHEARN CC(C)c1ccc(-c2nnn(CC(=O)Nc3ccccc3SCC#N)n2)cc1 ZINC000005087430 519833920 /nfs/dbraw/zinc/83/39/20/519833920.db2.gz SHYDMIWNUKWIMV-UHFFFAOYSA-N 0 0 392.488 3.718 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 ZINC000002776291 519971680 /nfs/dbraw/zinc/97/16/80/519971680.db2.gz XNSSOYAMQILRHP-IBGZPJMESA-N 0 0 389.517 3.932 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br ZINC000019772428 520495862 /nfs/dbraw/zinc/49/58/62/520495862.db2.gz JZKSLOWOXAHBDP-QGZVFWFLSA-N 0 0 390.277 3.980 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(OCC)cc2)SC(=Cc2cccn2C)C1=O ZINC000036301345 520535673 /nfs/dbraw/zinc/53/56/73/520535673.db2.gz XGKCUTOSSZHIOU-GHRIWEEISA-N 0 0 398.484 3.967 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102568869 520557859 /nfs/dbraw/zinc/55/78/59/520557859.db2.gz SWDLSFDZRQJSTL-LFVOPCPISA-N 0 0 381.428 3.623 50 30 GHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000019972765 520823887 /nfs/dbraw/zinc/82/38/87/520823887.db2.gz CXKYOYZWGLBDOV-OXJNMPFZSA-N 0 0 385.435 3.516 50 30 biogenic GHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000005901082 521035176 /nfs/dbraw/zinc/03/51/76/521035176.db2.gz GGYBUKITEXOMCS-CFFVULROSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN COc1cc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc(Br)c1O ZINC000096766786 521985340 /nfs/dbraw/zinc/98/53/40/521985340.db2.gz OXYFKZPOOHHJAD-RQOWECAXSA-N 0 0 377.190 3.788 50 30 GHEARN COc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002958523 522003563 /nfs/dbraw/zinc/00/35/63/522003563.db2.gz GUEIACWLGRBCAQ-AFUMVMLFSA-N 0 0 394.475 3.924 50 30 GHEARN COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(Cl)cc1 ZINC000004590405 522005856 /nfs/dbraw/zinc/00/58/56/522005856.db2.gz ZDAXWAYDSZPLTF-SSDVNMTOSA-N 0 0 388.880 3.993 50 30 GHEARN COCCn1c(SC[C@@H](C#N)CCC#N)nnc1-c1ccc(Cl)cc1 ZINC000007203077 522072767 /nfs/dbraw/zinc/07/27/67/522072767.db2.gz PTHUUAGVOHSBKA-CYBMUJFWSA-N 0 0 375.885 3.781 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)c1 ZINC000022828690 522191292 /nfs/dbraw/zinc/19/12/92/522191292.db2.gz UHAPQASHEWAXFU-UHFFFAOYSA-N 0 0 399.402 3.854 50 30 GHEARN CN(CC(=O)/C=C1\N(C)c2ccccc2C1(C)C)Cc1ccc2c(c1)OCO2 ZINC000017307118 522421481 /nfs/dbraw/zinc/42/14/81/522421481.db2.gz QLULEUDZOUQGIP-UUYOSTAYSA-N 0 0 378.472 3.728 50 30 GHEARN CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000006648358 522498367 /nfs/dbraw/zinc/49/83/67/522498367.db2.gz PJZVFTVJPIPLDN-UHFFFAOYSA-N 0 0 379.460 3.605 50 30 GHEARN CCC1N=NC(=S)N1N=Cc1ccc(COc2ccc(F)cc2Cl)o1 ZINC000036611464 522780720 /nfs/dbraw/zinc/78/07/20/522780720.db2.gz DXROISMKICEWBC-UFWORHAWSA-N 0 0 380.832 3.976 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(O)c(C)c2)C1=O ZINC000036257231 522897802 /nfs/dbraw/zinc/89/78/02/522897802.db2.gz UNBFFDAXPHVLNS-GZTJUZNOSA-N 0 0 397.452 3.863 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(C4CCCCC4)CC3=O)n2)cc1OC ZINC000013550326 523161086 /nfs/dbraw/zinc/16/10/86/523161086.db2.gz IFLZQSLDZFIROI-UHFFFAOYSA-N 0 0 399.516 3.672 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102494854 523273787 /nfs/dbraw/zinc/27/37/87/523273787.db2.gz KENINRPHHFNZDP-WOOAAIBNSA-N 0 0 383.444 3.861 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000102926718 523274718 /nfs/dbraw/zinc/27/47/18/523274718.db2.gz ZDIKWQNLWSQUEK-GHNGSUTGSA-N 0 0 385.847 3.798 50 30 GHEARN COc1ccc(/C(C)=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC ZINC000019772982 523363372 /nfs/dbraw/zinc/36/33/72/523363372.db2.gz VUTNYSJIEPHQND-KQWNVCNZSA-N 0 0 387.911 3.899 50 30 GHEARN COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000008321641 523401641 /nfs/dbraw/zinc/40/16/41/523401641.db2.gz OXOLBWSVXGTSGB-VGOFMYFVSA-N 0 0 385.485 3.766 50 30 GHEARN Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccccc1 ZINC000003310873 534708494 /nfs/dbraw/zinc/70/84/94/534708494.db2.gz QYYOBSKGRUEYJC-UHFFFAOYSA-N 0 0 395.463 3.660 50 30 GHEARN COc1ccc(C(=O)/C=C\c2ccc(C)cc2)c(OC(=O)N2CCOCC2)c1 ZINC000033702628 523544267 /nfs/dbraw/zinc/54/42/67/523544267.db2.gz DYEHPGIWMCSLJT-YFHOEESVSA-N 0 0 381.428 3.731 50 30 GHEARN CN=C(Nc1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000096544394 523672877 /nfs/dbraw/zinc/67/28/77/523672877.db2.gz TWGXDJIQAJPNNO-OAHLLOKOSA-N 0 0 391.855 3.751 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccccc1 ZINC000017246309 523793161 /nfs/dbraw/zinc/79/31/61/523793161.db2.gz TYSKUYNPEINJSL-FQEVSTJZSA-N 0 0 395.455 3.699 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C\c2ccc(OC(F)F)cc2)cc1 ZINC000033466812 523995915 /nfs/dbraw/zinc/99/59/15/523995915.db2.gz NIQBZNUKIDCNLM-XGICHPGQSA-N 0 0 375.371 3.651 50 30 GHEARN COc1ccc(Cl)cc1C(=O)ONC(=N)c1ccc(Br)cc1 ZINC000005012677 524199568 /nfs/dbraw/zinc/19/95/68/524199568.db2.gz OJTXXBCOUXBGGC-UHFFFAOYSA-N 0 0 383.629 3.588 50 30 GHEARN COc1ccccc1/C=C1\Oc2c(ccc3c2CN(C[C@H]2CCCO2)CO3)C1=O ZINC000013691786 524322447 /nfs/dbraw/zinc/32/24/47/524322447.db2.gz REIFKPCIKBPVCS-NBZOHKLQSA-N 0 0 393.439 3.642 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000102804132 525046781 /nfs/dbraw/zinc/04/67/81/525046781.db2.gz NZMJWTIECLRVGJ-WOOAAIBNSA-N 0 0 390.395 3.623 50 30 GHEARN C[C@@H](NC(=O)CON=C1CCC2(CC1)OCCO2)c1ccc2ccccc2c1 ZINC000054231813 525116951 /nfs/dbraw/zinc/11/69/51/525116951.db2.gz XDSJEEJLFFDCCA-MRXNPFEDSA-N 0 0 382.460 3.707 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1cccc(F)c1)CN(C[C@H]1CCCO1)CO3 ZINC000013683907 534848635 /nfs/dbraw/zinc/84/86/35/534848635.db2.gz IJVXZVVTRCJHLT-HSGPEQJXSA-N 0 0 381.403 3.773 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)c1 ZINC000102803513 525760602 /nfs/dbraw/zinc/76/06/02/525760602.db2.gz KCUFOBWRPXXPER-WOOAAIBNSA-N 0 0 390.395 3.618 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1 ZINC000102930115 525945532 /nfs/dbraw/zinc/94/55/32/525945532.db2.gz OQJYIELGEIWNHX-YDJIHCHBSA-N 0 0 389.407 3.916 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000102491174 525945763 /nfs/dbraw/zinc/94/57/63/525945763.db2.gz AAYSVFJPSMILPT-YDJIHCHBSA-N 0 0 389.407 3.916 50 30 GHEARN Cc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004402094 525963560 /nfs/dbraw/zinc/96/35/60/525963560.db2.gz JDLYJCLJCUOJIW-CJLVFECKSA-N 0 0 379.512 3.607 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000017993506 526032221 /nfs/dbraw/zinc/03/22/21/526032221.db2.gz KVPQEMLNSYZLEA-QGZVFWFLSA-N 0 0 391.452 3.938 50 30 GHEARN Cc1cc(C2N=NC(=S)N2N=Cc2cccc(Oc3ccccc3)c2)n[nH]1 ZINC000005625932 526060192 /nfs/dbraw/zinc/06/01/92/526060192.db2.gz BTQDFZPKFKIFFA-UDWIEESQSA-N 0 0 376.445 3.940 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1)c1ccc(Cl)cc1Cl ZINC000096336436 526268149 /nfs/dbraw/zinc/26/81/49/526268149.db2.gz DKWDAOZQOZYJGL-MRXNPFEDSA-N 0 0 392.238 3.564 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)Cc1c(F)cccc1Cl ZINC000007107928 526478984 /nfs/dbraw/zinc/47/89/84/526478984.db2.gz IHDXWIQZCQWRPO-UHFFFAOYSA-N 0 0 392.839 3.819 50 30 GHEARN N#Cc1ccc(-c2csc(C3=C(N)N(Cc4ccc(F)cc4)CC3=O)n2)cc1 ZINC000034769729 526582389 /nfs/dbraw/zinc/58/23/89/526582389.db2.gz UYRUPDHNVSMRCR-UHFFFAOYSA-N 0 0 390.443 3.533 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1F ZINC000004312371 526834410 /nfs/dbraw/zinc/83/44/10/526834410.db2.gz QLDQRHKFNVONEK-SJKOYZFVSA-N 0 0 387.432 3.645 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1ccc(Cl)cc1 ZINC000102865891 526954990 /nfs/dbraw/zinc/95/49/90/526954990.db2.gz TZFCRLPLZQACRM-SELCWUDQSA-N 0 0 394.814 3.950 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000102803719 526955475 /nfs/dbraw/zinc/95/54/75/526955475.db2.gz ZMUBQRFGGRZTSQ-GHNGSUTGSA-N 0 0 394.427 3.904 50 30 GHEARN C=CCSc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1 ZINC000003430730 527014277 /nfs/dbraw/zinc/01/42/77/527014277.db2.gz BKAZOWWTDYYPFO-UHFFFAOYSA-N 0 0 375.397 3.853 50 30 GHEARN O=[N+]([O-])c1ccc(N2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)cc1 ZINC000013519170 527363078 /nfs/dbraw/zinc/36/30/78/527363078.db2.gz CMXHWOZKOIRVKI-UHFFFAOYSA-N 0 0 390.896 3.856 50 30 GHEARN CC(C)=C1Oc2c(ccc3c2[C@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O ZINC000217667711 527390169 /nfs/dbraw/zinc/39/01/69/527390169.db2.gz WAWDOPWHBAMFRP-AWEZNQCLSA-N 0 0 387.391 3.838 50 30 biogenic GHEARN O=C(CN1C[C@@H]2CCC[C@@H]21)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000079051916 527587720 /nfs/dbraw/zinc/58/77/20/527587720.db2.gz XEGBLBTVPANGKR-BBRMVZONSA-N 0 0 383.414 3.614 50 30 GHEARN COc1ccccc1/C=N/n1c(=O)c2ccccc2nc1-c1ccccc1OC ZINC000000726813 570221184 /nfs/dbraw/zinc/22/11/84/570221184.db2.gz YGXBVXNVTRBMQJ-BUVRLJJBSA-N 0 0 385.423 3.963 50 30 GHEARN C=CCCC(=O)NCc1nnc(SCc2ccncc2)n1-c1ccc(F)cc1 ZINC000011913408 570234601 /nfs/dbraw/zinc/23/46/01/570234601.db2.gz DHYPVOSKLKTPED-UHFFFAOYSA-N 0 0 397.479 3.676 50 30 GHEARN C=CCN(CC=C)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C ZINC000012132302 570235484 /nfs/dbraw/zinc/23/54/84/570235484.db2.gz CPLPMJZLIOVMKC-UHFFFAOYSA-N 0 0 379.489 3.822 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O ZINC000012342699 570237087 /nfs/dbraw/zinc/23/70/87/570237087.db2.gz SFQLLIYPHFQZEX-RVDMUPIBSA-N 0 0 387.258 3.909 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)c(OC)c1 ZINC000014343495 570244358 /nfs/dbraw/zinc/24/43/58/570244358.db2.gz SOVYYMCULHNPKM-UHFFFAOYSA-N 0 0 380.444 3.568 50 30 GHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(C)cc2c1=O ZINC000000784845 570250548 /nfs/dbraw/zinc/25/05/48/570250548.db2.gz WDLUYXLEGKJLAR-UHFFFAOYSA-N 0 0 397.525 3.634 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(F)cc2)c1 ZINC000018208475 570254576 /nfs/dbraw/zinc/25/45/76/570254576.db2.gz OJZFYOQNVIPCMN-HXUWFJFHSA-N 0 0 396.462 3.582 50 30 GHEARN N#Cc1ccccc1NC(=O)CN1CCN(Cc2csc3ccccc23)CC1 ZINC000024828995 570310178 /nfs/dbraw/zinc/31/01/78/570310178.db2.gz LZYXIUQYGCUYAA-UHFFFAOYSA-N 0 0 390.512 3.529 50 30 GHEARN CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000004837563 570311876 /nfs/dbraw/zinc/31/18/76/570311876.db2.gz LBRBZPLTNHPZMG-BBWFWOEESA-N 0 0 379.508 3.636 50 30 GHEARN N#CCCn1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c2ccccc21 ZINC000004843805 570327015 /nfs/dbraw/zinc/32/70/15/570327015.db2.gz RNLDHSOQFOIJBK-UHFFFAOYSA-N 0 0 389.440 3.975 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1cccnc1 ZINC000006240954 570347937 /nfs/dbraw/zinc/34/79/37/570347937.db2.gz KKUJOGAINKYCFV-SFHVURJKSA-N 0 0 386.455 3.761 50 30 GHEARN COc1cccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000004520719 570381447 /nfs/dbraw/zinc/38/14/47/570381447.db2.gz IAAJBLWBKUZNRT-OCCSQVGLSA-N 0 0 383.469 3.770 50 30 GHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)c1OC ZINC000004520720 570381564 /nfs/dbraw/zinc/38/15/64/570381564.db2.gz IAAJBLWBKUZNRT-TZMCWYRMSA-N 0 0 383.469 3.770 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(N(CCC#N)CCC#N)cc1 ZINC000004728920 570398430 /nfs/dbraw/zinc/39/84/30/570398430.db2.gz JRRHRYYLUVWTAJ-SFHVURJKSA-N 0 0 390.487 3.567 50 30 GHEARN O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914780 570417916 /nfs/dbraw/zinc/41/79/16/570417916.db2.gz HQEKYGZCMPZLOV-WMLDXEAASA-N 0 0 380.375 3.738 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000004980601 570421163 /nfs/dbraw/zinc/42/11/63/570421163.db2.gz SHLQQCCNHOCUFY-SFHVURJKSA-N 0 0 385.847 3.955 50 30 GHEARN COc1cc(/C=N/NC(N)=S)ccc1OCc1ccc(Cl)cc1Cl ZINC000005236892 570431989 /nfs/dbraw/zinc/43/19/89/570431989.db2.gz DCZWGFRAMRMSEC-DNTJNYDQSA-N 0 0 384.288 3.748 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000006565621 570479114 /nfs/dbraw/zinc/47/91/14/570479114.db2.gz ZXLAEFLFTGZFIN-WMLDXEAASA-N 0 0 387.819 3.690 50 30 GHEARN Cc1csc([C@]2(C#N)Cc3c(C)nn(-c4ccccc4)c3N3CCC[C@@H]32)n1 ZINC000006599500 570489626 /nfs/dbraw/zinc/48/96/26/570489626.db2.gz LGJDYISNVARYCT-NQIIRXRSSA-N 0 0 375.501 3.932 50 30 GHEARN CCOC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O ZINC000005177296 570494131 /nfs/dbraw/zinc/49/41/31/570494131.db2.gz PMRNDFHFXOBYJK-XACIZNRCSA-N 0 0 383.356 3.541 50 30 GHEARN CC(=O)NC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1ccc(C#N)cc1 ZINC000005188801 570498281 /nfs/dbraw/zinc/49/82/81/570498281.db2.gz PKJHGXRZNDMYEC-RWEWTDSWSA-N 0 0 381.391 3.966 50 30 GHEARN Cc1cc(C)c(C)c(OCC(=O)ONC(=N)c2ccc(Br)cc2)c1 ZINC000004907625 570498944 /nfs/dbraw/zinc/49/89/44/570498944.db2.gz VJZLVQMHJOOOHH-UHFFFAOYSA-N 0 0 391.265 3.617 50 30 GHEARN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2c2ccc(F)cc2)ccc1Cl ZINC000005763680 570500640 /nfs/dbraw/zinc/50/06/40/570500640.db2.gz URZCDVPSPONNAD-QGMBQPNBSA-N 0 0 377.788 3.817 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccc(OCC)cc2)S/C1=N/N=C/c1ccco1 ZINC000005214316 570511892 /nfs/dbraw/zinc/51/18/92/570511892.db2.gz PEMNQLQHGZKTGZ-KQHGIQCESA-N 0 0 383.473 3.741 50 30 GHEARN COc1ccc(CCNC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC ZINC000006661304 570525184 /nfs/dbraw/zinc/52/51/84/570525184.db2.gz VVOIZBAGTJOZIA-UHFFFAOYSA-N 0 0 385.489 3.880 50 30 GHEARN Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc(C#N)cc3)[nH]c(=O)c2c1C ZINC000005254998 570530479 /nfs/dbraw/zinc/53/04/79/570530479.db2.gz BGQGXLBIYTZBNB-LBPRGKRZSA-N 0 0 398.513 3.734 50 30 GHEARN N#Cc1ccccc1NC(=O)c1cccn(Cc2c(F)cccc2Cl)c1=O ZINC000005269505 570545218 /nfs/dbraw/zinc/54/52/18/570545218.db2.gz WTYXPFRRNOTXGH-UHFFFAOYSA-N 0 0 381.794 3.813 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)cc1 ZINC000008995839 570545828 /nfs/dbraw/zinc/54/58/28/570545828.db2.gz JCMXJBLZNIDARV-IBGZPJMESA-N 0 0 375.424 3.827 50 30 GHEARN COc1cc(C2N=NC(=S)N2N=CC=Cc2ccccc2)cc(OC)c1OC ZINC000009011899 570546464 /nfs/dbraw/zinc/54/64/64/570546464.db2.gz XOSMGTFEBFMIOA-WDECGGBJSA-N 0 0 396.472 3.807 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCNc1nc(-c2ccsc2)nc2ccccc21 ZINC000022802407 570550337 /nfs/dbraw/zinc/55/03/37/570550337.db2.gz UQLSQDHYAQUXQI-UHFFFAOYSA-N 0 0 375.461 3.580 50 30 GHEARN CC(=O)Nc1ccc(C(=O)OCC(=O)c2cn(CCC#N)c3ccccc23)cc1 ZINC000005367293 570565079 /nfs/dbraw/zinc/56/50/79/570565079.db2.gz WFVMTKSLRMJMBK-UHFFFAOYSA-N 0 0 389.411 3.553 50 30 GHEARN COc1ccc([C@@H]2c3c(N)nc(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004331383 570575221 /nfs/dbraw/zinc/57/52/21/570575221.db2.gz SMUPDCFOKKKTKW-HNNXBMFYSA-N 0 0 396.516 3.990 50 30 GHEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccnc1 ZINC000004331426 570575539 /nfs/dbraw/zinc/57/55/39/570575539.db2.gz QEZPFBRMLRVOMW-AWEZNQCLSA-N 0 0 381.505 3.766 50 30 GHEARN CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2cccc(O)c2)cc1 ZINC000011915280 570592796 /nfs/dbraw/zinc/59/27/96/570592796.db2.gz VPQDEIWGHUQAHG-IBGZPJMESA-N 0 0 381.428 3.635 50 30 GHEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])o2)S1 ZINC000005480823 570610099 /nfs/dbraw/zinc/61/00/99/570610099.db2.gz OTACFYFJKIZRKA-AUWJEWJLSA-N 0 0 391.792 3.615 50 30 GHEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000005638560 570678249 /nfs/dbraw/zinc/67/82/49/570678249.db2.gz KYVTYBQHGMDNIU-ORWNMUSCSA-N 0 0 387.892 3.903 50 30 GHEARN C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 ZINC000003150484 570701773 /nfs/dbraw/zinc/70/17/73/570701773.db2.gz CZNUBXQLUQGYMI-UHFFFAOYSA-N 0 0 396.358 3.608 50 30 GHEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000036479399 570721217 /nfs/dbraw/zinc/72/12/17/570721217.db2.gz GPBCETUJPBBRPG-YOEHRIQHSA-N 0 0 397.500 3.945 50 30 GHEARN NC(=NOCc1cccc(C(F)(F)F)c1)c1cccnc1N1CCCCC1 ZINC000058368841 570729339 /nfs/dbraw/zinc/72/93/39/570729339.db2.gz XXPVUUVACNPRLM-UHFFFAOYSA-N 0 0 378.398 3.928 50 30 GHEARN O=C(C/C=N\OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 ZINC000012957756 570732618 /nfs/dbraw/zinc/73/26/18/570732618.db2.gz KWEBIGGBKUVPKA-ZDLGFXPLSA-N 0 0 392.209 3.889 50 30 GHEARN Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C1CCN(c2oc(C)nc2C#N)CC1 ZINC000189132156 570739338 /nfs/dbraw/zinc/73/93/38/570739338.db2.gz XIJXIZIHDDSDQL-KRWDZBQOSA-N 0 0 396.491 3.802 50 30 GHEARN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1 ZINC000013107497 570746557 /nfs/dbraw/zinc/74/65/57/570746557.db2.gz NMQGNOXFVNBMQE-ODXCJYRJSA-N 0 0 385.460 3.710 50 30 GHEARN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000036627656 570765536 /nfs/dbraw/zinc/76/55/36/570765536.db2.gz RDGMRAMHUMJOND-AWEZNQCLSA-N 0 0 388.493 3.598 50 30 GHEARN C=CCNC(=O)CSc1nnc2c3ccccc3nc(-c3ccc(C)cc3)n12 ZINC000012462064 570804145 /nfs/dbraw/zinc/80/41/45/570804145.db2.gz BXZNYEXBBGYKPN-UHFFFAOYSA-N 0 0 389.484 3.647 50 30 GHEARN CCOC(=O)c1sc(N)c(C#N)c1COc1ccc(F)c2c1C(=O)C[C@@H]2C ZINC000032789277 570814544 /nfs/dbraw/zinc/81/45/44/570814544.db2.gz SJEAUTPRRCDLPC-VIFPVBQESA-N 0 0 388.420 3.787 50 30 GHEARN COc1cc(C(=O)OCc2ccccc2C#N)cc(OC)c1Br ZINC000007269600 570822989 /nfs/dbraw/zinc/82/29/89/570822989.db2.gz SJWDRIQIEBAEDA-UHFFFAOYSA-N 0 0 376.206 3.695 50 30 GHEARN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(OCC)c1O ZINC000101655161 570828745 /nfs/dbraw/zinc/82/87/45/570828745.db2.gz PCCISALKRCPCJZ-WQRHYEAKSA-N 0 0 396.418 3.751 50 30 GHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccccc1F ZINC000102578162 570852596 /nfs/dbraw/zinc/85/25/96/570852596.db2.gz PRVGKOBCYXEIJO-SFHVURJKSA-N 0 0 375.403 3.869 50 30 GHEARN COc1ccccc1[C@H]1C2C(=O)CC(C)(C)CC2=Nc2nc(C(F)(F)F)nn21 ZINC000102798579 570864243 /nfs/dbraw/zinc/86/42/43/570864243.db2.gz QAPKHIOHKPOLLY-HNNXBMFYSA-N 0 0 392.381 3.964 50 30 GHEARN N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1F ZINC000170623251 570881224 /nfs/dbraw/zinc/88/12/24/570881224.db2.gz QWKVNDZWOTUTCQ-AWEZNQCLSA-N 0 0 390.296 3.889 50 30 GHEARN COc1cc(CN=Nc2nc(C)c(C(C)=O)s2)cc(Br)c1O ZINC000031854445 570899888 /nfs/dbraw/zinc/89/98/88/570899888.db2.gz ZWOMTKHYLFKNFI-SOFYXZRVSA-N 0 0 384.255 3.577 50 30 GHEARN N#Cc1c(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c1CCCCC2 ZINC000004079300 570931273 /nfs/dbraw/zinc/93/12/73/570931273.db2.gz JZGLPYMRNVHTMO-UHFFFAOYSA-N 0 0 393.468 3.794 50 30 GHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N3CCC[C@H]3C)nc2c1=O ZINC000072453563 570971665 /nfs/dbraw/zinc/97/16/65/570971665.db2.gz QCAHEHLFISKBQD-CQSZACIVSA-N 0 0 396.878 3.627 50 30 GHEARN COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1 ZINC000252606101 571007194 /nfs/dbraw/zinc/00/71/94/571007194.db2.gz GPMYXJWWOPSOAQ-SFHVURJKSA-N 0 0 397.500 3.683 50 30 GHEARN COc1ccc(C=NN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)cc1 ZINC000252611499 571015261 /nfs/dbraw/zinc/01/52/61/571015261.db2.gz IJYFZVKHEOGKFS-LOLFMQHDSA-N 0 0 384.482 3.939 50 30 GHEARN CCOC(=O)CO/N=C/c1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1 ZINC000091695300 571026435 /nfs/dbraw/zinc/02/64/35/571026435.db2.gz HHTZPYFEQYAMSV-FOKLQQMPSA-N 0 0 395.381 3.747 50 30 GHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(OC)c1 ZINC000004736346 571042727 /nfs/dbraw/zinc/04/27/27/571042727.db2.gz BDSDXMCZQWWOFF-UHFFFAOYSA-N 0 0 386.521 3.681 50 30 GHEARN N#Cc1ccc(NC(=O)CN2CCC(c3ncc4n3CCCC4)CC2)cc1Cl ZINC000333027706 841002123 /nfs/dbraw/zinc/00/21/23/841002123.db2.gz LFKSAJRAWDCOEC-UHFFFAOYSA-N 0 0 397.910 3.563 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1n[nH]c2ccccc21 ZINC000104582810 841915445 /nfs/dbraw/zinc/91/54/45/841915445.db2.gz AABHOLJWUUZYCF-XDHOZWIPSA-N 0 0 375.428 3.600 50 30 GHEARN CC(C)n1cc(C(=O)/C=C/c2c(Br)n[nH]c2Br)cn1 ZINC000821040156 862208878 /nfs/dbraw/zinc/20/88/78/862208878.db2.gz WFCLDQIBJMPAGN-ONEGZZNKSA-N 0 0 388.063 3.608 50 30 GHEARN O=c1c2c3c(sc2ncn1N=Cc1ccccc1OC(F)F)CCCC3 ZINC000254526018 852696912 /nfs/dbraw/zinc/69/69/12/852696912.db2.gz ZMRKJKMONRXBQJ-UHFFFAOYSA-N 0 0 375.400 3.820 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1C ZINC000003407071 862389698 /nfs/dbraw/zinc/38/96/98/862389698.db2.gz BYHUSQHSGADNBD-UHFFFAOYSA-N 0 0 399.501 3.536 50 30 GHEARN CCOCCCn1c(SCc2ccc(C#N)cc2)nc2ccccc2c1=O ZINC000003556118 862489773 /nfs/dbraw/zinc/48/97/73/862489773.db2.gz WHHRTUMHTRKGAA-UHFFFAOYSA-N 0 0 379.485 3.987 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1 ZINC000003608186 862516726 /nfs/dbraw/zinc/51/67/26/862516726.db2.gz FJVFJLHACVJZHE-UHFFFAOYSA-N 0 0 399.497 3.777 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)OC)nc2scc(-c3ccccc3)c2c1=O ZINC000008401719 856195737 /nfs/dbraw/zinc/19/57/37/856195737.db2.gz RFBAHCQYSVVSNU-LBPRGKRZSA-N 0 0 386.498 3.965 50 30 GHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1cccc([N+](=O)[O-])c1 ZINC000008511537 856245158 /nfs/dbraw/zinc/24/51/58/856245158.db2.gz NVHKWFKKRBRQGY-VXLYETTFSA-N 0 0 399.432 3.627 50 30 GHEARN Cc1nc2c3ccccc3nc(S[C@H](C)C(=O)Nc3sccc3C#N)n2n1 ZINC000008704156 856322766 /nfs/dbraw/zinc/32/27/66/856322766.db2.gz OBWVDXHKBDGPSY-SNVBAGLBSA-N 0 0 394.485 3.638 50 30 GHEARN Cn1c2ccccc2c(Cl)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000040145033 856680135 /nfs/dbraw/zinc/68/01/35/856680135.db2.gz ACFAZABJNPVMRJ-UHFFFAOYSA-N 0 0 392.890 3.661 50 30 GHEARN CC1(C)Cc2nc(SCC(=O)N3CCc4ccccc43)c(C#N)cc2C(=O)C1 ZINC000004278979 862928772 /nfs/dbraw/zinc/92/87/72/862928772.db2.gz SRINHXLIGWXVGC-UHFFFAOYSA-N 0 0 391.496 3.790 50 30 GHEARN C=CCCO[C@H](C)C(=O)N1CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000066319812 862960462 /nfs/dbraw/zinc/96/04/62/862960462.db2.gz MEMRTZIWYVZAMA-QZTJIDSGSA-N 0 0 382.545 3.852 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1 ZINC000007982026 862962059 /nfs/dbraw/zinc/96/20/59/862962059.db2.gz VFGVYWJHDNOKNN-UHFFFAOYSA-N 0 0 396.205 3.631 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000078547288 859515277 /nfs/dbraw/zinc/51/52/77/859515277.db2.gz GTPJDQKJBSYCRH-HXUWFJFHSA-N 0 0 379.456 4.000 50 30 GHEARN O=C1c2ccc(O)cc2O/C1=C/c1c(Br)cncc1Br ZINC000606444395 859837470 /nfs/dbraw/zinc/83/74/70/859837470.db2.gz OCGNPMRFFQUFSB-YIXHJXPBSA-N 0 0 397.022 3.928 50 30 GHEARN Cc1cn(CC(=O)c2cn(CCC#N)c3ccccc23)cc(Br)c1=O ZINC000328591142 860176683 /nfs/dbraw/zinc/17/66/83/860176683.db2.gz URSYAYITVRRFCE-UHFFFAOYSA-N 0 0 398.260 3.671 50 30 GHEARN O=C(NC1=N[C@@H](c2ccc(Cl)cc2)CC(=O)N1)c1ccc(OC(F)F)cc1 ZINC000020530779 860598054 /nfs/dbraw/zinc/59/80/54/860598054.db2.gz RIOOWMBOOXEWSM-CQSZACIVSA-N 0 0 393.777 3.863 50 30 GHEARN COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCCn3cccn3)cc1)C2 ZINC000095477312 860599564 /nfs/dbraw/zinc/59/95/64/860599564.db2.gz ROOHXABMCYSYTC-PDGQHHTCSA-N 0 0 390.439 3.802 50 30 GHEARN C=CCn1c(SC)nc2sc3c(c2c1=O)CCN(Cc1ccccc1)C3 ZINC000020813844 860648418 /nfs/dbraw/zinc/64/84/18/860648418.db2.gz HRWDEHYVFFXDDT-UHFFFAOYSA-N 0 0 383.542 3.924 50 30 GHEARN CC[C@H](C)N1CC(=O)C(c2nc(-c3ccc(N4CCCC4)cc3)cs2)=C1N ZINC000034770096 865818462 /nfs/dbraw/zinc/81/84/62/865818462.db2.gz YREKFJZRWAKEKC-AWEZNQCLSA-N 0 0 382.533 3.721 50 30 GHEARN Cn1nc(-c2ccsc2)cc1NC(=O)N1CCc2c(CC#N)cccc2C1 ZINC000599783677 872036040 /nfs/dbraw/zinc/03/60/40/872036040.db2.gz LWOLHMZCSKOMRW-UHFFFAOYSA-N 0 0 377.473 3.805 50 30 GHEARN Cc1cccc2[nH]c([C@H]3CCCN3C(=O)c3cccc(C#CC(C)(C)O)c3)nc21 ZINC000952970360 904648813 /nfs/dbraw/zinc/64/88/13/904648813.db2.gz ICJUUBJJNIWNMF-HXUWFJFHSA-N 0 0 387.483 3.971 50 30 GHEARN S=C(NC[C@@H]1CCCO1)NN=Cc1sc(Nc2ccccc2)nc1Cl ZINC000254706378 916893421 /nfs/dbraw/zinc/89/34/21/916893421.db2.gz RPLZEOBEJIAAPZ-LBPRGKRZSA-N 0 0 395.941 3.517 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2c(F)cccc2F)cc1 ZINC000006628308 917302458 /nfs/dbraw/zinc/30/24/58/917302458.db2.gz IBNBJPHTCZKWHD-OUKQBFOZSA-N 0 0 379.428 3.891 50 30 GHEARN N=C(NOC(=O)[C@@H]1C[C@@H]1c1ccccc1F)c1cccc(Br)c1 ZINC000008986408 922495201 /nfs/dbraw/zinc/49/52/01/922495201.db2.gz KTHBXOVWKFZTNS-ZIAGYGMSSA-N 0 0 377.213 3.555 50 30 GHEARN C=C(C)CN(CC)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 ZINC000055153609 924037002 /nfs/dbraw/zinc/03/70/02/924037002.db2.gz RKXVUBMYWUGESQ-UHFFFAOYSA-N 0 0 389.565 3.759 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccc([N+](=O)[O-])o1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196499 210216966 /nfs/dbraw/zinc/21/69/66/210216966.db2.gz UCTMUULEFNWDJP-AYVTZFPOSA-N 0 0 398.400 3.636 50 30 GHEARN NC(CSc1ccc(Cl)cc1)=NS(=O)(=O)c1ccc(Cl)cc1 ZINC000013110628 210051515 /nfs/dbraw/zinc/05/15/15/210051515.db2.gz ARHUQTPRUKXVDG-UHFFFAOYSA-N 0 0 375.302 3.832 50 30 GHEARN N#Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012854804 210019204 /nfs/dbraw/zinc/01/92/04/210019204.db2.gz AXSGUABNQUUERT-ZTLYHTANSA-N 0 0 377.488 3.704 50 30 GHEARN N#Cc1c(-c2ccc3c(c2)OCO3)nnn1-c1ncc(C(F)(F)F)cc1Cl ZINC000002571255 209369392 /nfs/dbraw/zinc/36/93/92/209369392.db2.gz KDSHQSRVCYBAOH-UHFFFAOYSA-N 0 0 393.712 3.602 50 30 GHEARN Cc1cccc2[nH]c3c(ncn(/N=C/c4cc(Br)ccc4O)c3=O)c21 ZINC000002449332 209365309 /nfs/dbraw/zinc/36/53/09/209365309.db2.gz MACXRXOWJAURKA-ODCIPOBUSA-N 0 0 397.232 3.537 50 30 GHEARN COC(=O)c1sc(NC(=O)c2ccccc2Br)c(C#N)c1C ZINC000002740617 209380574 /nfs/dbraw/zinc/38/05/74/209380574.db2.gz UMEWZAYQWFIMOP-UHFFFAOYSA-N 0 0 379.235 3.730 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002352092 209358659 /nfs/dbraw/zinc/35/86/59/209358659.db2.gz HEQLQHNMWPJCQT-JIIKEMMSSA-N 0 0 397.500 3.948 50 30 GHEARN CCN(CC)c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(O)c1 ZINC000002309546 209355866 /nfs/dbraw/zinc/35/58/66/209355866.db2.gz JWLSDPDMQLUIBP-FSJBWODESA-N 0 0 396.516 3.771 50 30 GHEARN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001433811 209328170 /nfs/dbraw/zinc/32/81/70/209328170.db2.gz WHRVFWDCBCUYOH-FGEXJBCWSA-N 0 0 393.442 3.745 50 30 GHEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(Br)o1)CCCC3 ZINC000001197341 209313892 /nfs/dbraw/zinc/31/38/92/209313892.db2.gz ZVFUTTWUTZPNCL-CNHKJKLMSA-N 0 0 378.251 3.575 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000000705482 209260541 /nfs/dbraw/zinc/26/05/41/209260541.db2.gz UQZBUENJCMSDKG-QGZVFWFLSA-N 0 0 386.245 3.934 50 30 GHEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1 ZINC000000688183 209259608 /nfs/dbraw/zinc/25/96/08/209259608.db2.gz PRNNTINGHVBPPU-IFXJQAMLSA-N 0 0 391.496 3.811 50 30 GHEARN N#Cc1ccccc1COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 ZINC000096402949 209240223 /nfs/dbraw/zinc/24/02/23/209240223.db2.gz DBOGJYUXUXGTJZ-DEDYPNTBSA-N 0 0 397.394 3.546 50 30 GHEARN COC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@@H]1C)C2=O ZINC000002130032 209228873 /nfs/dbraw/zinc/22/88/73/209228873.db2.gz VBNURSGTDBAIQT-CFFVULROSA-N 0 0 378.380 3.562 50 30 biogenic GHEARN C=CCn1c(SCCC)nc2ccc(I)cc2c1=O ZINC000002219083 209168088 /nfs/dbraw/zinc/16/80/88/209168088.db2.gz UCOUOFJFVSUEAB-UHFFFAOYSA-N 0 0 386.258 3.689 50 30 GHEARN C=CCn1c(SCC(=O)OC(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000000731789 209166832 /nfs/dbraw/zinc/16/68/32/209166832.db2.gz DQIKHGHXLGRYQJ-UHFFFAOYSA-N 0 0 378.519 3.567 50 30 GHEARN C=CCn1c(C)nnc1SCc1cc2c(cc1Br)OCCO2 ZINC000012944592 209164690 /nfs/dbraw/zinc/16/46/90/209164690.db2.gz OXEYSKLISFUMLG-UHFFFAOYSA-N 0 0 382.283 3.599 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1n[nH]c(-c2ccc(Br)cc2)n1 ZINC000012779538 209163998 /nfs/dbraw/zinc/16/39/98/209163998.db2.gz FZUFNFOBXLBPFK-UHFFFAOYSA-N 0 0 393.310 3.527 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000012062911 209161547 /nfs/dbraw/zinc/16/15/47/209161547.db2.gz YMCXQLGEMJSTEO-FQEVSTJZSA-N 0 0 391.423 3.850 50 30 GHEARN N#Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000028323651 211892042 /nfs/dbraw/zinc/89/20/42/211892042.db2.gz ZZBPXIZULGNLMJ-UHFFFAOYSA-N 0 0 381.391 3.607 50 30 GHEARN C=CCOc1ccc(CN(C)[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1 ZINC000007266525 209145560 /nfs/dbraw/zinc/14/55/60/209145560.db2.gz NWMJXKMQBRQNBX-MRXNPFEDSA-N 0 0 384.476 3.686 50 30 GHEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O ZINC000004910206 209140486 /nfs/dbraw/zinc/14/04/86/209140486.db2.gz NAAFEYNGWCGHMP-QGZVFWFLSA-N 0 0 391.471 3.626 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccccc1F ZINC000004814608 209139709 /nfs/dbraw/zinc/13/97/09/209139709.db2.gz DSEYWMMJTBTPLD-NSHDSACASA-N 0 0 389.481 3.846 50 30 GHEARN C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000004704079 209139564 /nfs/dbraw/zinc/13/95/64/209139564.db2.gz PCUCDWXLBACHHG-FQEVSTJZSA-N 0 0 391.471 3.909 50 30 GHEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000004033383 209138860 /nfs/dbraw/zinc/13/88/60/209138860.db2.gz IBGKOUXZSLNHDA-CQSZACIVSA-N 0 0 394.272 3.953 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000101062518 211394872 /nfs/dbraw/zinc/39/48/72/211394872.db2.gz UVQPCBQTNGGDBC-DPEHCCBOSA-N 0 0 390.208 3.640 50 30 GHEARN N#Cc1nc(-c2cccc(F)c2)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000096346383 211336577 /nfs/dbraw/zinc/33/65/77/211336577.db2.gz WICJZIJNAFPPOU-KRWDZBQOSA-N 0 0 398.463 3.899 50 30 GHEARN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(Cc2cccc(C#N)c2)C1 ZINC000095995996 211292034 /nfs/dbraw/zinc/29/20/34/211292034.db2.gz CLOQRPKGRAOAKO-HZPDHXFCSA-N 0 0 383.414 3.978 50 30 GHEARN C=C1c2ccccc2C(=O)N1CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000095348418 211220542 /nfs/dbraw/zinc/22/05/42/211220542.db2.gz SDKUVSPNJIKZPU-UHFFFAOYSA-N 0 0 377.469 3.954 50 30 GHEARN CC(C)N(c1cccc(C#N)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000068918909 211034128 /nfs/dbraw/zinc/03/41/28/211034128.db2.gz TVTDQFBSYPMPKJ-UHFFFAOYSA-N 0 0 379.825 3.724 50 30 GHEARN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000036627654 210730388 /nfs/dbraw/zinc/73/03/88/210730388.db2.gz RDGMRAMHUMJOND-CQSZACIVSA-N 0 0 388.493 3.598 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc1 ZINC000008992364 221067662 /nfs/dbraw/zinc/06/76/62/221067662.db2.gz JDPYCPPOJMKLGF-QREGZJMFSA-N 0 0 393.439 3.642 50 30 GHEARN C#CCn1c2ccccc2s/c1=N\C(=O)c1ccc(Br)s1 ZINC000100875183 518345164 /nfs/dbraw/zinc/34/51/64/518345164.db2.gz LQWUGZCSBIUIJL-ICFOKQHNSA-N 0 0 377.288 3.901 50 30 GHEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC[C@](C)(C#N)C3)csc2C1 ZINC000426477551 534359738 /nfs/dbraw/zinc/35/97/38/534359738.db2.gz KLMZDKQLXJOECV-OAQYLSRUSA-N 0 0 398.532 3.677 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccncc1 ZINC000016788612 518640761 /nfs/dbraw/zinc/64/07/61/518640761.db2.gz YZPAZRAGCISLEZ-UHFFFAOYSA-N 0 0 383.452 3.786 50 30 GHEARN C=CCCC(=O)NCc1nnc(SCC(=C)Cl)n1-c1ccc(OC)cc1 ZINC000011782465 518695895 /nfs/dbraw/zinc/69/58/95/518695895.db2.gz LMNQRXYQGVMVBT-UHFFFAOYSA-N 0 0 392.912 3.703 50 30 GHEARN C=CCN(Cc1nccn1Cc1cccc(OC)c1)C(=O)c1cccc(F)c1 ZINC000006723891 518801457 /nfs/dbraw/zinc/80/14/57/518801457.db2.gz XAMWZYQMMHTMMT-UHFFFAOYSA-N 0 0 379.435 3.908 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000017014654 518835229 /nfs/dbraw/zinc/83/52/29/518835229.db2.gz XRZPPEFAOCFLAC-SFHVURJKSA-N 0 0 378.384 3.668 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cccc(O)c1 ZINC000018043305 518845934 /nfs/dbraw/zinc/84/59/34/518845934.db2.gz DECJQFKAVCPBIM-NKWDDMGQSA-N 0 0 395.484 3.847 50 30 GHEARN C=CCNC(=O)c1cc(C(=O)[C@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1 ZINC000003105484 518931868 /nfs/dbraw/zinc/93/18/68/518931868.db2.gz VPJCNCRZSGJXSO-SECBINFHSA-N 0 0 385.773 3.984 50 30 GHEARN C=CCNC(=O)c1sc2ncnc(NCCc3ccccc3OC)c2c1C ZINC000014998896 518947194 /nfs/dbraw/zinc/94/71/94/518947194.db2.gz MJTKSTAFPRLPMC-UHFFFAOYSA-N 0 0 382.489 3.579 50 30 GHEARN C=CCOc1ccccc1CN(CC)C(=O)c1cc(-c2cnn(C)c2C)on1 ZINC000055344611 519067962 /nfs/dbraw/zinc/06/79/62/519067962.db2.gz RODDLLDJLKFABT-UHFFFAOYSA-N 0 0 380.448 3.611 50 30 GHEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)nn1 ZINC000032104159 519071992 /nfs/dbraw/zinc/07/19/92/519071992.db2.gz ZZNDMSIJSLOAHD-HNNXBMFYSA-N 0 0 391.431 3.668 50 30 GHEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(OC)nn1 ZINC000032104157 519074697 /nfs/dbraw/zinc/07/46/97/519074697.db2.gz ZZNDMSIJSLOAHD-OAHLLOKOSA-N 0 0 391.431 3.668 50 30 GHEARN C=CCc1cc(C(=O)N2CCc3cc(C)c([N+](=O)[O-])cc32)cc(OC)c1OC ZINC000095459646 519127874 /nfs/dbraw/zinc/12/78/74/519127874.db2.gz MSAHFMMKBZLEHD-UHFFFAOYSA-N 0 0 382.416 3.852 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1C1CC1 ZINC000020969942 519217982 /nfs/dbraw/zinc/21/79/82/519217982.db2.gz KYYFJMJAUORVAR-UHFFFAOYSA-N 0 0 393.856 3.634 50 30 GHEARN C=CCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2ccccc2c1=O ZINC000002626918 519228301 /nfs/dbraw/zinc/22/83/01/519228301.db2.gz SHQZVPHMKYBPHU-UHFFFAOYSA-N 0 0 395.484 3.705 50 30 GHEARN CC(C)C(=O)O/N=c1\oc2ccccc2cc1C(=O)Nc1ccc(F)c(F)c1 ZINC000009319747 519531563 /nfs/dbraw/zinc/53/15/63/519531563.db2.gz MIKSEUCIIRMMCY-CLCOLTQESA-N 0 0 386.354 3.978 50 30 GHEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000021721937 519877418 /nfs/dbraw/zinc/87/74/18/519877418.db2.gz HCGQPVASDPWWBD-JOCHJYFZSA-N 0 0 379.460 3.786 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 ZINC000002775208 519971126 /nfs/dbraw/zinc/97/11/26/519971126.db2.gz LYQHEWQPCITPMR-FQEVSTJZSA-N 0 0 387.476 3.772 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC ZINC000100434609 520206077 /nfs/dbraw/zinc/20/60/77/520206077.db2.gz IITJUZWHNJCPRI-LJQANCHMSA-N 0 0 385.460 3.625 50 30 GHEARN CC[NH+](CC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C(=O)OC)cc1)O2 ZINC000020624547 520741561 /nfs/dbraw/zinc/74/15/61/520741561.db2.gz ZWGWLEKZFBFZLT-UNOMPAQXSA-N 0 0 381.428 3.637 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C\c2c(F)cccc2F)cc1 ZINC000033466935 520790064 /nfs/dbraw/zinc/79/00/64/520790064.db2.gz IBNBJPHTCZKWHD-SEYXRHQNSA-N 0 0 379.428 3.891 50 30 GHEARN CCOc1ccc(CC(=O)C2=C(N)C[C@H](c3ccccc3)CC2=O)cc1OCC ZINC000100155604 520931845 /nfs/dbraw/zinc/93/18/45/520931845.db2.gz VYEWWMSWVYUKSU-SFHVURJKSA-N 0 0 393.483 3.955 50 30 GHEARN CCCCSc1nnc(C(F)F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000013961092 520978678 /nfs/dbraw/zinc/97/86/78/520978678.db2.gz XZNVLYVDDPRNCT-CNHKJKLMSA-N 0 0 399.379 3.627 50 30 GHEARN CCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013496791 521274711 /nfs/dbraw/zinc/27/47/11/521274711.db2.gz VSULVQPQJGRKBA-UHFFFAOYSA-N 0 0 391.562 3.617 50 30 GHEARN CCOC(=O)c1c(C)oc2c1C(=CNc1ncccn1)C(=O)c1ccccc1-2 ZINC000100752549 521401162 /nfs/dbraw/zinc/40/11/62/521401162.db2.gz OODZQONVJBPFDJ-PTNGSMBKSA-N 0 0 375.384 3.871 50 30 GHEARN COC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)c1 ZINC000004047999 522187910 /nfs/dbraw/zinc/18/79/10/522187910.db2.gz SUTZWRXXJREWEB-SSDVNMTOSA-N 0 0 393.403 3.630 50 30 GHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cc(C)ccc2O)C1=O ZINC000036257147 522895513 /nfs/dbraw/zinc/89/55/13/522895513.db2.gz GBHRWZCBSXVTRB-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccccc4F)CC3=O)n2)cc1 ZINC000013570306 523163357 /nfs/dbraw/zinc/16/33/57/523163357.db2.gz ISOGATNHJVAVOA-UHFFFAOYSA-N 0 0 381.432 3.674 50 30 GHEARN COc1ccc(C(=O)COc2ccc3c(c2)OC(=Cc2cccn2C)C3=O)cc1 ZINC000218086213 523588532 /nfs/dbraw/zinc/58/85/32/523588532.db2.gz FYSCOQHIMSNEIY-WSDLNYQXSA-N 0 0 389.407 3.912 50 30 biogenic GHEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000102675439 523737829 /nfs/dbraw/zinc/73/78/29/523737829.db2.gz UTECRXDXICGDJW-AWEZNQCLSA-N 0 0 375.359 3.558 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COc1ccc(-c2nnco2)cc1 ZINC000102956623 524034396 /nfs/dbraw/zinc/03/43/96/524034396.db2.gz NYLAJWBQEYWCIN-NDENLUEZSA-N 0 0 375.428 3.996 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102804286 524743450 /nfs/dbraw/zinc/74/34/50/524743450.db2.gz XWRLFZXZWCGFOB-LFVOPCPISA-N 0 0 390.395 3.618 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)no1 ZINC000102721792 525047634 /nfs/dbraw/zinc/04/76/34/525047634.db2.gz BHFWAWWRABXHRV-HVESIFNPSA-N 0 0 380.425 3.979 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)c1 ZINC000102803511 525757924 /nfs/dbraw/zinc/75/79/24/525757924.db2.gz KCUFOBWRPXXPER-LFVOPCPISA-N 0 0 390.395 3.618 50 30 GHEARN C[C@@H](Oc1ccc(Br)cc1)C(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000005059949 525918320 /nfs/dbraw/zinc/91/83/20/525918320.db2.gz PQIPTIUZYLTGQH-SNVBAGLBSA-N 0 0 397.656 3.734 50 30 GHEARN C[C@H](C#N)OC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 ZINC000005882727 525923397 /nfs/dbraw/zinc/92/33/97/525923397.db2.gz YTPZUHXQBSPEDA-CYBMUJFWSA-N 0 0 382.420 3.621 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1 ZINC000005446193 526024347 /nfs/dbraw/zinc/02/43/47/526024347.db2.gz CPXPZUBMBCXFDN-AZUAARDMSA-N 0 0 395.430 3.891 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000018206630 526268287 /nfs/dbraw/zinc/26/82/87/526268287.db2.gz JBEZLEYZBGDNBQ-KXBFYZLASA-N 0 0 381.403 3.583 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000018117749 526269453 /nfs/dbraw/zinc/26/94/53/526269453.db2.gz IGODXXOUXQMNSQ-HXUWFJFHSA-N 0 0 388.398 3.999 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)s1 ZINC000102803432 526354041 /nfs/dbraw/zinc/35/40/41/526354041.db2.gz CBKVCNXZQCIFQE-HVESIFNPSA-N 0 0 391.452 3.781 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc(Cl)cc1 ZINC000002219610 526415448 /nfs/dbraw/zinc/41/54/48/526415448.db2.gz ZZYWWPXAXGGLRF-UHFFFAOYSA-N 0 0 385.832 3.738 50 30 GHEARN N#CCCN(Cc1ccco1)C(=O)Nc1ccc(C(=O)NC2CCCC2)cc1 ZINC000079105279 526457689 /nfs/dbraw/zinc/45/76/89/526457689.db2.gz HBKUVIQFFLAMHI-UHFFFAOYSA-N 0 0 380.448 3.900 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000009361245 526501768 /nfs/dbraw/zinc/50/17/68/526501768.db2.gz DVDPJVLXKDRKAQ-KAOXLYBCSA-N 0 0 391.430 3.879 50 30 GHEARN O=C(CCc1ccccc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000002621531 526610262 /nfs/dbraw/zinc/61/02/62/526610262.db2.gz CDBQIOUCKCUTMD-UHFFFAOYSA-N 0 0 399.516 3.509 50 30 GHEARN N#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2F)CC1 ZINC000230275542 526740146 /nfs/dbraw/zinc/74/01/46/526740146.db2.gz AWTCTZWAYJHANM-PKOBYXMFSA-N 0 0 396.441 3.614 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1ccccc1F ZINC000032973671 527623921 /nfs/dbraw/zinc/62/39/21/527623921.db2.gz VROHNSRQCJBOFN-UHFFFAOYSA-N 0 0 393.466 3.617 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000023114550 528618936 /nfs/dbraw/zinc/61/89/36/528618936.db2.gz DBXJFAXTNCFPDC-SFHVURJKSA-N 0 0 390.395 3.726 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)c1 ZINC000046129530 570211109 /nfs/dbraw/zinc/21/11/09/570211109.db2.gz KFSPWYDJJQSOBA-FQEVSTJZSA-N 0 0 381.476 3.689 50 30 GHEARN COc1ccc(Cl)cc1NC(=NC(=O)c1ccccc1)NC[C@@H]1CCCO1 ZINC000046129829 570211155 /nfs/dbraw/zinc/21/11/55/570211155.db2.gz YRPXJLSNXBPKGK-INIZCTEOSA-N 0 0 387.867 3.726 50 30 GHEARN CCc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133300 570212010 /nfs/dbraw/zinc/21/20/10/570212010.db2.gz YKJNNSITWQFLHG-NRFANRHFSA-N 0 0 394.519 3.692 50 30 GHEARN C=CCSc1nnc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)s1 ZINC000008745089 570224189 /nfs/dbraw/zinc/22/41/89/570224189.db2.gz RASMXYBMZIGFEG-HNNXBMFYSA-N 0 0 386.502 3.719 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)cc(F)c2)nnc1-c1cccnc1 ZINC000011188144 570233127 /nfs/dbraw/zinc/23/31/27/570233127.db2.gz SEGURBMNCLCZAW-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN CC#CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000015064377 570246531 /nfs/dbraw/zinc/24/65/31/570246531.db2.gz DTINPXIBVOVMEF-IBGZPJMESA-N 0 0 380.419 3.961 50 30 GHEARN COc1ccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)cc1 ZINC000001168598 570252973 /nfs/dbraw/zinc/25/29/73/570252973.db2.gz KRYMHFJIXIVISB-ZMOGYAJESA-N 0 0 375.432 3.511 50 30 GHEARN COc1c2c(cc3c1C(C(=O)c1c[nH]c4ccccc41)=CN(C)CC3)OCO2 ZINC000049543162 570268433 /nfs/dbraw/zinc/26/84/33/570268433.db2.gz HFMIDUKHGJFYGS-UHFFFAOYSA-N 0 0 376.412 3.617 50 30 biogenic GHEARN COc1cccc2cc(C(=O)Nc3ccccc3Cl)/c(=N/OC(C)=O)oc21 ZINC000020849334 570282036 /nfs/dbraw/zinc/28/20/36/570282036.db2.gz XPYFHXLCJHSXCF-QOCHGBHMSA-N 0 0 386.791 3.726 50 30 GHEARN Cc1sc(NC(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(C#N)c1C ZINC000012913627 570291781 /nfs/dbraw/zinc/29/17/81/570291781.db2.gz ZORXBWPTTCPNFF-UHFFFAOYSA-N 0 0 388.392 3.782 50 30 GHEARN C=CCN(C(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1)c1nc2c(s1)CCCC2 ZINC000012929693 570298722 /nfs/dbraw/zinc/29/87/22/570298722.db2.gz XZTGUAGAFWZZTL-OAHLLOKOSA-N 0 0 399.516 3.686 50 30 GHEARN Cc1nn(CC(=O)Nc2cccc(C#Cc3cccs3)c2)c(=O)c2ccccc12 ZINC000025754680 570304720 /nfs/dbraw/zinc/30/47/20/570304720.db2.gz MWJBKJFOWVTVIB-UHFFFAOYSA-N 0 0 399.475 3.805 50 30 GHEARN COC(=O)c1ccc([C@H]2[C@H](C(C)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000035369274 570344717 /nfs/dbraw/zinc/34/47/17/570344717.db2.gz TTYFPQQXVOHDAF-FKBYEOEOSA-N 0 0 397.434 3.589 50 30 GHEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004873798 570351938 /nfs/dbraw/zinc/35/19/38/570351938.db2.gz ULFMPUSOFNBWMQ-UHFFFAOYSA-N 0 0 387.465 3.721 50 30 GHEARN CCOc1ccc(C[C@H]2S/C(=N\N=C\c3ccccc3Cl)NC2=O)cc1 ZINC000004075932 570356726 /nfs/dbraw/zinc/35/67/26/570356726.db2.gz QKOBZCUICWCPNW-KKJJZKEWSA-N 0 0 387.892 3.903 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccccc2C)cc1OC ZINC000004899263 570358656 /nfs/dbraw/zinc/35/86/56/570358656.db2.gz FZBHXGQEAHVSNE-SGZMSURCSA-N 0 0 397.500 3.866 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000004910766 570363254 /nfs/dbraw/zinc/36/32/54/570363254.db2.gz HXHABZZNRCROAT-ZSRCWYTLSA-N 0 0 382.445 3.757 50 30 GHEARN N#CC1(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CCCCC1 ZINC000004935759 570373918 /nfs/dbraw/zinc/37/39/18/570373918.db2.gz YIWNDMMMNOFIKA-UHFFFAOYSA-N 0 0 381.505 3.579 50 30 GHEARN C=CCN(CC=C)C(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1 ZINC000027937504 570378648 /nfs/dbraw/zinc/37/86/48/570378648.db2.gz NRNWUQQQVABQOQ-UHFFFAOYSA-N 0 0 392.219 3.742 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=C2CCC(c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000004979657 570388660 /nfs/dbraw/zinc/38/86/60/570388660.db2.gz HZTOSYHGFSWEMY-UHFFFAOYSA-N 0 0 387.461 3.895 50 30 GHEARN Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1[N+](=O)[O-] ZINC000004833111 570409469 /nfs/dbraw/zinc/40/94/69/570409469.db2.gz KFGODMANOMKHQZ-DLBZAZTESA-N 0 0 376.412 3.908 50 30 GHEARN COc1ccc(CN(CC(F)(F)F)C(=O)COc2ccccc2C#N)cc1 ZINC000010998321 570417957 /nfs/dbraw/zinc/41/79/57/570417957.db2.gz ZYJGYUOKBSSYFX-UHFFFAOYSA-N 0 0 378.350 3.537 50 30 GHEARN O=C1Nc2c(cc(Br)cc2Br)C1=NNc1ccccc1 ZINC000004963102 570420063 /nfs/dbraw/zinc/42/00/63/570420063.db2.gz KBJHXROLUIZWDA-UHFFFAOYSA-N 0 0 395.054 3.980 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000248009679 570434720 /nfs/dbraw/zinc/43/47/20/570434720.db2.gz VGRWYYAIMNFKMI-YPAWHYETSA-N 0 0 395.418 3.609 50 30 GHEARN COc1ccc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc1Br ZINC000028912838 570466386 /nfs/dbraw/zinc/46/63/86/570466386.db2.gz IZHQGRDYTZDBKR-XYOKQWHBSA-N 0 0 393.258 3.511 50 30 GHEARN CCOc1ccc(-c2nnc(SCC(=O)N(CC#N)c3ccccc3)o2)cc1 ZINC000006587141 570484398 /nfs/dbraw/zinc/48/43/98/570484398.db2.gz RBJZTXVGMMSTEO-UHFFFAOYSA-N 0 0 394.456 3.784 50 30 GHEARN Cc1nc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C#N)c(C)c1C ZINC000005172696 570492087 /nfs/dbraw/zinc/49/20/87/570492087.db2.gz WUBGOYMHKILOHQ-LBPRGKRZSA-N 0 0 394.500 3.735 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1 ZINC000006820289 570495769 /nfs/dbraw/zinc/49/57/69/570495769.db2.gz PZTLRDVVLAAMAS-CJNGLKHVSA-N 0 0 383.394 3.978 50 30 GHEARN CO/N=C/C(C(=O)Nc1ccccc1Cl)C(=O)Nc1ccccc1Cl ZINC000005248304 570525014 /nfs/dbraw/zinc/52/50/14/570525014.db2.gz QYKUNSVUWFMPOT-KEBDBYFISA-N 0 0 380.231 3.819 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000005476049 570606881 /nfs/dbraw/zinc/60/68/81/570606881.db2.gz SGRBLLYRTVPNNU-IUODEOHRSA-N 0 0 395.297 3.793 50 30 GHEARN CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc21 ZINC000005490730 570613339 /nfs/dbraw/zinc/61/33/39/570613339.db2.gz YXUWRQHQVCRGJB-ZUOKHONESA-N 0 0 396.520 3.534 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004597826 570629570 /nfs/dbraw/zinc/62/95/70/570629570.db2.gz WZRDRCDFDJHYKE-HNNXBMFYSA-N 0 0 385.449 3.566 50 30 GHEARN COc1ccc2nc(Cl)c(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2c1 ZINC000005556524 570633528 /nfs/dbraw/zinc/63/35/28/570633528.db2.gz YZDZDFFQUSXPDM-RGVLZGJSSA-N 0 0 389.864 3.518 50 30 GHEARN COc1ccc([N+](=O)[O-])cc1-c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)o1 ZINC000012406512 570662234 /nfs/dbraw/zinc/66/22/34/570662234.db2.gz KWSBMYAQGDRXQJ-VXLYETTFSA-N 0 0 383.320 3.613 50 30 GHEARN C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1 ZINC000013645436 570664773 /nfs/dbraw/zinc/66/47/73/570664773.db2.gz JBENCTXCRROMPU-LGMDPLHJSA-N 0 0 396.493 3.798 50 30 GHEARN COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC ZINC000005607277 570668633 /nfs/dbraw/zinc/66/86/33/570668633.db2.gz WOJJYHZSZSSQJL-BQYQJAHWSA-N 0 0 388.416 3.634 50 30 GHEARN N#Cc1ccccc1COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000006884559 570679309 /nfs/dbraw/zinc/67/93/09/570679309.db2.gz AHLAJJWKXJTRJY-UHFFFAOYSA-N 0 0 382.375 3.716 50 30 GHEARN C=CCc1ccccc1OCCSc1nc(-c2ccco2)nc2cc(=O)[nH]n21 ZINC000006915818 570703201 /nfs/dbraw/zinc/70/32/01/570703201.db2.gz UMYUOPTYDBPBDK-UHFFFAOYSA-N 0 0 394.456 3.577 50 30 GHEARN Cc1cc(NCc2ccc(-n3cccn3)nc2)n2c3ccccc3nc2c1C#N ZINC000025251964 570744180 /nfs/dbraw/zinc/74/41/80/570744180.db2.gz JPGICPLBZPIZPJ-UHFFFAOYSA-N 0 0 379.427 3.860 50 30 GHEARN C[C@H](C#N)CSc1ccccc1NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000065453535 570820797 /nfs/dbraw/zinc/82/07/97/570820797.db2.gz QZRNIXVSOTXRHK-CYBMUJFWSA-N 0 0 393.476 3.773 50 30 GHEARN C=C(C)COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878376 570821884 /nfs/dbraw/zinc/82/18/84/570821884.db2.gz QBDFATXJHXCPJA-NQIIRXRSSA-N 0 0 392.455 3.820 50 30 GHEARN NS(=O)(=O)c1ccc(NN=Cc2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000004520428 570830655 /nfs/dbraw/zinc/83/06/55/570830655.db2.gz VDCPZBJGZSMDPI-RGVLZGJSSA-N 0 0 375.837 3.693 50 30 GHEARN Cc1nc(SCc2nc(N)nc(Nc3ccccc3)n2)c(C#N)c(C)c1C ZINC000007372695 570835226 /nfs/dbraw/zinc/83/52/26/570835226.db2.gz TWAFLDGCCMNXRN-UHFFFAOYSA-N 0 0 377.477 3.682 50 30 GHEARN N#C[C@H](C(=O)Nc1ccccn1)C(=O)c1cc2cccc(Br)c2o1 ZINC000103613716 570887199 /nfs/dbraw/zinc/88/71/99/570887199.db2.gz IMIFHQIKKUPDHX-NSHDSACASA-N 0 0 384.189 3.551 50 30 GHEARN N#Cc1ccccc1-c1ccc(CSc2nnnn2C[C@H]2CCCO2)cc1 ZINC000023053514 570894695 /nfs/dbraw/zinc/89/46/95/570894695.db2.gz OIFQQCVVVMZPMX-GOSISDBHSA-N 0 0 377.473 3.683 50 30 GHEARN CCOc1cccc2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc21 ZINC000004583488 570915404 /nfs/dbraw/zinc/91/54/04/570915404.db2.gz NHNQJHGXEIVESA-UHFFFAOYSA-N 0 0 392.484 3.529 50 30 GHEARN CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000004585746 570919241 /nfs/dbraw/zinc/91/92/41/570919241.db2.gz VGQXZJISYPNUAB-GFCCVEGCSA-N 0 0 388.514 3.790 50 30 GHEARN C=CCn1c(SCC(=O)N(C)C2CCC(C)CC2)nc2sccc2c1=O ZINC000012739447 570981512 /nfs/dbraw/zinc/98/15/12/570981512.db2.gz CBVPIWWXBIKHFH-UHFFFAOYSA-N 0 0 391.562 3.773 50 30 GHEARN N#Cc1ccccc1N1CCCN(C(=O)N[C@@H]2C[C@@H]2c2cccc(F)c2F)CC1 ZINC000170644925 570981837 /nfs/dbraw/zinc/98/18/37/570981837.db2.gz AWTCTZWAYJHANM-IEBWSBKVSA-N 0 0 396.441 3.614 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000008742602 570991418 /nfs/dbraw/zinc/99/14/18/570991418.db2.gz IAUGSUDSPPFIBD-HNNXBMFYSA-N 0 0 377.849 3.626 50 30 GHEARN CCCSc1nc2sc3c(c2c(-n2ncc(C#N)c2N)n1)C[C@@H](C)CC3 ZINC000004810851 570997137 /nfs/dbraw/zinc/99/71/37/570997137.db2.gz BPAPOPKXPYEWIU-JTQLQIEISA-N 0 0 384.534 3.958 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 ZINC000007737394 571027887 /nfs/dbraw/zinc/02/78/87/571027887.db2.gz HLOZHYZGCYYYMS-UHFFFAOYSA-N 0 0 394.324 3.948 50 30 GHEARN COc1cc2c(cc1C)/C(=N/OC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2 ZINC000015686163 571045744 /nfs/dbraw/zinc/04/57/44/571045744.db2.gz SNDJTVHJVZTWCA-HAVVHWLPSA-N 0 0 399.443 3.927 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC[C@H]2c2nc(CCOCC3CCCC3)no2)c1 ZINC000581796699 837674648 /nfs/dbraw/zinc/67/46/48/837674648.db2.gz CQWCNZDMULSZKZ-IBGZPJMESA-N 0 0 394.475 3.668 50 30 GHEARN C=CCOc1cc(Cl)c(CN2CCN(C3CCCC3)C(=O)C2)cc1OC ZINC000820491555 862010414 /nfs/dbraw/zinc/01/04/14/862010414.db2.gz MDYWMXBMXGBFEG-UHFFFAOYSA-N 0 0 378.900 3.500 50 30 GHEARN C=CCOc1cc(Cl)c(CN2CCN(Cc3ccco3)CC2)cc1OC ZINC000820491551 862010521 /nfs/dbraw/zinc/01/05/21/862010521.db2.gz IMRASKUNASKXBG-UHFFFAOYSA-N 0 0 376.884 3.824 50 30 GHEARN CC(C)/N=C1/N(C(C)C)C(=O)[C@]1(c1ccccc1)N(C)C(=O)c1ccccc1 ZINC000230212829 862191666 /nfs/dbraw/zinc/19/16/66/862191666.db2.gz GCIGUSRYHFVMHG-COUQNMRISA-N 0 0 377.488 3.712 50 30 GHEARN C=CCn1c(SCCOc2cc(C)ccc2[N+](=O)[O-])nc2ccccc2c1=O ZINC000003197181 862244750 /nfs/dbraw/zinc/24/47/50/862244750.db2.gz PBJLKZKJZLQLAR-UHFFFAOYSA-N 0 0 397.456 3.970 50 30 GHEARN N#Cc1cccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c1 ZINC000003323028 862339741 /nfs/dbraw/zinc/33/97/41/862339741.db2.gz PRNGRADOFCRTTQ-UHFFFAOYSA-N 0 0 385.423 3.506 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1 ZINC000003406399 862390486 /nfs/dbraw/zinc/39/04/86/862390486.db2.gz NXSXCBWHHRSXEK-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN COc1cccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCC3)c1OC ZINC000003429102 862401897 /nfs/dbraw/zinc/40/18/97/862401897.db2.gz YSOJXEPFYWALIL-UHFFFAOYSA-N 0 0 399.516 3.586 50 30 GHEARN N#CCCN(C(=O)CSc1nnc2sc3ccccc3n12)c1ccccc1 ZINC000003495739 862454381 /nfs/dbraw/zinc/45/43/81/862454381.db2.gz MGTJXRLGZHLKOS-UHFFFAOYSA-N 0 0 393.497 3.983 50 30 GHEARN CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O ZINC000001296622 853883835 /nfs/dbraw/zinc/88/38/35/853883835.db2.gz BWOWPGXEGMXLKF-RGVLZGJSSA-N 0 0 386.249 3.699 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COc2ccc(-c3nnco3)cc2)c1 ZINC000031705191 862662164 /nfs/dbraw/zinc/66/21/64/862662164.db2.gz BVZRRFVCTQNOBJ-UHFFFAOYSA-N 0 0 376.416 3.679 50 30 GHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)COc2ccccc2Cl)c1C#N ZINC000008527794 856248770 /nfs/dbraw/zinc/24/87/70/856248770.db2.gz BNQGGOQFSUROJR-HNNXBMFYSA-N 0 0 387.867 3.827 50 30 GHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1 ZINC000040283532 856722683 /nfs/dbraw/zinc/72/26/83/856722683.db2.gz XHHXQOAZAOCSSC-SGTLLEGYSA-N 0 0 378.388 3.651 50 30 GHEARN C=CCn1c(=O)c2c(nc1SCCO)-c1ccccc1CC21CCCCC1 ZINC000009250952 857015736 /nfs/dbraw/zinc/01/57/36/857015736.db2.gz SFHRHYYCXBXVHV-UHFFFAOYSA-N 0 0 382.529 3.939 50 30 biogenic GHEARN Cc1cc(C)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)c(=O)c1C#N ZINC000009319580 857117410 /nfs/dbraw/zinc/11/74/10/857117410.db2.gz YWBNAVGYIBBQAN-UHFFFAOYSA-N 0 0 387.439 3.555 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc4n[nH]nc4c3)n2)c1C ZINC000009654533 857281538 /nfs/dbraw/zinc/28/15/38/857281538.db2.gz GUTBJMJZBFJAEV-UHFFFAOYSA-N 0 0 378.461 3.938 50 30 GHEARN N#Cc1ccc(S(=O)(=O)NCc2cccc(COCc3ccccc3)c2)cc1 ZINC000032442003 862926858 /nfs/dbraw/zinc/92/68/58/862926858.db2.gz DKBYRYKOEJAXHG-UHFFFAOYSA-N 0 0 392.480 3.754 50 30 GHEARN Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Cl)cc1 ZINC000004287262 862935509 /nfs/dbraw/zinc/93/55/09/862935509.db2.gz PEDVTQUWQTWTHQ-UHFFFAOYSA-N 0 0 389.893 3.799 50 30 GHEARN CC(=O)Nc1ccc(Br)cc1NC(=O)c1ncc(C#N)cc1Cl ZINC000225492749 859318809 /nfs/dbraw/zinc/31/88/09/859318809.db2.gz OCURCWHRTNNCGI-UHFFFAOYSA-N 0 0 393.628 3.580 50 30 GHEARN N#Cc1ccc(COCC2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000077191655 859510111 /nfs/dbraw/zinc/51/01/11/859510111.db2.gz RPWARJOGNKOBOR-UHFFFAOYSA-N 0 0 381.451 3.565 50 30 GHEARN N#Cc1ccc(-c2csc(NC(=O)C3(C(F)(F)F)CCOCC3)n2)cc1 ZINC000598800191 865032465 /nfs/dbraw/zinc/03/24/65/865032465.db2.gz NIYUAWWOJSFXPN-UHFFFAOYSA-N 0 0 381.379 3.979 50 30 GHEARN COCCOCc1ccc(CC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000575552675 866192564 /nfs/dbraw/zinc/19/25/64/866192564.db2.gz WGYCQORCPAQCRY-UHFFFAOYSA-N 0 0 392.499 3.816 50 30 GHEARN COCCN1C(=O)/C(=C\c2ccc(OC)cc2OC)SC1=Nc1ccccc1 ZINC000252635509 871162663 /nfs/dbraw/zinc/16/26/63/871162663.db2.gz WXKSIDVMRUQTBO-AMMNAMIQSA-N 0 0 398.484 3.954 50 30 GHEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC(c2nc3ccccc3o2)CC1 ZINC000024985766 900231078 /nfs/dbraw/zinc/23/10/78/900231078.db2.gz HAIJBHJQSRMVHV-CYBMUJFWSA-N 0 0 380.473 3.968 50 30 GHEARN CCOc1ccc(CCCC(=O)N2CCc3c(cnc(C)c3C#N)C2)cc1C ZINC000055225945 900850927 /nfs/dbraw/zinc/85/09/27/900850927.db2.gz YTVTZLKQKZPLTG-UHFFFAOYSA-N 0 0 377.488 3.876 50 30 GHEARN CC(C)(C)c1ncc2c(n1)CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 ZINC000952970055 904647275 /nfs/dbraw/zinc/64/72/75/904647275.db2.gz RMSJVKQSHRXXDT-UHFFFAOYSA-N 0 0 375.472 3.823 50 30 GHEARN O=C1C(=C2CCCCCCN2)C(NC2=NCCCCC2)=NN1c1ccccc1 ZINC000104848402 904732813 /nfs/dbraw/zinc/73/28/13/904732813.db2.gz FIXFUNJASNCVBB-CZIZESTLSA-N 0 0 379.508 3.717 50 30 GHEARN N#CC(=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000105818941 905267111 /nfs/dbraw/zinc/26/71/11/905267111.db2.gz KZIGGHDFOZBVHI-FCFMXISVSA-N 0 0 379.416 3.706 50 30 GHEARN COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 ZINC000253471797 916034407 /nfs/dbraw/zinc/03/44/07/916034407.db2.gz ZWHCNFUCNWRONH-ZWKOTPCHSA-N 0 0 393.233 3.798 50 30 GHEARN CCN(Cc1ccccc1)c1ccc(C=NN2C(=O)N[C@@](C)(CC)C2=O)cc1 ZINC000254399618 916659313 /nfs/dbraw/zinc/65/93/13/916659313.db2.gz BPBPUBZLDSFCJQ-QFIPXVFZSA-N 0 0 378.476 3.768 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1OC ZINC000254451129 916723712 /nfs/dbraw/zinc/72/37/12/916723712.db2.gz RAHFUGWOSHVTLK-SFHVURJKSA-N 0 0 395.484 3.842 50 30 GHEARN CCCOc1ccc(C(C)=NNC(=S)NC[C@@H]2CCCO2)cc1OCCC ZINC000254512154 916783576 /nfs/dbraw/zinc/78/35/76/916783576.db2.gz HTPKGIHMEJJXKF-KRWDZBQOSA-N 0 0 393.553 3.631 50 30 GHEARN COC(=O)c1ccc(COc2ccc(CN=Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000254521821 916794994 /nfs/dbraw/zinc/79/49/94/916794994.db2.gz SFHNYFKXFUXHGM-UHFFFAOYSA-N 0 0 390.443 3.905 50 30 GHEARN Oc1ccc(-c2csc(=NC[C@H]3CCCO3)n2N=C2CCCCC2)c(O)c1 ZINC000254795491 917006829 /nfs/dbraw/zinc/00/68/29/917006829.db2.gz OVRGXKZKXYCNLL-MRXNPFEDSA-N 0 0 387.505 3.876 50 30 GHEARN C(=NNC1=NCCCCC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000254838452 917098515 /nfs/dbraw/zinc/09/85/15/917098515.db2.gz NYVVCGLVMJILRF-OJHKRINGSA-N 0 0 378.520 3.998 50 30 GHEARN O=C1Nc2ccc([N+](=O)[O-])cc2C1=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000007141189 918683341 /nfs/dbraw/zinc/68/33/41/918683341.db2.gz DOOOGTVQJYCUNH-UHFFFAOYSA-N 0 0 395.253 3.940 50 30 GHEARN O=C(ON=C1C=CC(=O)C=C1)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 ZINC000001184344 1021252573 /nfs/dbraw/zinc/25/25/73/1021252573.db2.gz MBDRRPNQMBJZSA-CQSZACIVSA-N 0 0 393.239 3.767 50 30 GHEARN CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccccc1OC ZINC000003309138 230829914 /nfs/dbraw/zinc/82/99/14/230829914.db2.gz LYTILNGMVJGCBG-UHFFFAOYSA-N 0 0 393.472 3.576 50 30 GHEARN Cc1nnc(SCC(=O)N(C)C2(C#N)CCC(C)CC2)n1Cc1ccccc1 ZINC000008850192 230869033 /nfs/dbraw/zinc/86/90/33/230869033.db2.gz XIDCUZXTWFHLKM-UHFFFAOYSA-N 0 0 397.548 3.658 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000018195072 210216405 /nfs/dbraw/zinc/21/64/05/210216405.db2.gz YGPWMCLLAWKSPE-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018196238 210216063 /nfs/dbraw/zinc/21/60/63/210216063.db2.gz KCTYMXTWPYUJTL-APPDUMDISA-N 0 0 397.891 3.991 50 30 GHEARN CCCCCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000018105978 210213742 /nfs/dbraw/zinc/21/37/42/210213742.db2.gz POOKDZDSXYRARJ-UHFFFAOYSA-N 0 0 375.538 3.923 50 30 GHEARN CNC(=O)CC1CCN(C(=O)c2cccc(-c3ccc(C#N)cc3C)c2)CC1 ZINC000426440287 529845955 /nfs/dbraw/zinc/84/59/55/529845955.db2.gz NSHBGKHFZFKIEE-UHFFFAOYSA-N 0 0 375.472 3.522 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1ccc(Cl)cc1Cl ZINC000015746418 210167314 /nfs/dbraw/zinc/16/73/14/210167314.db2.gz KEYYVAMSUHBOLC-UPWAIKHBSA-N 0 0 394.283 3.863 50 30 GHEARN CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000012913042 210028258 /nfs/dbraw/zinc/02/82/58/210028258.db2.gz NPCKNBUZICIQHH-UHFFFAOYSA-N 0 0 393.443 3.930 50 30 GHEARN COc1ccc(CCC2CCN(C(=O)COc3ccccc3C#N)CC2)cc1 ZINC000012819329 210014219 /nfs/dbraw/zinc/01/42/19/210014219.db2.gz SOIGHAXXDHMFSS-UHFFFAOYSA-N 0 0 378.472 3.817 50 30 GHEARN CCCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000006937337 209708622 /nfs/dbraw/zinc/70/86/22/209708622.db2.gz PENHJNMIMXLVNU-NSHDSACASA-N 0 0 389.550 3.785 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C1\S/C(=N/c2ccc(C)cc2)NC1=O ZINC000004704642 209515604 /nfs/dbraw/zinc/51/56/04/209515604.db2.gz MCVVKYBDKUEFCH-ZDLGFXPLSA-N 0 0 384.457 3.912 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000003199708 209415763 /nfs/dbraw/zinc/41/57/63/209415763.db2.gz GFVMCEFQHLSXMK-QGZVFWFLSA-N 0 0 385.445 3.614 50 30 GHEARN Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Br ZINC000002782121 209384967 /nfs/dbraw/zinc/38/49/67/209384967.db2.gz VOFGMAGNUHWGCJ-QMMMGPOBSA-N 0 0 393.310 3.801 50 30 GHEARN COc1ccccc1C(=O)NC(=Nc1nc(C)cc(C)n1)Nc1ccccc1 ZINC000002316318 209355842 /nfs/dbraw/zinc/35/58/42/209355842.db2.gz XHZHPTPSXNGEOO-UHFFFAOYSA-N 0 0 375.432 3.632 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC ZINC000002297896 209354734 /nfs/dbraw/zinc/35/47/34/209354734.db2.gz JORYTAKTHLTIRN-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN COc1cc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2C)ccc1O ZINC000001221226 209316775 /nfs/dbraw/zinc/31/67/75/209316775.db2.gz FNBGGWGGESBFKS-ZVHZXABRSA-N 0 0 385.423 3.968 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)Nc2ccccn2)=C(C)NC2=C1C(=O)CCC2 ZINC000001010056 209288785 /nfs/dbraw/zinc/28/87/85/209288785.db2.gz XWBZBPVGRFVHIE-OAQYLSRUSA-N 0 0 389.455 3.697 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1c(Cl)cccc1Cl ZINC000000972463 209285103 /nfs/dbraw/zinc/28/51/03/209285103.db2.gz QRMSMZBIUYKLOT-OAHLLOKOSA-N 0 0 382.243 3.848 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1 ZINC000000868599 209274983 /nfs/dbraw/zinc/27/49/83/209274983.db2.gz JICIOXUSRQHABY-WXVFVKJXSA-N 0 0 383.473 3.675 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1Br ZINC000004755525 212031549 /nfs/dbraw/zinc/03/15/49/212031549.db2.gz KBPDPAJQKVRLHX-RVDMUPIBSA-N 0 0 376.206 3.542 50 30 GHEARN C#CCOc1c(Br)cc(/C=C2/c3ccccc3NC2=O)cc1OC ZINC000004689974 212031556 /nfs/dbraw/zinc/03/15/56/212031556.db2.gz YMQNSYLBYMNILC-ZROIWOOFSA-N 0 0 384.229 3.962 50 30 GHEARN C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002405049 209171390 /nfs/dbraw/zinc/17/13/90/209171390.db2.gz QGLGCYUOLTUSNZ-IBGZPJMESA-N 0 0 377.396 3.541 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC=C)c(Br)c2)C1=O ZINC000002057453 209169510 /nfs/dbraw/zinc/16/95/10/209169510.db2.gz ADWZVRFNIXHZPU-GXDHUFHOSA-N 0 0 378.247 3.683 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1cccnc1 ZINC000008471238 209162039 /nfs/dbraw/zinc/16/20/39/209162039.db2.gz GHJUTGZZZGEPNL-ZMSDIMECSA-N 0 0 385.537 3.559 50 30 GHEARN C=CCN(C(=O)c1ccc2nc(N3C(=O)CCC3=O)sc2c1)c1ccccc1 ZINC000006303575 209142955 /nfs/dbraw/zinc/14/29/55/209142955.db2.gz HZGITWOESKYNHT-UHFFFAOYSA-N 0 0 391.452 3.783 50 30 GHEARN O=C(Nc1ccccc1)c1ccccc1OCC#CI ZINC000005900968 209142177 /nfs/dbraw/zinc/14/21/77/209142177.db2.gz JMOAZZYTJLZQJC-UHFFFAOYSA-N 0 0 377.181 3.714 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 ZINC000004814771 209139416 /nfs/dbraw/zinc/13/94/16/209139416.db2.gz ZKDHUGUPHRVLLY-AWEZNQCLSA-N 0 0 399.545 3.939 50 30 GHEARN N#Cc1cc2c(nc1S[C@H]1CC(=O)N(c3ccccc3)C1=O)CCCCC2 ZINC000100580966 211388676 /nfs/dbraw/zinc/38/86/76/211388676.db2.gz PUKQXAICJCERSH-SFHVURJKSA-N 0 0 377.469 3.646 50 30 GHEARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C=Cc1ccccc1C#N ZINC000098002092 211375478 /nfs/dbraw/zinc/37/54/78/211375478.db2.gz GPXOYXNCJKUBNR-YFHOEESVSA-N 0 0 392.846 3.510 50 30 GHEARN Cc1nnsc1C(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(C#N)cc1 ZINC000023454194 210446825 /nfs/dbraw/zinc/44/68/25/210446825.db2.gz BPEZNVQNNZKVLM-UHFFFAOYSA-N 0 0 386.440 3.823 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000020006450 210311044 /nfs/dbraw/zinc/31/10/44/210311044.db2.gz WBQGLWFCBKKBHJ-ZDUSSCGKSA-N 0 0 377.400 3.513 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc1 ZINC000008992365 221067873 /nfs/dbraw/zinc/06/78/73/221067873.db2.gz JDPYCPPOJMKLGF-BYINCCNUSA-N 0 0 393.439 3.642 50 30 GHEARN COc1ccc(Br)cc1/C=C1/S/C(=N/C2CCCC2)NC1=O ZINC000096288900 533262700 /nfs/dbraw/zinc/26/27/00/533262700.db2.gz IUBSOGQCJXWIQL-NTEUORMPSA-N 0 0 381.295 3.960 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc2c1OCCO2 ZINC000097053703 533481570 /nfs/dbraw/zinc/48/15/70/533481570.db2.gz CRLKPNHTAZLWHP-WTKPLQERSA-N 0 0 396.443 3.892 50 30 GHEARN N#Cc1cccc(N2CCC3(CC(=O)N(Cc4ccc(Cl)cc4)C3)CC2)n1 ZINC000095531425 136181931 /nfs/dbraw/zinc/18/19/31/136181931.db2.gz HPXFXQFBBAHCTE-UHFFFAOYSA-N 0 0 380.879 3.626 50 30 GHEARN C=CCC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 ZINC000012370878 518685444 /nfs/dbraw/zinc/68/54/44/518685444.db2.gz WRSRYPVHNSMIQR-UHFFFAOYSA-N 0 0 376.456 3.656 50 30 GHEARN C=CCN(CC(=O)c1c(C)c(C(=O)OC)n(CC)c1C)C(=O)c1ccc(C)cc1 ZINC000036018794 518761383 /nfs/dbraw/zinc/76/13/83/518761383.db2.gz LYVAGWZBTXUUNP-UHFFFAOYSA-N 0 0 396.487 3.731 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc(Cl)c3)c2C)C(=O)NC1=S ZINC000019877897 518832142 /nfs/dbraw/zinc/83/21/42/518832142.db2.gz OIGGOLINSAQLFP-YVLHZVERSA-N 0 0 399.903 3.560 50 30 GHEARN C=CCc1c(C)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O ZINC000005118782 519122436 /nfs/dbraw/zinc/12/24/36/519122436.db2.gz BGBLFJFEWJHUJT-UHFFFAOYSA-N 0 0 384.288 3.844 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)OC)nc2sc3c(c2c1=O)CCCCC3 ZINC000009194748 519258204 /nfs/dbraw/zinc/25/82/04/519258204.db2.gz AQHDKOAUBXVHLR-LLVKDONJSA-N 0 0 378.519 3.567 50 30 GHEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)CCOc1ccccc1 ZINC000100874928 519262818 /nfs/dbraw/zinc/26/28/18/519262818.db2.gz JLHQWCYVCJXBKS-LNVKXUELSA-N 0 0 395.484 3.744 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccc(F)c1 ZINC000018057974 519367639 /nfs/dbraw/zinc/36/76/39/519367639.db2.gz CNHIBCCWXSLOQE-FQEVSTJZSA-N 0 0 378.403 3.834 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 ZINC000002775209 519972417 /nfs/dbraw/zinc/97/24/17/519972417.db2.gz LYQHEWQPCITPMR-HXUWFJFHSA-N 0 0 387.476 3.772 50 30 GHEARN CCCc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(CC)cc2)cc1 ZINC000017081101 521406284 /nfs/dbraw/zinc/40/62/84/521406284.db2.gz VLHBFOAREZCQPX-HAHDFKILSA-N 0 0 396.516 3.904 50 30 GHEARN CCC(CC)CN(CCC#N)C(=O)c1nnn(-c2ccc3ncccc3c2)c1C ZINC000066838683 521522443 /nfs/dbraw/zinc/52/24/43/521522443.db2.gz VHNURTOIUOVRBD-UHFFFAOYSA-N 0 0 390.491 3.916 50 30 GHEARN CCN1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 ZINC000000809783 521699423 /nfs/dbraw/zinc/69/94/23/521699423.db2.gz MCNBATLWQXCBJW-UHFFFAOYSA-N 0 0 386.858 3.745 50 30 GHEARN COc1cc(C=CC(=O)OCCCC(=O)c2ccccc2)ccc1OCC#N ZINC000002653620 521933650 /nfs/dbraw/zinc/93/36/50/521933650.db2.gz YJGOUJUCKFVDLJ-ZRDIBKRKSA-N 0 0 379.412 3.817 50 30 GHEARN COC(=O)c1ccccc1NC=C(C(=O)c1ccccc1)C(=O)C(F)(F)F ZINC000100862422 522266870 /nfs/dbraw/zinc/26/68/70/522266870.db2.gz UTPUDCOFJOYMMP-KAMYIIQDSA-N 0 0 377.318 3.783 50 30 GHEARN CC[C@@H](CO)NC(Cc1cccc2ccccc21)=C1C(=O)CC(C)(C)CC1=O ZINC000100138426 522573426 /nfs/dbraw/zinc/57/34/26/522573426.db2.gz BFRRJQJJLJNTGE-SFHVURJKSA-N 0 0 379.500 3.955 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4)CC3=O)n2)cc1 ZINC000013549748 523162908 /nfs/dbraw/zinc/16/29/08/523162908.db2.gz NBNIVQABKNSYJV-UHFFFAOYSA-N 0 0 377.469 3.531 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc(F)cc1 ZINC000100263853 523707309 /nfs/dbraw/zinc/70/73/09/523707309.db2.gz USORJRHLNNXVIC-JOJWKMGHSA-N 0 0 375.400 3.555 50 30 GHEARN COc1ccc(C=NN2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1OC ZINC000244795668 523884212 /nfs/dbraw/zinc/88/42/12/523884212.db2.gz RLJBVFPNYIGGEH-UHFFFAOYSA-N 0 0 389.883 3.522 50 30 GHEARN COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 ZINC000018209067 524157778 /nfs/dbraw/zinc/15/77/78/524157778.db2.gz WJIWECQNIVGPGY-PPRFWAEMSA-N 0 0 397.500 3.647 50 30 GHEARN Cc1cc(C)c(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1C ZINC000004784418 524219792 /nfs/dbraw/zinc/21/97/92/524219792.db2.gz DRCOTAUYGLNLIU-QHCPKHFHSA-N 0 0 376.456 3.723 50 30 GHEARN Cc1cccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)s2)c1C ZINC000003339519 524699583 /nfs/dbraw/zinc/69/95/83/524699583.db2.gz ZUEWIUDJJWRCFY-SFHVURJKSA-N 0 0 387.534 3.799 50 30 GHEARN Cc1cc(Cl)c(S(=O)(=O)N/N=C\c2ccc(N(C)C)cc2)c(Cl)c1 ZINC000033316824 524850371 /nfs/dbraw/zinc/85/03/71/524850371.db2.gz HXILKFNMQLGQRE-GRSHGNNSSA-N 0 0 386.304 3.680 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N\N=C\c1ccc(N(C)C)cc1 ZINC000013583271 525133173 /nfs/dbraw/zinc/13/31/73/525133173.db2.gz NHBUHMQPMQFPJT-PZDRDZTCSA-N 0 0 380.517 3.915 50 30 GHEARN COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc1O ZINC000019772534 525385214 /nfs/dbraw/zinc/38/52/14/525385214.db2.gz FIHYEOOPYQDQAR-NRFANRHFSA-N 0 0 397.471 3.855 50 30 GHEARN Cc1c(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)sc2cccc(F)c12 ZINC000010683116 525671144 /nfs/dbraw/zinc/67/11/44/525671144.db2.gz KNRUMNPFGXCBQQ-BUXKBTBVSA-N 0 0 376.453 3.949 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)o1 ZINC000102804195 525944475 /nfs/dbraw/zinc/94/44/75/525944475.db2.gz YLGBOTGUOPECIC-LFVOPCPISA-N 0 0 392.386 3.744 50 30 GHEARN C[C@H](Oc1cccc(Cl)c1)C(=O)ONC(=N)c1ccc(Br)cc1 ZINC000004978616 525948126 /nfs/dbraw/zinc/94/81/26/525948126.db2.gz IMEYZJZMKFFCGG-JTQLQIEISA-N 0 0 397.656 3.734 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)o1 ZINC000017836029 526024882 /nfs/dbraw/zinc/02/48/82/526024882.db2.gz XSRKCTJRXUFBJY-LJQANCHMSA-N 0 0 392.386 3.901 50 30 GHEARN Cc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000000657359 526238439 /nfs/dbraw/zinc/23/84/39/526238439.db2.gz ZMUGRBGQUAXRFG-PXLXIMEGSA-N 0 0 394.452 3.527 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CCOc1cccc(Cl)c1 ZINC000036723067 526275180 /nfs/dbraw/zinc/27/51/80/526275180.db2.gz VXQAGVZZJGQEEI-UHFFFAOYSA-N 0 0 388.899 3.537 50 30 GHEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1ccc2ccccc2c1 ZINC000008053946 526303106 /nfs/dbraw/zinc/30/31/06/526303106.db2.gz RNTVBQGKXNGEOB-SQUSKLHYSA-N 0 0 394.496 3.909 50 30 GHEARN N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000033676483 526428019 /nfs/dbraw/zinc/42/80/19/526428019.db2.gz ANUINNMGSLTZAG-STZFKDTASA-N 0 0 394.372 3.966 50 30 GHEARN N#CC1(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)CCCC1 ZINC000005887523 526437717 /nfs/dbraw/zinc/43/77/17/526437717.db2.gz NWCDQWZIQIXLSJ-UHFFFAOYSA-N 0 0 393.472 3.572 50 30 GHEARN N#CCCSc1ccccc1N1C(=O)C[C@H](Sc2ccccc2N)C1=O ZINC000003119349 526463226 /nfs/dbraw/zinc/46/32/26/526463226.db2.gz JHMOVVUPVSSUMV-KRWDZBQOSA-N 0 0 383.498 3.699 50 30 GHEARN N#Cc1cc(Cl)ncc1NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000328598509 526554425 /nfs/dbraw/zinc/55/44/25/526554425.db2.gz MJJNDUZWOJJRJG-UHFFFAOYSA-N 0 0 393.834 3.679 50 30 GHEARN Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000032856173 527120360 /nfs/dbraw/zinc/12/03/60/527120360.db2.gz DCAPHLIRVXGPJN-JOCHJYFZSA-N 0 0 388.446 3.705 50 30 GHEARN C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)NC(=O)NC1CCCCC1 ZINC000004492812 527362379 /nfs/dbraw/zinc/36/23/79/527362379.db2.gz JSJBBFLGNIEWMS-AWEZNQCLSA-N 0 0 386.521 3.861 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)NCc1ccccn1 ZINC000046126065 570209963 /nfs/dbraw/zinc/20/99/63/570209963.db2.gz MOYRXRNOYFFWRM-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@H]2CCCO2)c1 ZINC000046129535 570211185 /nfs/dbraw/zinc/21/11/85/570211185.db2.gz KFSPWYDJJQSOBA-HXUWFJFHSA-N 0 0 381.476 3.689 50 30 GHEARN Cc1ccc(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000048249696 570221006 /nfs/dbraw/zinc/22/10/06/570221006.db2.gz KROOCHHQSSZVTN-BVSLBCMMSA-N 0 0 376.456 3.685 50 30 GHEARN N#Cc1cccnc1Oc1ccccc1NC(=O)NC[C@H]1Cc2ccccc2O1 ZINC000048300158 570234103 /nfs/dbraw/zinc/23/41/03/570234103.db2.gz WUJCLPZVGVDPSK-QGZVFWFLSA-N 0 0 386.411 3.871 50 30 GHEARN C=CCN(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(C(C)C)cc2)n1 ZINC000012799863 570238543 /nfs/dbraw/zinc/23/85/43/570238543.db2.gz HAHOWVXJHANMSK-UHFFFAOYSA-N 0 0 381.505 3.740 50 30 GHEARN C=CCN(C)C(=O)c1cncn1-c1cccc(-c2ccc(OC)c(OC)c2)c1 ZINC000023316465 570240699 /nfs/dbraw/zinc/24/06/99/570240699.db2.gz ILASZMPAESVKAP-UHFFFAOYSA-N 0 0 377.444 3.815 50 30 GHEARN CCOc1ccc(CCC2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000010675678 570246636 /nfs/dbraw/zinc/24/66/36/570246636.db2.gz CXZSQDFZGKMTFR-UHFFFAOYSA-N 0 0 398.528 3.990 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)NC2(CCCCCC2)C1=O ZINC000033409872 570312740 /nfs/dbraw/zinc/31/27/40/570312740.db2.gz QYRKOZPUGOQIJL-RGEXLXHISA-N 0 0 395.503 3.512 50 30 GHEARN C=CCOc1ccc(-c2nonc2NC(=O)[C@@H](C)Oc2ccccc2F)cc1 ZINC000012322898 570313976 /nfs/dbraw/zinc/31/39/76/570313976.db2.gz QNBPOXOTPKKUTN-CYBMUJFWSA-N 0 0 383.379 3.847 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2cccc(F)c2C#N)cc1 ZINC000026227138 570322633 /nfs/dbraw/zinc/32/26/33/570322633.db2.gz OZMUGWJOZAKJAD-CQSZACIVSA-N 0 0 375.469 3.901 50 30 GHEARN Cc1cc2nnc(SCC(=O)N(C)C3(C#N)CCCCC3)n2c2ccccc12 ZINC000004843547 570326464 /nfs/dbraw/zinc/32/64/64/570326464.db2.gz UOZZSBCOCABFGT-UHFFFAOYSA-N 0 0 393.516 3.968 50 30 GHEARN C#CCNC(=O)Nc1c(N)n(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1 ZINC000034785652 570331870 /nfs/dbraw/zinc/33/18/70/570331870.db2.gz UENNRZNAZLBPHP-UHFFFAOYSA-N 0 0 383.814 3.669 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000004910519 570363201 /nfs/dbraw/zinc/36/32/01/570363201.db2.gz ZUYSETILOAOKGJ-JIIKEMMSSA-N 0 0 397.500 3.948 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(N(CCC#N)CCC#N)cc1 ZINC000004728921 570398532 /nfs/dbraw/zinc/39/85/32/570398532.db2.gz JRRHRYYLUVWTAJ-GOSISDBHSA-N 0 0 390.487 3.567 50 30 GHEARN C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC=C)C1=O ZINC000002816816 570401920 /nfs/dbraw/zinc/40/19/20/570401920.db2.gz IPEXQNDJQNOGCX-UVTDQMKNSA-N 0 0 378.247 3.683 50 30 GHEARN CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005858747 570459319 /nfs/dbraw/zinc/45/93/19/570459319.db2.gz GPJNZXGAGSIFJN-INIZCTEOSA-N 0 0 396.516 3.868 50 30 GHEARN COc1cc(C#N)ccc1OCc1cc2c(cc1Br)OCCO2 ZINC000006552771 570475216 /nfs/dbraw/zinc/47/52/16/570475216.db2.gz BNKFTODONYORDS-UHFFFAOYSA-N 0 0 376.206 3.680 50 30 GHEARN COc1cc2c(cc1OC)C1=CC(=NNc3ccccc3)C(=O)N1C(C)(C)C2 ZINC000252608365 570478916 /nfs/dbraw/zinc/47/89/16/570478916.db2.gz HJXZRHOGLBIEMM-UHFFFAOYSA-N 0 0 377.444 3.690 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C)cc1 ZINC000006427786 570480019 /nfs/dbraw/zinc/48/00/19/570480019.db2.gz HTZXZYMGACNZQJ-HXUWFJFHSA-N 0 0 379.456 3.918 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1 ZINC000006813285 570495048 /nfs/dbraw/zinc/49/50/48/570495048.db2.gz WLTHUQMGCJTGJV-LJQANCHMSA-N 0 0 383.444 3.936 50 30 GHEARN COc1cc(NC(=O)[C@@H](C#N)Cc2ccc3[nH]ccc3c2)cc(OC)c1OC ZINC000061720980 570503382 /nfs/dbraw/zinc/50/33/82/570503382.db2.gz QQZOYJWNWBWRBM-OAHLLOKOSA-N 0 0 379.416 3.515 50 30 GHEARN CCCN1c2ccccc2/C(=N/NC(=S)Nc2cccc(SC)c2)C1=O ZINC000006708966 570546143 /nfs/dbraw/zinc/54/61/43/570546143.db2.gz PSXSVUBCUACNJK-FXBPSFAMSA-N 0 0 384.530 3.856 50 30 GHEARN COC(=O)c1cccc2[nH]cc(C[C@@H](C#N)C(=O)Nc3cccc4ncccc43)c21 ZINC000062001546 570555184 /nfs/dbraw/zinc/55/51/84/570555184.db2.gz CLZHRMKKIMTMPS-AWEZNQCLSA-N 0 0 398.422 3.824 50 30 biogenic GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cccs4)nc3c2[C@H]1c1ccco1 ZINC000005345346 570560539 /nfs/dbraw/zinc/56/05/39/570560539.db2.gz NALIHZWDTFCFOO-HNNXBMFYSA-N 0 0 378.413 3.833 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cccs4)nc3c2[C@@H]1c1ccco1 ZINC000005345347 570560719 /nfs/dbraw/zinc/56/07/19/570560719.db2.gz NALIHZWDTFCFOO-OAHLLOKOSA-N 0 0 378.413 3.833 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccccc4O)nc3c2[C@@H]1c1ccccc1 ZINC000005350400 570563409 /nfs/dbraw/zinc/56/34/09/570563409.db2.gz HKZINJPVGURRHU-LJQANCHMSA-N 0 0 398.422 3.884 50 30 GHEARN COC(=O)c1ccccc1NC(=O)CSc1nc2c(C)cccc2cc1C#N ZINC000000872640 570681267 /nfs/dbraw/zinc/68/12/67/570681267.db2.gz LHFVDBPPQJMGQP-UHFFFAOYSA-N 0 0 391.452 3.932 50 30 GHEARN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)cc1 ZINC000005799212 570692517 /nfs/dbraw/zinc/69/25/17/570692517.db2.gz IFPFTCBABLLVRJ-QRWLVFNGSA-N 0 0 379.456 3.769 50 30 GHEARN Cc1sc(NC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)c(C#N)c1C ZINC000025126952 570725542 /nfs/dbraw/zinc/72/55/42/570725542.db2.gz SIMLXOITIWBXFM-UHFFFAOYSA-N 0 0 381.457 3.560 50 30 GHEARN N#Cc1c(N)c(C(=O)c2ccc3c(c2)OCO3)sc1NCc1ccccc1 ZINC000005872663 570799753 /nfs/dbraw/zinc/79/97/53/570799753.db2.gz MQCATHXRWPYYQR-UHFFFAOYSA-N 0 0 377.425 3.774 50 30 GHEARN Cc1c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000023010935 570800662 /nfs/dbraw/zinc/80/06/62/570800662.db2.gz FOJGJSXPRGWXES-UHFFFAOYSA-N 0 0 383.373 3.981 50 30 GHEARN COc1cc(NC(=O)c2ccc(C#N)cc2F)ccc1NC(=O)c1ccco1 ZINC000004487782 570803890 /nfs/dbraw/zinc/80/38/90/570803890.db2.gz WLZWJWCDTBRZFC-UHFFFAOYSA-N 0 0 379.347 3.804 50 30 GHEARN C=CCn1c(N)nnc1S[C@@H](C(=O)Nc1ccccc1C(F)(F)F)C(C)C ZINC000032780008 570808190 /nfs/dbraw/zinc/80/81/90/570808190.db2.gz IINSDXRONCFJNJ-CYBMUJFWSA-N 0 0 399.442 3.821 50 30 GHEARN Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000033086498 570808523 /nfs/dbraw/zinc/80/85/23/570808523.db2.gz ARAIXTYQNBWVMA-UHFFFAOYSA-N 0 0 380.429 3.595 50 30 GHEARN C[C@H](C#N)CSc1ccccc1NC(=O)c1ccc(Cn2cncn2)cc1 ZINC000065453571 570820894 /nfs/dbraw/zinc/82/08/94/570820894.db2.gz WDXITDLIICOKMK-OAHLLOKOSA-N 0 0 377.473 3.830 50 30 GHEARN N#Cc1c2c(n(C[C@H]3CCCO3)c1NC(=O)CSc1ccccn1)CCCC2 ZINC000033143969 570827759 /nfs/dbraw/zinc/82/77/59/570827759.db2.gz LIBIUSIHFACMRD-OAHLLOKOSA-N 0 0 396.516 3.543 50 30 GHEARN O=C(CNc1cccc(C#Cc2cccs2)c1)Nc1ccc2c(c1)OCO2 ZINC000012539918 570838958 /nfs/dbraw/zinc/83/89/58/570838958.db2.gz QVYHEVRHVKTZBR-UHFFFAOYSA-N 0 0 376.437 3.927 50 30 GHEARN CCOc1cccc(NC(=O)CSc2nc3c(cc2C#N)N2CCC3CC2)c1 ZINC000004709526 570842860 /nfs/dbraw/zinc/84/28/60/570842860.db2.gz CLPGGVRZTAWSQA-UHFFFAOYSA-N 0 0 394.500 3.780 50 30 GHEARN O=c1c2c([nH]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccccc1F ZINC000102578165 570852761 /nfs/dbraw/zinc/85/27/61/570852761.db2.gz PRVGKOBCYXEIJO-GOSISDBHSA-N 0 0 375.403 3.869 50 30 GHEARN O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000102866311 570870032 /nfs/dbraw/zinc/87/00/32/570870032.db2.gz BWOVTGZATXTPEM-GROYHEBESA-N 0 0 391.814 3.756 50 30 GHEARN N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1F ZINC000170623250 570881269 /nfs/dbraw/zinc/88/12/69/570881269.db2.gz QWKVNDZWOTUTCQ-CQSZACIVSA-N 0 0 390.296 3.889 50 30 GHEARN CCOc1ccccc1/C=N\Nc1cnn(Cc2ccccc2)c(=O)c1Cl ZINC000031854523 570899765 /nfs/dbraw/zinc/89/97/65/570899765.db2.gz NEGOOUDPMCWUJM-UUYOSTAYSA-N 0 0 382.851 3.790 50 30 GHEARN CCO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC ZINC000015659944 570901005 /nfs/dbraw/zinc/90/10/05/570901005.db2.gz XAEZUWGBJRMVSH-LKRWSQIDSA-N 0 0 376.503 3.886 50 30 GHEARN C=CCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccoc1C ZINC000032915346 570926010 /nfs/dbraw/zinc/92/60/10/570926010.db2.gz WNBBSJUNIZAHHX-AWEZNQCLSA-N 0 0 393.476 3.862 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nnc1-c1ccncc1 ZINC000006907615 571045719 /nfs/dbraw/zinc/04/57/19/571045719.db2.gz FDVZBXWNFFGFEK-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN CCOc1ccc([C@@H](C)NC(=O)N2CCc3c(CC#N)cccc3C2)cc1OC ZINC000888100013 842527343 /nfs/dbraw/zinc/52/73/43/842527343.db2.gz TVUUWCISEBMDDT-MRXNPFEDSA-N 0 0 393.487 3.989 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)SC1=Nc1ccc(OC)cc1 ZINC000254404795 852051615 /nfs/dbraw/zinc/05/16/15/852051615.db2.gz LHHJBWDKBUJYIC-SFHVURJKSA-N 0 0 395.484 3.842 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2ccccc2c1=O ZINC000003421299 862399411 /nfs/dbraw/zinc/39/94/11/862399411.db2.gz GRXSPBFKMWNWMP-UHFFFAOYSA-N 0 0 396.468 3.575 50 30 GHEARN C=CCOc1ccc(CN(C)CC(=O)Nc2cc(C)nn2-c2ccccc2)cc1 ZINC000008772497 856358952 /nfs/dbraw/zinc/35/89/52/856358952.db2.gz FELRQKNNVIWYLE-UHFFFAOYSA-N 0 0 390.487 3.816 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3[nH]c4ccccc4c3Cl)CC2)cc1 ZINC000040145031 856680279 /nfs/dbraw/zinc/68/02/79/856680279.db2.gz HCMLNQGMRJHMSJ-UHFFFAOYSA-N 0 0 378.863 3.651 50 30 GHEARN C[C@@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc21 ZINC000153974841 856920139 /nfs/dbraw/zinc/92/01/39/856920139.db2.gz IKQJHIGAROWPGK-LLVKDONJSA-N 0 0 377.263 3.633 50 30 GHEARN COc1cc(C(N)=NOCc2csc(C(C)(C)C)n2)ccc1OC(F)F ZINC000070012314 857174729 /nfs/dbraw/zinc/17/47/29/857174729.db2.gz CJEUSTRMRSGIAF-UHFFFAOYSA-N 0 0 385.436 3.888 50 30 GHEARN N#CC(=NNc1cccc([N+](=O)[O-])c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000009404395 857188224 /nfs/dbraw/zinc/18/82/24/857188224.db2.gz ZZKKRHGRVLEKBK-RCCKNPSSSA-N 0 0 394.372 3.966 50 30 GHEARN COc1ccc(-c2c3c(C)nn(-c4ccccc4)c3[nH]c(=O)c2C#N)cc1OC ZINC000010233004 857420790 /nfs/dbraw/zinc/42/07/90/857420790.db2.gz VKJLQBNDEAKNCG-UHFFFAOYSA-N 0 0 386.411 3.578 50 30 GHEARN C=CCNC(=O)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CC(C)(C)CC2=O ZINC000002809812 860419825 /nfs/dbraw/zinc/41/98/25/860419825.db2.gz BIBHJKFLDXZABM-UHFFFAOYSA-N 0 0 384.863 3.562 50 30 GHEARN Cc1ccc(OCc2nnc(NC(=O)NCc3ccc(C#N)cc3)s2)cc1 ZINC000063856540 900954051 /nfs/dbraw/zinc/95/40/51/900954051.db2.gz PAINKRHGDRKPAO-UHFFFAOYSA-N 0 0 379.445 3.619 50 30 GHEARN CC(C)(C)C(=O)[C@H]1[C@@H](c2cccc(I)c2)C1(C#N)C#N ZINC000096580151 914797213 /nfs/dbraw/zinc/79/72/13/914797213.db2.gz RSKQSIRTNVSBNJ-CHWSQXEVSA-N 0 0 378.213 3.653 50 30 GHEARN N#Cc1ccccc1-c1ccccc1C(=O)Nc1cc2c(cc1F)nc[nH]c2=O ZINC000192495222 904337885 /nfs/dbraw/zinc/33/78/85/904337885.db2.gz NZYLJHRQILDVJR-UHFFFAOYSA-N 0 0 384.370 3.853 50 30 GHEARN CCN1C(=O)/C(=C\c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000103439497 904434081 /nfs/dbraw/zinc/43/40/81/904434081.db2.gz IHYZYWUABLDPBD-UIJPVKIYSA-N 0 0 390.461 3.507 50 30 GHEARN Cc1ccc(N=Cc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000254376437 916575066 /nfs/dbraw/zinc/57/50/66/916575066.db2.gz XCUXBKKFFIWSFM-UHFFFAOYSA-N 0 0 387.461 3.828 50 30 GHEARN Cc1cc(C=NN2C(=O)NC3(CCCCC3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000254478262 916731306 /nfs/dbraw/zinc/73/13/06/916731306.db2.gz RXOLORJZSPXHBD-UHFFFAOYSA-N 0 0 378.476 3.991 50 30 GHEARN Cc1c(C=NN=C2c3ccccc3N(Cc3ccccc3)C2=O)cc(C#N)n1C ZINC000254856196 917122144 /nfs/dbraw/zinc/12/21/44/917122144.db2.gz RTTTVZJQOWCCMV-UHFFFAOYSA-N 0 0 381.439 3.575 50 30 GHEARN N=C(NOC(=O)[C@H]1C[C@H]1c1ccccc1F)c1cccc(Br)c1 ZINC000008986384 922495014 /nfs/dbraw/zinc/49/50/14/922495014.db2.gz KTHBXOVWKFZTNS-KBPBESRZSA-N 0 0 377.213 3.555 50 30 GHEARN N#Cc1c(Cl)nc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1Cl ZINC000018276235 210220476 /nfs/dbraw/zinc/22/04/76/210220476.db2.gz PMTRZJFYGSSIDO-UHFFFAOYSA-N 0 0 395.677 3.876 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc1 ZINC000018219430 210218492 /nfs/dbraw/zinc/21/84/92/210218492.db2.gz HBALTVPIPPKPKC-ORAYPTAESA-N 0 0 378.457 3.764 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccs3)C2)cc1 ZINC000018219432 210218569 /nfs/dbraw/zinc/21/85/69/210218569.db2.gz HBALTVPIPPKPKC-BFUOFWGJSA-N 0 0 378.457 3.764 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccccc3[N+](=O)[O-])C12 ZINC000018197355 210216816 /nfs/dbraw/zinc/21/68/16/210216816.db2.gz COTJCOIZJPLKFQ-ADLMAVQZSA-N 0 0 393.428 3.664 50 30 GHEARN COc1cc2c(c(OC)c1)[C@@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 ZINC000018200483 210216006 /nfs/dbraw/zinc/21/60/06/210216006.db2.gz OUJAZKNVTVLYDX-FQEVSTJZSA-N 0 0 381.428 3.983 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OC)cc1 ZINC000006819710 209693320 /nfs/dbraw/zinc/69/33/20/209693320.db2.gz OQTSJHSNKBSIBP-QAPCUYQASA-N 0 0 377.440 3.708 50 30 GHEARN N#Cc1c2c(sc1NC(=O)c1ccn(COc3ccccc3F)n1)CCC2 ZINC000002797871 209386764 /nfs/dbraw/zinc/38/67/64/209386764.db2.gz WBCDVCYYUWFBAD-UHFFFAOYSA-N 0 0 382.420 3.733 50 30 GHEARN CC(=O)N(C(C)=O)c1c(C#N)c(C)n(-c2ccccc2)c1C(=O)c1ccccc1 ZINC000002227706 209351485 /nfs/dbraw/zinc/35/14/85/209351485.db2.gz QNHFSFNKDDWYKO-UHFFFAOYSA-N 0 0 385.423 3.788 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002055131 209345175 /nfs/dbraw/zinc/34/51/75/209345175.db2.gz UWACIDCTSJJPEL-FQEVSTJZSA-N 0 0 383.444 3.533 50 30 GHEARN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\c3ccc(C)cc3)S2)cc1 ZINC000001258632 209317783 /nfs/dbraw/zinc/31/77/83/209317783.db2.gz CLCKEIKSNGLPIZ-QGZVFWFLSA-N 0 0 383.473 3.642 50 30 GHEARN CCNC(=O)[C@H]1CC(=O)N(Cc2cccs2)/C(=N/c2ccc(F)cc2)S1 ZINC000001440999 209328688 /nfs/dbraw/zinc/32/86/88/209328688.db2.gz LJHUGUHRLLFLRU-XAIYEJPOSA-N 0 0 391.493 3.545 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1 ZINC000001220043 209316147 /nfs/dbraw/zinc/31/61/47/209316147.db2.gz YQBJJSPHFYJNRJ-VGCKYNLESA-N 0 0 385.514 3.819 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 ZINC000001197693 209313558 /nfs/dbraw/zinc/31/35/58/209313558.db2.gz JSNIKQICXLOQAX-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN CC1(C)Cc2c(C#N)c(NC(=O)[C@@H]3CC(=O)OC34CCCCC4)sc2CO1 ZINC000001088014 209299487 /nfs/dbraw/zinc/29/94/87/209299487.db2.gz MIKINGLNXIAYEQ-AWEZNQCLSA-N 0 0 388.489 3.676 50 30 GHEARN Cc1c(C#N)c(NC(=O)[C@H](C)Oc2cccc(Cl)c2)sc1C(=O)N(C)C ZINC000001002446 209287391 /nfs/dbraw/zinc/28/73/91/209287391.db2.gz HGSJAJZNSUDSNI-NSHDSACASA-N 0 0 391.880 3.689 50 30 GHEARN N#Cc1c(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)sc2c1CCCC2 ZINC000000689420 209261019 /nfs/dbraw/zinc/26/10/19/209261019.db2.gz AKNJWENBBGECNR-INIZCTEOSA-N 0 0 383.498 3.940 50 30 GHEARN Cc1c(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2n1C ZINC000000693790 209260710 /nfs/dbraw/zinc/26/07/10/209260710.db2.gz NDQDBZYLEBOWFG-HYARGMPZSA-N 0 0 377.469 3.952 50 30 GHEARN C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1cccc(C#N)c1 ZINC000009054426 209248505 /nfs/dbraw/zinc/24/85/05/209248505.db2.gz PBPUOVJRMKMYCW-CQSZACIVSA-N 0 0 396.520 3.594 50 30 GHEARN CCOC(=O)c1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc(OC)cc1 ZINC000002216233 209228929 /nfs/dbraw/zinc/22/89/29/209228929.db2.gz SWFIVEGRMLZALI-UHFFFAOYSA-N 0 0 379.368 3.548 50 30 biogenic GHEARN CC(=O)C1=C(O)C(=O)N(C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000004476816 212064754 /nfs/dbraw/zinc/06/47/54/212064754.db2.gz HOEWXSYINAJTRI-JRUMVTRASA-N 0 0 396.443 3.848 50 30 GHEARN C=CCN(CC=C)CC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 ZINC000000952384 209167207 /nfs/dbraw/zinc/16/72/07/209167207.db2.gz WOJNBBXAELTWOI-CQSZACIVSA-N 0 0 376.522 3.662 50 30 GHEARN C=CCN1C(=O)[C@@](O)(c2c[nH]c3ccccc32)c2cc(Br)ccc21 ZINC000002227874 209169673 /nfs/dbraw/zinc/16/96/73/209169673.db2.gz YNTNGPAHNXHCCJ-IBGZPJMESA-N 0 0 383.245 3.699 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1 ZINC000001060028 209169502 /nfs/dbraw/zinc/16/95/02/209169502.db2.gz PNPBNCSZNZGSSI-UHFFFAOYSA-N 0 0 375.457 3.660 50 30 GHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1 ZINC000013570064 209165088 /nfs/dbraw/zinc/16/50/88/209165088.db2.gz NMDGJMYTCMZYQI-SFHVURJKSA-N 0 0 387.443 3.723 50 30 GHEARN CS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)c1 ZINC000012941926 209163953 /nfs/dbraw/zinc/16/39/53/209163953.db2.gz PKVIOFASBVTBQG-UHFFFAOYSA-N 0 0 375.449 3.742 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000012111575 209161846 /nfs/dbraw/zinc/16/18/46/209161846.db2.gz QPGHZAIUCULVHW-LJQANCHMSA-N 0 0 377.396 3.547 50 30 GHEARN C=CCOc1ccc(/C=C2\NC(=S)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000004725668 209140468 /nfs/dbraw/zinc/14/04/68/209140468.db2.gz RWSLNPYHDIRMFN-RGEXLXHISA-N 0 0 380.469 3.912 50 30 GHEARN C=CCNc1nc(N(c2ccccc2)c2ccccc2)nc(N2CCOCC2)n1 ZINC000004599412 209138651 /nfs/dbraw/zinc/13/86/51/209138651.db2.gz FKLPIRCSNUUUMA-UHFFFAOYSA-N 0 0 388.475 3.776 50 30 GHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccccc1 ZINC000004292295 209138676 /nfs/dbraw/zinc/13/86/76/209138676.db2.gz IFUIVMIPOYOLQV-INIZCTEOSA-N 0 0 395.484 3.609 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl ZINC000005668274 211572497 /nfs/dbraw/zinc/57/24/97/211572497.db2.gz RXISIGFWUMMMSQ-UHFFFAOYSA-N 0 0 396.752 3.955 50 30 GHEARN COc1cc(C#N)ccc1OC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000095951164 211286282 /nfs/dbraw/zinc/28/62/82/211286282.db2.gz UJAWZBGTWPNKSG-UHFFFAOYSA-N 0 0 389.289 3.855 50 30 GHEARN Cc1c(C2CCCC2)nc(N)c(C#N)c1-c1cnc(NC[C@@H]2CCCO2)nc1 ZINC000071750661 211054974 /nfs/dbraw/zinc/05/49/74/211054974.db2.gz FBBWARQTPBMVEV-INIZCTEOSA-N 0 0 378.480 3.549 50 30 GHEARN Cc1ccccc1N1CCN(c2ncccc2CNc2cccc(C#N)n2)CC1 ZINC000067946328 211031218 /nfs/dbraw/zinc/03/12/18/211031218.db2.gz XUWYUBHVUSVTSG-UHFFFAOYSA-N 0 0 384.487 3.595 50 30 GHEARN COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)/c(=N/OC(C)=O)oc21 ZINC000067350854 211010000 /nfs/dbraw/zinc/01/00/00/211010000.db2.gz NPPYPHAWJVGNHR-QOCHGBHMSA-N 0 0 386.791 3.726 50 30 GHEARN CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000062582142 210934689 /nfs/dbraw/zinc/93/46/89/210934689.db2.gz MHUDYIXDNYLXIP-UHFFFAOYSA-N 0 0 378.411 3.519 50 30 GHEARN CCC(=O)N1CCS[C@@]12c1cc(C)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167237 210713996 /nfs/dbraw/zinc/71/39/96/210713996.db2.gz XIWVXVLJLYGXFT-JOCHJYFZSA-N 0 0 391.496 3.552 50 30 GHEARN COc1ccc(CC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)c(OC)c1 ZINC000024983727 210475921 /nfs/dbraw/zinc/47/59/21/210475921.db2.gz ADJFFNLZCAAQQM-UHFFFAOYSA-N 0 0 393.468 3.804 50 30 GHEARN CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1 ZINC000020841003 210362273 /nfs/dbraw/zinc/36/22/73/210362273.db2.gz OFVQTBJOUGGQOD-UHFFFAOYSA-N 0 0 375.520 3.934 50 30 GHEARN COc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc(N)c2C#N)c(OC)c1 ZINC000020503642 210343710 /nfs/dbraw/zinc/34/37/10/210343710.db2.gz TXABNYOKFYGPGA-UHFFFAOYSA-N 0 0 385.427 3.867 50 30 GHEARN COc1ccc(Br)cc1/C=N/N1CCN(Cc2ccccc2)CC1 ZINC000019771461 210295060 /nfs/dbraw/zinc/29/50/60/210295060.db2.gz CIFIQJIGRXQZDP-KGENOOAVSA-N 0 0 388.309 3.609 50 30 GHEARN COc1cccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 ZINC000001430128 220497314 /nfs/dbraw/zinc/49/73/14/220497314.db2.gz QHJVHEVFLOYSSY-AZUAARDMSA-N 0 0 390.483 3.889 50 30 GHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccccc1 ZINC000007738228 221009208 /nfs/dbraw/zinc/00/92/08/221009208.db2.gz HZDKTEVZTULIGK-INIZCTEOSA-N 0 0 397.500 3.833 50 30 GHEARN COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000048287811 132431454 /nfs/dbraw/zinc/43/14/54/132431454.db2.gz WIOHTKXYRSAHQX-UHFFFAOYSA-N 0 0 384.867 3.779 50 30 GHEARN N#Cc1cccnc1N1CCC[C@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 ZINC000095529694 136181625 /nfs/dbraw/zinc/18/16/25/136181625.db2.gz GICDENPKEGOHCA-SFHVURJKSA-N 0 0 399.454 3.996 50 30 GHEARN C#CCn1c2ccc(Br)cc2sc1=NC(=O)Cc1ccccc1 ZINC000100875343 518342689 /nfs/dbraw/zinc/34/26/89/518342689.db2.gz QCRILFISOVXKDS-ZZEZOPTASA-N 0 0 385.286 3.769 50 30 GHEARN C=CCN1c2cc(NS(=O)(=O)C3CCCCC3)ccc2OCC(C)(C)C1=O ZINC000009171328 518874103 /nfs/dbraw/zinc/87/41/03/518874103.db2.gz HQMRDAURDSJIPY-UHFFFAOYSA-N 0 0 392.521 3.699 50 30 GHEARN C=CCNC(=O)/C=C1/Sc2ccccc2N(Cc2cccc(OC)c2)C1=O ZINC000037341078 518881558 /nfs/dbraw/zinc/88/15/58/518881558.db2.gz AIMDILZMPRMPON-CPNJWEJPSA-N 0 0 380.469 3.520 50 30 GHEARN C=CCNC(=O)Nc1ccc(N2CCCN(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000037544218 518909968 /nfs/dbraw/zinc/90/99/68/518909968.db2.gz VJLKDIQFYITYJO-UHFFFAOYSA-N 0 0 394.475 3.835 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@H](c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1 ZINC000034716091 518919140 /nfs/dbraw/zinc/91/91/40/518919140.db2.gz PSGWJIBHZBXVER-IEBWSBKVSA-N 0 0 375.488 3.699 50 30 GHEARN C=CCNC(=O)c1cc2sc(Br)cc2n1C[C@@H]1CCCCO1 ZINC000037543015 518931897 /nfs/dbraw/zinc/93/18/97/518931897.db2.gz XAFHDMWCUHGEKP-NSHDSACASA-N 0 0 383.311 3.950 50 30 GHEARN C=CCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c21 ZINC000011784648 518932886 /nfs/dbraw/zinc/93/28/86/518932886.db2.gz XSPLFRAFEYBQDW-UHFFFAOYSA-N 0 0 390.487 3.903 50 30 GHEARN C=CCN[C@@H](NC(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl ZINC000019315486 518959086 /nfs/dbraw/zinc/95/90/86/518959086.db2.gz ABDJKLOONLLOSD-NSHDSACASA-N 0 0 386.504 3.651 50 30 GHEARN C=CCOc1ccc(C(=O)N(C)CC(=O)Nc2ccccc2CC)cc1OC ZINC000017905352 519024132 /nfs/dbraw/zinc/02/41/32/519024132.db2.gz UVWZVZFWAJDZNP-UHFFFAOYSA-N 0 0 382.460 3.533 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCCCC)cc1)CC(=O)N2 ZINC000021784576 519081244 /nfs/dbraw/zinc/08/12/44/519081244.db2.gz ZPPOLFLFRLNRQG-OAHLLOKOSA-N 0 0 385.489 3.701 50 30 GHEARN C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)c1nn(C)c2c1CC(=O)CC2 ZINC000055107849 519108960 /nfs/dbraw/zinc/10/89/60/519108960.db2.gz AESSZJIOOOXXGA-XLIONFOSSA-N 0 0 375.472 3.566 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C ZINC000033019281 519122640 /nfs/dbraw/zinc/12/26/40/519122640.db2.gz SPCCASHDXAPSBU-UHFFFAOYSA-N 0 0 392.488 3.732 50 30 GHEARN C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)C(C)C ZINC000012391030 519167712 /nfs/dbraw/zinc/16/77/12/519167712.db2.gz AJJQZRWQOVZCEB-UHFFFAOYSA-N 0 0 378.469 3.857 50 30 GHEARN C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1cc2ccccc2o1 ZINC000010478806 519200610 /nfs/dbraw/zinc/20/06/10/519200610.db2.gz MJSAUCKDUARWHS-UHFFFAOYSA-N 0 0 382.489 3.982 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2ccccc2c1=O ZINC000000808311 519210333 /nfs/dbraw/zinc/21/03/33/519210333.db2.gz QJIGTCJECYAATA-UHFFFAOYSA-N 0 0 379.485 3.930 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccn1 ZINC000005047406 519212052 /nfs/dbraw/zinc/21/20/52/519212052.db2.gz OHFAIAQVLHKHGY-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cccc(OC)c1 ZINC000009328199 519231471 /nfs/dbraw/zinc/23/14/71/519231471.db2.gz PFFMLGJONLWDBE-UHFFFAOYSA-N 0 0 390.468 3.986 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100909714 519259046 /nfs/dbraw/zinc/25/90/46/519259046.db2.gz WGRJDLSEPKNKJE-DQRAZIAOSA-N 0 0 392.436 3.745 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1c(OC)cccc1OC ZINC000100909794 519259251 /nfs/dbraw/zinc/25/92/51/519259251.db2.gz FKGBVQYQIYIKBI-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100874104 519261693 /nfs/dbraw/zinc/26/16/93/519261693.db2.gz VRLOHNHVMAURPB-LNVKXUELSA-N 0 0 391.452 3.678 50 30 GHEARN C=CCn1c2nc(-c3ccc(Cl)cc3)cc(C(=O)OC)c2c(=O)[nH]c1=S ZINC000020605614 519270057 /nfs/dbraw/zinc/27/00/57/519270057.db2.gz PXGHWMAHAKDTIJ-UHFFFAOYSA-N 0 0 387.848 3.747 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 ZINC000005304657 519807703 /nfs/dbraw/zinc/80/77/03/519807703.db2.gz FRUPJEIUUFIJQW-HXUWFJFHSA-N 0 0 384.457 3.519 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549758 519807801 /nfs/dbraw/zinc/80/78/01/519807801.db2.gz WNCFYNPGPMGOLT-JLTOFOAXSA-N 0 0 383.521 3.680 50 30 GHEARN CCCCCCCN(CC)C(=O)CCC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000100005540 520051905 /nfs/dbraw/zinc/05/19/05/520051905.db2.gz IJUIQGJHHJVHKP-UHFFFAOYSA-N 0 0 396.553 3.840 50 30 GHEARN CCN(CC(=O)NC(C)C)CC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 ZINC000082086758 520319224 /nfs/dbraw/zinc/31/92/24/520319224.db2.gz PKEBZMOMINOJCJ-HXUWFJFHSA-N 0 0 395.503 3.840 50 30 GHEARN CCCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000002166212 520322822 /nfs/dbraw/zinc/32/28/22/520322822.db2.gz SFUAFTWKJKAXES-LDADJPATSA-N 0 0 397.294 3.550 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000059204602 520496777 /nfs/dbraw/zinc/49/67/77/520496777.db2.gz XLBJANHJIMHWPK-QGZVFWFLSA-N 0 0 390.823 3.779 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000001002769 520534658 /nfs/dbraw/zinc/53/46/58/520534658.db2.gz TYUXEDOZBNGPBT-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)cc2OC)C1=O ZINC000036258414 520539160 /nfs/dbraw/zinc/53/91/60/520539160.db2.gz ICIKOUCXODNLRA-GZTJUZNOSA-N 0 0 397.452 3.944 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927758 520558398 /nfs/dbraw/zinc/55/83/98/520558398.db2.gz KFYROUBZDOBMHR-SELCWUDQSA-N 0 0 380.400 3.817 50 30 GHEARN CC1=C(C(=O)OCCOC(C)C)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 ZINC000002816255 520821569 /nfs/dbraw/zinc/82/15/69/520821569.db2.gz DCWZAHRIRGCFSS-HXUWFJFHSA-N 0 0 387.451 3.762 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(F)cc1 ZINC000013403485 521520222 /nfs/dbraw/zinc/52/02/22/521520222.db2.gz JKBHHRRTFMRYHD-VFOOBRQFSA-N 0 0 389.427 3.945 50 30 GHEARN N#CC1(c2ccccc2)CCN(C(=O)c2cnc(Nc3ccccc3)nc2)CC1 ZINC000097654050 534577232 /nfs/dbraw/zinc/57/72/32/534577232.db2.gz YJHSUXWZVCYNEN-UHFFFAOYSA-N 0 0 383.455 3.918 50 30 GHEARN CC[C@H](C)c1ccc(S(=O)(=O)N/N=C(\C)c2ccc(O)c(OC)c2)cc1 ZINC000017076982 522042306 /nfs/dbraw/zinc/04/23/06/522042306.db2.gz FVQSBSUIEQESQA-XXACCHKKSA-N 0 0 376.478 3.617 50 30 GHEARN COC(=O)C1=C(Nc2ccc(F)cc2)SC(=Cc2cccc(C)c2O)C1=O ZINC000036257116 522895948 /nfs/dbraw/zinc/89/59/48/522895948.db2.gz VAIAUTXAYIUMTG-XNTDXEJSSA-N 0 0 385.416 3.993 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccc(OC)c1 ZINC000017180658 523277981 /nfs/dbraw/zinc/27/79/81/523277981.db2.gz FKQGQFISLVSVGU-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN COc1ccc(/C(C)=N/OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000005112193 523364996 /nfs/dbraw/zinc/36/49/96/523364996.db2.gz QRFNCSHKZFCAJA-YDZHTSKRSA-N 0 0 383.473 3.886 50 30 GHEARN COc1ccc(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c(OC)c1 ZINC000004426005 523444267 /nfs/dbraw/zinc/44/42/67/523444267.db2.gz WPJDMWGBZWCSCI-OEAKJJBVSA-N 0 0 377.448 3.860 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COc1ccc(-c2nnco2)cc1 ZINC000032666532 524035179 /nfs/dbraw/zinc/03/51/79/524035179.db2.gz NYLAJWBQEYWCIN-UDWIEESQSA-N 0 0 375.428 3.996 50 30 GHEARN Cc1ccc(C[C@@H]2SC(NN=Cc3ccccc3OC(C)C)=NC2=O)cc1 ZINC000006009265 524668579 /nfs/dbraw/zinc/66/85/79/524668579.db2.gz DIQACYUVBFUZRX-MEGCXXLRSA-N 0 0 381.501 3.946 50 30 GHEARN COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccccc1 ZINC000013136931 524854913 /nfs/dbraw/zinc/85/49/13/524854913.db2.gz GWNXDFDJFLUTRN-UHFFFAOYSA-N 0 0 377.400 3.772 50 30 GHEARN Cc1c(C)n(CC(C)C)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12 ZINC000009306681 525680942 /nfs/dbraw/zinc/68/09/42/525680942.db2.gz SIMRKRMKEGOVPE-AUEPDCJTSA-N 0 0 376.464 3.903 50 30 GHEARN COc1cccc(C2N=NC(=S)N2N=CC=Cc2ccccc2[N+](=O)[O-])c1 ZINC000002211710 525731571 /nfs/dbraw/zinc/73/15/71/525731571.db2.gz SWUHUYRLXRSVKW-CEGJKDKLSA-N 0 0 381.417 3.698 50 30 GHEARN C[C@@H](OC(=O)C(C)(C)Oc1ccc(F)cc1)C(=O)N(CCC#N)c1ccccc1 ZINC000032867635 525883255 /nfs/dbraw/zinc/88/32/55/525883255.db2.gz BJUFVGNPYHREIP-MRXNPFEDSA-N 0 0 398.434 3.862 50 30 GHEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)c1nnc(-c2cccs2)o1 ZINC000005470850 525894304 /nfs/dbraw/zinc/89/43/04/525894304.db2.gz IMUCITFEWPYGOF-LLVKDONJSA-N 0 0 382.401 3.568 50 30 GHEARN Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccccc2)cc1 ZINC000002662846 525898302 /nfs/dbraw/zinc/89/83/02/525898302.db2.gz NIVYVSMEIFYORZ-UHFFFAOYSA-N 0 0 391.500 3.707 50 30 GHEARN Cc1c2c(cc3c1OCN(C(C)C)C3)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000054313631 525932043 /nfs/dbraw/zinc/93/20/43/525932043.db2.gz IKNOHOSBAAMTNR-GXHLCREISA-N 0 0 379.412 3.900 50 30 GHEARN Cc1nnc(SCC(=O)N(CCC#N)c2ccccc2F)n1-c1ccccc1 ZINC000003452825 526378320 /nfs/dbraw/zinc/37/83/20/526378320.db2.gz QHFLWNMRLKKRRK-UHFFFAOYSA-N 0 0 395.463 3.754 50 30 GHEARN N#Cc1ccc(-c2csc(C3=C(N)N(Cc4cccc(F)c4)CC3=O)n2)cc1 ZINC000034769741 526582193 /nfs/dbraw/zinc/58/21/93/526582193.db2.gz TUOMRXZKSNKALR-UHFFFAOYSA-N 0 0 390.443 3.533 50 30 GHEARN Cc1nc(-c2cccc(NC(=O)CN(CCC#N)Cc3ccccn3)c2)cs1 ZINC000072308638 526587256 /nfs/dbraw/zinc/58/72/56/526587256.db2.gz ZNHKNIJRVZURAW-UHFFFAOYSA-N 0 0 391.500 3.868 50 30 GHEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NCCCC)nc2c1=O ZINC000072453558 527274185 /nfs/dbraw/zinc/27/41/85/527274185.db2.gz XPZZJMODMKUGNJ-UHFFFAOYSA-N 0 0 384.867 3.532 50 30 GHEARN CCCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1 ZINC000012792050 528531916 /nfs/dbraw/zinc/53/19/16/528531916.db2.gz XKTLGYAWPKHQRE-AWNIVKPZSA-N 0 0 375.515 3.993 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccc1 ZINC000078547248 528658894 /nfs/dbraw/zinc/65/88/94/528658894.db2.gz KEESQSHRFQWFBG-HXUWFJFHSA-N 0 0 395.455 3.700 50 30 GHEARN CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1 ZINC000014693146 560224566 /nfs/dbraw/zinc/22/45/66/560224566.db2.gz DOUKEKLEUAGITQ-SGAXEVNMSA-N 0 0 389.879 3.873 50 30 biogenic,in-vitro GHEARN CCc1cccc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)c1 ZINC000046130735 570211639 /nfs/dbraw/zinc/21/16/39/570211639.db2.gz IRKWUIPEVBRXNV-NRFANRHFSA-N 0 0 394.519 3.692 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(OC)cc2)cc1 ZINC000046130913 570211668 /nfs/dbraw/zinc/21/16/68/570211668.db2.gz KAUYHBSSWKEMIT-FQEVSTJZSA-N 0 0 381.476 3.635 50 30 GHEARN Cc1cccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000709900 570219390 /nfs/dbraw/zinc/21/93/90/570219390.db2.gz LNGGVOLRPROADS-DYESRHJHSA-N 0 0 381.472 3.685 50 30 biogenic GHEARN COc1cc(C#N)ccc1OCc1nnc(-c2ccc(Br)o2)o1 ZINC000013984721 570232071 /nfs/dbraw/zinc/23/20/71/570232071.db2.gz CRCCVWOBZUNXRY-UHFFFAOYSA-N 0 0 376.166 3.551 50 30 GHEARN C=CCn1c(CN(C)Cc2ccncc2)nnc1SCc1cccc(F)c1 ZINC000015071283 570246122 /nfs/dbraw/zinc/24/61/22/570246122.db2.gz RDYWILGPCBUFJS-UHFFFAOYSA-N 0 0 383.496 3.923 50 30 GHEARN C=CCN(C(=O)c1nn(-c2ccccc2)nc1C)c1nc2c(s1)CCCC2 ZINC000015968923 570249277 /nfs/dbraw/zinc/24/92/77/570249277.db2.gz RWJGYUSFAUFKRU-UHFFFAOYSA-N 0 0 379.489 3.744 50 30 GHEARN C=CCN(Cc1ccc(Br)s1)Cc1nc2ccccc2c(=O)[nH]1 ZINC000023762161 570301065 /nfs/dbraw/zinc/30/10/65/570301065.db2.gz RKHBBFLKVDXGMT-UHFFFAOYSA-N 0 0 390.306 3.935 50 30 GHEARN CC(=O)c1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CCC3)cc1 ZINC000012322691 570313964 /nfs/dbraw/zinc/31/39/64/570313964.db2.gz NZFLTGYMOZIXTH-UHFFFAOYSA-N 0 0 377.444 3.785 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C/c3ccccc3[N+](=O)[O-])cc2F)CC1 ZINC000007586386 570326699 /nfs/dbraw/zinc/32/66/99/570326699.db2.gz HFVGOMFXDMMYMX-CSKARUKUSA-N 0 0 383.423 3.772 50 30 GHEARN N#Cc1ccc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000023731822 570330613 /nfs/dbraw/zinc/33/06/13/570330613.db2.gz CRMSRZHLJCRLQF-UHFFFAOYSA-N 0 0 389.377 3.932 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccccc2)cc1OC ZINC000004888291 570356030 /nfs/dbraw/zinc/35/60/30/570356030.db2.gz XLWDNLAYNZMBRQ-LZKUZYFISA-N 0 0 383.473 3.558 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)c1 ZINC000004170793 570360878 /nfs/dbraw/zinc/36/08/78/570360878.db2.gz QVPVPQXVRXVGDH-FQEVSTJZSA-N 0 0 383.488 3.789 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000004334931 570369010 /nfs/dbraw/zinc/36/90/10/570369010.db2.gz NIUONLSOPSMFIL-CYBMUJFWSA-N 0 0 398.444 3.954 50 30 GHEARN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435961 570375150 /nfs/dbraw/zinc/37/51/50/570375150.db2.gz ACFMAPKNFKWXQC-ORAYPTAESA-N 0 0 378.457 3.764 50 30 GHEARN CC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004952275 570381180 /nfs/dbraw/zinc/38/11/80/570381180.db2.gz HEQLQHNMWPJCQT-FDJFIASXSA-N 0 0 397.500 3.948 50 30 GHEARN N#Cc1ccc(-c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1 ZINC000006409300 570406488 /nfs/dbraw/zinc/40/64/88/570406488.db2.gz WTCLFVGIWFWBCT-UHFFFAOYSA-N 0 0 386.407 3.649 50 30 GHEARN Cc1ccc(C)n1-c1sccc1C(=O)OCC(=O)N(CC#N)c1ccccc1 ZINC000025113436 570406670 /nfs/dbraw/zinc/40/66/70/570406670.db2.gz MZUWSUIKQNMMRA-UHFFFAOYSA-N 0 0 393.468 3.869 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)cc1OC ZINC000004915327 570417828 /nfs/dbraw/zinc/41/78/28/570417828.db2.gz SQWCXXINEAFUAB-GOEBONIOSA-N 0 0 395.430 3.847 50 30 GHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000038653573 570433430 /nfs/dbraw/zinc/43/34/30/570433430.db2.gz QXOKQDZWVDSJGI-UHFFFAOYSA-N 0 0 380.467 3.865 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005408971 570438455 /nfs/dbraw/zinc/43/84/55/570438455.db2.gz CCIDWYOPTCCWDO-ACJLOTCBSA-N 0 0 385.847 3.608 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000005800510 570457429 /nfs/dbraw/zinc/45/74/29/570457429.db2.gz NASQGOYJLMVCPQ-LJQANCHMSA-N 0 0 390.395 3.775 50 30 GHEARN COc1ccccc1[C@@H]1c2c(=O)[nH]c(SC)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000005864587 570459831 /nfs/dbraw/zinc/45/98/31/570459831.db2.gz JKOKAELQVQPKOA-HNNXBMFYSA-N 0 0 397.500 3.701 50 30 GHEARN Cc1cccc([N-]C(NC(=O)c2cccc(F)c2)(C(F)(F)F)C(F)(F)F)[nH+]1 ZINC000006089052 570466126 /nfs/dbraw/zinc/46/61/26/570466126.db2.gz QTCWVRSANLPEFL-UHFFFAOYSA-N 0 0 395.278 3.614 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O ZINC000006537966 570470555 /nfs/dbraw/zinc/47/05/55/570470555.db2.gz LUVFQDIGAWXTIZ-UHFFFAOYSA-N 0 0 392.484 3.655 50 30 GHEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C ZINC000011052189 570478234 /nfs/dbraw/zinc/47/82/34/570478234.db2.gz PGSNLPWQXDOPNY-ZDUSSCGKSA-N 0 0 398.488 3.588 50 30 GHEARN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCc3ccccn3)[nH]2)cc1 ZINC000006869643 570497587 /nfs/dbraw/zinc/49/75/87/570497587.db2.gz DSLGWMYUNBIDFI-FYJGNVAPSA-N 0 0 381.509 3.784 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000004602347 570497958 /nfs/dbraw/zinc/49/79/58/570497958.db2.gz NYCCWZDLNQJJTK-FQEVSTJZSA-N 0 0 378.428 3.623 50 30 GHEARN CCSCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)cc1 ZINC000079019129 570510672 /nfs/dbraw/zinc/51/06/72/570510672.db2.gz YAKANWVKTIJIJO-QGZVFWFLSA-N 0 0 389.521 3.525 50 30 GHEARN CCCCCNC(=O)c1c(N)n(N=Cc2ccco2)c2nc3ccccc3nc21 ZINC000004326175 570567221 /nfs/dbraw/zinc/56/72/21/570567221.db2.gz UODHFNHKERORJI-UHFFFAOYSA-N 0 0 390.447 3.562 50 30 GHEARN CC(C)[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccc2c(c1)OCCCO2 ZINC000006790020 570595807 /nfs/dbraw/zinc/59/58/07/570595807.db2.gz HVENVPXVUFNKRR-JOCHJYFZSA-N 0 0 380.444 3.612 50 30 GHEARN C=CCn1c(C)cc(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1C ZINC000003317600 570602829 /nfs/dbraw/zinc/60/28/29/570602829.db2.gz DAJHBLFNUABDDY-UHFFFAOYSA-N 0 0 380.469 3.836 50 30 GHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\C=C\c1ccccc1OC)C2=O ZINC000006852765 570649459 /nfs/dbraw/zinc/64/94/59/570649459.db2.gz PUMCGWKIDDDTMY-HYKUDODISA-N 0 0 380.396 3.808 50 30 biogenic GHEARN Cc1ccccc1NC(=O)CSc1nnc(COc2ccc(C#N)cc2)o1 ZINC000000852479 570663328 /nfs/dbraw/zinc/66/33/28/570663328.db2.gz SOPGQNYBKGQFFA-UHFFFAOYSA-N 0 0 380.429 3.560 50 30 GHEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1ccc(Cl)cc1Cl ZINC000005626213 570675169 /nfs/dbraw/zinc/67/51/69/570675169.db2.gz FVNBBCZSWFKSGW-CNHKJKLMSA-N 0 0 379.276 3.635 50 30 GHEARN COc1ccc(CCn2c(C)cc(-c3cn4c(C#N)c(C#N)nc4[nH]3)c2C)cc1 ZINC000006908725 570698734 /nfs/dbraw/zinc/69/87/34/570698734.db2.gz ZEALUBGNKMAMCH-UHFFFAOYSA-N 0 0 384.443 3.742 50 30 GHEARN O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(I)o1 ZINC000006927236 570708416 /nfs/dbraw/zinc/70/84/16/570708416.db2.gz GEUUNJIJYSSUEA-DHZHZOJOSA-N 0 0 396.209 3.776 50 30 GHEARN Cc1ccccc1NC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000032643278 570720781 /nfs/dbraw/zinc/72/07/81/570720781.db2.gz VLADOLKNQLIZRI-UHFFFAOYSA-N 0 0 376.416 3.970 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@H](c1cccs1)c1ccccc1 ZINC000007017388 570741829 /nfs/dbraw/zinc/74/18/29/570741829.db2.gz BWOYGKQFNQUJDE-NRFANRHFSA-N 0 0 378.453 3.913 50 30 GHEARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000001078814 570749135 /nfs/dbraw/zinc/74/91/35/570749135.db2.gz MYKGUTRRAMZEED-LJQANCHMSA-N 0 0 376.485 3.607 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005860913 570798076 /nfs/dbraw/zinc/79/80/76/570798076.db2.gz IKVYQRNKBQWKEF-HNNXBMFYSA-N 0 0 396.516 3.866 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864485 570798814 /nfs/dbraw/zinc/79/88/14/570798814.db2.gz WEEJEADAYPXFQV-OAHLLOKOSA-N 0 0 394.500 3.644 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)s1)C1=C(CCCC1=O)N2 ZINC000005887159 570800419 /nfs/dbraw/zinc/80/04/19/570800419.db2.gz JWDKBGSAKYAIQX-HNNXBMFYSA-N 0 0 385.514 3.982 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005883953 570800922 /nfs/dbraw/zinc/80/09/22/570800922.db2.gz PKWBHVGKEAFMGP-IBGZPJMESA-N 0 0 385.423 3.876 50 30 GHEARN CC/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000005914791 570803643 /nfs/dbraw/zinc/80/36/43/570803643.db2.gz QWKGJBZFEVUGON-FBMGVBCBSA-N 0 0 397.294 3.550 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000005923708 570804445 /nfs/dbraw/zinc/80/44/45/570804445.db2.gz GTXFOYSTBCPRLO-MRXNPFEDSA-N 0 0 397.500 3.845 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1)C1=C(CCCC1=O)N2 ZINC000005923955 570804600 /nfs/dbraw/zinc/80/46/00/570804600.db2.gz GTXFOYSTBCPRLO-INIZCTEOSA-N 0 0 397.500 3.845 50 30 GHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005931429 570805019 /nfs/dbraw/zinc/80/50/19/570805019.db2.gz VCJHGHDMRXMNPP-NHYWBVRUSA-N 0 0 382.489 3.620 50 30 GHEARN CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005931331 570805042 /nfs/dbraw/zinc/80/50/42/570805042.db2.gz ZGOMWVPFIFNXRE-IAQYHMDHSA-N 0 0 382.489 3.620 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000032787256 570810032 /nfs/dbraw/zinc/81/00/32/570810032.db2.gz ODLZKVGAEMMNFW-UHFFFAOYSA-N 0 0 385.518 3.551 50 30 GHEARN COC(=O)Cn1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c2ccccc21 ZINC000005695448 570813151 /nfs/dbraw/zinc/81/31/51/570813151.db2.gz OBXZLTZXYSTFAW-WOJGMQOQSA-N 0 0 391.452 3.706 50 30 GHEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n[nH]1 ZINC000006008257 570813183 /nfs/dbraw/zinc/81/31/83/570813183.db2.gz MGMXKPCBIBNPNE-NSHDSACASA-N 0 0 389.550 3.928 50 30 GHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CN2CCc3ccccc3C2)c1C#N ZINC000012485835 570821484 /nfs/dbraw/zinc/82/14/84/570821484.db2.gz IAWCIVNDQKZNAS-UHFFFAOYSA-N 0 0 384.483 3.963 50 30 GHEARN CCN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N/c1ccc(C(=O)OC)cc1 ZINC000004680418 570826493 /nfs/dbraw/zinc/82/64/93/570826493.db2.gz QBXLWQVXUSJMQI-UCEMORSKSA-N 0 0 382.441 3.803 50 30 GHEARN Cc1ccc(CN2C(=O)[C@](O)(CC(=O)C=Cc3ccco3)c3ccccc32)cc1 ZINC000004525633 570842973 /nfs/dbraw/zinc/84/29/73/570842973.db2.gz GORCEZFKALAXDU-BYUVYSIJSA-N 0 0 387.435 3.995 50 30 GHEARN CCOc1ccc(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)c([N+](=O)[O-])c1 ZINC000004714259 570858809 /nfs/dbraw/zinc/85/88/09/570858809.db2.gz RDUYWCUSUSAGTA-UHFFFAOYSA-N 0 0 394.199 3.697 50 30 GHEARN CCOC(=O)c1cc(C#N)c(SCCC(=O)N2CCc3ccccc32)nc1C ZINC000032871157 570870158 /nfs/dbraw/zinc/87/01/58/570870158.db2.gz RQOVSXDYBNGDGE-UHFFFAOYSA-N 0 0 395.484 3.510 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1cccc(NCc2ccccc2C#N)c1 ZINC000032891475 570888926 /nfs/dbraw/zinc/88/89/26/570888926.db2.gz ZYXGBUPDCMVWSM-UHFFFAOYSA-N 0 0 377.469 3.995 50 30 GHEARN Cc1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c1C ZINC000004570352 570892565 /nfs/dbraw/zinc/89/25/65/570892565.db2.gz RMUPGDNJDBDMNB-UHFFFAOYSA-N 0 0 382.894 3.693 50 30 GHEARN Cc1nc(-c2ccc(CCNC(=O)COc3ccc(C#N)cc3)cc2)cs1 ZINC000012621049 570899076 /nfs/dbraw/zinc/89/90/76/570899076.db2.gz ZCIJRBCXUNQBKL-UHFFFAOYSA-N 0 0 377.469 3.728 50 30 GHEARN CCOC(=O)c1ccc(C[C@@H]2S/C(=N/c3ccc(C)c(C)c3)NC2=O)cc1 ZINC000016713133 570931591 /nfs/dbraw/zinc/93/15/91/570931591.db2.gz QRUDRDIJGNUXGO-SFHVURJKSA-N 0 0 382.485 3.942 50 30 GHEARN CC[C@@]12OC(=N)[C@@](C#N)([C@H]1C)C(C#N)(C#N)[C@H](c1ccc(Br)cc1)O2 ZINC000252383375 570955056 /nfs/dbraw/zinc/95/50/56/570955056.db2.gz PJDMWSIYHHJOAQ-VUYXQBRFSA-N 0 0 399.248 3.814 50 30 GHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2)cc1Br ZINC000252429468 570955608 /nfs/dbraw/zinc/95/56/08/570955608.db2.gz RVWKGDGMFLTYJH-UHFFFAOYSA-N 0 0 389.278 3.887 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC ZINC000019138293 570958970 /nfs/dbraw/zinc/95/89/70/570958970.db2.gz INJHGNGUYPDJMO-HXUWFJFHSA-N 0 0 393.439 3.777 50 30 GHEARN CCOc1cc(C=NNC(N)=S)ccc1OCc1c(F)cccc1Cl ZINC000252477532 570965723 /nfs/dbraw/zinc/96/57/23/570965723.db2.gz QBHGMABXJXDVBP-UHFFFAOYSA-N 0 0 381.860 3.624 50 30 GHEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)N(C)C2CCCCC2)c(Cl)c1 ZINC000252512359 570982162 /nfs/dbraw/zinc/98/21/62/570982162.db2.gz POUKNNLLOZCODR-UHFFFAOYSA-N 0 0 379.888 3.689 50 30 GHEARN CCO/C=N/n1c(Cc2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000004785569 570989454 /nfs/dbraw/zinc/98/94/54/570989454.db2.gz VODIIZRYKHJQQP-LPYMAVHISA-N 0 0 397.500 3.728 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnc(N3CCCC3)n2C2CC2)c1C ZINC000011376886 570994758 /nfs/dbraw/zinc/99/47/58/570994758.db2.gz VRDQDVHONBANNU-UHFFFAOYSA-N 0 0 385.537 3.793 50 30 GHEARN O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1Br ZINC000001424976 570999894 /nfs/dbraw/zinc/99/98/94/570999894.db2.gz RUUUAMSXXCEPOE-XDHOZWIPSA-N 0 0 390.237 3.945 50 30 GHEARN CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)s1 ZINC000065403961 571000742 /nfs/dbraw/zinc/00/07/42/571000742.db2.gz KITCXBPODHPGAJ-HNNXBMFYSA-N 0 0 377.469 3.735 50 30 GHEARN Cc1ccc(C(=O)N/C(=N/c2cccc(F)c2)NCc2ccncc2)cc1F ZINC000045940068 571001292 /nfs/dbraw/zinc/00/12/92/571001292.db2.gz NZODLMORNLMPAX-UHFFFAOYSA-N 0 0 380.398 3.876 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CSc1c(Cl)cccc1Cl ZINC000007778704 571036416 /nfs/dbraw/zinc/03/64/16/571036416.db2.gz USRHCCBANCLOBM-MRXNPFEDSA-N 0 0 389.304 3.683 50 30 GHEARN Cc1cc(C)c(CN=Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)c1 ZINC000254867322 844272651 /nfs/dbraw/zinc/27/26/51/844272651.db2.gz FVQUKQPOBBZRMZ-UHFFFAOYSA-N 0 0 386.521 3.627 50 30 GHEARN COc1cccc(OCCn2c(C)c(/C=N/n3cnnc3)c3ccccc32)c1 ZINC000005102297 843526963 /nfs/dbraw/zinc/52/69/63/843526963.db2.gz KPSORQUNWGSRHJ-ZMOGYAJESA-N 0 0 375.432 3.511 50 30 GHEARN C#CCOc1cc(C(=O)Nc2ccccc2OC[C@H]2CCCO2)ccc1OC ZINC000820375111 861962525 /nfs/dbraw/zinc/96/25/25/861962525.db2.gz GPSYRIWOCHSOFZ-QGZVFWFLSA-N 0 0 381.428 3.517 50 30 GHEARN O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCCSC1=Nc1ccccc1 ZINC000254735086 853681486 /nfs/dbraw/zinc/68/14/86/853681486.db2.gz SZIZCSMXQQNAEW-UHFFFAOYSA-N 0 0 393.468 3.607 50 30 GHEARN CCOc1ccc2cc(/C=N/N3C(=O)[C@@H]4C=CC=C[C@H]4N=C3C)c(Cl)nc2c1 ZINC000004031493 862726624 /nfs/dbraw/zinc/72/66/24/862726624.db2.gz XFXHYVCAKLRVTI-QXJZZENKSA-N 0 0 394.862 3.992 50 30 GHEARN C=CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000004033554 862728154 /nfs/dbraw/zinc/72/81/54/862728154.db2.gz SDUHAGJQEKWFHM-HNNXBMFYSA-N 0 0 377.444 3.760 50 30 GHEARN CC(C)n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008187020 856044901 /nfs/dbraw/zinc/04/49/01/856044901.db2.gz QVAYNQMAAVUKHX-LLVKDONJSA-N 0 0 390.538 3.575 50 30 GHEARN Cc1cc(C(=O)COC(=O)COc2ccc(C#N)cc2)c(C)n1CCC(C)C ZINC000008942873 856666342 /nfs/dbraw/zinc/66/63/42/856666342.db2.gz DSHVPSBQHSEBRU-UHFFFAOYSA-N 0 0 382.460 3.828 50 30 GHEARN CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1)C[C@H](C)C#N ZINC000040158310 856689682 /nfs/dbraw/zinc/68/96/82/856689682.db2.gz DNMIXBAOKYPPHQ-XLIONFOSSA-N 0 0 378.476 3.747 50 30 GHEARN COc1ccc(CCN2C(=O)[C@H](C)S[C@@H]2c2ccc(C#N)cc2)cc1OC ZINC000006787370 856717095 /nfs/dbraw/zinc/71/70/95/856717095.db2.gz FDRNCJLAPYPXPM-LHSJRXKWSA-N 0 0 382.485 3.781 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000009110441 856793527 /nfs/dbraw/zinc/79/35/27/856793527.db2.gz RILIGZFBHDHGEB-HXUWFJFHSA-N 0 0 393.439 3.777 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1 ZINC000009255709 857022698 /nfs/dbraw/zinc/02/26/98/857022698.db2.gz GDTQMQGFAJMDDE-UHFFFAOYSA-N 0 0 399.903 3.835 50 30 GHEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000041258052 857194821 /nfs/dbraw/zinc/19/48/21/857194821.db2.gz HMBYXUMFZUEWQB-WWFGTJDESA-N 0 0 381.495 3.751 50 30 GHEARN CCc1cc2c(cc1S(=O)(=O)Nc1ccc(C#N)cc1)[nH]c1c2C(=O)CCC1 ZINC000009685939 857305623 /nfs/dbraw/zinc/30/56/23/857305623.db2.gz UIWXTORQFZKYNT-UHFFFAOYSA-N 0 0 393.468 3.922 50 30 GHEARN Cn1ncc(-c2nn3c(ncc(C#N)c3C(F)(F)F)c2Cl)c1C(F)(F)F ZINC000008873144 857337280 /nfs/dbraw/zinc/33/72/80/857337280.db2.gz HTPKKXKQXUJIDJ-UHFFFAOYSA-N 0 0 394.666 3.692 50 30 GHEARN Cc1cccc2oc(CCNC(=O)[C@H](Oc3ccccc3C#N)C(C)C)nc21 ZINC000225426404 858275425 /nfs/dbraw/zinc/27/54/25/858275425.db2.gz NAIOQSWRJIQUMR-OAQYLSRUSA-N 0 0 377.444 3.770 50 30 GHEARN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3nnn(C(C)(C)C)n3)sc2C1 ZINC000598801666 859678128 /nfs/dbraw/zinc/67/81/28/859678128.db2.gz NFACPLYQOSMXCH-NSHDSACASA-N 0 0 386.525 3.765 50 30 GHEARN CN=c1scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1 ZINC000606348134 859834556 /nfs/dbraw/zinc/83/45/56/859834556.db2.gz HYRRFLKWLZUUPI-UHFFFAOYSA-N 0 0 375.400 3.936 50 30 GHEARN Oc1ccc(-c2csc(=NCC(F)(F)F)n2N=Cc2ccccc2)c(O)c1 ZINC000606442534 859836483 /nfs/dbraw/zinc/83/64/83/859836483.db2.gz YYOZUUKPTWMCJW-UHFFFAOYSA-N 0 0 393.390 3.973 50 30 GHEARN C=CCN1C(=O)N(c2cc(C(=O)NCC)ccc2C)C(=O)[C@H]1Cc1ccccc1 ZINC000328595333 860184600 /nfs/dbraw/zinc/18/46/00/860184600.db2.gz RLAJKSXSRGOERY-HXUWFJFHSA-N 0 0 391.471 3.885 50 30 GHEARN O=C(CCn1cc([N+](=O)[O-])cn1)OCC#Cc1ccc(Oc2ccccc2)cc1 ZINC000095979715 860731786 /nfs/dbraw/zinc/73/17/86/860731786.db2.gz NTZUDJIOQFWVFV-UHFFFAOYSA-N 0 0 391.383 3.569 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@H](C)S(=O)(=O)CC)CC1=O ZINC000104529378 864886213 /nfs/dbraw/zinc/88/62/13/864886213.db2.gz GLOKEOJMCXNRJB-NEYXOUITSA-N 0 0 391.917 3.526 50 30 GHEARN CC[C@@H](C)N1CC(=O)C(c2nc(-c3ccc(N4CCCC4)cc3)cs2)=C1N ZINC000034770094 865817767 /nfs/dbraw/zinc/81/77/67/865817767.db2.gz YREKFJZRWAKEKC-CQSZACIVSA-N 0 0 382.533 3.721 50 30 GHEARN CCOc1ccc(S(=O)(=O)NN=C(CC)c2ccc(OC(F)F)cc2)cc1 ZINC000263629056 871215801 /nfs/dbraw/zinc/21/58/01/871215801.db2.gz QXVZAKDGMMHKNL-UHFFFAOYSA-N 0 0 398.431 3.779 50 30 GHEARN CCCCC(=O)ON=C1CCCc2c1sc1nc3n(c(=O)c21)CCCCC3 ZINC000252631497 883783614 /nfs/dbraw/zinc/78/36/14/883783614.db2.gz VLJNMWLUAIMCLF-UHFFFAOYSA-N 0 0 387.505 3.958 50 30 GHEARN Cc1ccc(C(=N)NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000005257007 902034514 /nfs/dbraw/zinc/03/45/14/902034514.db2.gz RKTGZRYYOFSXSA-UHFFFAOYSA-N 0 0 377.469 3.536 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCCC[C@H]2CCc2ccccn2)c1 ZINC000952975290 904655052 /nfs/dbraw/zinc/65/50/52/904655052.db2.gz SUBWOGUDMHGNOY-QFIPXVFZSA-N 0 0 376.500 3.832 50 30 GHEARN Cn1c(CCCNC(=O)CC2=C(c3ccccc3)CCC2=O)nc2ccccc21 ZINC000952987046 904672736 /nfs/dbraw/zinc/67/27/36/904672736.db2.gz IUZJXPVJCGBDPL-UHFFFAOYSA-N 0 0 387.483 3.829 50 30 GHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccccc2OC(F)(F)F)cc1 ZINC000096930369 915214853 /nfs/dbraw/zinc/21/48/53/915214853.db2.gz UGTQBARIWUPSQV-XFXZXTDPSA-N 0 0 399.390 3.732 50 30 GHEARN COc1cc(C=NN2CC(c3ccccc3)=NC2=S)cc(OC)c1OC(C)=O ZINC000254397507 916641807 /nfs/dbraw/zinc/64/18/07/916641807.db2.gz FYZSGFVHARSWJC-UHFFFAOYSA-N 0 0 397.456 3.664 50 30 GHEARN COc1ccc(CN=Nc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)cc1 ZINC000254906173 917195710 /nfs/dbraw/zinc/19/57/10/917195710.db2.gz QFEOUJLZRCXVPB-UHFFFAOYSA-N 0 0 395.488 3.829 50 30 GHEARN CCOc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Cl)c1OC ZINC000007333696 919086231 /nfs/dbraw/zinc/08/62/31/919086231.db2.gz QJDKTDVQDWNPKI-GQCTYLIASA-N 0 0 387.819 3.974 50 30 GHEARN Cc1[nH]c2ccccc2c1C1=CCN(C(=O)C(=O)Nc2ccc(C#N)cc2)CC1 ZINC000068332204 926363002 /nfs/dbraw/zinc/36/30/02/926363002.db2.gz KYKXCXPHQCQISD-UHFFFAOYSA-N 0 0 384.439 3.602 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(C)=O ZINC000036122137 934711772 /nfs/dbraw/zinc/71/17/72/934711772.db2.gz ZXDLKHNKBZCALJ-IBGZPJMESA-N 0 0 398.528 3.596 50 30 GHEARN COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000019227874 210232935 /nfs/dbraw/zinc/23/29/35/210232935.db2.gz WWOWOADVUMWKES-FQEVSTJZSA-N 0 0 399.487 3.956 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3ccc([N+](=O)[O-])cc3)C12 ZINC000018197362 210217161 /nfs/dbraw/zinc/21/71/61/210217161.db2.gz KKCYZGXWRJZQED-KZULUSFZSA-N 0 0 393.428 3.664 50 30 GHEARN COc1cc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)ccc1O ZINC000018197161 210216542 /nfs/dbraw/zinc/21/65/42/210216542.db2.gz ASEABEDBELASOP-OAQYLSRUSA-N 0 0 381.428 3.983 50 30 GHEARN COc1ccc(OC)c(-c2c3c(C)nn(-c4ccccc4)c3[nH]c(=O)c2C#N)c1 ZINC000013814637 210091358 /nfs/dbraw/zinc/09/13/58/210091358.db2.gz DDKKFTORUFXAHP-UHFFFAOYSA-N 0 0 386.411 3.578 50 30 GHEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n1 ZINC000007188190 209723772 /nfs/dbraw/zinc/72/37/72/209723772.db2.gz XUVKAZNSDJIFKY-AWEZNQCLSA-N 0 0 394.500 3.815 50 30 GHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccccc2)c2c(c1=O)CCCC2 ZINC000006767360 209682590 /nfs/dbraw/zinc/68/25/90/209682590.db2.gz HKABJBZNZXDQNG-MRXNPFEDSA-N 0 0 398.466 3.860 50 30 GHEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(C)C ZINC000005147199 209573835 /nfs/dbraw/zinc/57/38/35/209573835.db2.gz LSGUUHFEMBPQSG-IBGZPJMESA-N 0 0 382.464 3.732 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2F)cc1OC ZINC000004915311 209544347 /nfs/dbraw/zinc/54/43/47/209544347.db2.gz SQWCXXINEAFUAB-HOCLYGCPSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(/C=C/C(=O)c2cc3cccc(OC)c3oc2=O)c(OC)c1OC ZINC000004598222 209501076 /nfs/dbraw/zinc/50/10/76/209501076.db2.gz CGVKXFCBOGHRMM-CSKARUKUSA-N 0 0 396.395 3.724 50 30 biogenic GHEARN COc1cccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1 ZINC000004559797 209497107 /nfs/dbraw/zinc/49/71/07/209497107.db2.gz ARBSZMHHOXMXRK-UHFFFAOYSA-N 0 0 395.484 3.848 50 30 GHEARN O=C1c2ccccc2C(=O)C(n2nnc3ccccc32)=C1Nc1cccc(O)c1 ZINC000004311632 209479141 /nfs/dbraw/zinc/47/91/41/209479141.db2.gz FRIVZYDDFGIBKM-NMWGTECJSA-N 0 0 382.379 3.990 50 30 GHEARN CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2sccc2C#N)c1C ZINC000003288323 209420120 /nfs/dbraw/zinc/42/01/20/209420120.db2.gz CRJLIHLORMYLFG-UHFFFAOYSA-N 0 0 379.441 3.834 50 30 GHEARN O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Sc1nc2ccccc2s1 ZINC000003094711 209411997 /nfs/dbraw/zinc/41/19/97/209411997.db2.gz VSSKTYUWPCSCEB-UFWORHAWSA-N 0 0 382.430 3.829 50 30 GHEARN CC(C)Oc1c(I)cc(Br)cc1/C=N/O ZINC000002762637 209382373 /nfs/dbraw/zinc/38/23/73/209382373.db2.gz LBCHUJFQKJSFDJ-WLRTZDKTSA-N 0 0 384.011 3.649 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccccc2)c(OC)c1 ZINC000002361302 209358297 /nfs/dbraw/zinc/35/82/97/209358297.db2.gz OIFAFPJRNRZXHY-PYUKZKILSA-N 0 0 383.473 3.558 50 30 GHEARN C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O ZINC000002306799 209355714 /nfs/dbraw/zinc/35/57/14/209355714.db2.gz XOUWMMDJOYRBEO-LBPRGKRZSA-N 0 0 393.468 3.512 50 30 aggregator GHEARN COc1cccc(C(=O)NC(=Nc2nc(C)cc(C)n2)Nc2ccccc2)c1 ZINC000002230277 209351725 /nfs/dbraw/zinc/35/17/25/209351725.db2.gz GRXYNPIMDLTNKV-UHFFFAOYSA-N 0 0 375.432 3.632 50 30 GHEARN O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)C(F)(F)C(F)(F)F ZINC000002070421 209345102 /nfs/dbraw/zinc/34/51/02/209345102.db2.gz SCZRYJZIBUJGRL-UHFFFAOYSA-N 0 0 391.224 3.976 50 30 GHEARN Fc1ccc(COc2ccc(Br)cc2/C=N/n2cnnc2)cc1 ZINC000001185236 209311842 /nfs/dbraw/zinc/31/18/42/209311842.db2.gz NELJKLNSRRIRPK-ODCIPOBUSA-N 0 0 375.201 3.641 50 30 GHEARN COc1c(Cl)cc(Cl)cc1/C=N/n1c(C)nnc1-n1nc(C)cc1C ZINC000001117846 209302336 /nfs/dbraw/zinc/30/23/36/209302336.db2.gz SSJGXYPYGWBNKP-UFWORHAWSA-N 0 0 379.251 3.587 50 30 GHEARN CSc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000001087982 209299356 /nfs/dbraw/zinc/29/93/56/209299356.db2.gz VPEGXXRVCZUOFG-QGZVFWFLSA-N 0 0 383.521 3.724 50 30 GHEARN COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccccc1 ZINC000001080002 209298149 /nfs/dbraw/zinc/29/81/49/209298149.db2.gz WHEMSCCUAMVRDZ-DYESRHJHSA-N 0 0 381.428 3.545 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(F)cc1 ZINC000001010103 209288745 /nfs/dbraw/zinc/28/87/45/209288745.db2.gz XKTPRPYCGZPPHS-BEFAXECRSA-N 0 0 393.414 3.684 50 30 GHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000006167228 209232995 /nfs/dbraw/zinc/23/29/95/209232995.db2.gz HYMDHKMEHHDYTB-LPXFMOJISA-N 0 0 398.411 3.569 50 30 biogenic GHEARN C=CCOC(=O)COc1ccc2c(C)c(-c3ccc(OC)cc3)c(=O)oc2c1 ZINC000004340106 209232202 /nfs/dbraw/zinc/23/22/02/209232202.db2.gz UDVMGXRICNZHCQ-UHFFFAOYSA-N 0 0 380.396 3.885 50 30 biogenic GHEARN O=C(Nc1cccc(C#Cc2cccs2)c1)c1cccc(N2CCNC2=O)c1 ZINC000032926198 209180253 /nfs/dbraw/zinc/18/02/53/209180253.db2.gz DLRYOISEDVQNLO-UHFFFAOYSA-N 0 0 387.464 3.930 50 30 GHEARN C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cccnc1 ZINC000018405646 209173376 /nfs/dbraw/zinc/17/33/76/209173376.db2.gz PNWYENKGPQSKNX-ZDUSSCGKSA-N 0 0 390.472 3.616 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)c3ccccc3F)n2)n[nH]c1=S ZINC000012900334 209164866 /nfs/dbraw/zinc/16/48/66/209164866.db2.gz NOWXVDBBMQNJRS-UHFFFAOYSA-N 0 0 375.454 3.565 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)c3cc(F)cc(F)c3)n2)n[nH]c1=S ZINC000012825671 209164767 /nfs/dbraw/zinc/16/47/67/209164767.db2.gz MFZWXTNCMCHXOD-UHFFFAOYSA-N 0 0 393.444 3.704 50 30 GHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1OC ZINC000008869656 209161716 /nfs/dbraw/zinc/16/17/16/209161716.db2.gz YVABMNCTUVWZIX-HXUWFJFHSA-N 0 0 391.423 3.850 50 30 GHEARN C=CCn1c(S[C@H](C(N)=O)c2ccccc2)nc2cc(Cl)ccc2c1=O ZINC000008719599 209161046 /nfs/dbraw/zinc/16/10/46/209161046.db2.gz RLVWKQMXIQUNDW-INIZCTEOSA-N 0 0 385.876 3.555 50 30 GHEARN C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCCOC)=C1C ZINC000007551019 209152559 /nfs/dbraw/zinc/15/25/59/209152559.db2.gz IZPUKXNSSYVVTG-MRXNPFEDSA-N 0 0 399.274 3.709 50 30 GHEARN C=CCOc1cccc2c1cc(C(=O)N1CCC(C(=O)OCC)CC1)n2CC ZINC000006724435 209141694 /nfs/dbraw/zinc/14/16/94/209141694.db2.gz OPIFFBDGJGIUKX-UHFFFAOYSA-N 0 0 384.476 3.641 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005079576 209140768 /nfs/dbraw/zinc/14/07/68/209140768.db2.gz ZZTZREOFIYHOCK-YHVDPYDOSA-N 0 0 376.412 3.707 50 30 GHEARN C=CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C2 ZINC000004911879 209139552 /nfs/dbraw/zinc/13/95/52/209139552.db2.gz UWKSOACRIMXRFX-CYBMUJFWSA-N 0 0 399.443 3.604 50 30 GHEARN C=CCn1c(SCC(=O)N(C)C)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000002889092 211518855 /nfs/dbraw/zinc/51/88/55/211518855.db2.gz SKALFHOPAOTFAZ-UHFFFAOYSA-N 0 0 399.541 3.800 50 30 GHEARN COc1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1 ZINC000000917536 211496597 /nfs/dbraw/zinc/49/65/97/211496597.db2.gz GURLUKOEEYGXGX-UHFFFAOYSA-N 0 0 379.441 3.854 50 30 GHEARN CCN(c1ccc(C#N)cc1)S(=O)(=O)c1cc(C)c(Br)s1 ZINC000095995672 211292383 /nfs/dbraw/zinc/29/23/83/211292383.db2.gz ZHCPXJCJYVBJAE-UHFFFAOYSA-N 0 0 385.308 3.906 50 30 GHEARN COc1ccc(-c2cc(-c3cccnc3)nc(N)c2C#N)cc1Cn1cccn1 ZINC000071746508 211054583 /nfs/dbraw/zinc/05/45/83/211054583.db2.gz IGSHKAHQGVKKHY-UHFFFAOYSA-N 0 0 382.427 3.518 50 30 GHEARN COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N(C)C(=O)c1ccc(C#N)cc1 ZINC000058214257 210913636 /nfs/dbraw/zinc/91/36/36/210913636.db2.gz SUCDBKFGVADEQI-INIZCTEOSA-N 0 0 377.227 3.851 50 30 GHEARN C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(OCCCC)cc1 ZINC000002905815 220582126 /nfs/dbraw/zinc/58/21/26/220582126.db2.gz NVRPMSBXMNYUPV-HEHNFIMWSA-N 0 0 378.472 3.939 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2ccc(C)cc2)c1C#N ZINC000005273381 220853917 /nfs/dbraw/zinc/85/39/17/220853917.db2.gz ZKQDEXSCOVJNSZ-UHFFFAOYSA-N 0 0 391.427 3.722 50 30 GHEARN COc1ccc(Cc2nc(NC(=O)Cc3cn(C)c4ccccc34)n[nH]2)cc1 ZINC000072403899 533810445 /nfs/dbraw/zinc/81/04/45/533810445.db2.gz PFJBCYBAAOSLSE-UHFFFAOYSA-N 0 0 375.432 3.727 50 30 GHEARN Cc1ccc(/C=C2\CN(CC(=O)N(C)C)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000097053679 534247936 /nfs/dbraw/zinc/24/79/36/534247936.db2.gz UQRRDYKQWHVRSU-MSKUYSOUSA-N 0 0 388.511 3.743 50 30 GHEARN C#CCOc1ccccc1/C=C1/NC(=S)N(Cc2ccccc2Cl)C1=O ZINC000014189123 518333032 /nfs/dbraw/zinc/33/30/32/518333032.db2.gz UGMAVXTYEJLGFT-SFQUDFHCSA-N 0 0 382.872 3.610 50 30 GHEARN C(#CCN1CCOCC1)COCCCOC(c1ccccc1)c1ccccc1 ZINC000020029007 518368190 /nfs/dbraw/zinc/36/81/90/518368190.db2.gz AJOOPELYOIBZIH-UHFFFAOYSA-N 0 0 379.500 3.535 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 ZINC000004358482 518764521 /nfs/dbraw/zinc/76/45/21/518764521.db2.gz QDCPWXCHOACJNC-UHFFFAOYSA-N 0 0 391.500 3.622 50 30 GHEARN C=CCN(CC=C)C(=O)[C@@H](C)Sc1ccc(-c2ccc(OC)c(OC)c2)nn1 ZINC000012380302 518766576 /nfs/dbraw/zinc/76/65/76/518766576.db2.gz QLDDRHIXZUJRDZ-OAHLLOKOSA-N 0 0 399.516 3.842 50 30 GHEARN C=CCN(Cc1ccc(Br)s1)Cc1cc(=O)n2ccccc2n1 ZINC000014021890 518776978 /nfs/dbraw/zinc/77/69/78/518776978.db2.gz FBYZRWTYVBUAEU-UHFFFAOYSA-N 0 0 390.306 3.707 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F ZINC000003469668 518897835 /nfs/dbraw/zinc/89/78/35/518897835.db2.gz UWAXWVLOWBCEGE-UHFFFAOYSA-N 0 0 386.427 3.607 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@@H](c2cccc(C)c2)N(C(=O)Cc2ccccc2)C1 ZINC000034754999 518918740 /nfs/dbraw/zinc/91/87/40/518918740.db2.gz UZYAXOVHUSIHBY-YADHBBJMSA-N 0 0 376.500 3.820 50 30 GHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1 ZINC000001072652 519206726 /nfs/dbraw/zinc/20/67/26/519206726.db2.gz GNCSBTHRRGBUAB-UHFFFAOYSA-N 0 0 386.521 3.681 50 30 GHEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1ccc(F)cc1 ZINC000100874089 519260746 /nfs/dbraw/zinc/26/07/46/519260746.db2.gz ZWIZUVOPZRJGRZ-XDOYNYLZSA-N 0 0 384.432 3.946 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000059525756 520059095 /nfs/dbraw/zinc/05/90/95/520059095.db2.gz UIYVBFUMWLLEJA-GOSISDBHSA-N 0 0 399.451 3.642 50 30 GHEARN CC/N=C1\S/C(=C\c2cc(Br)cc(OCC)c2O)C(=O)N1CC ZINC000017167577 520206114 /nfs/dbraw/zinc/20/61/14/520206114.db2.gz XYLUMLOMMUWRGT-XBLVXMFCSA-N 0 0 399.310 3.866 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC ZINC000019314804 520509122 /nfs/dbraw/zinc/50/91/22/520509122.db2.gz ROULZCFEZUNMTG-IBGZPJMESA-N 0 0 385.460 3.625 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC ZINC000102494393 520558385 /nfs/dbraw/zinc/55/83/85/520558385.db2.gz FJYBCWDKODRYGV-NHFXJNLRSA-N 0 0 395.455 3.926 50 30 GHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc([C@H](C)CC)cc2)ccc1O ZINC000017076992 520642609 /nfs/dbraw/zinc/64/26/09/520642609.db2.gz JMNSRVQCVDHYLL-GNUZOCDUSA-N 0 0 376.478 3.617 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C\c3ccc(OC)cc3OC)cc2F)CC1 ZINC000096765513 521697694 /nfs/dbraw/zinc/69/76/94/521697694.db2.gz NORJAHCBDFXTSH-YFHOEESVSA-N 0 0 398.478 3.881 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100821604 521785577 /nfs/dbraw/zinc/78/55/77/521785577.db2.gz PXMHJZZKNSWIAP-OAHLLOKOSA-N 0 0 397.500 3.788 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC(F)F ZINC000096766842 521984172 /nfs/dbraw/zinc/98/41/72/521984172.db2.gz CISFQZAKUZPVKJ-HYXAFXHYSA-N 0 0 378.327 3.930 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)C(C)C)ccc2C1=O ZINC000012662470 522816994 /nfs/dbraw/zinc/81/69/94/522816994.db2.gz VMXFORPACFMZAE-UKWGHVSLSA-N 0 0 398.411 3.890 50 30 biogenic GHEARN COc1cc([C@@H]2Nc3c(sc4nc(C)cc(C)c43)C(=O)N2)ccc1OCC#N ZINC000009378876 522929708 /nfs/dbraw/zinc/92/97/08/522929708.db2.gz NGTXPUYVLYIOEA-GOSISDBHSA-N 0 0 394.456 3.678 50 30 GHEARN COc1ccc(C2CC(=O)C(=CNc3ccc(OC)c(OC)c3)C(=O)C2)cc1 ZINC000100580207 523882869 /nfs/dbraw/zinc/88/28/69/523882869.db2.gz CZGFMQUXPUQBNS-UHFFFAOYSA-N 0 0 381.428 3.724 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccccc2OC(F)F)cc1 ZINC000007712869 523995042 /nfs/dbraw/zinc/99/50/42/523995042.db2.gz HCEFWYNSZHPNKK-FMIVXFBMSA-N 0 0 375.371 3.651 50 30 GHEARN COc1cccc([C@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)c1 ZINC000020719400 524186824 /nfs/dbraw/zinc/18/68/24/524186824.db2.gz XEIDPQDNCQZQQV-KZULUSFZSA-N 0 0 378.388 3.651 50 30 GHEARN Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c(C)n1-c1ccc(C)cc1 ZINC000004297734 524197368 /nfs/dbraw/zinc/19/73/68/524197368.db2.gz KIEKBRLECSRDBG-UHFFFAOYSA-N 0 0 393.487 3.902 50 30 GHEARN Cc1cccc(CNC(=O)c2ccccc2NC(=O)C2=CC(=O)CC(C)(C)O2)c1 ZINC000055393068 524429545 /nfs/dbraw/zinc/42/95/45/524429545.db2.gz LRBIZQONFHSIKF-UHFFFAOYSA-N 0 0 392.455 3.515 50 30 GHEARN COc1ccc(OC)c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1 ZINC000018159026 524809798 /nfs/dbraw/zinc/80/97/98/524809798.db2.gz QFAGOCPDRRQSJK-CIAFOILYSA-N 0 0 395.455 3.741 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(O)c2)no1 ZINC000013003359 525049437 /nfs/dbraw/zinc/04/94/37/525049437.db2.gz VASJWERYFQUINM-IBGZPJMESA-N 0 0 390.395 3.780 50 30 GHEARN C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000013843657 525069999 /nfs/dbraw/zinc/06/99/99/525069999.db2.gz ISDOPGIWFLNRHI-UZMFJHSZSA-N 0 0 386.907 3.615 50 30 GHEARN C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1nncn1C1CCCC1 ZINC000299768969 525078396 /nfs/dbraw/zinc/07/83/96/525078396.db2.gz HOGWAVHYHIGUPT-OAHLLOKOSA-N 0 0 378.476 3.777 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@](O)(CC(=O)C=Cc2ccco2)c2ccccc21 ZINC000033448753 525132099 /nfs/dbraw/zinc/13/20/99/525132099.db2.gz BUPQYDANUKCJPW-UMHMGIAYSA-N 0 0 387.435 3.995 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017080102 525396073 /nfs/dbraw/zinc/39/60/73/525396073.db2.gz QUHFQQMZNUOMMT-QAPCUYQASA-N 0 0 392.411 3.608 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102801858 525982693 /nfs/dbraw/zinc/98/26/93/525982693.db2.gz WOJGZDWMHUACAQ-JXQDGVRSSA-N 0 0 377.440 3.596 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccs1)c1ccc(F)cc1 ZINC000018068541 526268617 /nfs/dbraw/zinc/26/86/17/526268617.db2.gz TWPBIHBYUATHRE-PBHICJAKSA-N 0 0 387.432 3.645 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(F)c1)c1ccccc1 ZINC000017180814 526268733 /nfs/dbraw/zinc/26/87/33/526268733.db2.gz CKKCOHXJIBWQCT-MJGOQNOKSA-N 0 0 381.403 3.583 50 30 GHEARN N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000033958454 526428088 /nfs/dbraw/zinc/42/80/88/526428088.db2.gz GAJIRMRBWZGLEW-STZFKDTASA-N 0 0 394.372 3.966 50 30 GHEARN CC(C)(C)[C@H](Cn1ccnc1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426693780 526700925 /nfs/dbraw/zinc/70/09/25/526700925.db2.gz OPWLLPKQYFIJHQ-IBGZPJMESA-N 0 0 379.508 3.565 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F ZINC000004312370 526833348 /nfs/dbraw/zinc/83/33/48/526833348.db2.gz QLDQRHKFNVONEK-SJCJKPOMSA-N 0 0 387.432 3.645 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1 ZINC000104210011 526955084 /nfs/dbraw/zinc/95/50/84/526955084.db2.gz UPUHKSHGXKIWEH-GHNGSUTGSA-N 0 0 394.814 3.950 50 30 GHEARN O=C(Nc1cccc2ncccc21)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000009341961 527287531 /nfs/dbraw/zinc/28/75/31/527287531.db2.gz HBLXNQMPDSMODH-MRXNPFEDSA-N 0 0 395.484 3.924 50 30 GHEARN O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000004047965 527352929 /nfs/dbraw/zinc/35/29/29/527352929.db2.gz URYUJNFIXBZCPK-SRZZPIQSSA-N 0 0 393.359 3.923 50 30 GHEARN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCC#Cc3ccccn3)cc12 ZINC000095428350 527529909 /nfs/dbraw/zinc/52/99/09/527529909.db2.gz CVXPVXRPKDOVQM-UHFFFAOYSA-N 0 0 390.443 3.711 50 30 GHEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 ZINC000096544444 527597443 /nfs/dbraw/zinc/59/74/43/527597443.db2.gz CQIGURIVHUVBSH-WTSZYFFXSA-N 0 0 398.256 3.818 50 30 GHEARN COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000064473640 537020123 /nfs/dbraw/zinc/02/01/23/537020123.db2.gz FQTPRVBIATUQLD-UHFFFAOYSA-N 0 0 386.455 3.970 50 30 GHEARN CCc1ccc(NC(=NC(=O)c2cccc(OC)c2)NC[C@@H]2CCCO2)cc1 ZINC000046133367 570212274 /nfs/dbraw/zinc/21/22/74/570212274.db2.gz PKGFFNKYXBMYEK-FQEVSTJZSA-N 0 0 381.476 3.635 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000008489767 570220998 /nfs/dbraw/zinc/22/09/98/570220998.db2.gz IKQVQHXAVJVFSY-CYBMUJFWSA-N 0 0 383.452 3.785 50 30 GHEARN CC(CNS(=O)(=O)c1ccccc1C#N)(c1ccccc1)c1ccccc1 ZINC000012810695 570225427 /nfs/dbraw/zinc/22/54/27/570225427.db2.gz JJHHUTSTSUIKLJ-UHFFFAOYSA-N 0 0 376.481 3.843 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)n1 ZINC000026014198 570236351 /nfs/dbraw/zinc/23/63/51/570236351.db2.gz PCAFKRDNKPFITA-SFHVURJKSA-N 0 0 394.544 3.568 50 30 GHEARN C=CCNC(=O)Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)cc1 ZINC000048354278 570241654 /nfs/dbraw/zinc/24/16/54/570241654.db2.gz VYQFEMPNUCDKOM-UHFFFAOYSA-N 0 0 379.869 3.757 50 30 GHEARN C=CCOc1ccccc1/C=c1\sc2nc(-c3ccc(Cl)cc3)nn2c1=O ZINC000016732768 570249822 /nfs/dbraw/zinc/24/98/22/570249822.db2.gz XZRDBUIADYSXFY-ATVHPVEESA-N 0 0 395.871 3.584 50 30 GHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl ZINC000053319381 570281400 /nfs/dbraw/zinc/28/14/00/570281400.db2.gz ZRFRQUFYEAXWKT-FMIVXFBMSA-N 0 0 384.933 3.628 50 30 GHEARN C=CCN(C(=O)c1cccc(CN2CCCC2=O)c1)c1nc2c(s1)CCCC2 ZINC000021598049 570285828 /nfs/dbraw/zinc/28/58/28/570285828.db2.gz KWTVYBGGGHUHGR-UHFFFAOYSA-N 0 0 395.528 3.977 50 30 GHEARN C=CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1CC ZINC000029866214 570311518 /nfs/dbraw/zinc/31/15/18/570311518.db2.gz ROFMZZCGDVKJHT-UHFFFAOYSA-N 0 0 385.514 3.539 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C/c3ccc(OC)c(O)c3)cc2F)CC1 ZINC000007586414 570339025 /nfs/dbraw/zinc/33/90/25/570339025.db2.gz XVKQCGPJXDHCOG-XBXARRHUSA-N 0 0 384.451 3.578 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1C ZINC000008078806 570356061 /nfs/dbraw/zinc/35/60/61/570356061.db2.gz BXUQDFUWNDYBQM-CMDGGOBGSA-N 0 0 387.432 3.730 50 30 GHEARN Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CCOc1ccccc1Cl ZINC000024050532 570377860 /nfs/dbraw/zinc/37/78/60/570377860.db2.gz KAEXBTAUQUWOII-UHFFFAOYSA-N 0 0 388.899 3.537 50 30 GHEARN N#CCc1ccc(OC[C@@H](O)CSc2nnc3sc4ccccc4n23)cc1 ZINC000024094460 570378581 /nfs/dbraw/zinc/37/85/81/570378581.db2.gz MGTJULGQASELNA-CQSZACIVSA-N 0 0 396.497 3.542 50 30 GHEARN COc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccc(Cl)cc1 ZINC000090610338 570386391 /nfs/dbraw/zinc/38/63/91/570386391.db2.gz NAJDRRJOWBAEIZ-UHFFFAOYSA-N 0 0 385.847 3.510 50 30 GHEARN Cc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(OC(C)C)cc3)NC2=O)cc1 ZINC000004725283 570398111 /nfs/dbraw/zinc/39/81/11/570398111.db2.gz DEBCXPGIVDAOGK-PPRFWAEMSA-N 0 0 381.501 3.946 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)cc1OC ZINC000004914310 570417806 /nfs/dbraw/zinc/41/78/06/570417806.db2.gz OTXJSSIFTANOPH-WBVHZDCISA-N 0 0 395.430 3.847 50 30 GHEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 ZINC000004914966 570417891 /nfs/dbraw/zinc/41/78/91/570417891.db2.gz LXBUADYSFQVKQU-SJLPKXTDSA-N 0 0 393.414 3.617 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)c1 ZINC000004916340 570418061 /nfs/dbraw/zinc/41/80/61/570418061.db2.gz IIKMVOUGCBXNCD-KBXCAEBGSA-N 0 0 395.430 3.847 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000005725821 570453500 /nfs/dbraw/zinc/45/35/00/570453500.db2.gz RRVZGKABKUXLEJ-FOWJPOPOSA-N 0 0 394.456 3.657 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000005725829 570453699 /nfs/dbraw/zinc/45/36/99/570453699.db2.gz RRVZGKABKUXLEJ-KQHGIQCESA-N 0 0 394.456 3.657 50 30 GHEARN COc1cc(C=NNC(N)=S)ccc1OCc1ccc(Cl)cc1Cl ZINC000252598743 570478404 /nfs/dbraw/zinc/47/84/04/570478404.db2.gz DCZWGFRAMRMSEC-UHFFFAOYSA-N 0 0 384.288 3.748 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000006786250 570493275 /nfs/dbraw/zinc/49/32/75/570493275.db2.gz ZMRRRNBLMWKKNG-OAHLLOKOSA-N 0 0 396.226 3.811 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)c2ccccc2[N+](=O)[O-])sc2c1CCCC2 ZINC000002677504 570503477 /nfs/dbraw/zinc/50/34/77/570503477.db2.gz VBTCDOQXYCBTPP-UHFFFAOYSA-N 0 0 385.445 3.703 50 30 GHEARN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)c2ccc(Cl)cc2Cl)n1 ZINC000006661153 570523945 /nfs/dbraw/zinc/52/39/45/570523945.db2.gz NEOCKKFWKDWIIZ-UHFFFAOYSA-N 0 0 387.230 3.710 50 30 GHEARN CC1=C(C(=O)Nc2ccccc2F)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000003970320 570539689 /nfs/dbraw/zinc/53/96/89/570539689.db2.gz AVQHHSWLXZSKBY-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN N#Cc1ccccc1NC(=O)c1cc2cccnc2n(Cc2ccccc2F)c1=O ZINC000005305295 570550916 /nfs/dbraw/zinc/55/09/16/570550916.db2.gz FRTLFJUCDFSEDN-UHFFFAOYSA-N 0 0 398.397 3.708 50 30 GHEARN O=c1sc2c(s1)SCC(=NNC(=S)Nc1ccccc1)CS2 ZINC000034145138 570584391 /nfs/dbraw/zinc/58/43/91/570584391.db2.gz RNUOOOFHJOPQDW-UHFFFAOYSA-N 0 0 385.586 3.710 50 30 GHEARN O=C(c1ccco1)N1CCC[C@]2(C1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309767 570616400 /nfs/dbraw/zinc/61/64/00/570616400.db2.gz WTZNEHMUGPHGOD-OAQYLSRUSA-N 0 0 379.464 3.528 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000006813230 570617029 /nfs/dbraw/zinc/61/70/29/570617029.db2.gz WBRPGSSPGFOJPZ-INIZCTEOSA-N 0 0 377.425 3.629 50 30 GHEARN CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000012421064 570672589 /nfs/dbraw/zinc/67/25/89/570672589.db2.gz ZOWXYRXGBVWCIF-UHFFFAOYSA-N 0 0 388.493 3.600 50 30 GHEARN Cc1cccc(N2CCN(CC(=O)Nc3cc(Cl)ccc3C#N)C[C@H]2C)c1 ZINC000012632554 570693915 /nfs/dbraw/zinc/69/39/15/570693915.db2.gz FDSDKNKJJSTJMP-MRXNPFEDSA-N 0 0 382.895 3.669 50 30 GHEARN COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000003800222 570700211 /nfs/dbraw/zinc/70/02/11/570700211.db2.gz BSAKMPGFEXGHDL-UHFFFAOYSA-N 0 0 386.835 3.690 50 30 GHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1\N=C(NC(=O)c2cccs2)c2ccccc21 ZINC000004368950 570711631 /nfs/dbraw/zinc/71/16/31/570711631.db2.gz XTZMJNMTWYIIMN-WUKNDPDISA-N 0 0 396.468 3.580 50 30 GHEARN COc1ccc2c(c1)C(=O)/C(=C\c1cc(OC)c(OC(F)F)c(OC)c1)CO2 ZINC000058192305 570717935 /nfs/dbraw/zinc/71/79/35/570717935.db2.gz IFQLQQGGRVYCGM-SDQBBNPISA-N 0 0 392.354 3.973 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1c2ccccc2O[C@H](C)C1=O ZINC000014711960 570718124 /nfs/dbraw/zinc/71/81/24/570718124.db2.gz TXYNHDJAHZEAGN-CYBMUJFWSA-N 0 0 390.892 3.730 50 30 GHEARN Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H](C)CC#N)c([N+](=O)[O-])c2)c(C)c1 ZINC000058406822 570731692 /nfs/dbraw/zinc/73/16/92/570731692.db2.gz DWWXULNFAFUGJQ-AWEZNQCLSA-N 0 0 388.449 3.727 50 30 GHEARN C[C@]1(Cl)C(=O)C(Cl)=C/C(=N/S(=O)(=O)c2ccccc2)[C@]1(C)Cl ZINC000004387360 570731719 /nfs/dbraw/zinc/73/17/19/570731719.db2.gz KIIBTDLCWOAIKI-HCQLAHMTSA-N 0 0 380.680 3.517 50 30 GHEARN CC(C)(C)C(=O)N1CC[C@@]2(C1)NCc1ccccc1NC2=NCc1ccccc1 ZINC000065265856 570768764 /nfs/dbraw/zinc/76/87/64/570768764.db2.gz MXHDYAQTEJGERV-DEOSSOPVSA-N 0 0 390.531 3.818 50 30 GHEARN Cn1nnnc1N=NC(N=Nc1ccc(Br)cc1)c1ccccc1 ZINC000101063719 570790091 /nfs/dbraw/zinc/79/00/91/570790091.db2.gz JAYRCKZFASWRGP-HRAPWWCTSA-N 0 0 385.229 3.530 50 30 GHEARN CCc1cc(SCC(=O)Nc2cc(C)on2)n2c3ccccc3nc2c1C#N ZINC000004485526 570806341 /nfs/dbraw/zinc/80/63/41/570806341.db2.gz MHXFOZFGXQUAJV-UHFFFAOYSA-N 0 0 391.456 3.949 50 30 GHEARN C[C@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000005937814 570806646 /nfs/dbraw/zinc/80/66/46/570806646.db2.gz ZBDGHFAKYCQWEK-AWEZNQCLSA-N 0 0 375.384 3.810 50 30 GHEARN CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000007278808 570825389 /nfs/dbraw/zinc/82/53/89/570825389.db2.gz HPLFENFCGXRDFR-UHFFFAOYSA-N 0 0 391.496 3.907 50 30 GHEARN COc1cc(C)c(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1OC ZINC000012533131 570834265 /nfs/dbraw/zinc/83/42/65/570834265.db2.gz YGPGNTQYRDYZBT-UHFFFAOYSA-N 0 0 385.489 3.935 50 30 GHEARN Cc1ccc(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)c(C)c1 ZINC000032821140 570841777 /nfs/dbraw/zinc/84/17/77/570841777.db2.gz QTFMVOMUQRPWRV-HXUWFJFHSA-N 0 0 379.529 3.805 50 30 GHEARN CNC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3C#N)cc2)c2ccccc2O1 ZINC000012548933 570851279 /nfs/dbraw/zinc/85/12/79/570851279.db2.gz WYNOWMZLNVIYLH-QHCPKHFHSA-N 0 0 383.451 3.739 50 30 GHEARN COCCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000044027703 570856727 /nfs/dbraw/zinc/85/67/27/570856727.db2.gz CBYGDDCHWVAKJK-RMKNXTFCSA-N 0 0 387.388 3.533 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nc2sc(C)c(C)c2c1=O ZINC000003542350 570874439 /nfs/dbraw/zinc/87/44/39/570874439.db2.gz QMTLFUWTGQTECR-LBPRGKRZSA-N 0 0 379.551 3.514 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2cccs2)c1C#N ZINC000007580169 570920693 /nfs/dbraw/zinc/92/06/93/570920693.db2.gz BKRKQMKCRFJMMI-UHFFFAOYSA-N 0 0 382.489 3.750 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccccc1OC ZINC000016695949 570931369 /nfs/dbraw/zinc/93/13/69/570931369.db2.gz KTKZSBITXBTYMM-RDSDJNLHSA-N 0 0 397.475 3.897 50 30 GHEARN N#Cc1ccc(-c2ccncc2)nc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004733991 570948610 /nfs/dbraw/zinc/94/86/10/570948610.db2.gz HGKWWVLUKBDSFG-UHFFFAOYSA-N 0 0 391.412 3.654 50 30 GHEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)Cc1cc(Br)cs1 ZINC000052847760 570950772 /nfs/dbraw/zinc/95/07/72/570950772.db2.gz YYBQTJNVJBFJLA-LLVKDONJSA-N 0 0 378.295 3.841 50 30 GHEARN N#Cc1c2c(c(-c3ccccc3)nc1OCC(=O)Nc1nccs1)CCC2 ZINC000032104355 570960764 /nfs/dbraw/zinc/96/07/64/570960764.db2.gz USVYDKQDAKOAOM-UHFFFAOYSA-N 0 0 376.441 3.583 50 30 GHEARN O=[N+]([O-])c1ccc(NN=Cc2ccc(OS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000252463192 570961136 /nfs/dbraw/zinc/96/11/36/570961136.db2.gz ZNALQEZOEFVEEJ-UHFFFAOYSA-N 0 0 397.412 3.809 50 30 GHEARN CC(=NOCC(=O)Nc1cc(Cl)c(N)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000252475185 570964492 /nfs/dbraw/zinc/96/44/92/570964492.db2.gz VLMLVVCHGBBZJZ-UHFFFAOYSA-N 0 0 396.230 3.684 50 30 GHEARN C=CCN1CC2(CCC1=O)CCN(Cc1[nH]c(CCCC)nc1Cl)CC2 ZINC000091595462 570984257 /nfs/dbraw/zinc/98/42/57/570984257.db2.gz JOEBQEWCCVQHEN-UHFFFAOYSA-N 0 0 378.948 3.796 50 30 GHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccc(C)cc2)C(=S)SC1(C)C ZINC000004794987 570993940 /nfs/dbraw/zinc/99/39/40/570993940.db2.gz ALYHJNJFVGBSPQ-RVZJCZPVSA-N 0 0 394.566 3.968 50 30 GHEARN C=CCN(C(=O)[C@H](C)n1cnc2c3cccnc3sc2c1=O)c1ccccc1 ZINC000045895679 570999013 /nfs/dbraw/zinc/99/90/13/570999013.db2.gz ZBNMHZDPQRGEKT-AWEZNQCLSA-N 0 0 390.468 3.786 50 30 GHEARN CC(=NNS(=O)(=O)c1ccc(C)cc1)c1cc(Br)c(C)s1 ZINC000252594111 571002790 /nfs/dbraw/zinc/00/27/90/571002790.db2.gz BPRAHWCRBKZDLA-UHFFFAOYSA-N 0 0 387.324 3.830 50 30 GHEARN CC(=O)Nc1ccc(N=Cc2c(C)c(C#N)c3[nH]c4cc(C)ccc4n3c2=O)cc1 ZINC000252609864 571009582 /nfs/dbraw/zinc/00/95/82/571009582.db2.gz HWRIJAQKYHBOIJ-UHFFFAOYSA-N 0 0 397.438 3.978 50 30 GHEARN COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1OCc1ccccc1 ZINC000252609357 571009584 /nfs/dbraw/zinc/00/95/84/571009584.db2.gz HSJCOACCWLVBQM-UHFFFAOYSA-N 0 0 396.468 3.587 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)c(C)c1)NC[C@H]1CCCO1 ZINC000046132200 571023912 /nfs/dbraw/zinc/02/39/12/571023912.db2.gz DQQAIOCJOZBJNR-LJQANCHMSA-N 0 0 395.503 3.997 50 30 GHEARN COC(=O)[C@@H](C)CN(Cc1ccccc1)c1nc(C(F)(F)F)ccc1C#N ZINC000084638248 571028573 /nfs/dbraw/zinc/02/85/73/571028573.db2.gz IKDJDZMKPSKEAA-ZDUSSCGKSA-N 0 0 377.366 3.788 50 30 GHEARN COc1cc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)ccc1OCC#N ZINC000252621981 571033932 /nfs/dbraw/zinc/03/39/32/571033932.db2.gz NLNKSHWBZXATHB-RAYXNOPOSA-N 0 0 379.441 3.831 50 30 GHEARN C=CCOc1ccc(CN(C)Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000029502424 861967693 /nfs/dbraw/zinc/96/76/93/861967693.db2.gz SGSLHIZFVXMJCS-UHFFFAOYSA-N 0 0 379.420 3.508 50 30 GHEARN C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1 ZINC000029791780 862077105 /nfs/dbraw/zinc/07/71/05/862077105.db2.gz DLWDOPOQXWKZQL-UHFFFAOYSA-N 0 0 378.350 3.796 50 30 GHEARN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)CCC#N)cc3N2)cc1 ZINC000003011793 862107008 /nfs/dbraw/zinc/10/70/08/862107008.db2.gz GJZBKYCYTPYAHI-GOEBONIOSA-N 0 0 391.397 3.838 50 30 GHEARN C=CCN1C(=S)N=NC1c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O ZINC000003052094 862151076 /nfs/dbraw/zinc/15/10/76/862151076.db2.gz CKBMQIYVPHQTPF-UHFFFAOYSA-N 0 0 393.299 3.937 50 30 GHEARN N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000003250588 862283063 /nfs/dbraw/zinc/28/30/63/862283063.db2.gz IYTHLVXVQWTDFU-UHFFFAOYSA-N 0 0 384.391 3.585 50 30 GHEARN N#Cc1ccc(OCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 ZINC000003275212 862300941 /nfs/dbraw/zinc/30/09/41/862300941.db2.gz FCNPREFNABUKQC-UHFFFAOYSA-N 0 0 387.443 3.561 50 30 GHEARN C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000003314071 862333544 /nfs/dbraw/zinc/33/35/44/862333544.db2.gz FFLCVWKEKRQVIF-QHCPKHFHSA-N 0 0 398.506 3.848 50 30 GHEARN C=CCn1c(SCC(=O)NCCC)nc2scc(-c3ccccc3)c2c1=O ZINC000003317179 862334535 /nfs/dbraw/zinc/33/45/35/862334535.db2.gz HMYYLJYDOVYYFR-UHFFFAOYSA-N 0 0 399.541 3.929 50 30 GHEARN C[C@H]1CCc2ccccc2N1C(=O)CON=C(N)c1cccc(C(F)(F)F)c1 ZINC000084705450 852319605 /nfs/dbraw/zinc/31/96/05/852319605.db2.gz FJEZBQFDFFFHLG-ZDUSSCGKSA-N 0 0 391.393 3.710 50 30 GHEARN COc1cccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1 ZINC000003341381 862352681 /nfs/dbraw/zinc/35/26/81/862352681.db2.gz QBNANXPMLMZQLR-UHFFFAOYSA-N 0 0 396.497 3.892 50 30 GHEARN N#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1 ZINC000003363333 862366021 /nfs/dbraw/zinc/36/60/21/862366021.db2.gz SNGUFBPWZASYRT-QFIPXVFZSA-N 0 0 381.435 3.764 50 30 GHEARN C=CCn1c(SCC(=O)NCc2cccs2)nnc1-c1cccc(C)c1 ZINC000003400744 862388903 /nfs/dbraw/zinc/38/89/03/862388903.db2.gz XRKNVTFNWWAUHV-UHFFFAOYSA-N 0 0 384.530 3.910 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nc2ccccc2c1=O ZINC000003477992 862441447 /nfs/dbraw/zinc/44/14/47/862441447.db2.gz BDNHTNIXFNDKHL-UHFFFAOYSA-N 0 0 395.484 3.712 50 30 GHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2ncccn2)c1C#N ZINC000008541109 856254318 /nfs/dbraw/zinc/25/43/18/856254318.db2.gz WPORWJMGOSWNBV-UHFFFAOYSA-N 0 0 377.473 3.546 50 30 GHEARN COc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ncccc3C#N)cc2)cc1 ZINC000008705306 856324268 /nfs/dbraw/zinc/32/42/68/856324268.db2.gz FUKURJSLGFRGTH-UHFFFAOYSA-N 0 0 395.440 3.579 50 30 GHEARN C=CCN1c2cc(NC(=O)c3ccc(OC)cc3)ccc2OCC(C)(C)C1=O ZINC000008959522 856674491 /nfs/dbraw/zinc/67/44/91/856674491.db2.gz QAEKKDVRIGAOIQ-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 ZINC000004173430 862839303 /nfs/dbraw/zinc/83/93/03/862839303.db2.gz CSSWTHIEYODGDG-UHFFFAOYSA-N 0 0 398.484 3.504 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(C(C)(C)C)cc1 ZINC000009691538 857313926 /nfs/dbraw/zinc/31/39/26/857313926.db2.gz OJTODCQPHJFBKQ-UHFFFAOYSA-N 0 0 379.504 3.752 50 30 GHEARN CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccncc1 ZINC000008883190 857340637 /nfs/dbraw/zinc/34/06/37/857340637.db2.gz PDESDBVBZLJEIZ-UHFFFAOYSA-N 0 0 377.473 3.843 50 30 GHEARN Cc1cccc(C)c1OCc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C ZINC000009328113 857640345 /nfs/dbraw/zinc/64/03/45/857640345.db2.gz PYFHWPMDLYOSNU-UHFFFAOYSA-N 0 0 392.484 3.858 50 30 GHEARN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccc1 ZINC000078547253 859515304 /nfs/dbraw/zinc/51/53/04/859515304.db2.gz KEESQSHRFQWFBG-FQEVSTJZSA-N 0 0 395.455 3.700 50 30 GHEARN NC(=NOCc1ccc(-n2cccn2)cc1)c1cc(Br)cs1 ZINC000084615342 859993118 /nfs/dbraw/zinc/99/31/18/859993118.db2.gz DBIRCUWWURPQQX-UHFFFAOYSA-N 0 0 377.267 3.533 50 30 GHEARN O=C(Cn1ccc2c1cccc2Br)Nc1n[nH]c([C@H]2CCCO2)n1 ZINC000095477402 860599538 /nfs/dbraw/zinc/59/95/38/860599538.db2.gz LEHQQBWQMFYLSC-CYBMUJFWSA-N 0 0 390.241 3.662 50 30 GHEARN COc1ccc(Cc2nc(NC(=O)Cn3ccc4c3cccc4OC)n[nH]2)cc1 ZINC000095478689 860600528 /nfs/dbraw/zinc/60/05/28/860600528.db2.gz AKNFGVNPAYGSLQ-UHFFFAOYSA-N 0 0 391.431 3.656 50 30 GHEARN C=CCSc1ccccc1C(=O)NCc1nc(-c2ccc(OC)cc2)no1 ZINC000095482582 860602891 /nfs/dbraw/zinc/60/28/91/860602891.db2.gz BNCHGUZGTNUZEQ-UHFFFAOYSA-N 0 0 381.457 3.953 50 30 GHEARN Cc1cnc(-c2cccnc2)n1CC1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000581808441 870039979 /nfs/dbraw/zinc/03/99/79/870039979.db2.gz RXRXMZXMYWNEBL-UHFFFAOYSA-N 0 0 385.471 3.678 50 30 GHEARN Cc1ccc(C=NN(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)s1 ZINC000252629735 882711952 /nfs/dbraw/zinc/71/19/52/882711952.db2.gz UMPIRKNASUMKFJ-UHFFFAOYSA-N 0 0 399.568 3.692 50 30 GHEARN CC1C=C(N=Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000252457518 884401758 /nfs/dbraw/zinc/40/17/58/884401758.db2.gz OLWYORZOZLHCSU-UHFFFAOYSA-N 0 0 386.433 3.904 50 30 GHEARN COc1ccc(C(C)=O)cc1COC(=O)C=Cc1ccc(OCC#N)c(OC)c1 ZINC000033674983 884812864 /nfs/dbraw/zinc/81/28/64/884812864.db2.gz CDKHRQVBZCGTCR-UITAMQMPSA-N 0 0 395.411 3.565 50 30 GHEARN O=S1(=O)CC[C@H](/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 ZINC000102794650 896082308 /nfs/dbraw/zinc/08/23/08/896082308.db2.gz STVGUHIUFXFTNG-AIRTYWKNSA-N 0 0 399.903 3.799 50 30 GHEARN O=S1(=O)CC[C@@H](/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 ZINC000102794648 896082781 /nfs/dbraw/zinc/08/27/81/896082781.db2.gz STVGUHIUFXFTNG-WQFTWXBESA-N 0 0 399.903 3.799 50 30 GHEARN COc1ccccc1NC(=O)Cc1noc(C2(c3cccc(C#N)c3)CCC2)n1 ZINC000952994637 904665251 /nfs/dbraw/zinc/66/52/51/904665251.db2.gz AVAJUVZJHBUGEX-UHFFFAOYSA-N 0 0 388.427 3.601 50 30 GHEARN CCOc1ccc(OCCCC(=O)ONC(=N)c2ccccc2Cl)cc1 ZINC000008429711 921801842 /nfs/dbraw/zinc/80/18/42/921801842.db2.gz DZUWXLZSHWNYTA-UHFFFAOYSA-N 0 0 376.840 3.761 50 30 GHEARN CCOC(=O)c1c2c(sc1NC(=O)CON=Cc1cccs1)CCCC2 ZINC000254396833 916640385 /nfs/dbraw/zinc/64/03/85/916640385.db2.gz YDFNLXMTEUDKJK-UHFFFAOYSA-N 0 0 392.502 3.854 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)cc1 ZINC000006510690 917117407 /nfs/dbraw/zinc/11/74/07/917117407.db2.gz NIQBZNUKIDCNLM-LFYBBSHMSA-N 0 0 375.371 3.651 50 30 GHEARN COc1cc(C=CC(=O)OCC(=O)c2c(C)cc(C)cc2C)ccc1OCC#N ZINC000006683485 917365059 /nfs/dbraw/zinc/36/50/59/917365059.db2.gz MQKQYNDXAZWLTM-VURMDHGXSA-N 0 0 393.439 3.962 50 30 GHEARN COc1ccc(-c2nnc(CON=CC(=O)Nc3ccccc3Cl)o2)cc1 ZINC000254468050 1021179408 /nfs/dbraw/zinc/17/94/08/1021179408.db2.gz TZOXGDUMUOMQFR-UHFFFAOYSA-N 0 0 386.795 3.540 50 30 GHEARN CCOc1cccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3ncnn32)c1 ZINC000009484280 230871900 /nfs/dbraw/zinc/87/19/00/230871900.db2.gz UTDGHXBPGAOJIU-JLTOFOAXSA-N 0 0 376.416 3.686 50 30 GHEARN COc1ccc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1O ZINC000018197163 210216821 /nfs/dbraw/zinc/21/68/21/210216821.db2.gz REHCFXJRFJJHOW-NRFANRHFSA-N 0 0 381.428 3.983 50 30 GHEARN COc1cccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1OC ZINC000018196793 210215741 /nfs/dbraw/zinc/21/57/41/210215741.db2.gz MRMYWRUQQGWUQW-FQEVSTJZSA-N 0 0 379.412 3.997 50 30 GHEARN N#Cc1ccc(F)c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 ZINC000012804764 210013672 /nfs/dbraw/zinc/01/36/72/210013672.db2.gz LLHFQVGFKHCICU-UHFFFAOYSA-N 0 0 380.419 3.563 50 30 GHEARN COc1ccc(CCn2c(N)c(C#N)c3c(c2=S)COC(C)(C)C3)cc1OC ZINC000006760568 209681113 /nfs/dbraw/zinc/68/11/13/209681113.db2.gz ATZHIMQJLSQBKU-UHFFFAOYSA-N 0 0 399.516 3.783 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000006720022 209672203 /nfs/dbraw/zinc/67/22/03/209672203.db2.gz OZXGJGJFRKDGLC-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN Cc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987448 209554221 /nfs/dbraw/zinc/55/42/21/209554221.db2.gz CUKBETUWDQDPJQ-DLBZAZTESA-N 0 0 375.424 3.728 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004918375 209546233 /nfs/dbraw/zinc/54/62/33/209546233.db2.gz VOFNWOPUBIYSGL-PZJWPPBQSA-N 0 0 395.411 3.923 50 30 GHEARN CC(=O)Nc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000004733540 209518573 /nfs/dbraw/zinc/51/85/73/209518573.db2.gz RLSQEDWLWFKNDG-UHFFFAOYSA-N 0 0 389.455 3.834 50 30 GHEARN N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002478536 209366871 /nfs/dbraw/zinc/36/68/71/209366871.db2.gz ALGCRGVDDRTVNG-BWWMBTDCSA-N 0 0 376.415 3.955 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(C)cc2)c1=O ZINC000002425777 209364249 /nfs/dbraw/zinc/36/42/49/209364249.db2.gz ZSDOEGAVPCRGRA-DHRITJCHSA-N 0 0 394.438 3.671 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccc(F)cc2)c1=O ZINC000002428660 209364256 /nfs/dbraw/zinc/36/42/56/209364256.db2.gz AHEMGHIBKSTEQP-BRJLIKDPSA-N 0 0 398.401 3.502 50 30 GHEARN C=CCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000002284769 209355072 /nfs/dbraw/zinc/35/50/72/209355072.db2.gz ZUDJOPLDERZQBH-QGZVFWFLSA-N 0 0 379.508 3.946 50 30 GHEARN CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C#N)c1C ZINC000001964994 209343181 /nfs/dbraw/zinc/34/31/81/209343181.db2.gz HGFLYRSYHCXKLR-UHFFFAOYSA-N 0 0 393.808 3.919 50 30 GHEARN C=CCOc1ccc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000001879399 209341860 /nfs/dbraw/zinc/34/18/60/209341860.db2.gz OQGFVLOGJYPRCB-HAHDFKILSA-N 0 0 377.444 3.808 50 30 GHEARN Cc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)o1 ZINC000010471007 209339811 /nfs/dbraw/zinc/33/98/11/209339811.db2.gz NPAFAEQKEBJURI-UHFFFAOYSA-N 0 0 377.400 3.663 50 30 GHEARN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000001433812 209328635 /nfs/dbraw/zinc/32/86/35/209328635.db2.gz WHRVFWDCBCUYOH-ZQFKLAOWSA-N 0 0 393.442 3.745 50 30 GHEARN CSc1nnc(N2C(=O)C[C@H](c3ccccc3F)C3=C2CCCC3=O)s1 ZINC000001445842 209328266 /nfs/dbraw/zinc/32/82/66/209328266.db2.gz MUIBCPCTIWHBMY-LLVKDONJSA-N 0 0 389.477 3.927 50 30 GHEARN COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccccc1 ZINC000001080003 209298056 /nfs/dbraw/zinc/29/80/56/209298056.db2.gz WHEMSCCUAMVRDZ-LAUBAEHRSA-N 0 0 381.428 3.545 50 30 GHEARN N#Cc1ccc(/C=N/OC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1 ZINC000001026454 209289872 /nfs/dbraw/zinc/28/98/72/209289872.db2.gz RUCQPTTTXIZMKD-OPEKNORGSA-N 0 0 384.317 3.954 50 30 GHEARN CC/N=C1\S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC ZINC000001006011 209289443 /nfs/dbraw/zinc/28/94/43/209289443.db2.gz ZRPQOMJWXREVLG-RTPYTOBHSA-N 0 0 389.521 3.616 50 30 GHEARN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000000980711 209285262 /nfs/dbraw/zinc/28/52/62/209285262.db2.gz QUAPELVKKGQLSL-SRZZPIQSSA-N 0 0 377.897 3.746 50 30 GHEARN C=CCOc1ccc(C(=O)N2CCC[C@H]2Cn2cnc3ccccc32)cc1OC ZINC000089429203 209234576 /nfs/dbraw/zinc/23/45/76/209234576.db2.gz NXAJMZKXBASLQI-SFHVURJKSA-N 0 0 391.471 3.915 50 30 GHEARN COc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)cc(C)c3C2=O)cc1OC ZINC000006662909 209232839 /nfs/dbraw/zinc/23/28/39/209232839.db2.gz XRFGHELSPKZYQU-ZDLGFXPLSA-N 0 0 383.400 3.689 50 30 GHEARN COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)N2CCOCC2)c1 ZINC000005023678 209230698 /nfs/dbraw/zinc/23/06/98/209230698.db2.gz DYEHPGIWMCSLJT-JXMROGBWSA-N 0 0 381.428 3.731 50 30 GHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(O)cc3)N2C1=S ZINC000001229894 209227599 /nfs/dbraw/zinc/22/75/99/209227599.db2.gz IGGRWIKPTSTCDN-AZUAARDMSA-N 0 0 389.480 3.503 50 30 biogenic GHEARN CCOC(=O)c1sc(NC(=O)c2ccc(Br)o2)c(C#N)c1C ZINC000001284926 209190930 /nfs/dbraw/zinc/19/09/30/209190930.db2.gz CRVUXXQTXUYUIS-UHFFFAOYSA-N 0 0 383.223 3.713 50 30 GHEARN C=CCN(C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1 ZINC000023078502 209176245 /nfs/dbraw/zinc/17/62/45/209176245.db2.gz YTGUYMGAEFUTFD-UZLBHIALSA-N 0 0 399.541 3.783 50 30 GHEARN C=CCN(C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12)c1nc(-c2ccccc2)cs1 ZINC000023078505 209174770 /nfs/dbraw/zinc/17/47/70/209174770.db2.gz YTGUYMGAEFUTFD-JXFKEZNVSA-N 0 0 399.541 3.783 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1cccc(Cl)c1 ZINC000002463612 209171191 /nfs/dbraw/zinc/17/11/91/209171191.db2.gz TTWYMDVGDMDVDJ-XHDPSFHLSA-N 0 0 376.865 3.718 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Cl)c1 ZINC000002502030 209170359 /nfs/dbraw/zinc/17/03/59/209170359.db2.gz XJWXXNPGOWRCTR-INIZCTEOSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCc1ccc(OCC(O)COc2ccc(CC=C)cc2OC)c(OC)c1 ZINC000001155919 209169806 /nfs/dbraw/zinc/16/98/06/209169806.db2.gz AOBWLQTUVOVOJC-UHFFFAOYSA-N 0 0 384.472 3.980 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)SC1=S ZINC000001158331 209169347 /nfs/dbraw/zinc/16/93/47/209169347.db2.gz ZMOMGSDCHRJMNT-YRNVUSSQSA-N 0 0 386.292 3.551 50 30 GHEARN C=CCn1c(SCC(=C)C)nc2ccc(I)cc2c1=O ZINC000002220241 209169036 /nfs/dbraw/zinc/16/90/36/209169036.db2.gz ZKJVSRHZANTEKN-UHFFFAOYSA-N 0 0 398.269 3.855 50 30 GHEARN C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(Cl)cc3)c2c1=O ZINC000001100418 209168590 /nfs/dbraw/zinc/16/85/90/209168590.db2.gz OGLXXMJUYJDMPY-UHFFFAOYSA-N 0 0 391.905 3.542 50 30 GHEARN C=CCN1C(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC1=S ZINC000001201205 209168138 /nfs/dbraw/zinc/16/81/38/209168138.db2.gz SYJUXUWPOOWHCN-GXDHUFHOSA-N 0 0 383.385 3.508 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)Cn3c(C)csc3=O)n2)c1C ZINC000010255885 209162377 /nfs/dbraw/zinc/16/23/77/209162377.db2.gz PLCDCVWWCJSAGJ-UHFFFAOYSA-N 0 0 388.518 3.585 50 30 GHEARN C=CCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1OCC ZINC000013915134 209165705 /nfs/dbraw/zinc/16/57/05/209165705.db2.gz YOFSJDFKHLWKHM-QPEQYQDCSA-N 0 0 384.251 3.737 50 30 GHEARN C=C(C)CN(CC)C(=O)c1sc2ncnc(N[C@H](CC)COC)c2c1C ZINC000012038807 209162019 /nfs/dbraw/zinc/16/20/19/209162019.db2.gz JBUXHQXKHBTWRE-CQSZACIVSA-N 0 0 376.526 3.875 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCCCCC1 ZINC000032633179 211941058 /nfs/dbraw/zinc/94/10/58/211941058.db2.gz LQDQMETWAZUWMS-UHFFFAOYSA-N 0 0 381.270 3.501 50 30 GHEARN C=CCOc1ccc(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)cc1 ZINC000006747714 209142776 /nfs/dbraw/zinc/14/27/76/209142776.db2.gz ACTQDCFJGIFKCN-UHFFFAOYSA-N 0 0 381.388 3.571 50 30 GHEARN C=CCOc1cccc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)c1 ZINC000006510686 209142135 /nfs/dbraw/zinc/14/21/35/209142135.db2.gz FLRZCULYHSPQRO-BOPFTXTBSA-N 0 0 395.411 3.622 50 30 GHEARN N#Cc1ccc(F)cc1CNc1cccc(S(=O)(=O)N2CCCCCC2)c1 ZINC000095965808 211288914 /nfs/dbraw/zinc/28/89/14/211288914.db2.gz FPCLMHGVLNRJNH-UHFFFAOYSA-N 0 0 387.480 3.874 50 30 GHEARN N#Cc1ccnc(N2CCC(CO)(Cc3ccccc3C(F)(F)F)CC2)c1 ZINC000067741504 211019810 /nfs/dbraw/zinc/01/98/10/211019810.db2.gz CYJWKPUVCSOIPW-UHFFFAOYSA-N 0 0 375.394 3.794 50 30 GHEARN Cc1ccc(OCc2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1 ZINC000054061540 210875946 /nfs/dbraw/zinc/87/59/46/210875946.db2.gz YWTWENTVPGMMIL-UHFFFAOYSA-N 0 0 388.471 3.756 50 30 GHEARN CCCCC(=O)N1CCN(c2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000020827359 210363045 /nfs/dbraw/zinc/36/30/45/210363045.db2.gz LHFCDRPPPKDUEQ-UHFFFAOYSA-N 0 0 398.551 3.767 50 30 GHEARN COc1cccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)c(C#N)c(N)n2)c1 ZINC000020330808 210329113 /nfs/dbraw/zinc/32/91/13/210329113.db2.gz FXEAZNXFUSTWFZ-UHFFFAOYSA-N 0 0 391.427 3.904 50 30 GHEARN N#Cc1cccnc1N1CCC[C@H](CCC(=O)NCc2ccccc2Cl)C1 ZINC000095507716 136180283 /nfs/dbraw/zinc/18/02/83/136180283.db2.gz BAEUBFYRANJRGR-MRXNPFEDSA-N 0 0 382.895 3.920 50 30 GHEARN C[C@H](CCC#N)[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 ZINC000409444215 533789474 /nfs/dbraw/zinc/78/94/74/533789474.db2.gz HOBMWYOQKTYRBO-YHEMGIGTSA-N 0 0 389.580 3.888 50 30 biogenic GHEARN C[C@@]1(Cl)C(=O)C(Cl)=C/C(=N/S(=O)(=O)c2ccccc2)[C@@]1(C)Cl ZINC000103726728 534270137 /nfs/dbraw/zinc/27/01/37/534270137.db2.gz KIIBTDLCWOAIKI-HSVRQYNYSA-N 0 0 380.680 3.517 50 30 GHEARN C#CCN(Cc1ccccc1Cl)C(=O)c1ccc(CSc2nc[nH]n2)o1 ZINC000055243985 518260535 /nfs/dbraw/zinc/26/05/35/518260535.db2.gz MBLQFTBCIGOFBS-UHFFFAOYSA-N 0 0 386.864 3.619 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)s1 ZINC000017080463 518464082 /nfs/dbraw/zinc/46/40/82/518464082.db2.gz WWNIBBAHKUWHRD-OVCLIPMQSA-N 0 0 393.715 3.867 50 30 GHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccccn3)c(C)c12 ZINC000006673071 518611129 /nfs/dbraw/zinc/61/11/29/518611129.db2.gz CSFLYOLFDKVKQD-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccccc1C ZINC000006760154 518798296 /nfs/dbraw/zinc/79/82/96/518798296.db2.gz VPFNNEWMEMIUJD-UHFFFAOYSA-N 0 0 393.443 3.647 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C1(c2ccc(OC)cc2)CC1 ZINC000055255304 518798596 /nfs/dbraw/zinc/79/85/96/518798596.db2.gz UVIIRDQGLCFREC-UHFFFAOYSA-N 0 0 389.455 3.992 50 30 GHEARN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 ZINC000003227289 518813712 /nfs/dbraw/zinc/81/37/12/518813712.db2.gz HLEHKBKSKLKBLH-UHFFFAOYSA-N 0 0 395.864 3.517 50 30 GHEARN C=CCOc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC ZINC000002109563 519012383 /nfs/dbraw/zinc/01/23/83/519012383.db2.gz NMEDBLQBRSKUFL-BYUVYSIJSA-N 0 0 390.483 3.897 50 30 biogenic GHEARN C=CCSc1ccccc1NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O ZINC000009313599 519077334 /nfs/dbraw/zinc/07/73/34/519077334.db2.gz ARUFHSQOHUBJNY-UHFFFAOYSA-N 0 0 387.505 3.548 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCCCC)cc1)CC(=O)N2 ZINC000021784572 519081865 /nfs/dbraw/zinc/08/18/65/519081865.db2.gz ZPPOLFLFRLNRQG-HNNXBMFYSA-N 0 0 385.489 3.701 50 30 GHEARN C=CCn1c(=S)n(CN2CCOCC2)nc1-c1ccc(Cl)cc1Cl ZINC000019596956 519165259 /nfs/dbraw/zinc/16/52/59/519165259.db2.gz DYVODTYJNWADOS-UHFFFAOYSA-N 0 0 385.320 3.864 50 30 GHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)Cc2ccc(C)cc2)nc1C ZINC000024927680 519197761 /nfs/dbraw/zinc/19/77/61/519197761.db2.gz YANABNVSMSPUFA-UHFFFAOYSA-N 0 0 385.518 3.674 50 30 GHEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 ZINC000005619015 519268813 /nfs/dbraw/zinc/26/88/13/519268813.db2.gz RPBPQMNABUSJAR-CQSZACIVSA-N 0 0 395.484 3.748 50 30 GHEARN CCCNC(=O)c1c(/N=C/c2ccc(COc3ccccc3C)o2)cnn1C ZINC000002798327 519897802 /nfs/dbraw/zinc/89/78/02/519897802.db2.gz WEMUTVPYRHZXNM-FSJBWODESA-N 0 0 380.448 3.791 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC ZINC000019315154 520509475 /nfs/dbraw/zinc/50/94/75/520509475.db2.gz GWXKVZDGZOFZDJ-LJQANCHMSA-N 0 0 385.460 3.625 50 30 GHEARN CCOc1cc(/C=N/NS(=O)(=O)c2ccc([C@@H](C)CC)cc2)ccc1O ZINC000017076991 520642895 /nfs/dbraw/zinc/64/28/95/520642895.db2.gz JMNSRVQCVDHYLL-ZXOFLVKFSA-N 0 0 376.478 3.617 50 30 GHEARN N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000004175442 534542225 /nfs/dbraw/zinc/54/22/25/534542225.db2.gz VFGNJKQLTXOBJZ-LPYMAVHISA-N 0 0 393.384 3.787 50 30 GHEARN CCCCn1c(C)c(C)nc1SCc1nc2ccccc2c(=O)n1CC#N ZINC000026121950 521362719 /nfs/dbraw/zinc/36/27/19/521362719.db2.gz UNTHWPHAUUXDGD-UHFFFAOYSA-N 0 0 381.505 3.826 50 30 GHEARN CCOC(=O)c1sc(N=NCc2ccc(OC(C)C)c(OC)c2)nc1C ZINC000004070748 521610930 /nfs/dbraw/zinc/61/09/30/521610930.db2.gz FTJJBNGOVBMRLH-VXLYETTFSA-N 0 0 377.466 3.870 50 30 GHEARN CCOc1ncccc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000007159343 521615800 /nfs/dbraw/zinc/61/58/00/521615800.db2.gz LPMVKVAAKAGPOF-CPNJWEJPSA-N 0 0 380.444 3.518 50 30 GHEARN CCCn1cc(CNC(=NC(=O)c2ccccc2)Nc2ccccc2)c(C)n1 ZINC000032972757 521650693 /nfs/dbraw/zinc/65/06/93/521650693.db2.gz DGGQJWHHPHCGKW-UHFFFAOYSA-N 0 0 375.476 4.000 50 30 GHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 ZINC000002927338 521709512 /nfs/dbraw/zinc/70/95/12/521709512.db2.gz JYPGJLSMGBCXNI-IBGZPJMESA-N 0 0 387.501 3.656 50 30 GHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3ccccc3OC)C(=O)N2C)cc1 ZINC000100279490 521940624 /nfs/dbraw/zinc/94/06/24/521940624.db2.gz MSWSJGTUUVIKPX-WIQPNEMMSA-N 0 0 382.441 3.716 50 30 GHEARN COC(=O)C(CC(=O)c1ccc(Br)cc1)=Nc1ccc(OC)cc1 ZINC000100274415 522739505 /nfs/dbraw/zinc/73/95/05/522739505.db2.gz RAQMXOQWRYJWEH-WJDWOHSUSA-N 0 0 390.233 3.809 50 30 GHEARN COC(=O)C(C(=O)CSc1nc2ccccc2s1)=C1Nc2ccccc2N1 ZINC000006016589 522744445 /nfs/dbraw/zinc/74/44/45/522744445.db2.gz QFBHMZPEONUICG-UHFFFAOYSA-N 0 0 397.481 3.880 50 30 GHEARN COc1cc(OC)cc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)c1 ZINC000013479746 522881846 /nfs/dbraw/zinc/88/18/46/522881846.db2.gz CRYWRILZWVNKGC-ZRBLBEILSA-N 0 0 399.450 3.694 50 30 GHEARN CN=C(Nc1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000005034703 523671105 /nfs/dbraw/zinc/67/11/05/523671105.db2.gz TWGXDJIQAJPNNO-HNNXBMFYSA-N 0 0 391.855 3.751 50 30 GHEARN CN1c2ccccc2C(C)(C)C1=CC(=O)COC(=O)c1ccccc1[N+](=O)[O-] ZINC000032941929 524034277 /nfs/dbraw/zinc/03/42/77/524034277.db2.gz PQEYETABINEADL-UNOMPAQXSA-N 0 0 380.400 3.632 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2C)c1 ZINC000005862446 524409988 /nfs/dbraw/zinc/40/99/88/524409988.db2.gz QLOXQEJHKBITNL-UHFFFAOYSA-N 0 0 395.488 3.731 50 30 GHEARN COc1ccnc(Oc2ccccc2)c1C(=O)N=CNOCc1ccccc1F ZINC000017992748 524853836 /nfs/dbraw/zinc/85/38/36/524853836.db2.gz AGMBCXJFPCZASO-UHFFFAOYSA-N 0 0 395.390 3.912 50 30 GHEARN C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1 ZINC000017084009 525929305 /nfs/dbraw/zinc/92/93/05/525929305.db2.gz RUCVLJSZUVCTEN-ZDUSSCGKSA-N 0 0 385.420 3.523 50 30 GHEARN N#CCCN(C(=O)COc1ncnc2sc3c(c21)CCC3)c1ccccc1 ZINC000003249887 526450885 /nfs/dbraw/zinc/45/08/85/526450885.db2.gz LYFITSSGKFETKH-UHFFFAOYSA-N 0 0 378.457 3.506 50 30 GHEARN N#CCSc1nc2ccc(Cl)cc2c2nc(=O)c(-c3ccc(F)cc3)nn12 ZINC000095469518 526479145 /nfs/dbraw/zinc/47/91/45/526479145.db2.gz GMISMRXNUOLEJF-UHFFFAOYSA-N 0 0 397.822 3.713 50 30 GHEARN Brc1ccc(OCCOc2ccc(C=Nc3nc[nH]n3)cc2)cc1 ZINC000004511452 526642490 /nfs/dbraw/zinc/64/24/90/526642490.db2.gz PWCJGUDOYZTJCX-YBFXNURJSA-N 0 0 387.237 3.776 50 30 GHEARN O=C(Nc1nnc(-c2ccccc2)s1)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000040131195 526962476 /nfs/dbraw/zinc/96/24/76/526962476.db2.gz SXDRDCFAXJGGLS-UHFFFAOYSA-N 0 0 391.456 3.972 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@H](c3cccc(F)c3)C12 ZINC000017016579 527024377 /nfs/dbraw/zinc/02/43/77/527024377.db2.gz CBLSHPXGEFVYRK-RNODOKPDSA-N 0 0 376.391 3.539 50 30 GHEARN CC(=O)Nc1cccc(C(=O)/C=C\c2c(C)nn3c2nccc3C(F)(F)F)c1 ZINC000096993385 527031651 /nfs/dbraw/zinc/03/16/51/527031651.db2.gz JKMLMXWGOBYLBA-SREVYHEPSA-N 0 0 388.349 3.911 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000004670329 527136121 /nfs/dbraw/zinc/13/61/21/527136121.db2.gz RRBMCCAHFZDGNW-UHFFFAOYSA-N 0 0 399.243 3.611 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1cccc(F)c1 ZINC000032972427 527628792 /nfs/dbraw/zinc/62/87/92/527628792.db2.gz RNUNXIZNVWUKHO-UHFFFAOYSA-N 0 0 397.429 3.713 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(F)cc2)NCc2cccnc2)c1 ZINC000046127311 570210505 /nfs/dbraw/zinc/21/05/05/570210505.db2.gz ALKXFFDRAPZKKS-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1cccc(F)c1)c1ccc(Cl)cc1 ZINC000046131813 570211932 /nfs/dbraw/zinc/21/19/32/570211932.db2.gz CXJGOFDMMYFAJZ-QGZVFWFLSA-N 0 0 375.831 3.856 50 30 GHEARN C#CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C1CCCCC1 ZINC000011818580 570234522 /nfs/dbraw/zinc/23/45/22/570234522.db2.gz LGTKUBPLJMTFOU-UHFFFAOYSA-N 0 0 380.444 3.864 50 30 GHEARN N#Cc1cccc(S(=O)(=O)NCc2ccccc2COc2ccccc2)c1 ZINC000010681004 570249305 /nfs/dbraw/zinc/24/93/05/570249305.db2.gz SWKRQYFUVHQBGT-UHFFFAOYSA-N 0 0 378.453 3.616 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccnc1 ZINC000000731880 570254188 /nfs/dbraw/zinc/25/41/88/570254188.db2.gz UGDXZCYCPHJSEX-UHFFFAOYSA-N 0 0 395.488 3.574 50 30 GHEARN COc1cc(NC(=O)[C@H](C#N)Cc2cn(C)c3ccccc23)cc(OC)c1OC ZINC000049544282 570268804 /nfs/dbraw/zinc/26/88/04/570268804.db2.gz XAPMQNQOEVCMLT-AWEZNQCLSA-N 0 0 393.443 3.525 50 30 GHEARN Cc1ccc(S(=O)(=O)OC[C@]2(C)[C@H]3C[C@@]3(C(C)C)CC23OCCO3)cc1 ZINC000071786585 570272331 /nfs/dbraw/zinc/27/23/31/570272331.db2.gz PSDWIHWWEDJTHJ-QRVBRYPASA-N 0 0 380.506 3.516 50 30 GHEARN Cc1cccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)n1 ZINC000053319239 570281347 /nfs/dbraw/zinc/28/13/47/570281347.db2.gz NKCLIHSKBNICFR-NSHDSACASA-N 0 0 382.182 3.523 50 30 GHEARN Clc1cc(Cl)c(OCCOc2ccccc2)c(/C=N/n2cnnc2)c1 ZINC000002978019 570321585 /nfs/dbraw/zinc/32/15/85/570321585.db2.gz VIRMFYQNGNYLAH-LSHDLFTRSA-N 0 0 377.231 3.925 50 30 GHEARN C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nnc1-c1cccnc1 ZINC000000781889 570324721 /nfs/dbraw/zinc/32/47/21/570324721.db2.gz RBFXXSOQVWYPIK-UHFFFAOYSA-N 0 0 375.457 3.982 50 30 GHEARN N#Cc1cccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 ZINC000023641803 570328897 /nfs/dbraw/zinc/32/88/97/570328897.db2.gz QEZFIONRNGFLSC-UHFFFAOYSA-N 0 0 380.734 3.609 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccnc2)o1 ZINC000000796038 570335983 /nfs/dbraw/zinc/33/59/83/570335983.db2.gz AZDUUAVSKYQIDB-FQEVSTJZSA-N 0 0 388.423 3.804 50 30 GHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)s1 ZINC000006295165 570364681 /nfs/dbraw/zinc/36/46/81/570364681.db2.gz PJBNHBGFTATDNH-MRXNPFEDSA-N 0 0 395.440 3.526 50 30 GHEARN CN(C)/C=N/c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1 ZINC000004300451 570366521 /nfs/dbraw/zinc/36/65/21/570366521.db2.gz LLCMFTYOPFBLFX-FRKPEAEDSA-N 0 0 390.321 3.797 50 30 GHEARN CN1CCN(c2ccc(/C=C3\Sc4ccccc4C3=O)cc2[N+](=O)[O-])CC1 ZINC000004320379 570367587 /nfs/dbraw/zinc/36/75/87/570367587.db2.gz OBKVEGSZDNHKMF-UYRXBGFRSA-N 0 0 381.457 3.676 50 30 GHEARN CCCCOc1ccccc1[C@H]1C(C(=O)OCC)=C(N)OC2=C1C(=O)CCC2 ZINC000006310752 570376394 /nfs/dbraw/zinc/37/63/94/570376394.db2.gz FMADZWLYLGJEBY-GOSISDBHSA-N 0 0 385.460 3.720 50 30 GHEARN COc1ccccc1OCC#CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 ZINC000090610372 570385743 /nfs/dbraw/zinc/38/57/43/570385743.db2.gz GATXZIGGNSJCAK-UHFFFAOYSA-N 0 0 387.863 3.705 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002885281 570391042 /nfs/dbraw/zinc/39/10/42/570391042.db2.gz YQGXTWIPSZCLLF-UHFFFAOYSA-N 0 0 382.464 3.925 50 30 GHEARN CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1 ZINC000004846029 570411951 /nfs/dbraw/zinc/41/19/51/570411951.db2.gz ZAVWHGPFHGNZNN-IBGZPJMESA-N 0 0 399.443 3.602 50 30 GHEARN CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(C)c(C)c(C)c2C#N)cc1 ZINC000005089133 570414812 /nfs/dbraw/zinc/41/48/12/570414812.db2.gz XZTPWOMYHYEUAC-AWEZNQCLSA-N 0 0 382.489 3.956 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1OC ZINC000004986755 570421624 /nfs/dbraw/zinc/42/16/24/570421624.db2.gz AFBQJBAHWZPCMU-KBPBESRZSA-N 0 0 383.469 3.770 50 30 GHEARN COC(=O)c1ccc([C@@H]2[C@H](C(C)=O)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1 ZINC000245312298 570435388 /nfs/dbraw/zinc/43/53/88/570435388.db2.gz TTYFPQQXVOHDAF-FSSWDIPSSA-N 0 0 397.434 3.589 50 30 GHEARN CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)c(O)c1 ZINC000244874710 570458202 /nfs/dbraw/zinc/45/82/02/570458202.db2.gz XFZLAQRKKONWHG-UHFFFAOYSA-N 0 0 381.505 3.976 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3[C@H](C)COC[C@@H]3C)C2=O)cc1C ZINC000226758112 570461346 /nfs/dbraw/zinc/46/13/46/570461346.db2.gz VJQBNUJOZXOSCL-XDPQWZOCSA-N 0 0 377.488 3.838 50 30 GHEARN COc1ccc(/C=C/C(=O)c2ccnn2C)cc1Cn1nc(C)c(Cl)c1C ZINC000006526443 570466115 /nfs/dbraw/zinc/46/61/15/570466115.db2.gz WQEYQAOSGNURTB-FNORWQNLSA-N 0 0 384.867 3.840 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC)C1=C(CCCC1=O)N2 ZINC000006355789 570477898 /nfs/dbraw/zinc/47/78/98/570477898.db2.gz WAGBFJNWXCRKFH-INIZCTEOSA-N 0 0 397.500 3.845 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006564495 570478758 /nfs/dbraw/zinc/47/87/58/570478758.db2.gz NGLCOUMYXHNXEU-GOSISDBHSA-N 0 0 380.400 3.973 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000006622656 570485281 /nfs/dbraw/zinc/48/52/81/570485281.db2.gz KPWZCQQITRBHAG-FQEVSTJZSA-N 0 0 388.398 3.999 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 ZINC000005183731 570496887 /nfs/dbraw/zinc/49/68/87/570496887.db2.gz ORUBIOYKLBIVBS-OAQYLSRUSA-N 0 0 382.533 3.898 50 30 GHEARN CC(C)[C@H](CC#N)OC(=O)CCc1nc(-c2cc(Br)cs2)no1 ZINC000072310784 570536795 /nfs/dbraw/zinc/53/67/95/570536795.db2.gz XRSJZBCFVCKKIJ-NSHDSACASA-N 0 0 398.282 3.975 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc(O)c(O)c1)Nc1ccccc1-2 ZINC000002977480 570539479 /nfs/dbraw/zinc/53/94/79/570539479.db2.gz PZIXHZICNOFPOX-QGZVFWFLSA-N 0 0 380.429 3.731 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000008996599 570545997 /nfs/dbraw/zinc/54/59/97/570545997.db2.gz BYPSQJYNMBUWPY-GOSISDBHSA-N 0 0 378.359 3.592 50 30 GHEARN CCOc1ccc(C(=O)C=C2NCCc3cc(OC)c(OC)cc32)cc1OCC ZINC000005353464 570559806 /nfs/dbraw/zinc/55/98/06/570559806.db2.gz UIDMDMZUFGQPPM-JXAWBTAJSA-N 0 0 397.471 3.871 50 30 biogenic GHEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000005377153 570569647 /nfs/dbraw/zinc/56/96/47/570569647.db2.gz KLMRJEAUFFHLGG-KUHUBIRLSA-N 0 0 377.835 3.742 50 30 GHEARN C=CCNC(=O)COc1ccccc1-c1noc(/C=C/c2ccc(F)cc2)n1 ZINC000040488366 570592682 /nfs/dbraw/zinc/59/26/82/570592682.db2.gz NBISCHNGWWTGIH-FMIVXFBMSA-N 0 0 379.391 3.727 50 30 GHEARN CN(CC(=O)Nc1ccc(N(C)Cc2ccccc2)cc1)c1ccc(C#N)cn1 ZINC000062269535 570598189 /nfs/dbraw/zinc/59/81/89/570598189.db2.gz RMIIKYLKPJNBJF-UHFFFAOYSA-N 0 0 385.471 3.665 50 30 GHEARN COCCn1c(C)cc(C(=O)C(=O)Nc2nnc(Cc3ccccc3)s2)c1C ZINC000006800435 570601035 /nfs/dbraw/zinc/60/10/35/570601035.db2.gz KNPJKVTXLGBCPP-UHFFFAOYSA-N 0 0 398.488 3.665 50 30 GHEARN CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1C ZINC000005470756 570604927 /nfs/dbraw/zinc/60/49/27/570604927.db2.gz XNIZYUPEFDTKJU-UHFFFAOYSA-N 0 0 386.433 3.571 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000005476048 570606687 /nfs/dbraw/zinc/60/66/87/570606687.db2.gz SGRBLLYRTVPNNU-WFASDCNBSA-N 0 0 395.297 3.793 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3cccc(O)c3)C12 ZINC000012408559 570663093 /nfs/dbraw/zinc/66/30/93/570663093.db2.gz BETPWRJQEJECOB-PIGZYNQJSA-N 0 0 380.429 3.816 50 30 GHEARN COc1ccc(N2CC(=O)C(c3nc(-c4ccc(C)cc4)cs3)=C2N)cc1 ZINC000005659286 570680566 /nfs/dbraw/zinc/68/05/66/570680566.db2.gz AUGPWKLOJNJSOY-UHFFFAOYSA-N 0 0 377.469 3.844 50 30 GHEARN C=CCN(C(=O)CSc1nnc(N)s1)c1nc(-c2ccccc2)cs1 ZINC000006904840 570697541 /nfs/dbraw/zinc/69/75/41/570697541.db2.gz UIAIFTDYKIEFGC-UHFFFAOYSA-N 0 0 389.531 3.555 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CN1c2ccccc2O[C@@H](C)C1=O ZINC000014711958 570718049 /nfs/dbraw/zinc/71/80/49/570718049.db2.gz TXYNHDJAHZEAGN-ZDUSSCGKSA-N 0 0 390.892 3.730 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(F)cc1 ZINC000004736236 570729531 /nfs/dbraw/zinc/72/95/31/570729531.db2.gz UBJQFBUUTKHYPC-LLVKDONJSA-N 0 0 389.481 3.846 50 30 GHEARN Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C1CCN(c2oc(C)nc2C#N)CC1 ZINC000189132182 570739531 /nfs/dbraw/zinc/73/95/31/570739531.db2.gz XIJXIZIHDDSDQL-QGZVFWFLSA-N 0 0 396.491 3.802 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cc2cccc3c2n(c1=O)CCC3 ZINC000524731900 570766765 /nfs/dbraw/zinc/76/67/65/570766765.db2.gz OMTLMEQZMBLZHO-HNNXBMFYSA-N 0 0 377.440 3.621 50 30 biogenic GHEARN CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cc2cccc3c2n(c1=O)CCC3 ZINC000524731901 570766809 /nfs/dbraw/zinc/76/68/09/570766809.db2.gz OMTLMEQZMBLZHO-OAHLLOKOSA-N 0 0 377.440 3.621 50 30 biogenic GHEARN COc1cccc(NC(=O)CN(C)Cc2cc(=O)oc3c(C)c(O)ccc23)c1 ZINC000082107519 570791261 /nfs/dbraw/zinc/79/12/61/570791261.db2.gz STHVOANEGTWFDY-UHFFFAOYSA-N 0 0 382.416 3.536 50 30 GHEARN O=[N+]([O-])c1ccc(N2CCCCC2)cc1/C=N/NC(=S)NCc1ccccc1 ZINC000005899689 570802148 /nfs/dbraw/zinc/80/21/48/570802148.db2.gz MGDKSGZTRBPTIO-PXLXIMEGSA-N 0 0 397.504 3.583 50 30 GHEARN CCc1ccc2oc(=O)cc(CN3CCN(Cc4cccc(C#N)c4)CC3)c2c1 ZINC000033088025 570807290 /nfs/dbraw/zinc/80/72/90/570807290.db2.gz UVKMGZGGQRPFRQ-UHFFFAOYSA-N 0 0 387.483 3.545 50 30 GHEARN C=C(C)COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1OC ZINC000001878374 570822012 /nfs/dbraw/zinc/82/20/12/570822012.db2.gz QBDFATXJHXCPJA-GHTZIAJQSA-N 0 0 392.455 3.820 50 30 biogenic GHEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 ZINC000007307023 570827983 /nfs/dbraw/zinc/82/79/83/570827983.db2.gz VLBGZUPUNCTUIO-HNNXBMFYSA-N 0 0 383.498 3.736 50 30 GHEARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(C#N)cc2)n2ncnc2N1 ZINC000004705307 570854208 /nfs/dbraw/zinc/85/42/08/570854208.db2.gz PZNPVUUBFWSKNJ-SFHVURJKSA-N 0 0 390.834 3.731 50 30 GHEARN CCN(CC)c1ccc(C2=Nc3ncnn3/C2=N/Cc2ccc(F)cc2)cc1 ZINC000102651040 570855539 /nfs/dbraw/zinc/85/55/39/570855539.db2.gz MBXGQVVBHCHXNR-BSYVCWPDSA-N 0 0 376.439 3.845 50 30 GHEARN C=C[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](F)[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000004039911 570923817 /nfs/dbraw/zinc/92/38/17/570923817.db2.gz SOTZQOZKBZEYBX-UXVWDQBTSA-N 0 0 394.527 3.941 50 30 biogenic GHEARN CC(=NO[C@H](C)C(=O)Nc1ccc2c(c1)OCCCO2)c1sc(C)nc1C ZINC000252474704 570964254 /nfs/dbraw/zinc/96/42/54/570964254.db2.gz KNVLOBQHYGNGMR-CYBMUJFWSA-N 0 0 389.477 3.689 50 30 GHEARN CCCCNC(=O)N(O)[C@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004794968 570993840 /nfs/dbraw/zinc/99/38/40/570993840.db2.gz WAWJRBSCPZJQOD-YXHQGMJNSA-N 0 0 386.568 3.721 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCCC3)cc1 ZINC000005753618 570998356 /nfs/dbraw/zinc/99/83/56/570998356.db2.gz XVDAKKXTMLJWGR-UHFFFAOYSA-N 0 0 385.423 3.781 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(C)c1)NC[C@H]1CCCO1 ZINC000046132217 571023845 /nfs/dbraw/zinc/02/38/45/571023845.db2.gz XDBGSPNWEMNPHI-GOSISDBHSA-N 0 0 381.476 3.689 50 30 GHEARN N#Cc1ccccc1OCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1 ZINC000007734789 571027132 /nfs/dbraw/zinc/02/71/32/571027132.db2.gz JBURERXJHKXIOV-UHFFFAOYSA-N 0 0 378.428 3.637 50 30 GHEARN C=CCn1nnnc1NCc1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000004943004 571042782 /nfs/dbraw/zinc/04/27/82/571042782.db2.gz VLVHXYLWTLDQIW-UHFFFAOYSA-N 0 0 385.855 3.712 50 30 GHEARN COc1ccc2c(c1)CCCC2=NOCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000254792599 844262975 /nfs/dbraw/zinc/26/29/75/844262975.db2.gz YFNFWTUVMKUBTA-UHFFFAOYSA-N 0 0 384.388 3.727 50 30 GHEARN C[C@@H]1CCC[C@@H](NC(=O)CN2CCN(C(=O)C[C@@H]3C[C@H]3c3ccccc3)CC2)C1 ZINC000328879113 838283995 /nfs/dbraw/zinc/28/39/95/838283995.db2.gz LGQUROKWWNXKEM-ZDFPQIBNSA-N 0 0 397.563 3.860 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)c1cc([C@H](C)Cc2ccc3c(c2)OCO3)no1 ZINC000299780730 840775472 /nfs/dbraw/zinc/77/54/72/840775472.db2.gz CKNVATDGAYHYSX-OAHLLOKOSA-N 0 0 392.411 3.618 50 30 GHEARN COc1ccc(-c2cc(C(=O)Nc3n[nH]c(C)c3C#N)nn2-c2ccccc2)cc1 ZINC000225700902 861255288 /nfs/dbraw/zinc/25/52/88/861255288.db2.gz FXFSDFHICXCILE-UHFFFAOYSA-N 0 0 398.426 3.703 50 30 GHEARN C[C@]1(C(=O)Nc2ccc(N3CCC(O)CC3)c(C#N)c2)CCCc2ccccc21 ZINC000079067084 846648320 /nfs/dbraw/zinc/64/83/20/846648320.db2.gz PBQQWKKXKSGSPK-DEOSSOPVSA-N 0 0 389.499 3.752 50 30 GHEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000230163340 862165764 /nfs/dbraw/zinc/16/57/64/862165764.db2.gz GLSBXRNICAUPGK-VLKVRNBHSA-N 0 0 393.443 3.604 50 30 GHEARN Cc1nc(S[C@@H](C)C(=O)N2CCCC2)c(C#N)cc1C(=O)Nc1ccccc1 ZINC000057597291 862188003 /nfs/dbraw/zinc/18/80/03/862188003.db2.gz BCWRJZOQAHRAOH-HNNXBMFYSA-N 0 0 394.500 3.617 50 30 GHEARN N#Cc1ccc(C[C@H](C(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc2)cc1 ZINC000003300859 862324345 /nfs/dbraw/zinc/32/43/45/862324345.db2.gz QFQHRAJUQVUGOD-FQEVSTJZSA-N 0 0 398.418 3.967 50 30 GHEARN CCOc1ccc2oc(C(=O)OCC(=O)Nc3sccc3C#N)c(C)c2c1 ZINC000003334720 862347409 /nfs/dbraw/zinc/34/74/09/862347409.db2.gz JZNMCHLLJBNTCZ-UHFFFAOYSA-N 0 0 384.413 3.869 50 30 GHEARN CCc1ccc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000009110127 856793429 /nfs/dbraw/zinc/79/34/29/856793429.db2.gz JWPXIVWVMGMUSJ-IEBWSBKVSA-N 0 0 388.467 3.724 50 30 GHEARN N#Cc1ccc(S(=O)(=O)NCc2ccccc2COCc2ccccc2)cc1 ZINC000032441874 862927140 /nfs/dbraw/zinc/92/71/40/862927140.db2.gz ZLZJBCZFMXBMLY-UHFFFAOYSA-N 0 0 392.480 3.754 50 30 GHEARN COc1ccc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001211678 860414173 /nfs/dbraw/zinc/41/41/73/860414173.db2.gz KRAMDWRVYBZBEI-ZBJSNUHESA-N 0 0 377.356 3.608 50 30 GHEARN C(=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Cc1ccccc1 ZINC000252641862 866992089 /nfs/dbraw/zinc/99/20/89/866992089.db2.gz ZHCCBUOEUSYRPQ-IUVWGXFWSA-N 0 0 391.523 3.963 50 30 GHEARN CC(C)N1C(=O)[C@H](CC(=O)NCc2ccccc2)SC1=Nc1ccccc1 ZINC000252630007 882736504 /nfs/dbraw/zinc/73/65/04/882736504.db2.gz USFKWERWVJRKPD-SFHVURJKSA-N 0 0 381.501 3.733 50 30 GHEARN C[Si](C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F ZINC000169806232 882996162 /nfs/dbraw/zinc/99/61/62/882996162.db2.gz PMUJBDOVBQRNLP-UHFFFAOYSA-N 0 0 392.268 3.900 50 30 GHEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@@H]1c1ccsc1 ZINC000058232330 900909640 /nfs/dbraw/zinc/90/96/40/900909640.db2.gz DDOCGPFNBMMULN-GOSISDBHSA-N 0 0 377.473 3.581 50 30 GHEARN CC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1cccc2ccccc21 ZINC000254411719 916685978 /nfs/dbraw/zinc/68/59/78/916685978.db2.gz PFTFFQXWAAZGPR-UHFFFAOYSA-N 0 0 383.429 3.759 50 30 GHEARN Cc1sc(=O)n(CCC(=O)N[C@H](C#N)c2ccc(Cl)c(Cl)c2)c1C ZINC000115377795 919450235 /nfs/dbraw/zinc/45/02/35/919450235.db2.gz YPWMPLMGXIPUGR-CQSZACIVSA-N 0 0 384.288 3.605 50 30 GHEARN CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1O[C@H](C)C(=O)N(C)C ZINC000008777195 922304846 /nfs/dbraw/zinc/30/48/46/922304846.db2.gz ZDZXNCMOXSCRAK-OQRGYWNNSA-N 0 0 392.455 3.709 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)C(=O)CC ZINC000036119734 934711259 /nfs/dbraw/zinc/71/12/59/934711259.db2.gz HMESGPQSXMGDGV-IBGZPJMESA-N 0 0 398.528 3.678 50 30 GHEARN CN(C)S(=O)(=O)c1ccc(C(=O)/C=C\c2ccccc2C(F)(F)F)cc1 ZINC000096792395 231001234 /nfs/dbraw/zinc/00/12/34/231001234.db2.gz OJSOHCPCFRIJPD-XFXZXTDPSA-N 0 0 383.391 3.852 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019138248 210229878 /nfs/dbraw/zinc/22/98/78/210229878.db2.gz ZAAZUADPYCWTFD-GOSISDBHSA-N 0 0 378.384 3.668 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccc(F)c1 ZINC000018189096 210217112 /nfs/dbraw/zinc/21/71/12/210217112.db2.gz CNHIBCCWXSLOQE-HXUWFJFHSA-N 0 0 378.403 3.834 50 30 GHEARN O=c1[nH][nH]c2c1[C@H](c1ccccc1O)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018196967 210216936 /nfs/dbraw/zinc/21/69/36/210216936.db2.gz LGZNPSPXOMMPHM-QLJPJBMISA-N 0 0 379.441 3.841 50 30 GHEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197658 210216302 /nfs/dbraw/zinc/21/63/02/210216302.db2.gz QKICWWUZNWHAOB-VLIAUNLRSA-N 0 0 391.500 3.821 50 30 GHEARN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000018158929 210213999 /nfs/dbraw/zinc/21/39/99/210213999.db2.gz PMHTVKYQOGZQCC-HXUWFJFHSA-N 0 0 388.398 3.999 50 30 GHEARN COc1cc(/C=C2\COc3ccc(Br)cc3C2=O)cc(OC)c1O ZINC000012983603 210039831 /nfs/dbraw/zinc/03/98/31/210039831.db2.gz ROCLMZWPMIYBBY-VZUCSPMQSA-N 0 0 391.217 3.831 50 30 GHEARN CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)o1 ZINC000012880719 210022303 /nfs/dbraw/zinc/02/23/03/210022303.db2.gz QHFVJHNZWORNMU-UHFFFAOYSA-N 0 0 380.429 3.738 50 30 GHEARN CNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 ZINC000008175168 209765859 /nfs/dbraw/zinc/76/58/59/209765859.db2.gz BDFZGOJXLTYDPE-SECBINFHSA-N 0 0 393.563 3.901 50 30 GHEARN Cc1cc(C(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C)n1-c1ccc(F)cc1 ZINC000007463024 209731219 /nfs/dbraw/zinc/73/12/19/209731219.db2.gz NCEQFENZXXEOKM-UHFFFAOYSA-N 0 0 377.419 3.766 50 30 GHEARN Cc1c(C(=O)Nc2ccccc2C#N)sc2nc3n(c(=O)c12)CCCCC3 ZINC000006840691 209696951 /nfs/dbraw/zinc/69/69/51/209696951.db2.gz AATDBZNNPUYHID-UHFFFAOYSA-N 0 0 378.457 3.617 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1 ZINC000006820347 209694253 /nfs/dbraw/zinc/69/42/53/209694253.db2.gz OKSAQYKNQBJYKH-GUYCJALGSA-N 0 0 383.394 3.978 50 30 GHEARN Cc1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)n1Cc1ccccc1 ZINC000003457726 209437879 /nfs/dbraw/zinc/43/78/79/209437879.db2.gz LUYXNXANHJVXDL-CQSZACIVSA-N 0 0 377.473 3.626 50 30 GHEARN N#Cc1c(NC(=O)COc2cccc(Br)c2)sc2c1CCC2 ZINC000002495495 209368903 /nfs/dbraw/zinc/36/89/03/209368903.db2.gz FOFIWIICPDCWIH-UHFFFAOYSA-N 0 0 377.263 3.888 50 30 GHEARN CCOc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=S)cc1 ZINC000002531755 209368091 /nfs/dbraw/zinc/36/80/91/209368091.db2.gz AGQHVDQJHQIVRP-YDZHTSKRSA-N 0 0 393.468 3.625 50 30 GHEARN N#Cc1c2c(sc1NC(=O)c1cc(-c3ccc4c(c3)OCO4)on1)CCC2 ZINC000002465595 209366749 /nfs/dbraw/zinc/36/67/49/209366749.db2.gz LCOFCBUFTAHBEG-UHFFFAOYSA-N 0 0 379.397 3.744 50 30 GHEARN CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000002096704 209346525 /nfs/dbraw/zinc/34/65/25/209346525.db2.gz SGPVBDXMKZZXGX-LDADJPATSA-N 0 0 397.294 3.550 50 30 GHEARN N#Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccc(Br)cc12 ZINC000001100033 209299567 /nfs/dbraw/zinc/29/95/67/209299567.db2.gz PWDIUJBERCLZSM-UHFFFAOYSA-N 0 0 394.272 3.860 50 30 GHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccccc1 ZINC000001080000 209298407 /nfs/dbraw/zinc/29/84/07/209298407.db2.gz WHEMSCCUAMVRDZ-UTKZUKDTSA-N 0 0 381.428 3.545 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000000626248 209251497 /nfs/dbraw/zinc/25/14/97/209251497.db2.gz YPMDVYICJHXBSE-HXUWFJFHSA-N 0 0 382.504 3.920 50 30 GHEARN COc1cc(/C=C2\Oc3cc(OCC#N)cc(C)c3C2=O)cc(OC)c1OC ZINC000006662915 209233040 /nfs/dbraw/zinc/23/30/40/209233040.db2.gz KRLWTIPEVSLYQH-PXNMLYILSA-N 0 0 381.384 3.539 50 30 biogenic GHEARN CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O ZINC000005854820 209230767 /nfs/dbraw/zinc/23/07/67/209230767.db2.gz HHSIAEXTDYGLPC-ZDLGFXPLSA-N 0 0 397.383 3.932 50 30 GHEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000252515847 212059329 /nfs/dbraw/zinc/05/93/29/212059329.db2.gz OAQPGSCFDRDJSZ-LULLPPNCSA-N 0 0 398.466 3.603 50 30 GHEARN C[C@@H](c1ccc2c(c1)OCCCO2)n1ccnc1-c1ccc(C#CCO)s1 ZINC000077302514 212059165 /nfs/dbraw/zinc/05/91/65/212059165.db2.gz YJMANMGZNUZTLE-HNNXBMFYSA-N 0 0 380.469 3.726 50 30 GHEARN C=CCn1c(SC)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1 ZINC000008873610 209162274 /nfs/dbraw/zinc/16/22/74/209162274.db2.gz SANBRLQNFPQKCJ-UHFFFAOYSA-N 0 0 386.428 3.822 50 30 GHEARN C=C1[C@H](C(=O)Nc2ccc(OCC)cc2)[C@@H]1C(=O)Nc1ccc(OCC)cc1 ZINC000013136076 209164224 /nfs/dbraw/zinc/16/42/24/209164224.db2.gz BHNLUNHGDVNJGF-BGYRXZFFSA-N 0 0 380.444 3.863 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1-c1cccnc1 ZINC000008471511 209160777 /nfs/dbraw/zinc/16/07/77/209160777.db2.gz LBMGINQCVVSEOO-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)COc2ccc(C)cc2)sc2c1CCCC2 ZINC000005027477 209141090 /nfs/dbraw/zinc/14/10/90/209141090.db2.gz ZFEIVHAXTUZJSC-UHFFFAOYSA-N 0 0 384.501 3.869 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2OC)C1=O ZINC000006640987 209142893 /nfs/dbraw/zinc/14/28/93/209142893.db2.gz XGUNTLNXEYMKFP-WDZFZDKYSA-N 0 0 386.654 3.781 50 30 GHEARN C=CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1 ZINC000004033553 209138594 /nfs/dbraw/zinc/13/85/94/209138594.db2.gz SDUHAGJQEKWFHM-OAHLLOKOSA-N 0 0 377.444 3.760 50 30 GHEARN C=CCSc1nnc2c(n1)OC(=C(O)c1ccccc1)Nc1ccccc1-2 ZINC000002878237 211787740 /nfs/dbraw/zinc/78/77/40/211787740.db2.gz WIUGREXUNSHQIV-LJQANCHMSA-N 0 0 376.441 3.830 50 30 GHEARN N#Cc1cccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1 ZINC000169754020 211640442 /nfs/dbraw/zinc/64/04/42/211640442.db2.gz ILXBLHKQOTWNDN-SFHVURJKSA-N 0 0 391.862 3.610 50 30 GHEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1 ZINC000100583730 211388801 /nfs/dbraw/zinc/38/88/01/211388801.db2.gz BUYXXNBDZBYWIR-IBGZPJMESA-N 0 0 391.496 3.955 50 30 GHEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000096345988 211336817 /nfs/dbraw/zinc/33/68/17/211336817.db2.gz KNDZVZRGLBDYCA-LEWJYISDSA-N 0 0 399.498 3.577 50 30 GHEARN N#Cc1ccc(NC(=O)N2CCN(C3CCCCC3)C(=O)C2)c2ccccc12 ZINC000096139091 211307013 /nfs/dbraw/zinc/30/70/13/211307013.db2.gz IDUDJXCLDRADMM-UHFFFAOYSA-N 0 0 376.460 3.720 50 30 GHEARN N#Cc1ccccc1OCc1ccc(C(=O)N2CCC[C@H]2[C@@H]2CCCC2=O)o1 ZINC000095451322 211242559 /nfs/dbraw/zinc/24/25/59/211242559.db2.gz AGTCNPMPCJMOJO-ROUUACIJSA-N 0 0 378.428 3.704 50 30 GHEARN Cc1c(Cl)c(C#N)ccc1N[C@@H](c1nnc(-c2ccc(C#N)cc2)o1)[C@H](C)O ZINC000066097792 210999605 /nfs/dbraw/zinc/99/96/05/210999605.db2.gz XMBUPPIEVAFYHO-KPZWWZAWSA-N 0 0 393.834 3.976 50 30 investigational GHEARN N#Cc1ccccc1COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000021841613 210395622 /nfs/dbraw/zinc/39/56/22/210395622.db2.gz FFAHVASQDHISFG-UHFFFAOYSA-N 0 0 389.377 3.932 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1 ZINC000021279403 210379713 /nfs/dbraw/zinc/37/97/13/210379713.db2.gz ZQCHERBNLZIBAZ-UHFFFAOYSA-N 0 0 391.443 3.922 50 30 GHEARN Cc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c(C#N)c2c1CCCC2 ZINC000020589478 210350022 /nfs/dbraw/zinc/35/00/22/210350022.db2.gz NDPBOSGTNQYLGC-UHFFFAOYSA-N 0 0 391.544 3.660 50 30 GHEARN CC[C@H](C(=O)NC(C)(C)C)n1ccc(-c2cccc(-c3nccnc3C#N)c2)n1 ZINC000020560834 210348646 /nfs/dbraw/zinc/34/86/46/210348646.db2.gz ZELIPHBFVJDJTJ-LJQANCHMSA-N 0 0 388.475 3.745 50 30 GHEARN CCc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(OC(F)F)cc3)=N2)cc1 ZINC000020135549 210317295 /nfs/dbraw/zinc/31/72/95/210317295.db2.gz QSKUAHQEZMKQDS-INIZCTEOSA-N 0 0 387.386 3.772 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccco2)c1 ZINC000005408851 533390730 /nfs/dbraw/zinc/39/07/30/533390730.db2.gz BWXXALLNWJRZTR-GOSISDBHSA-N 0 0 379.368 3.660 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3cccnc3)c(=O)oc2c1C ZINC000006624056 518615544 /nfs/dbraw/zinc/61/55/44/518615544.db2.gz QVYWWSWSYPTOEL-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 biogenic GHEARN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 ZINC000225495716 518645377 /nfs/dbraw/zinc/64/53/77/518645377.db2.gz VLGGNWAJZSEKJJ-PXAZEXFGSA-N 0 0 380.275 3.890 50 30 GHEARN C=CCCC(=O)N1CCCC[C@@H]1C(=O)Nc1cccc(-c2nnc(C)s2)c1 ZINC000011772628 518692473 /nfs/dbraw/zinc/69/24/73/518692473.db2.gz IAGGXZQTCJMTLM-QGZVFWFLSA-N 0 0 384.505 3.799 50 30 GHEARN C=CCNC(=O)c1ccccc1SCC(=O)N[C@H]1CCCc2ccccc21 ZINC000003284714 518943366 /nfs/dbraw/zinc/94/33/66/518943366.db2.gz HVHBAFAFXNJVPC-IBGZPJMESA-N 0 0 380.513 3.888 50 30 GHEARN C=CCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1 ZINC000004973696 519028680 /nfs/dbraw/zinc/02/86/80/519028680.db2.gz OEEREEDTJVOHNS-UHFFFAOYSA-N 0 0 387.439 3.829 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3ccccc3CC)nn2c1C ZINC000003040492 519123143 /nfs/dbraw/zinc/12/31/43/519123143.db2.gz FMZOPZASFHVVBG-UHFFFAOYSA-N 0 0 381.505 3.763 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccco1 ZINC000002265746 519217940 /nfs/dbraw/zinc/21/79/40/519217940.db2.gz AVXCBSFNDMUVKF-UHFFFAOYSA-N 0 0 376.388 3.733 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccs1 ZINC000002365954 519225631 /nfs/dbraw/zinc/22/56/31/519225631.db2.gz MIFOGERWJZXJBL-UHFFFAOYSA-N 0 0 386.502 3.932 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1cccc(C)c1 ZINC000001117842 519227624 /nfs/dbraw/zinc/22/76/24/519227624.db2.gz QRMBYDIYGNCKJN-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2 ZINC000001259050 519231384 /nfs/dbraw/zinc/23/13/84/519231384.db2.gz QKYDYUIEXVGIPW-UHFFFAOYSA-N 0 0 397.431 3.974 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccncc1 ZINC000007171895 519252053 /nfs/dbraw/zinc/25/20/53/519252053.db2.gz UEPIZMBFHIYELD-AWEZNQCLSA-N 0 0 395.488 3.654 50 30 GHEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000004271251 519260844 /nfs/dbraw/zinc/26/08/44/519260844.db2.gz IBCPHMQMSPFJGN-DQRAZIAOSA-N 0 0 396.468 3.800 50 30 GHEARN CC(C)Sc1ccc(CC(=O)NCC#CCN2CCc3ccccc3C2)cc1 ZINC000077197656 519787978 /nfs/dbraw/zinc/78/79/78/519787978.db2.gz BKQSHMJADHGMFZ-UHFFFAOYSA-N 0 0 392.568 3.908 50 30 GHEARN CCCNS(=O)(=O)c1ccc(C(=O)/C=C\c2ccc(SC)cc2)cc1 ZINC000096765661 519979896 /nfs/dbraw/zinc/97/98/96/519979896.db2.gz XKTLGYAWPKHQRE-MLPAPPSSSA-N 0 0 375.515 3.993 50 30 GHEARN CCCCCCCCCCCCCC(=O)Cc1c(OC)n(C)c(=O)n(C)c1=O ZINC000070672583 519985593 /nfs/dbraw/zinc/98/55/93/519985593.db2.gz RAGUSBBLNDPAQB-UHFFFAOYSA-N 0 0 394.556 3.905 50 30 biogenic GHEARN CCCCCCCCCCn1c(NCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100664500 520027885 /nfs/dbraw/zinc/02/78/85/520027885.db2.gz UEBUBBLBXKQLLG-UHFFFAOYSA-N 0 0 377.533 3.776 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000007141198 520790126 /nfs/dbraw/zinc/79/01/26/520790126.db2.gz YAFUYXAMNSESCF-SDNWHVSQSA-N 0 0 388.445 3.521 50 30 GHEARN CCN(CC)c1ccc(/N=C2/C=C(C(=O)NC)C(=O)c3ccccc32)c(C)c1 ZINC000100041138 520884548 /nfs/dbraw/zinc/88/45/48/520884548.db2.gz ICEZCGKMKDYPQG-DAFNUICNSA-N 0 0 375.472 3.831 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(C)cc1 ZINC000027533215 522893949 /nfs/dbraw/zinc/89/39/49/522893949.db2.gz HMLAFVUZGHWFIK-XLIONFOSSA-N 0 0 389.451 3.853 50 30 GHEARN CC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O ZINC000002341021 523421331 /nfs/dbraw/zinc/42/13/31/523421331.db2.gz MQXQPJOKBGIUGT-HTIXJGPSSA-N 0 0 397.500 3.948 50 30 GHEARN COc1ccc(/N=C2/c3ccccc3N(CN3CCCCC3)C2=O)c(OC)c1 ZINC000020058554 523469023 /nfs/dbraw/zinc/46/90/23/523469023.db2.gz SKDVENKGYHSMKV-LNVKXUELSA-N 0 0 379.460 3.615 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000059398697 524035366 /nfs/dbraw/zinc/03/53/66/524035366.db2.gz DWLODPFLPZXPQR-IKFRKZOMSA-N 0 0 382.287 3.994 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102805956 524106409 /nfs/dbraw/zinc/10/64/09/524106409.db2.gz DXTXQCNYPRGDHV-LFVOPCPISA-N 0 0 390.395 3.618 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000005906172 524107782 /nfs/dbraw/zinc/10/77/82/524107782.db2.gz AUYSDMMDAHEABY-LJQANCHMSA-N 0 0 393.395 3.968 50 30 GHEARN C[C@H](NC(=O)CON=C1CCC2(CC1)OCCO2)c1ccc2ccccc2c1 ZINC000054231810 524968843 /nfs/dbraw/zinc/96/88/43/524968843.db2.gz XDSJEEJLFFDCCA-INIZCTEOSA-N 0 0 382.460 3.707 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)no1 ZINC000102803498 525045377 /nfs/dbraw/zinc/04/53/77/525045377.db2.gz BPRAOZFDQKEWQJ-HVESIFNPSA-N 0 0 380.425 3.979 50 30 GHEARN CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)c1 ZINC000012604688 525224794 /nfs/dbraw/zinc/22/47/94/525224794.db2.gz SZIXHBRFOWIKBM-UHFFFAOYSA-N 0 0 390.464 3.710 50 30 GHEARN Oc1ccccc1C=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000004119295 526369376 /nfs/dbraw/zinc/36/93/76/526369376.db2.gz IUPTXUQBTNVZAG-CJLVFECKSA-N 0 0 380.496 3.609 50 30 GHEARN N#CCSc1ccccc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12 ZINC000006384143 526478913 /nfs/dbraw/zinc/47/89/13/526478913.db2.gz NJYHCYCXLNVTNI-UHFFFAOYSA-N 0 0 379.441 3.508 50 30 GHEARN N#CCSc1nc2ccc(Cl)cc2c2nc(=O)c(-c3ccccc3)nn12 ZINC000095469508 526479442 /nfs/dbraw/zinc/47/94/42/526479442.db2.gz BOTAFWGEIBYJRH-UHFFFAOYSA-N 0 0 379.832 3.574 50 30 GHEARN CC(C)(C)c1ccccc1NC(=O)CN1C(=O)CS/C1=C\C(=O)c1ccco1 ZINC000013061821 526798322 /nfs/dbraw/zinc/79/83/22/526798322.db2.gz UXCQHABRLJDNKC-JAIQZWGSSA-N 0 0 398.484 3.815 50 30 GHEARN NC(CSc1ccc(Cl)cc1)=NS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000020413247 526813720 /nfs/dbraw/zinc/81/37/20/526813720.db2.gz FBKPNOUKBSIXDR-UHFFFAOYSA-N 0 0 393.292 3.971 50 30 GHEARN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccco2)sc1C ZINC000102861691 526961643 /nfs/dbraw/zinc/96/16/43/526961643.db2.gz RORWUNNAQKBHSI-IBOXJLQUSA-N 0 0 380.425 3.979 50 30 GHEARN O=C(/C=C\c1cc2ccccc2nc1N1CCOCC1)c1ccc2c(c1)OCO2 ZINC000096766830 527654070 /nfs/dbraw/zinc/65/40/70/527654070.db2.gz OPWPFLTZEQZVDF-ALCCZGGFSA-N 0 0 388.423 3.696 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@H]2CCCO2)cc1 ZINC000046129033 570210785 /nfs/dbraw/zinc/21/07/85/570210785.db2.gz JFPHOGNIXOTFKT-LJQANCHMSA-N 0 0 385.439 3.601 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)cc2)NC[C@H]2CCCO2)cc1 ZINC000046129049 570210815 /nfs/dbraw/zinc/21/08/15/570210815.db2.gz DIPRJDYGBDFDFZ-HXUWFJFHSA-N 0 0 381.476 3.771 50 30 GHEARN C=CCNC(=O)N1CCC[C@@H]1C(=O)Nc1ccccc1-c1ccc(OC)cc1 ZINC000012470754 570237469 /nfs/dbraw/zinc/23/74/69/570237469.db2.gz MGLNZZSIWSUYRD-HXUWFJFHSA-N 0 0 379.460 3.661 50 30 GHEARN C=C(C(OCC)OCC)[C@H](OCc1ccc(OC)cc1)[C@H]1COC(C)(C)O1 ZINC000043763046 570271782 /nfs/dbraw/zinc/27/17/82/570271782.db2.gz MRLGEMNFMXXAES-MOPGFXCFSA-N 0 0 380.481 3.687 50 30 GHEARN C/C=C/Cn1c(SCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000053319327 570281460 /nfs/dbraw/zinc/28/14/60/570281460.db2.gz KJFXXTNHTKESBU-FNORWQNLSA-N 0 0 378.542 3.842 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4o3)CC2)cc1 ZINC000023438428 570324070 /nfs/dbraw/zinc/32/40/70/570324070.db2.gz XHCNXSCVXGKXSU-UHFFFAOYSA-N 0 0 379.847 3.916 50 30 GHEARN CC(=NN=c1cc(C)[nH]c(N2CCOCC2)n1)c1ccc(Cl)c(Cl)c1 ZINC000004859754 570349830 /nfs/dbraw/zinc/34/98/30/570349830.db2.gz KWZMCBDLZVCRSQ-WSDLNYQXSA-N 0 0 380.279 3.765 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(Br)cn2)[C@H]1c1ccc(C)cc1 ZINC000003859506 570352668 /nfs/dbraw/zinc/35/26/68/570352668.db2.gz DIZMTCQKBOCTSY-INIZCTEOSA-N 0 0 387.233 3.642 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O ZINC000004936391 570374710 /nfs/dbraw/zinc/37/47/10/570374710.db2.gz MQXQPJOKBGIUGT-JIIKEMMSSA-N 0 0 397.500 3.948 50 30 GHEARN COc1cc(OC)cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 ZINC000004451160 570375645 /nfs/dbraw/zinc/37/56/45/570375645.db2.gz CRYWRILZWVNKGC-DNVJHFABSA-N 0 0 399.450 3.694 50 30 biogenic,in-vitro GHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000004502164 570379685 /nfs/dbraw/zinc/37/96/85/570379685.db2.gz MUFQBISYZZOICJ-KRWDZBQOSA-N 0 0 377.440 3.885 50 30 GHEARN COc1ccccc1OCC#CCNC(=O)CSc1nc2ccccc2s1 ZINC000090610329 570386297 /nfs/dbraw/zinc/38/62/97/570386297.db2.gz OOKJKMQKBOMRAF-UHFFFAOYSA-N 0 0 398.509 3.596 50 30 GHEARN COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000004914064 570417561 /nfs/dbraw/zinc/41/75/61/570417561.db2.gz DJGRBQQGWRFCMK-GJZGRUSLSA-N 0 0 381.453 3.539 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000239175784 570428435 /nfs/dbraw/zinc/42/84/35/570428435.db2.gz QQEBJMPRMMYWCL-UHFFFAOYSA-N 0 0 389.824 3.686 50 30 GHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005095477 570429185 /nfs/dbraw/zinc/42/91/85/570429185.db2.gz DTEZKOCMQQTALD-CQSZACIVSA-N 0 0 385.464 3.832 50 30 GHEARN COc1ccccc1[C@H]1c2c(=O)[nH]c(SC)nc2NC2=C1C(=O)CC(C)(C)C2 ZINC000005864475 570459727 /nfs/dbraw/zinc/45/97/27/570459727.db2.gz JKOKAELQVQPKOA-OAHLLOKOSA-N 0 0 397.500 3.701 50 30 GHEARN Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000005895018 570460758 /nfs/dbraw/zinc/46/07/58/570460758.db2.gz RWDZJMMMXJSALS-IFRROFPPSA-N 0 0 397.653 3.677 50 30 GHEARN N#Cc1ccc(CNC(=O)CCc2ccc(Br)cc2F)c(F)c1 ZINC000072275790 570460964 /nfs/dbraw/zinc/46/09/64/570460964.db2.gz MVMNIWGCLFGWMP-UHFFFAOYSA-N 0 0 379.204 3.848 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CCc3nc4ccccc4c(=O)[nH]3)sc2C1 ZINC000006578655 570481548 /nfs/dbraw/zinc/48/15/48/570481548.db2.gz JHTDKGBFPPFJKG-GFCCVEGCSA-N 0 0 392.484 3.552 50 30 GHEARN Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1 ZINC000024284032 570486512 /nfs/dbraw/zinc/48/65/12/570486512.db2.gz ZSQYBDSWXNGNAU-UHFFFAOYSA-N 0 0 396.350 3.920 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000006786181 570493292 /nfs/dbraw/zinc/49/32/92/570493292.db2.gz HDUZZVOHEGJDPF-QGZVFWFLSA-N 0 0 389.810 3.704 50 30 GHEARN COc1cc(NC(=O)[C@@H](C#N)Cc2cccc3[nH]ccc32)cc(OC)c1OC ZINC000061719032 570501723 /nfs/dbraw/zinc/50/17/23/570501723.db2.gz AODSZABYPBBOAT-CQSZACIVSA-N 0 0 379.416 3.515 50 30 GHEARN CCCCCCCCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008396625 570531138 /nfs/dbraw/zinc/53/11/38/570531138.db2.gz TYSZZCQEGDCCET-UHFFFAOYSA-N 0 0 377.533 3.776 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccco1 ZINC000005388064 570578958 /nfs/dbraw/zinc/57/89/58/570578958.db2.gz NIGWSYWFSLZJBT-OCKHKDLRSA-N 0 0 376.320 3.844 50 30 GHEARN Cc1nc(-c2ccc(-n3cc(C(=O)Nc4ccc(C#N)cc4)c(C)n3)cc2)no1 ZINC000032999151 570588930 /nfs/dbraw/zinc/58/89/30/570588930.db2.gz JPGSJCNAEMFOAU-UHFFFAOYSA-N 0 0 384.399 3.663 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006781565 570589129 /nfs/dbraw/zinc/58/91/29/570589129.db2.gz ISMLOQJFUYBSTC-SFHVURJKSA-N 0 0 383.444 3.802 50 30 GHEARN C=CCN1CCN(C(=O)Nc2cc(Cl)c(OC)cc2OC)c2cccnc21 ZINC000064929535 570595020 /nfs/dbraw/zinc/59/50/20/570595020.db2.gz IPKXNQNMSNCJDO-UHFFFAOYSA-N 0 0 388.855 3.797 50 30 GHEARN COc1cc2c(cc1OC)C1=CC(=NNc3ccccc3)C(=O)N1C(C)(C)C2 ZINC000005444217 570595348 /nfs/dbraw/zinc/59/53/48/570595348.db2.gz HJXZRHOGLBIEMM-ULJHMMPZSA-N 0 0 377.444 3.690 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3cccc(O)c3)C12 ZINC000012408557 570663166 /nfs/dbraw/zinc/66/31/66/570663166.db2.gz BETPWRJQEJECOB-APPDUMDISA-N 0 0 380.429 3.816 50 30 GHEARN N#Cc1ccccc1NC(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000004351084 570687043 /nfs/dbraw/zinc/68/70/43/570687043.db2.gz XOBNGWXWRVNRGY-UHFFFAOYSA-N 0 0 384.391 3.585 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1ccco1 ZINC000006945316 570716273 /nfs/dbraw/zinc/71/62/73/570716273.db2.gz BDFRLTRNOIUNOF-UHFFFAOYSA-N 0 0 387.490 3.858 50 30 GHEARN CC[C@@H](C)C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000065166413 570718554 /nfs/dbraw/zinc/71/85/54/570718554.db2.gz ISVLWLXBNRVTGB-CQSZACIVSA-N 0 0 392.507 3.748 50 30 GHEARN N#CCn1c(COC(=O)c2cc3c(s2)CCCCC3)nc2ccccc2c1=O ZINC000007004130 570735611 /nfs/dbraw/zinc/73/56/11/570735611.db2.gz CCAATRWZRREAJV-UHFFFAOYSA-N 0 0 393.468 3.607 50 30 GHEARN Cc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000004496133 570816408 /nfs/dbraw/zinc/81/64/08/570816408.db2.gz HFFPQYRNGFGMDK-UHFFFAOYSA-N 0 0 388.514 3.610 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2ncccc2c1=O ZINC000031614891 570818096 /nfs/dbraw/zinc/81/80/96/570818096.db2.gz OIJNUIQZEWIHPY-UHFFFAOYSA-N 0 0 394.500 3.579 50 30 GHEARN C[C@@H](C#N)CSc1ccccc1NC(=O)c1ccc(Cn2cncn2)cc1 ZINC000065453576 570820723 /nfs/dbraw/zinc/82/07/23/570820723.db2.gz WDXITDLIICOKMK-HNNXBMFYSA-N 0 0 377.473 3.830 50 30 GHEARN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cccnc2)n2ncc(C#N)c2N1 ZINC000101491801 570824932 /nfs/dbraw/zinc/82/49/32/570824932.db2.gz GHNZBTKSWLJHEW-SFHVURJKSA-N 0 0 390.834 3.731 50 30 GHEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 ZINC000007307019 570827940 /nfs/dbraw/zinc/82/79/40/570827940.db2.gz WZLPOGHNOHBVKT-HNNXBMFYSA-N 0 0 383.498 3.736 50 30 GHEARN N#CCN1CCC(OC(=O)[C@@H]2CCCO[C@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000170594806 570852785 /nfs/dbraw/zinc/85/27/85/570852785.db2.gz HGHBEIQSGQZLEH-AEFFLSMTSA-N 0 0 397.302 3.992 50 30 GHEARN COc1ccc(C(=O)c2ccccc2)c(OCC(=O)Nc2cccc(C#N)c2)c1 ZINC000003323572 570856745 /nfs/dbraw/zinc/85/67/45/570856745.db2.gz VBJFETZOXXMGQF-UHFFFAOYSA-N 0 0 386.407 3.815 50 30 GHEARN Cn1c(SCCC(=O)Nc2sccc2C#N)nnc1-c1ccccc1F ZINC000032869801 570864662 /nfs/dbraw/zinc/86/46/62/570864662.db2.gz GCDXYVUQVRXWFQ-UHFFFAOYSA-N 0 0 387.465 3.675 50 30 GHEARN N#CCc1ccc(NC(=O)CCc2nc(=O)c3c4c(sc3[nH]2)CCCC4)cc1 ZINC000015029512 570872682 /nfs/dbraw/zinc/87/26/82/570872682.db2.gz QQPNKHVUCSRTJV-UHFFFAOYSA-N 0 0 392.484 3.501 50 30 GHEARN CC(=O)N[C@H](CC(=O)OCc1cn2ccccc2c1C#N)c1ccc(Cl)cc1 ZINC000032898902 570888147 /nfs/dbraw/zinc/88/81/47/570888147.db2.gz KSYHJNLUPRSAFV-LJQANCHMSA-N 0 0 395.846 3.775 50 30 GHEARN N#Cc1ccc(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1 ZINC000023126465 570909483 /nfs/dbraw/zinc/90/94/83/570909483.db2.gz DMLSQRKZBOYLIF-UHFFFAOYSA-N 0 0 386.436 3.635 50 30 GHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000016713102 570931734 /nfs/dbraw/zinc/93/17/34/570931734.db2.gz DZQSVHGCPHUKCU-KKJJZKEWSA-N 0 0 386.908 3.570 50 30 GHEARN CC(C)CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000005444147 570947525 /nfs/dbraw/zinc/94/75/25/570947525.db2.gz NFGMZIFGYGHBEY-SFHVURJKSA-N 0 0 380.400 3.829 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccccn1 ZINC000002392346 570947624 /nfs/dbraw/zinc/94/76/24/570947624.db2.gz LUSUXSNXTVCZPZ-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN N#C[C@@H]1CN(Cc2c[nH]nc2-c2cccc(Cl)c2)CCN1Cc1ccccc1 ZINC000108152665 570984596 /nfs/dbraw/zinc/98/45/96/570984596.db2.gz RSCPABJJAJWFSC-OAQYLSRUSA-N 0 0 391.906 3.940 50 30 GHEARN Cc1cc(C)cc(NC(=NC(=O)c2cccc(N(C)C)c2)NC[C@@H]2CCCO2)c1 ZINC000046131453 570988032 /nfs/dbraw/zinc/98/80/32/570988032.db2.gz AREPWHVXSMBGDD-NRFANRHFSA-N 0 0 394.519 3.746 50 30 GHEARN Cc1cc(N(C)C)ccc1C=Nn1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000252614465 571017716 /nfs/dbraw/zinc/01/77/16/571017716.db2.gz JJWUINDPRDDYQZ-UHFFFAOYSA-N 0 0 380.517 3.902 50 30 GHEARN CC(C)CN1C[C@H](C(=O)Nc2sc3c(c2C#N)-c2ccccc2CC3)CC1=O ZINC000084544232 571022835 /nfs/dbraw/zinc/02/28/35/571022835.db2.gz IOVVPRHDRMNUCB-OAHLLOKOSA-N 0 0 393.512 3.828 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2ccccc2OC)cc1 ZINC000097655122 835523553 /nfs/dbraw/zinc/52/35/53/835523553.db2.gz TUBRPNBRHDFVJX-QBOMHBFWSA-N 0 0 381.428 3.844 50 30 GHEARN CCNC(=O)COc1ccc(/C=C\C(=O)c2ccc(F)c(Cl)c2)cc1OC ZINC000098008722 838502921 /nfs/dbraw/zinc/50/29/21/838502921.db2.gz NNLJRJYBASWILZ-YWEYNIOJSA-N 0 0 391.826 3.899 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3cc(C(F)(F)F)ccc3=O)sc2C1 ZINC000002616799 861421925 /nfs/dbraw/zinc/42/19/25/861421925.db2.gz SVTFJIYJLLSIBM-JTQLQIEISA-N 0 0 395.406 3.564 50 30 GHEARN CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](O)c1ccccc1 ZINC000029747238 862057593 /nfs/dbraw/zinc/05/75/93/862057593.db2.gz UYNCFCUHRNOSCN-JTHBVZDNSA-N 0 0 390.568 3.678 50 30 in-vitro GHEARN N#CCCN(C(=O)COC(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1 ZINC000003235614 862271836 /nfs/dbraw/zinc/27/18/36/862271836.db2.gz IGRWFXHDDUASSF-UHFFFAOYSA-N 0 0 392.333 3.689 50 30 GHEARN N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 ZINC000003257788 862286865 /nfs/dbraw/zinc/28/68/65/862286865.db2.gz WVSBTHNGPMSPOX-UHFFFAOYSA-N 0 0 399.450 3.548 50 30 GHEARN COc1cc(C=NNC(=S)Nc2cccnc2)ccc1OCc1ccccc1 ZINC000254525322 852695327 /nfs/dbraw/zinc/69/53/27/852695327.db2.gz FCPHRRJJKQTDEO-UHFFFAOYSA-N 0 0 392.484 3.990 50 30 GHEARN O=C(CCC1CCCC1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000008209390 856060520 /nfs/dbraw/zinc/06/05/20/856060520.db2.gz LWCXSTJXGDPAGL-UHFFFAOYSA-N 0 0 391.537 3.846 50 30 GHEARN CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000008777278 856359564 /nfs/dbraw/zinc/35/95/64/856359564.db2.gz QOMJWVXNMXVOAO-UHFFFAOYSA-N 0 0 379.203 3.848 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1C[C@@H]1CCCO1 ZINC000008838352 856380630 /nfs/dbraw/zinc/38/06/30/856380630.db2.gz BYADVRHRLDWRHH-UGSOOPFHSA-N 0 0 399.468 3.514 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccsc2c1=O ZINC000008878889 856396486 /nfs/dbraw/zinc/39/64/86/856396486.db2.gz GNRPGUFEEQTEOG-UHFFFAOYSA-N 0 0 399.497 3.577 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124289 862819885 /nfs/dbraw/zinc/81/98/85/862819885.db2.gz AJJSEXYYIIRLHN-HIFRSBDPSA-N 0 0 392.846 3.652 50 30 biogenic GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc2ccccc21 ZINC000008996808 856695799 /nfs/dbraw/zinc/69/57/99/856695799.db2.gz FOZDFQOOGFJYAH-LJQANCHMSA-N 0 0 377.396 3.658 50 30 GHEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1ccccc1 ZINC000040287513 856725627 /nfs/dbraw/zinc/72/56/27/856725627.db2.gz SRWLXWWFEYUSKW-FQEVSTJZSA-N 0 0 385.427 3.691 50 30 GHEARN COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1ccccc1 ZINC000040287514 856725732 /nfs/dbraw/zinc/72/57/32/856725732.db2.gz SRWLXWWFEYUSKW-HXUWFJFHSA-N 0 0 385.427 3.691 50 30 GHEARN COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O ZINC000009050975 856734742 /nfs/dbraw/zinc/73/47/42/856734742.db2.gz ROMKODBNXCDMDR-SOFYXZRVSA-N 0 0 389.201 3.940 50 30 GHEARN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CCCCC1 ZINC000040454899 856825259 /nfs/dbraw/zinc/82/52/59/856825259.db2.gz GMCQYSNYFCUMSF-UHFFFAOYSA-N 0 0 398.528 3.992 50 30 GHEARN N#Cc1ccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)cc1 ZINC000009136111 856900875 /nfs/dbraw/zinc/90/08/75/856900875.db2.gz JAGJSBKMUKQRBR-UHFFFAOYSA-N 0 0 395.418 3.673 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccco1 ZINC000009390068 857174747 /nfs/dbraw/zinc/17/47/47/857174747.db2.gz RHRVDUOFJXYEMQ-LBPRGKRZSA-N 0 0 399.432 3.752 50 30 GHEARN COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1 ZINC000009418690 857191338 /nfs/dbraw/zinc/19/13/38/857191338.db2.gz RRPAWTYSPBCZPV-UHFFFAOYSA-N 0 0 379.416 3.644 50 30 GHEARN NC(Cc1ccccc1)=NOCc1nnc(-c2cccc(Br)c2)o1 ZINC000063740260 859620602 /nfs/dbraw/zinc/62/06/02/859620602.db2.gz OAYJUORGHBIWBN-UHFFFAOYSA-N 0 0 387.237 3.531 50 30 GHEARN COc1ccc(/C=N\c2cnn(C)c2C(=O)Nc2cccc(C)c2)cc1OC ZINC000824530743 864068213 /nfs/dbraw/zinc/06/82/13/864068213.db2.gz FFSTWEXDMHPEFK-UUYOSTAYSA-N 0 0 378.432 3.749 50 30 GHEARN COc1ccc(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000007794832 882427146 /nfs/dbraw/zinc/42/71/46/882427146.db2.gz LPZOJXSQLQTUGI-UHFFFAOYSA-N 0 0 396.497 3.892 50 30 GHEARN CCN(Cc1ccc(OC)c(F)c1)C(=O)COc1ccc(C#N)cc1Cl ZINC000007857184 878522490 /nfs/dbraw/zinc/52/24/90/878522490.db2.gz MWZBXAMAVBQUQX-UHFFFAOYSA-N 0 0 376.815 3.787 50 30 GHEARN COc1ccc(N=Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(OC)c1 ZINC000252634069 880056480 /nfs/dbraw/zinc/05/64/80/880056480.db2.gz WKBURJROCQQBGK-UHFFFAOYSA-N 0 0 386.411 3.729 50 30 GHEARN COCc1nc(C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)cs1 ZINC000102119106 890914387 /nfs/dbraw/zinc/91/43/87/890914387.db2.gz OSYKQMHDNSJRJD-ZPHPHTNESA-N 0 0 375.519 3.813 50 30 GHEARN CCOC(=O)COc1nc2c(c(-c3ccncc3)c1C#N)CCc1ccccc1-2 ZINC000008382977 898521883 /nfs/dbraw/zinc/52/18/83/898521883.db2.gz ZTCCAKLUDSYVFO-UHFFFAOYSA-N 0 0 385.423 3.723 50 30 GHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CSc2nccn2C)c1C#N ZINC000012627466 898971690 /nfs/dbraw/zinc/97/16/90/898971690.db2.gz HCPYCMFWPWOMFB-UHFFFAOYSA-N 0 0 383.452 3.569 50 30 GHEARN N#Cc1ncn(-c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c32)n1 ZINC000022316174 900198287 /nfs/dbraw/zinc/19/82/87/900198287.db2.gz OQTJQERULCZCNK-UHFFFAOYSA-N 0 0 381.424 3.873 50 30 GHEARN CC(C)Cc1nc(C#N)c(NC[C@H](c2ccccc2Cl)N2CCOCC2)o1 ZINC000027794164 900347613 /nfs/dbraw/zinc/34/76/13/900347613.db2.gz AYMVGKORAXGVLS-GOSISDBHSA-N 0 0 388.899 3.884 50 30 GHEARN C#CCCC1(CCC(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)N=N1 ZINC000952880407 904637444 /nfs/dbraw/zinc/63/74/44/904637444.db2.gz KECNDDOZLFDXDX-UHFFFAOYSA-N 0 0 392.425 3.705 50 30 GHEARN S=C(NCc1ccccc1)NN=Cc1c[nH]c2ccc(Br)cc12 ZINC000254397927 916641958 /nfs/dbraw/zinc/64/19/58/916641958.db2.gz LIMWYAWJZGFXEJ-UHFFFAOYSA-N 0 0 387.306 3.929 50 30 GHEARN Oc1ccc(C=NN2C(=S)N=NC2Cc2cccc3ccccc32)cc1O ZINC000254756751 916976152 /nfs/dbraw/zinc/97/61/52/916976152.db2.gz FJLADIWBENDWTD-UHFFFAOYSA-N 0 0 376.441 3.604 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc(OC)c1O ZINC000012785940 927820942 /nfs/dbraw/zinc/82/09/42/927820942.db2.gz CFUWZAYWLUVKDY-GQCTYLIASA-N 0 0 380.343 3.916 50 30 GHEARN Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=NN1CCOCC1 ZINC000254898876 1021191568 /nfs/dbraw/zinc/19/15/68/1021191568.db2.gz RBMFBSMNNLFDMH-UHFFFAOYSA-N 0 0 380.423 3.778 50 30 GHEARN Cc1cc(C)c(C#N)c(-c2cccc(C(=O)N[C@H](C)c3nc(C4CC4)no3)c2)n1 ZINC000426381463 231211216 /nfs/dbraw/zinc/21/12/16/231211216.db2.gz NYFXFLCRGKICAV-CQSZACIVSA-N 0 0 387.443 3.989 50 30 GHEARN O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000018219453 210218333 /nfs/dbraw/zinc/21/83/33/210218333.db2.gz YUDHMRPYNIRIDX-KUHUBIRLSA-N 0 0 377.835 3.742 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1cc(Cl)ccc1Cl ZINC000018116675 210214895 /nfs/dbraw/zinc/21/48/95/210214895.db2.gz LQBGPZZCIJADRB-SFKFPXOQSA-N 0 0 386.304 3.637 50 30 GHEARN Cn1c(SCC(=O)Nc2sccc2C#N)nnc1-c1cccc(Cl)c1 ZINC000017079566 210203373 /nfs/dbraw/zinc/20/33/73/210203373.db2.gz INJXUBFMRUEILO-UHFFFAOYSA-N 0 0 389.893 3.799 50 30 GHEARN Cc1ccc2nc(C)c(C(=O)N3CCN([C@H](C#N)c4ccccc4)CC3)cc2c1 ZINC000012794717 210010531 /nfs/dbraw/zinc/01/05/31/210010531.db2.gz HVYZLAIVQJBQFB-HSZRJFAPSA-N 0 0 384.483 3.874 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 ZINC000012418538 209953073 /nfs/dbraw/zinc/95/30/73/209953073.db2.gz KPIZWSHDNFJZCN-FMIVXFBMSA-N 0 0 398.466 3.988 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000007990310 209757179 /nfs/dbraw/zinc/75/71/79/209757179.db2.gz LRBVMYKEXVTEHF-GFCCVEGCSA-N 0 0 393.424 3.816 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 ZINC000006813215 209692202 /nfs/dbraw/zinc/69/22/02/209692202.db2.gz PUNTZEPLPRIWAN-SFHVURJKSA-N 0 0 385.847 3.873 50 30 GHEARN Cc1cc(C=NN2C(=S)N=NC2C)c(C)n1-c1ccc(Br)cc1 ZINC000005583388 209603571 /nfs/dbraw/zinc/60/35/71/209603571.db2.gz OKJJHKHFTNNXHO-GIJQJNRQSA-N 0 0 390.310 3.927 50 30 GHEARN N#Cc1ccccc1COC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000005224479 209581304 /nfs/dbraw/zinc/58/13/04/209581304.db2.gz SSPVBAPVFBAGEZ-UHFFFAOYSA-N 0 0 398.418 3.831 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)c(OC)c1 ZINC000004914879 209543556 /nfs/dbraw/zinc/54/35/56/209543556.db2.gz UNONXRNYMUREFK-KSSFIOAISA-N 0 0 395.430 3.847 50 30 GHEARN CCSC1=N[C@H](c2ccc(NC(C)=O)cc2)[C@]2(C#N)C(=N)NC(SCC)=C12 ZINC000004727228 209518354 /nfs/dbraw/zinc/51/83/54/209518354.db2.gz XEJJXOARHAGLFI-DNVCBOLYSA-N 0 0 399.545 3.697 50 30 GHEARN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000004687785 209511681 /nfs/dbraw/zinc/51/16/81/209511681.db2.gz OUPJRZHDURTCKL-AQTBWJFISA-N 0 0 383.448 3.554 50 30 GHEARN O=C(Nc1ccccc1Cl)[C@@H]1CC(=O)NC(Nc2nc3ccccc3s2)=N1 ZINC000002501404 209367491 /nfs/dbraw/zinc/36/74/91/209367491.db2.gz OOKCICKBDCFVHD-ZDUSSCGKSA-N 0 0 399.863 3.894 50 30 GHEARN Cn1cc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)n1 ZINC000002779163 209383813 /nfs/dbraw/zinc/38/38/13/209383813.db2.gz YDOPJAQLGFPZAN-UHFFFAOYSA-N 0 0 379.283 3.637 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000002775498 209383703 /nfs/dbraw/zinc/38/37/03/209383703.db2.gz GZGNQXXAJIWPBX-LJQANCHMSA-N 0 0 384.432 3.906 50 30 GHEARN S=C1N=NC(COc2ccccc2)N1N=Cc1ccccc1Br ZINC000001475901 209330705 /nfs/dbraw/zinc/33/07/05/209330705.db2.gz ZSQZFTYBVYHZTB-VCHYOVAHSA-N 0 0 389.278 3.791 50 30 GHEARN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000001433814 209327655 /nfs/dbraw/zinc/32/76/55/209327655.db2.gz WHRVFWDCBCUYOH-VUUXHMSQSA-N 0 0 393.442 3.745 50 30 GHEARN CCOc1ccc([C@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1 ZINC000001187565 209312095 /nfs/dbraw/zinc/31/20/95/209312095.db2.gz JPWYSGZWDCTHSR-NHCUHLMSSA-N 0 0 393.418 3.815 50 30 GHEARN O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1Cl)CCCC3 ZINC000001153223 209307593 /nfs/dbraw/zinc/30/75/93/209307593.db2.gz FMBMUTRNJDTKCV-DNTJNYDQSA-N 0 0 388.836 3.781 50 30 GHEARN N#CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12 ZINC000001093930 209299601 /nfs/dbraw/zinc/29/96/01/209299601.db2.gz RAKWDQWMBUADHW-FGEXJBCWSA-N 0 0 390.442 3.757 50 30 GHEARN Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)c1 ZINC000001103739 209299149 /nfs/dbraw/zinc/29/91/49/209299149.db2.gz XTLNLVPHCZXVRM-QNDYCBLQSA-N 0 0 393.512 3.762 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)o1 ZINC000000796037 209267184 /nfs/dbraw/zinc/26/71/84/209267184.db2.gz FTXHVTXTNNAMHO-HXUWFJFHSA-N 0 0 388.423 3.804 50 30 GHEARN Cc1cc(=O)oc2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)ccc12 ZINC000000646742 209254305 /nfs/dbraw/zinc/25/43/05/209254305.db2.gz BTOUYIPZPBXHIZ-UHFFFAOYSA-N 0 0 380.425 3.541 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1COCc1ccccc1 ZINC000000628781 209251361 /nfs/dbraw/zinc/25/13/61/209251361.db2.gz WKNFHHLMTDALJF-KRWDZBQOSA-N 0 0 383.488 3.903 50 30 GHEARN C=CCN(c1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000083843740 209234304 /nfs/dbraw/zinc/23/43/04/209234304.db2.gz MSCCNIGZVIWSBN-UHFFFAOYSA-N 0 0 376.503 3.606 50 30 GHEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O ZINC000005981603 209233313 /nfs/dbraw/zinc/23/33/13/209233313.db2.gz GATDZGWECPUAJN-PXNMLYILSA-N 0 0 389.201 3.617 50 30 GHEARN CCOc1ccc(NC(=O)N2CCC(OCc3cccnc3)CC2)cc1C#N ZINC000299784306 212037062 /nfs/dbraw/zinc/03/70/62/212037062.db2.gz HNZMSGKPBLCJRU-UHFFFAOYSA-N 0 0 380.448 3.565 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 ZINC000004656263 212031807 /nfs/dbraw/zinc/03/18/07/212031807.db2.gz VJMLPUJKZAZKBM-GHRIWEEISA-N 0 0 386.245 3.949 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccccn1)N(C(C)=O)c1ccccc1-2 ZINC000017441655 209173670 /nfs/dbraw/zinc/17/36/70/209173670.db2.gz UKBNWFLFPSDVEU-LJQANCHMSA-N 0 0 391.456 3.656 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2OC)C1=O ZINC000016213536 209167553 /nfs/dbraw/zinc/16/75/53/209167553.db2.gz GYJMZDQOMMKCPX-WDZFZDKYSA-N 0 0 386.654 3.781 50 30 GHEARN C=CCN1C(=S)N=NC1c1cccn(Cc2ccc(Cl)cc2Cl)c1=O ZINC000015923981 209166652 /nfs/dbraw/zinc/16/66/52/209166652.db2.gz KUNZSKMULZUYQP-UHFFFAOYSA-N 0 0 393.299 3.937 50 30 GHEARN C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OC)c1O ZINC000000663471 209166457 /nfs/dbraw/zinc/16/64/57/209166457.db2.gz WQIBXPGUCPPAQR-CXUHLZMHSA-N 0 0 384.819 3.880 50 30 GHEARN C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nnc1-c1cccnc1 ZINC000008472148 209161934 /nfs/dbraw/zinc/16/19/34/209161934.db2.gz VBTYNCWDELUQSN-MRXNPFEDSA-N 0 0 393.516 3.538 50 30 GHEARN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002916837 211879128 /nfs/dbraw/zinc/87/91/28/211879128.db2.gz KJUNSZPXAKEHHS-LJQANCHMSA-N 0 0 390.399 3.963 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccccc1OC)cc2C(F)F ZINC000004686698 209140507 /nfs/dbraw/zinc/14/05/07/209140507.db2.gz MZZQDKNVJRSIRH-NRFANRHFSA-N 0 0 398.413 3.874 50 30 GHEARN C=CCn1c(SCC(=O)N(CC)c2ccccc2)nnc1-c1ccncc1 ZINC000006702958 209143060 /nfs/dbraw/zinc/14/30/60/209143060.db2.gz ANRPMKUGFDJSJU-UHFFFAOYSA-N 0 0 379.489 3.671 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 ZINC000004936536 209139316 /nfs/dbraw/zinc/13/93/16/209139316.db2.gz QADRRYXAUDPJIU-UHFFFAOYSA-N 0 0 381.299 3.574 50 30 GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2ccccc2F)NC1=O ZINC000004346901 209138187 /nfs/dbraw/zinc/13/81/87/209138187.db2.gz JFPMESHTAZHLBZ-HXUWFJFHSA-N 0 0 395.409 3.514 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O ZINC000004694810 209137619 /nfs/dbraw/zinc/13/76/19/209137619.db2.gz BBODWEIEZUKHSY-LDADJPATSA-N 0 0 394.408 3.843 50 30 GHEARN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O ZINC000005825962 211570879 /nfs/dbraw/zinc/57/08/79/211570879.db2.gz PXLGCPSPTBXNRX-PXNMLYILSA-N 0 0 384.384 3.644 50 30 biogenic GHEARN COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1 ZINC000101368097 211399420 /nfs/dbraw/zinc/39/94/20/211399420.db2.gz NFLBVJOMUXDUGY-UHFFFAOYSA-N 0 0 399.450 3.899 50 30 GHEARN COc1cc(CNc2ccc(C#N)cc2)cc(I)c1OC ZINC000097032802 211356801 /nfs/dbraw/zinc/35/68/01/211356801.db2.gz WTYDOENDBXVKEI-UHFFFAOYSA-N 0 0 394.212 3.792 50 30 GHEARN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(F)cc1C#N ZINC000095446554 211241177 /nfs/dbraw/zinc/24/11/77/211241177.db2.gz QHXROPHZBTVBNV-SFHVURJKSA-N 0 0 383.423 3.772 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@@H](C)[S@@](=O)CC)CC1=O ZINC000071973609 211065860 /nfs/dbraw/zinc/06/58/60/211065860.db2.gz UABMGBLIZYILDD-UYDIFFHKSA-N 0 0 375.918 3.860 50 30 in-vitro GHEARN N#Cc1cnn(-c2ccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3Cl)cc2)c1N ZINC000065487475 210993466 /nfs/dbraw/zinc/99/34/66/210993466.db2.gz BTRBITNBATXKRV-IAGOWNOFSA-N 0 0 377.835 3.722 50 30 GHEARN CCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(C(F)(F)F)cc1 ZINC000048340576 210852661 /nfs/dbraw/zinc/85/26/61/210852661.db2.gz SUIJRWNCTUMTHF-UHFFFAOYSA-N 0 0 389.337 3.530 50 30 GHEARN CCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1c(Cl)cccc1Cl ZINC000071405464 210745519 /nfs/dbraw/zinc/74/55/19/210745519.db2.gz CDOGJFHCZZLFDL-OAHLLOKOSA-N 0 0 377.231 3.914 50 30 GHEARN CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000021188754 210379329 /nfs/dbraw/zinc/37/93/29/210379329.db2.gz IMFPCBCMRXWUHJ-UHFFFAOYSA-N 0 0 385.308 3.593 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020391606 210330867 /nfs/dbraw/zinc/33/08/67/210330867.db2.gz PIOOFMCNGNKFNN-LDVJMBRRSA-N 0 0 391.430 3.879 50 30 GHEARN COc1ccc(/N=C2/NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000001302765 220484363 /nfs/dbraw/zinc/48/43/63/220484363.db2.gz IJQYFYFTVIQJCQ-OAHLLOKOSA-N 0 0 389.864 3.597 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C\c1ccc(O[C@@H](C)C(=O)OC)c(OC)c1)C2=O ZINC000008823721 221060236 /nfs/dbraw/zinc/06/02/36/221060236.db2.gz MPVAUCOSHKKNGZ-GHOUAXAESA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CC1(C)C[C@@H](c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)CCO1 ZINC000071771033 136166489 /nfs/dbraw/zinc/16/64/89/136166489.db2.gz CCKMRUKFYYNPFF-KRWDZBQOSA-N 0 0 392.503 3.712 50 30 GHEARN N#Cc1ccc(N2CCC3(C[C@@H]3c3nnc(-c4cccc(F)c4)o3)CC2)nc1 ZINC000071890500 136166823 /nfs/dbraw/zinc/16/68/23/136166823.db2.gz HSOUOEYIQQLPAX-QGZVFWFLSA-N 0 0 375.407 3.916 50 30 GHEARN C[C@H](OC(=O)CSc1ccccc1Cl)C(=O)NC1(C#N)CCCCC1 ZINC000021173281 534113327 /nfs/dbraw/zinc/11/33/27/534113327.db2.gz BPBZWIYUKMJNPM-ZDUSSCGKSA-N 0 0 380.897 3.706 50 30 GHEARN Cc1cc(C)[nH+]c(NNC=C2c3ccccc3C(=O)C(c3ccccc3)=C2[O-])n1 ZINC000101093643 534140616 /nfs/dbraw/zinc/14/06/16/534140616.db2.gz HKVZMZKQCGSCLI-UMSHPIDHSA-N 0 0 384.439 3.600 50 30 GHEARN CC(=[NH+]CCCn1ccnc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000018038425 518449058 /nfs/dbraw/zinc/44/90/58/518449058.db2.gz ATDLFVPMYSEXGC-BKUYFWCQSA-N 0 0 380.477 3.592 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 ZINC000016788626 518640285 /nfs/dbraw/zinc/64/02/85/518640285.db2.gz KQDRZCIPZBHJAG-UHFFFAOYSA-N 0 0 379.489 3.955 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccs1 ZINC000004943569 518798186 /nfs/dbraw/zinc/79/81/86/518798186.db2.gz DDZXRLQLTUICLY-UHFFFAOYSA-N 0 0 385.445 3.644 50 30 GHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@@H]2c2ccc(O)cc2)cc1 ZINC000016741322 519018175 /nfs/dbraw/zinc/01/81/75/519018175.db2.gz ADKLZSLQSLHJRY-HXUWFJFHSA-N 0 0 391.423 3.721 50 30 GHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810915 519031672 /nfs/dbraw/zinc/03/16/72/519031672.db2.gz JISPTKAPYXDRPI-GAJHUEQPSA-N 0 0 399.535 3.778 50 30 GHEARN C=CCn1c(C)cc(C2=NNC(=NCc3ccc4c(c3)OCO4)SC2)c1C ZINC000005156907 519170213 /nfs/dbraw/zinc/17/02/13/519170213.db2.gz PSHOUAXZRKIWRH-UHFFFAOYSA-N 0 0 382.489 3.616 50 30 GHEARN C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccccc1 ZINC000002747031 519183475 /nfs/dbraw/zinc/18/34/75/519183475.db2.gz WHULUXYAMBPYQE-UHFFFAOYSA-N 0 0 379.489 3.807 50 30 GHEARN C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NC ZINC000002618606 519189277 /nfs/dbraw/zinc/18/92/77/519189277.db2.gz CMPUCCJNKDFPNQ-UHFFFAOYSA-N 0 0 394.500 3.548 50 30 GHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(F)c1 ZINC000057291760 519202859 /nfs/dbraw/zinc/20/28/59/519202859.db2.gz MFBWCQQBKMWKAL-UHFFFAOYSA-N 0 0 394.475 3.952 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccncc1 ZINC000004388516 519210554 /nfs/dbraw/zinc/21/05/54/519210554.db2.gz WPIFYDLOTZSDLA-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1ccc2c(OCC(=O)Nc3cc(Cl)ccc3OC)cccc2c1=O ZINC000004584268 519283257 /nfs/dbraw/zinc/28/32/57/519283257.db2.gz GHQNOADWTOTJFX-UHFFFAOYSA-N 0 0 398.846 3.867 50 30 GHEARN CCCCCCCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O ZINC000097992790 520071327 /nfs/dbraw/zinc/07/13/27/520071327.db2.gz VNFLKBZSQWIEHE-UHFFFAOYSA-N 0 0 380.448 3.578 50 30 GHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1 ZINC000006784001 520877454 /nfs/dbraw/zinc/87/74/54/520877454.db2.gz PBUPUPXXCKZOTB-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2ccc(OC)c(OC)c2OC)c1C ZINC000096843724 521357647 /nfs/dbraw/zinc/35/76/47/521357647.db2.gz SYQDSYAXSUPZEB-NTMALXAHSA-N 0 0 387.432 3.730 50 30 GHEARN CCN1C(=O)/C(=C\c2cccs2)S/C1=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013150262 521517723 /nfs/dbraw/zinc/51/77/23/521517723.db2.gz HYCFNKMHCQYCBC-ODVGHASUSA-N 0 0 392.527 3.738 50 30 GHEARN N#CCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1 ZINC000007763771 534661878 /nfs/dbraw/zinc/66/18/78/534661878.db2.gz VMZXYJIOMUIWDM-UHFFFAOYSA-N 0 0 395.513 3.990 50 30 GHEARN COc1cc2ccccc2cc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000003252252 523062815 /nfs/dbraw/zinc/06/28/15/523062815.db2.gz NFXZBXALTIOTIU-UHFFFAOYSA-N 0 0 388.423 3.952 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 ZINC000102929596 523274800 /nfs/dbraw/zinc/27/48/00/523274800.db2.gz MWZDDONAJKGTTA-GROYHEBESA-N 0 0 389.835 3.700 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102519919 523788765 /nfs/dbraw/zinc/78/87/65/523788765.db2.gz HTLJRGGULVRFKO-LFVOPCPISA-N 0 0 397.471 3.954 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102642964 524033980 /nfs/dbraw/zinc/03/39/80/524033980.db2.gz PFMUDPMODDBDTL-YRMZEZPQSA-N 0 0 397.496 3.911 50 30 GHEARN COc1cccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c1 ZINC000022608186 524112384 /nfs/dbraw/zinc/11/23/84/524112384.db2.gz PLZIEWGKTRXULA-BJOHPYRUSA-N 0 0 378.354 3.574 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000102804288 524801890 /nfs/dbraw/zinc/80/18/90/524801890.db2.gz XWRLFZXZWCGFOB-WOOAAIBNSA-N 0 0 390.395 3.618 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019790748 525216585 /nfs/dbraw/zinc/21/65/85/525216585.db2.gz BNQSZAHVDHDSBP-HXUWFJFHSA-N 0 0 385.460 3.623 50 30 GHEARN COc1ccc2c(/C=C3/S/C(=N\c4nnc(C)s4)N(C)C3=O)c[nH]c2c1 ZINC000013724438 525495655 /nfs/dbraw/zinc/49/56/55/525495655.db2.gz TXVVNDRUTVOZGD-PAGIZCKBSA-N 0 0 385.474 3.570 50 30 GHEARN C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)NC1(C#N)CCCCC1 ZINC000007161910 526014429 /nfs/dbraw/zinc/01/44/29/526014429.db2.gz NPSUWFNIZXPWBY-GFCCVEGCSA-N 0 0 391.522 3.566 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)o1 ZINC000013551524 526024989 /nfs/dbraw/zinc/02/49/89/526024989.db2.gz JLQSOVLQISUCOC-LJQANCHMSA-N 0 0 392.386 3.901 50 30 GHEARN N#CCCN(C(=O)COC(=O)CCc1nc2ccccc2s1)c1ccccc1 ZINC000003276371 526449655 /nfs/dbraw/zinc/44/96/55/526449655.db2.gz WBEYRWYNICGHPC-UHFFFAOYSA-N 0 0 393.468 3.719 50 30 GHEARN N#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(c1ccccc1)c1ccccc1 ZINC000007152445 526473414 /nfs/dbraw/zinc/47/34/14/526473414.db2.gz PNTMEQVPWICIQN-QFIPXVFZSA-N 0 0 398.462 3.613 50 30 GHEARN CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1C ZINC000003318346 527166708 /nfs/dbraw/zinc/16/67/08/527166708.db2.gz ZVCQXRIGACDTLS-ODLFYWEKSA-N 0 0 394.471 3.872 50 30 GHEARN O=C(Nc1ccc(Cl)cc1)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2 ZINC000100129368 527180601 /nfs/dbraw/zinc/18/06/01/527180601.db2.gz KEUXLWIQTBTHBJ-PBHICJAKSA-N 0 0 394.858 3.815 50 30 GHEARN O=C(/C=C\c1cc(Br)ccc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000096920169 527653534 /nfs/dbraw/zinc/65/35/34/527653534.db2.gz HJNLKOJCHSFIOD-KTAJNNJTSA-N 0 0 376.181 3.815 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1)c1ccccc1 ZINC000096294913 527671907 /nfs/dbraw/zinc/67/19/07/527671907.db2.gz PTMXAZBFBZCHPT-GOSISDBHSA-N 0 0 393.468 3.613 50 30 GHEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@@H]2CCCO2)cc1 ZINC000046130860 570211637 /nfs/dbraw/zinc/21/16/37/570211637.db2.gz JUSFIPSRKRRWMI-FQEVSTJZSA-N 0 0 381.476 3.689 50 30 GHEARN CCc1cccc(NC(=NC(=O)c2cccc(OC)c2)NC[C@@H]2CCCO2)c1 ZINC000046130802 570211646 /nfs/dbraw/zinc/21/16/46/570211646.db2.gz OXBRDLRQSMRTGD-FQEVSTJZSA-N 0 0 381.476 3.635 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2OC)cc1 ZINC000046131056 570211991 /nfs/dbraw/zinc/21/19/91/570211991.db2.gz CBOOMGWIEMHFCF-GOSISDBHSA-N 0 0 381.476 3.635 50 30 GHEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](CCC(=O)NCc2ccccc2F)C1 ZINC000012476240 570237753 /nfs/dbraw/zinc/23/77/53/570237753.db2.gz GDXAIQZINJZKJS-FQEVSTJZSA-N 0 0 392.474 3.512 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccco1 ZINC000001129815 570245154 /nfs/dbraw/zinc/24/51/54/570245154.db2.gz AMKHSLABELVSIU-LHSJRXKWSA-N 0 0 381.403 3.953 50 30 GHEARN C=CCN(c1ccccc1OC)S(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000003226935 570288388 /nfs/dbraw/zinc/28/83/88/570288388.db2.gz SSDJYSAEKNJZSQ-UHFFFAOYSA-N 0 0 395.864 3.517 50 30 GHEARN CS(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1 ZINC000029206859 570310942 /nfs/dbraw/zinc/31/09/42/570310942.db2.gz WCBORRGJJVMTNN-UHFFFAOYSA-N 0 0 381.478 3.804 50 30 GHEARN CCCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OC ZINC000004062103 570356367 /nfs/dbraw/zinc/35/63/67/570356367.db2.gz LZMWNUDCDTUNNQ-HXUWFJFHSA-N 0 0 385.460 3.625 50 30 GHEARN CC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O ZINC000004900052 570359064 /nfs/dbraw/zinc/35/90/64/570359064.db2.gz OKVIEVNSVMZVKN-FCVXWEMSSA-N 0 0 380.517 3.997 50 30 GHEARN COc1cc(OC)c(CN=Nc2ccccc2[N+](=O)[O-])cc1Br ZINC000004551388 570383622 /nfs/dbraw/zinc/38/36/22/570383622.db2.gz WREYZRFGAJTTHT-RQZCQDPDSA-N 0 0 380.198 3.821 50 30 GHEARN Cc1nc(Cl)cc(N=NC(C)c2ccc(I)cc2)n1 ZINC000004595575 570386632 /nfs/dbraw/zinc/38/66/32/570386632.db2.gz YTPLPIBVWWXEBV-LSCVHKIXSA-N 0 0 386.624 3.879 50 30 GHEARN N#Cc1c(SCc2cccc(C(F)(F)F)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987666 570389290 /nfs/dbraw/zinc/38/92/90/570389290.db2.gz YEOVPPAZDOLDSK-UHFFFAOYSA-N 0 0 383.376 3.873 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccccc1O ZINC000002854591 570392144 /nfs/dbraw/zinc/39/21/44/570392144.db2.gz AZVNEBMZABFDAB-HOCLYGCPSA-N 0 0 386.521 3.624 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccccc1O ZINC000002854592 570398020 /nfs/dbraw/zinc/39/80/20/570398020.db2.gz AZVNEBMZABFDAB-ZBFHGGJFSA-N 0 0 386.521 3.624 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccccc1O ZINC000002854589 570401031 /nfs/dbraw/zinc/40/10/31/570401031.db2.gz AZVNEBMZABFDAB-GOEBONIOSA-N 0 0 386.521 3.624 50 30 GHEARN COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000004754978 570403173 /nfs/dbraw/zinc/40/31/73/570403173.db2.gz CCSHTNKUOINPQD-PYQFKKROSA-N 0 0 383.473 3.871 50 30 GHEARN C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C ZINC000053841402 570410925 /nfs/dbraw/zinc/41/09/25/570410925.db2.gz LEZWIOIVILVRLT-MRXNPFEDSA-N 0 0 393.516 3.729 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000005089782 570414692 /nfs/dbraw/zinc/41/46/92/570414692.db2.gz WRNPLXMJVKUEFY-UHFFFAOYSA-N 0 0 395.415 3.750 50 30 GHEARN CN(C)/C=N/c1c(C#N)c2n(c1C(=O)c1ccc(Br)cc1)CCC2 ZINC000004957934 570420199 /nfs/dbraw/zinc/42/01/99/570420199.db2.gz XRCQUZUWEVFPOR-SRZZPIQSSA-N 0 0 385.265 3.521 50 30 GHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1O ZINC000004987327 570421892 /nfs/dbraw/zinc/42/18/92/570421892.db2.gz FVEDVONQRVSCPX-DLBZAZTESA-N 0 0 377.440 3.714 50 30 GHEARN COc1ccc(CCC(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1Br ZINC000026251583 570423663 /nfs/dbraw/zinc/42/36/63/570423663.db2.gz BEXUOZRZCRFQQP-UHFFFAOYSA-N 0 0 393.163 3.815 50 30 GHEARN COc1ccc(NC(=O)C(=NNc2ccc(Cl)cc2)C(C)=O)cc1Cl ZINC000027748469 570442078 /nfs/dbraw/zinc/44/20/78/570442078.db2.gz UYTAGEGHIXMDKC-JWGURIENSA-N 0 0 380.231 3.998 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000005578611 570447379 /nfs/dbraw/zinc/44/73/79/570447379.db2.gz JPEDRPITXUZAQU-QGZVFWFLSA-N 0 0 392.436 3.935 50 30 GHEARN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1 ZINC000225495775 570456825 /nfs/dbraw/zinc/45/68/25/570456825.db2.gz VLGGNWAJZSEKJJ-SJCJKPOMSA-N 0 0 380.275 3.890 50 30 GHEARN CC(C)Cn1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O ZINC000007979102 570467900 /nfs/dbraw/zinc/46/79/00/570467900.db2.gz PIGDOYPRTSOGLV-UHFFFAOYSA-N 0 0 398.513 3.716 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3ccccc3N21 ZINC000005163134 570467957 /nfs/dbraw/zinc/46/79/57/570467957.db2.gz RGXNFWVSZRVNRW-IZZGNVEXSA-N 0 0 399.494 3.665 50 30 GHEARN COc1ccc(C(C)(C)C)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000006653853 570520765 /nfs/dbraw/zinc/52/07/65/570520765.db2.gz AWUZNGLLQBFZIL-UHFFFAOYSA-N 0 0 381.476 3.741 50 30 GHEARN CCCN1c2ccccc2/C(=N/NC(=S)Nc2ccc(OCC)cc2)C1=O ZINC000006708951 570546123 /nfs/dbraw/zinc/54/61/23/570546123.db2.gz VTVNGQYEOUMUEH-PYCFMQQDSA-N 0 0 382.489 3.533 50 30 GHEARN CCOC(=O)c1cnc(N=NC(CC(=O)c2cccs2)C(F)(F)F)s1 ZINC000005274682 570548006 /nfs/dbraw/zinc/54/80/06/570548006.db2.gz QXEKPPRHLDVTQS-YBFXNURJSA-N 0 0 391.396 3.985 50 30 GHEARN Cc1cc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)sc2cc1C ZINC000005299321 570551905 /nfs/dbraw/zinc/55/19/05/570551905.db2.gz XWNQEUWNOHSYFI-UHFFFAOYSA-N 0 0 376.485 3.747 50 30 GHEARN O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@@H](c3cccnc3)C12 ZINC000005377150 570569723 /nfs/dbraw/zinc/56/97/23/570569723.db2.gz KLMRJEAUFFHLGG-LIRRHRJNSA-N 0 0 377.835 3.742 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2cccs2)cc1 ZINC000005382167 570569865 /nfs/dbraw/zinc/56/98/65/570569865.db2.gz PKMNHFOWBUPVSI-KGENOOAVSA-N 0 0 399.497 3.703 50 30 GHEARN N#CCCCn1cc(C(=O)NCCc2ccc3c(c2)OCO3)c2ccccc21 ZINC000225520189 570583041 /nfs/dbraw/zinc/58/30/41/570583041.db2.gz FZAOSEHSMAFUQC-UHFFFAOYSA-N 0 0 375.428 3.646 50 30 GHEARN CCn1c2ccccc2c2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc21 ZINC000005490727 570613479 /nfs/dbraw/zinc/61/34/79/570613479.db2.gz YXUWRQHQVCRGJB-XCLFUZPHSA-N 0 0 396.520 3.534 50 30 GHEARN O=C1N/C(=N\N=C\c2ccncc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005546018 570630738 /nfs/dbraw/zinc/63/07/38/570630738.db2.gz GVWFQBZNUXXIBI-YVJZOELXSA-N 0 0 392.456 3.561 50 30 GHEARN N#Cc1cccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1 ZINC000169754019 570660575 /nfs/dbraw/zinc/66/05/75/570660575.db2.gz ILXBLHKQOTWNDN-GOSISDBHSA-N 0 0 391.862 3.610 50 30 GHEARN Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1 ZINC000012418544 570671185 /nfs/dbraw/zinc/67/11/85/570671185.db2.gz PQGFGWAFOYNFGM-VAWYXSNFSA-N 0 0 398.466 3.988 50 30 GHEARN CN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C#N ZINC000005637528 570677764 /nfs/dbraw/zinc/67/77/64/570677764.db2.gz KBVXRQBAJNSQER-UHFFFAOYSA-N 0 0 378.310 3.560 50 30 GHEARN COc1ccccc1NC(=S)N[C@@H](C)[C@@H](c1cccs1)N1CCOCC1 ZINC000013878790 570703428 /nfs/dbraw/zinc/70/34/28/570703428.db2.gz GNMFRKIFUKWMBP-KSSFIOAISA-N 0 0 391.562 3.916 50 30 GHEARN N#CCCN(C(=O)CN1CCC[C@H]1Cc1ccc(F)cc1)c1ccccc1F ZINC000058015424 570707474 /nfs/dbraw/zinc/70/74/74/570707474.db2.gz ZGTOJAQXPZRREJ-IBGZPJMESA-N 0 0 383.442 3.919 50 30 GHEARN CC(C)n1nccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000007004425 570735626 /nfs/dbraw/zinc/73/56/26/570735626.db2.gz UVERTHXHNQWOMX-UHFFFAOYSA-N 0 0 380.473 3.731 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864481 570799022 /nfs/dbraw/zinc/79/90/22/570799022.db2.gz LMZHXDWNTQZCHE-OAHLLOKOSA-N 0 0 394.500 3.644 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2 ZINC000005883997 570800940 /nfs/dbraw/zinc/80/09/40/570800940.db2.gz VSDFCRCDNPMYNC-INIZCTEOSA-N 0 0 392.484 3.708 50 30 GHEARN CC(C)[C@H](NC(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccc(Cl)cc1 ZINC000032795311 570815566 /nfs/dbraw/zinc/81/55/66/570815566.db2.gz KNGFESKFOHDEBC-FQEVSTJZSA-N 0 0 397.910 3.836 50 30 GHEARN CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(C)nnc2S1 ZINC000004518217 570834860 /nfs/dbraw/zinc/83/48/60/570834860.db2.gz AJRUCVLYUSQPLI-UHFFFAOYSA-N 0 0 376.869 3.568 50 30 GHEARN CCOC(=O)c1cccc(NC=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000334158427 570875694 /nfs/dbraw/zinc/87/56/94/570875694.db2.gz NFNFHOMDUHSBHO-UHFFFAOYSA-N 0 0 390.848 3.731 50 30 GHEARN N#CCC(=O)Nc1ccc(C(=O)OCc2ccc(Br)cc2F)cc1 ZINC000007564424 570884564 /nfs/dbraw/zinc/88/45/64/570884564.db2.gz TXFWFXDUDCTROG-UHFFFAOYSA-N 0 0 391.196 3.797 50 30 GHEARN CC/N=C1\S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC ZINC000103723510 570888290 /nfs/dbraw/zinc/88/82/90/570888290.db2.gz ZRPQOMJWXREVLG-KDWIEBRMSA-N 0 0 389.521 3.616 50 30 GHEARN C=CCOc1ccc(/C=C2/N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OCC ZINC000002081033 570934205 /nfs/dbraw/zinc/93/42/05/570934205.db2.gz QESVTSMSJUKKGL-GZTJUZNOSA-N 0 0 394.383 3.903 50 30 GHEARN COc1ccccc1[C@@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 ZINC000006294132 570937589 /nfs/dbraw/zinc/93/75/89/570937589.db2.gz ZJRJUQXBSFSDFV-OAQYLSRUSA-N 0 0 389.455 3.697 50 30 GHEARN N#C[C@H](C(=O)c1ccc(CN2CCCC2=O)cc1)c1nc2ccccc2s1 ZINC000047365261 570954661 /nfs/dbraw/zinc/95/46/61/570954661.db2.gz IGJZXFDZRYVVAF-MRXNPFEDSA-N 0 0 375.453 3.909 50 30 GHEARN C=C(C)Cc1c(C)nn(CCC(=O)N[C@@H]2CCc3cc(OC)c(OC)cc32)c1C ZINC000524734487 570981376 /nfs/dbraw/zinc/98/13/76/570981376.db2.gz JZDBSQYSFAXNNS-HXUWFJFHSA-N 0 0 397.519 3.830 50 30 GHEARN CCOC(=S)N=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000015659992 570986018 /nfs/dbraw/zinc/98/60/18/570986018.db2.gz LJXFUHJPSZUTAQ-UHFFFAOYSA-N 0 0 382.894 3.798 50 30 GHEARN Cc1nc(-c2ccccc2)sc1CNC(=O)C#Cc1ccc2c(c1)OCO2 ZINC000084064711 570993155 /nfs/dbraw/zinc/99/31/55/570993155.db2.gz NXCBBNYWNXASAN-UHFFFAOYSA-N 0 0 376.437 3.515 50 30 GHEARN Cc1ccc(NC(=O)CN2c3ccccc3C(=NNc3ccccc3)C2=O)cc1 ZINC000252611192 571015136 /nfs/dbraw/zinc/01/51/36/571015136.db2.gz IHILDJFAXCSOMP-UHFFFAOYSA-N 0 0 384.439 3.797 50 30 GHEARN O=C(OCC#CCSc1ncnn1-c1ccccc1)c1ccc(Cl)cc1 ZINC000004740870 571042861 /nfs/dbraw/zinc/04/28/61/571042861.db2.gz KKBNHGRAFQDZAH-UHFFFAOYSA-N 0 0 383.860 3.873 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccccc1C ZINC000007720973 571046353 /nfs/dbraw/zinc/04/63/53/571046353.db2.gz OULPHXRYGKFUJL-UHFFFAOYSA-N 0 0 377.444 3.947 50 30 GHEARN Cc1c(CC(=O)N2CCC(C#N)CC2)c2c(n1Cc1ccccc1)CCCC2=O ZINC000095496688 571074065 /nfs/dbraw/zinc/07/40/65/571074065.db2.gz KEGKOPDANPOYHO-UHFFFAOYSA-N 0 0 389.499 3.669 50 30 GHEARN N#CCc1cc(C(F)(F)F)c(=O)n(Cc2coc(-c3ccc(Cl)cc3)n2)n1 ZINC000888090927 842368494 /nfs/dbraw/zinc/36/84/94/842368494.db2.gz DHAZPDQJCGZOIP-UHFFFAOYSA-N 0 0 394.740 3.685 50 30 GHEARN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002692908 861513593 /nfs/dbraw/zinc/51/35/93/861513593.db2.gz PLLBYYHGUBHVJJ-UHFFFAOYSA-N 0 0 391.518 3.683 50 30 GHEARN COc1ccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1 ZINC000003364915 862367618 /nfs/dbraw/zinc/36/76/18/862367618.db2.gz SVGSCHPQMAYNLV-UHFFFAOYSA-N 0 0 382.470 3.963 50 30 GHEARN Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1C=NNC(=S)NC(C)C ZINC000254520983 852638349 /nfs/dbraw/zinc/63/83/49/852638349.db2.gz QDZMAQGVIREULQ-UHFFFAOYSA-N 0 0 384.336 3.753 50 30 GHEARN C[C@]1(c2ccc(C#N)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 ZINC000253432579 855138877 /nfs/dbraw/zinc/13/88/77/855138877.db2.gz LJJDQLQSCBHLLM-DEOSSOPVSA-N 0 0 391.434 3.990 50 30 GHEARN CC(C)n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000008156542 856017709 /nfs/dbraw/zinc/01/77/09/856017709.db2.gz SSXAHNHDGHXZNJ-UHFFFAOYSA-N 0 0 390.538 3.577 50 30 GHEARN COc1cc(OC)c(OC)cc1CN=Nc1ncnc2c3ccccc3[nH]c21 ZINC000008684755 856318680 /nfs/dbraw/zinc/31/86/80/856318680.db2.gz UUSXKNMFQAMKGL-AUEPDCJTSA-N 0 0 377.404 3.583 50 30 GHEARN Cc1nn(CC(=O)Nc2ccccc2Sc2ccccc2)c(=O)c(C#N)c1C ZINC000007441805 856639361 /nfs/dbraw/zinc/63/93/61/856639361.db2.gz DHKKLILUYPLUDT-UHFFFAOYSA-N 0 0 390.468 3.522 50 30 GHEARN N#Cc1ccsc1NC(=O)CCN1CCO[C@@H](c2ccc(Cl)cc2)C1 ZINC000040154702 856684829 /nfs/dbraw/zinc/68/48/29/856684829.db2.gz QNKXQGATFXZEPB-MRXNPFEDSA-N 0 0 375.881 3.675 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nc2ccsc2c1=O ZINC000009691182 857314048 /nfs/dbraw/zinc/31/40/48/857314048.db2.gz QTWQJQMLPVTGAB-CYBMUJFWSA-N 0 0 385.514 3.614 50 30 GHEARN O=[N+]([O-])c1cccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)c1 ZINC000012523966 859372705 /nfs/dbraw/zinc/37/27/05/859372705.db2.gz GAXDZNVYKKLCPC-UHFFFAOYSA-N 0 0 381.413 3.842 50 30 GHEARN CCN1c2cc(C(=O)Nc3ccc(C#N)cc3)ccc2C(=O)N2CCCCC[C@H]12 ZINC000169766075 859747017 /nfs/dbraw/zinc/74/70/17/859747017.db2.gz ZLUQRMKPGNQIHE-OAQYLSRUSA-N 0 0 388.471 3.993 50 30 GHEARN CCn1c2ccc(C#N)cc2nc1NC(=O)[C@@H](C[C@@H]1CCCO1)C(F)(F)F ZINC000593111217 860363523 /nfs/dbraw/zinc/36/35/23/860363523.db2.gz SVCLFIDVTOCFTP-QWHCGFSZSA-N 0 0 380.370 3.614 50 30 GHEARN C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@@H](OCC)[C@]12CCCO2 ZINC000095940082 860709292 /nfs/dbraw/zinc/70/92/92/860709292.db2.gz ATKYQLOGPJYSHH-LMMKCTJWSA-N 0 0 399.409 3.727 50 30 GHEARN Cc1cc(CN2CCN([C@H](C#N)c3ccc(Br)cc3)CC2)ccn1 ZINC000598601307 865000035 /nfs/dbraw/zinc/00/00/35/865000035.db2.gz SWCSGGUBFUOFRC-LJQANCHMSA-N 0 0 385.309 3.535 50 30 GHEARN COc1cc(NC(=O)[C@@H](C)Sc2nc(C)c(C(C)=O)cc2C#N)cc(OC)c1 ZINC000007783532 882108517 /nfs/dbraw/zinc/10/85/17/882108517.db2.gz IHCXYZJNBMRZRO-CYBMUJFWSA-N 0 0 399.472 3.601 50 30 GHEARN Cc1cnn(CCN(Cc2cc(C#N)ccc2F)Cc2cc(C#N)ccc2F)c1 ZINC000070011473 871819227 /nfs/dbraw/zinc/81/92/27/871819227.db2.gz KUINJGXQYDWQJW-UHFFFAOYSA-N 0 0 391.425 3.915 50 30 GHEARN Cc1cc(C)n2nc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)nc2n1 ZINC000032910392 889126302 /nfs/dbraw/zinc/12/63/02/889126302.db2.gz QXQBCHRVEOBFPM-WQRHYEAKSA-N 0 0 393.516 3.714 50 30 GHEARN CNC(=O)COc1ccc(/C=C/C(=O)c2oc3ccccc3c2C)cc1OC ZINC000040139793 895158710 /nfs/dbraw/zinc/15/87/10/895158710.db2.gz UYBWJNFFAFTPBZ-CSKARUKUSA-N 0 0 379.412 3.771 50 30 GHEARN N#Cc1cccnc1OC1CCN(C(=O)C2(c3cccs3)CCCC2)CC1 ZINC000096119292 914155283 /nfs/dbraw/zinc/15/52/83/914155283.db2.gz RMDKWLZMEKHTQR-UHFFFAOYSA-N 0 0 381.501 3.897 50 30 GHEARN Cc1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCOCC2)cc1 ZINC000027792951 900347553 /nfs/dbraw/zinc/34/75/53/900347553.db2.gz OHBBSYFOKISYNF-GOSISDBHSA-N 0 0 378.432 3.600 50 30 GHEARN O=C(/C=C/c1ccc(F)c(Br)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000005335876 902192369 /nfs/dbraw/zinc/19/23/69/902192369.db2.gz KFSNQGFKGJZMLJ-GORDUTHDSA-N 0 0 376.181 3.815 50 30 GHEARN N#CC(=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000005571961 902739971 /nfs/dbraw/zinc/73/99/71/902739971.db2.gz KZIGGHDFOZBVHI-XFBWPPDYSA-N 0 0 379.416 3.706 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@@H](c3ccc(OC(F)F)cc3)C2)N=N1 ZINC000952879170 904637181 /nfs/dbraw/zinc/63/71/81/904637181.db2.gz ASZAWBDCOBRWQC-MRXNPFEDSA-N 0 0 377.391 3.544 50 30 GHEARN Cc1cccc2[nH]c([C@H]3CCCN3C(=O)c3ccc(C#CC(C)(C)O)o3)nc21 ZINC000952970296 904647352 /nfs/dbraw/zinc/64/73/52/904647352.db2.gz SLNIFQFWDQVPCT-QGZVFWFLSA-N 0 0 377.444 3.564 50 30 GHEARN O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccco1 ZINC000254504688 916778076 /nfs/dbraw/zinc/77/80/76/916778076.db2.gz YOBIWSDXBPHJJX-UHFFFAOYSA-N 0 0 382.217 3.887 50 30 GHEARN CC(C)N=c1scc(-c2cccs2)n1N=Cc1ccc(O)c(O)c1O ZINC000254705073 916893241 /nfs/dbraw/zinc/89/32/41/916893241.db2.gz MWXYMRFSDRIXRJ-UHFFFAOYSA-N 0 0 375.475 3.586 50 30 GHEARN O=C(/C=C/c1cccc(NC(=O)C(F)(F)F)c1)c1ccc2c(c1)OCCO2 ZINC000011290042 924797577 /nfs/dbraw/zinc/79/75/77/924797577.db2.gz OIAOOVJJNIAWNR-GQCTYLIASA-N 0 0 377.318 3.855 50 30 GHEARN O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(N2CCOCC2)c(F)c1 ZINC000012536791 927059990 /nfs/dbraw/zinc/05/99/90/927059990.db2.gz XPTLTHKEZORJAT-RMKNXTFCSA-N 0 0 377.419 3.744 50 30 GHEARN N#CCN1CCN(c2cc(-c3ccccc3)nc3c(-c4ccccc4)cnn32)CC1 ZINC000020533564 230904831 /nfs/dbraw/zinc/90/48/31/230904831.db2.gz VGPVRKIXMRIGBM-UHFFFAOYSA-N 0 0 394.482 3.709 50 30 GHEARN N#Cc1cc2c(N)c(C(=O)Nc3ccc(Cl)c(Cl)c3)sc2nc1N ZINC000018240957 210218793 /nfs/dbraw/zinc/21/87/93/210218793.db2.gz GDHMVIOSSXUKHL-UHFFFAOYSA-N 0 0 378.244 3.891 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccn4)nn3[C@H](c3ccccc3)C12 ZINC000018198826 210217129 /nfs/dbraw/zinc/21/71/29/210217129.db2.gz DQMHOHQHUZGJNR-LJQANCHMSA-N 0 0 389.484 3.987 50 30 GHEARN CC(=O)N(c1nc(Cn2cnc(C#N)n2)cs1)c1c(C)cc(C)cc1Cl ZINC000014143892 210106391 /nfs/dbraw/zinc/10/63/91/210106391.db2.gz FGTBVPVUJFNEOD-UHFFFAOYSA-N 0 0 386.868 3.609 50 30 GHEARN CCN1CCc2c(C#N)c(NCc3ccccc3)nc(N3CCCCC3)c2C1 ZINC000013764278 210089474 /nfs/dbraw/zinc/08/94/74/210089474.db2.gz KCQIKUXXNYPLOV-UHFFFAOYSA-N 0 0 375.520 3.934 50 30 GHEARN CCOc1cc(C(=O)Nc2cccc(C#N)c2)cc(Br)c1OC ZINC000012918316 210028067 /nfs/dbraw/zinc/02/80/67/210028067.db2.gz BQORXOQLLONTNE-UHFFFAOYSA-N 0 0 375.222 3.980 50 30 GHEARN N#Cc1ccc(Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)nc1 ZINC000012824028 210017532 /nfs/dbraw/zinc/01/75/32/210017532.db2.gz LOMUCTFXMATWIG-UHFFFAOYSA-N 0 0 390.516 3.730 50 30 GHEARN N#Cc1ncn(-c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc32)n1 ZINC000012760124 210003155 /nfs/dbraw/zinc/00/31/55/210003155.db2.gz VZFBRXQKNOEBJI-UHFFFAOYSA-N 0 0 381.424 3.873 50 30 GHEARN C[C@H](CNC(=O)[C@H](C)Oc1ccc(C#N)cc1)c1nc2ccccc2n1C(F)F ZINC000010638679 209863810 /nfs/dbraw/zinc/86/38/10/209863810.db2.gz OPNQIOIMZPGCGG-KGLIPLIRSA-N 0 0 398.413 3.990 50 30 GHEARN N#Cc1ccccc1CSCCNC(=O)CSc1nc2ccccc2[nH]1 ZINC000009116039 209812842 /nfs/dbraw/zinc/81/28/42/209812842.db2.gz ROECZOIUHWWNMP-UHFFFAOYSA-N 0 0 382.514 3.576 50 30 GHEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C/C(=O)c1cc2ccccc2o1 ZINC000008944358 209807224 /nfs/dbraw/zinc/80/72/24/209807224.db2.gz IAOXFMSUNWYDBU-WAVCKPEOSA-N 0 0 384.457 3.502 50 30 GHEARN CN(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000008725903 209796520 /nfs/dbraw/zinc/79/65/20/209796520.db2.gz ZITVPLPWWQSLQH-UHFFFAOYSA-N 0 0 379.203 3.848 50 30 GHEARN CCCCCCCNC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc(OC)cc2)S1 ZINC000008426687 209782226 /nfs/dbraw/zinc/78/22/26/209782226.db2.gz QXVNYGOVPQWLGF-WXVFVKJXSA-N 0 0 391.537 3.733 50 30 GHEARN Cn1cc(C(=O)/C=C/c2cc(Br)c(Br)s2)cn1 ZINC000006925507 209707256 /nfs/dbraw/zinc/70/72/56/209707256.db2.gz BYDBGVXIXNEFHM-NSCUHMNNSA-N 0 0 376.073 3.903 50 30 GHEARN COc1ccc(C)cc1N1C[C@@H](C(=O)Nc2ccc(C#N)c(Cl)c2)CC1=O ZINC000006851843 209698008 /nfs/dbraw/zinc/69/80/08/209698008.db2.gz IZKAOAQEANJMJF-AWEZNQCLSA-N 0 0 383.835 3.520 50 30 GHEARN N#Cc1ccccc1OCC(=O)N(C[C@@H]1CCCO1)c1nc2ccccc2s1 ZINC000006652376 209664127 /nfs/dbraw/zinc/66/41/27/209664127.db2.gz XKOGLJJXAOGLQQ-INIZCTEOSA-N 0 0 393.468 3.759 50 30 GHEARN CN(C)S(=O)(=O)c1cccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)c1 ZINC000005659639 209608763 /nfs/dbraw/zinc/60/87/63/209608763.db2.gz WEAHIEDOBKQNLM-UHFFFAOYSA-N 0 0 393.578 3.603 50 30 GHEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 ZINC000005642856 209606852 /nfs/dbraw/zinc/60/68/52/209606852.db2.gz UISIQDDWKDLODJ-INIZCTEOSA-N 0 0 396.516 3.526 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)cc1OC ZINC000005577349 209603940 /nfs/dbraw/zinc/60/39/40/209603940.db2.gz PJZJFCNHUYBFJB-KRWDZBQOSA-N 0 0 387.819 3.565 50 30 GHEARN COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)N2CCOCC2)c1 ZINC000005023877 209559055 /nfs/dbraw/zinc/55/90/55/209559055.db2.gz MDUXUZGEPLUDKK-RUDMXATFSA-N 0 0 385.391 3.561 50 30 GHEARN CC1(C)Cc2c3ccccc3ccc2/C(=C/C(=O)C(=O)NCc2ccccc2)N1 ZINC000005041834 209560881 /nfs/dbraw/zinc/56/08/81/209560881.db2.gz ZNVVCOKQEMQFOY-HMAPJEAMSA-N 0 0 384.479 3.991 50 30 GHEARN O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914806 209543859 /nfs/dbraw/zinc/54/38/59/209543859.db2.gz GFINPXOJNAXWKI-WMLDXEAASA-N 0 0 380.375 3.738 50 30 GHEARN N#Cc1ccccc1OCC(=O)Nc1nc(SCc2ccccc2)ns1 ZINC000003355073 209427151 /nfs/dbraw/zinc/42/71/51/209427151.db2.gz VISQREBEKLFHSG-UHFFFAOYSA-N 0 0 382.470 3.720 50 30 GHEARN COCc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000002769606 209384013 /nfs/dbraw/zinc/38/40/13/209384013.db2.gz ZBZNJNLBHBNIKM-HXUWFJFHSA-N 0 0 399.487 3.619 50 30 GHEARN CCCCCCCNC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc21 ZINC000002399101 209361760 /nfs/dbraw/zinc/36/17/60/209361760.db2.gz BQYUOBPNTUZXKU-UHFFFAOYSA-N 0 0 397.523 3.903 50 30 GHEARN CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C ZINC000002230310 209351688 /nfs/dbraw/zinc/35/16/88/209351688.db2.gz QEIBIGFSMNIDAA-UHFFFAOYSA-N 0 0 380.558 3.922 50 30 GHEARN CC(=O)OC1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)N(c2ccccn2)C1=O ZINC000001477139 209331109 /nfs/dbraw/zinc/33/11/09/209331109.db2.gz QQCYMOCFUBXRAU-OAQYLSRUSA-N 0 0 398.418 3.870 50 30 GHEARN CCOC1=NC(C(F)(F)F)(C(F)(F)F)N=C(N=C(SC)SC)O1 ZINC000001044117 209293062 /nfs/dbraw/zinc/29/30/62/209293062.db2.gz IJCXIQFSXGYTCV-UHFFFAOYSA-N 0 0 383.339 3.668 50 30 GHEARN COc1cc(/C=C2\Oc3cc(OC(C)=O)cc(C)c3C2=O)cc(OC)c1OC ZINC000006624044 209232904 /nfs/dbraw/zinc/23/29/04/209232904.db2.gz SGKDGCNJIDYBQV-APSNUPSMSA-N 0 0 384.384 3.562 50 30 biogenic GHEARN COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O ZINC000005277675 209232128 /nfs/dbraw/zinc/23/21/28/209232128.db2.gz BVDZPQNWNMZUTI-PXNMLYILSA-N 0 0 389.201 3.617 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2CC)nnc1-c1ccncc1 ZINC000002394826 209171413 /nfs/dbraw/zinc/17/14/13/209171413.db2.gz CCPLTFRCUJNSCM-UHFFFAOYSA-N 0 0 379.489 3.819 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000001074414 209167840 /nfs/dbraw/zinc/16/78/40/209167840.db2.gz ZQHDPPQYESUYML-LJQANCHMSA-N 0 0 386.377 3.947 50 30 GHEARN C=C(C)CN1CCN(c2c3c(nc4c(-c5ccccc5)c(C)nn42)CCC3)CC1 ZINC000002204082 209169422 /nfs/dbraw/zinc/16/94/22/209169422.db2.gz HQGFDLMRKIJCLY-UHFFFAOYSA-N 0 0 387.531 3.892 50 30 GHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(F)c2)c1=O ZINC000002305691 209168100 /nfs/dbraw/zinc/16/81/00/209168100.db2.gz KWAOMBCWZNYXIO-UHFFFAOYSA-N 0 0 385.402 3.917 50 30 GHEARN C=CCN(C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1 ZINC000008371029 209162384 /nfs/dbraw/zinc/16/23/84/209162384.db2.gz VVWUPUJGSGKFFV-UHFFFAOYSA-N 0 0 387.365 3.578 50 30 GHEARN C=CCn1c(SCC(=O)OC)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000005556852 209140492 /nfs/dbraw/zinc/14/04/92/209140492.db2.gz OOWLXPMJPVCCDJ-UHFFFAOYSA-N 0 0 386.498 3.885 50 30 GHEARN N#Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1 ZINC000098211740 211379219 /nfs/dbraw/zinc/37/92/19/211379219.db2.gz GAXDVKJFHRHWEZ-UHFFFAOYSA-N 0 0 391.862 3.564 50 30 GHEARN N#Cc1c(NC(=O)CSc2nncs2)sc2c1-c1ccccc1CC2 ZINC000089857665 211186575 /nfs/dbraw/zinc/18/65/75/211186575.db2.gz LJFQPJKUHOQPQM-UHFFFAOYSA-N 0 0 384.511 3.968 50 30 GHEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1cccc(F)c1 ZINC000048264758 210848662 /nfs/dbraw/zinc/84/86/62/210848662.db2.gz KQUZDBQKDAQSMI-UHFFFAOYSA-N 0 0 395.463 3.639 50 30 GHEARN CC(C)(C)C(N)=NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020421135 210333248 /nfs/dbraw/zinc/33/32/48/210333248.db2.gz KHGCGAOSKNUNPJ-UHFFFAOYSA-N 0 0 376.322 3.816 50 30 GHEARN C[C@@H](NC(=O)c1sc2nc(N)c(C#N)cc2c1N)C12CC3CC(CC(C3)C1)C2 ZINC000019852184 210303100 /nfs/dbraw/zinc/30/31/00/210303100.db2.gz TVFBVHJTJGGRQJ-MTJJJMOGSA-N 0 0 395.532 3.667 50 30 GHEARN CCCCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C#N)cc2C1=O ZINC000014595929 221312091 /nfs/dbraw/zinc/31/20/91/221312091.db2.gz BESPWCMPVUUQGJ-UHFFFAOYSA-N 0 0 381.457 3.885 50 30 GHEARN N#Cc1ccc(NC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1Cl ZINC000058447257 136155527 /nfs/dbraw/zinc/15/55/27/136155527.db2.gz RIPKGJHLUOLHRY-UHFFFAOYSA-N 0 0 389.286 3.626 50 30 GHEARN C[C@@H]1C[C@@H](C)CN(c2cc(SCC(=O)Nc3ccc(C#N)cc3)ncn2)C1 ZINC000065133270 136159522 /nfs/dbraw/zinc/15/95/22/136159522.db2.gz QBKYZOYBICVFCM-HUUCEWRRSA-N 0 0 381.505 3.561 50 30 GHEARN C=C(C)CN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000098076116 518597590 /nfs/dbraw/zinc/59/75/90/518597590.db2.gz HBCNIZDYTBHFFW-UHFFFAOYSA-N 0 0 384.929 3.553 50 30 GHEARN C=CCOc1cccc(C(=O)N2CCC(=O)N(Cc3cccc(Cl)c3)CC2)c1 ZINC000014995808 519051673 /nfs/dbraw/zinc/05/16/73/519051673.db2.gz JLJVMWSYMRXNQL-UHFFFAOYSA-N 0 0 398.890 3.780 50 30 GHEARN C=CCS(=O)(=O)c1ccc(C)c(NCC(=O)Nc2cc(Cl)ccc2C)c1 ZINC000009220340 519075666 /nfs/dbraw/zinc/07/56/66/519075666.db2.gz FWTIYGSUGDKDTN-UHFFFAOYSA-N 0 0 392.908 3.967 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N2 ZINC000009569617 519080676 /nfs/dbraw/zinc/08/06/76/519080676.db2.gz UUHVCLJQTUFDBB-INIZCTEOSA-N 0 0 397.500 3.751 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2CCCC2)nc2scc(C3CC3)c2c1=O ZINC000007653586 519255049 /nfs/dbraw/zinc/25/50/49/519255049.db2.gz HQWLCHUCIUHZAD-GFCCVEGCSA-N 0 0 389.546 3.624 50 30 GHEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)CCc1ccccc1 ZINC000100874943 519262616 /nfs/dbraw/zinc/26/26/16/519262616.db2.gz OYXWRYWAHBTJHV-LNVKXUELSA-N 0 0 379.485 3.907 50 30 GHEARN C=CCn1c2ccc(NS(=O)(=O)c3ccc4c(c3)CCC4)cc2sc1=O ZINC000046017784 519262928 /nfs/dbraw/zinc/26/29/28/519262928.db2.gz SRDFDITWJGOFRA-UHFFFAOYSA-N 0 0 386.498 3.539 50 30 GHEARN CC(C)N1CN=C(Nc2nc3ccc(Cl)cc3c(-c3ccccc3)n2)NC1 ZINC000019320387 519691370 /nfs/dbraw/zinc/69/13/70/519691370.db2.gz NFVVNWRFEKJCCC-UHFFFAOYSA-N 0 0 380.883 3.756 50 30 GHEARN CC(C)NC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccccc13)C2=O ZINC000217886526 519708908 /nfs/dbraw/zinc/70/89/08/519708908.db2.gz SNFLRWZSPNFMFB-UFFVCSGVSA-N 0 0 390.439 3.698 50 30 biogenic GHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 ZINC000008410931 519829087 /nfs/dbraw/zinc/82/90/87/519829087.db2.gz ZRJHSBPYERXVFN-RNJZWHOHSA-N 0 0 388.537 3.684 50 30 GHEARN CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000002533895 519902443 /nfs/dbraw/zinc/90/24/43/519902443.db2.gz BDFYTTLGSYXBEF-SRZZPIQSSA-N 0 0 377.897 3.746 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC ZINC000019314807 520509687 /nfs/dbraw/zinc/50/96/87/520509687.db2.gz ROULZCFEZUNMTG-LJQANCHMSA-N 0 0 385.460 3.625 50 30 GHEARN CCN(CC)C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 ZINC000003356865 520563291 /nfs/dbraw/zinc/56/32/91/520563291.db2.gz LJNNUDGXFPGWMS-UHFFFAOYSA-N 0 0 375.270 3.708 50 30 GHEARN CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000004626406 521026943 /nfs/dbraw/zinc/02/69/43/521026943.db2.gz NNECHDCPOBFQHY-BEFAXECRSA-N 0 0 387.476 3.974 50 30 GHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3cccn3C)S2)cc1 ZINC000036257652 521124360 /nfs/dbraw/zinc/12/43/60/521124360.db2.gz FQTUDYMLWMBHIP-FOWTUZBSSA-N 0 0 384.457 3.577 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1O ZINC000096765581 521982091 /nfs/dbraw/zinc/98/20/91/521982091.db2.gz QELCEOOWVSGQNX-DJWKRKHSSA-N 0 0 391.826 3.926 50 30 GHEARN COC(=O)c1cccc2c(CN=Nc3nnc(Cl)c4ccccc34)c[nH]c21 ZINC000016945225 522251728 /nfs/dbraw/zinc/25/17/28/522251728.db2.gz ORUBDWHBTOVVIY-LSHDLFTRSA-N 0 0 379.807 3.997 50 30 GHEARN CN(C)c1cccc(C(=O)N=C(NCc2ccncc2)Nc2ccccc2F)c1 ZINC000035480988 522254603 /nfs/dbraw/zinc/25/46/03/522254603.db2.gz JFJSEOSXWBRTSQ-UHFFFAOYSA-N 0 0 391.450 3.685 50 30 GHEARN COCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018059508 522828938 /nfs/dbraw/zinc/82/89/38/522828938.db2.gz CPJXZZODOZCGJF-FYJGNVAPSA-N 0 0 378.457 3.508 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000019830928 522877289 /nfs/dbraw/zinc/87/72/89/522877289.db2.gz QJKUARJAKPOZKK-LJQANCHMSA-N 0 0 393.439 3.570 50 30 biogenic GHEARN COC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036257255 522895365 /nfs/dbraw/zinc/89/53/65/522895365.db2.gz NLBCXLHUFCYORG-MHWRWJLKSA-N 0 0 383.425 3.560 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2F)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257203 522897718 /nfs/dbraw/zinc/89/77/18/522897718.db2.gz SZXFHHCVBKVKPB-MHWRWJLKSA-N 0 0 385.416 3.993 50 30 GHEARN CN(Cc1ccc(Br)cc1)C(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000006602737 523198656 /nfs/dbraw/zinc/19/86/56/523198656.db2.gz WNWKMNNTBHYXHZ-UHFFFAOYSA-N 0 0 386.249 3.573 50 30 GHEARN COc1ccc(/C(C)=N\N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000001221336 523362691 /nfs/dbraw/zinc/36/26/91/523362691.db2.gz KYVTYBQHGMDNIU-SLCIXIPPSA-N 0 0 387.892 3.903 50 30 GHEARN COc1ccc(/C=C2/CSC/C(=C/c3ccc(OC)c(O)c3)C2=O)cc1O ZINC000096766118 523411064 /nfs/dbraw/zinc/41/10/64/523411064.db2.gz WRNUUUREXVLBJO-DUGOVBPYSA-N 0 0 384.453 3.898 50 30 GHEARN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)c(OC)c1 ZINC000032502135 523421622 /nfs/dbraw/zinc/42/16/22/523421622.db2.gz XCDXSZASSBJQJT-UKWGHVSLSA-N 0 0 393.439 3.943 50 30 GHEARN Cc1cc(C(=O)ONC(=O)c2ccco2)nn1-c1cc(Cl)ccc1Cl ZINC000001042671 524196517 /nfs/dbraw/zinc/19/65/17/524196517.db2.gz FPNIHAXHQPOBQR-UHFFFAOYSA-N 0 0 380.187 3.582 50 30 GHEARN COc1ccccc1C(=O)Nc1nnc(/N=C/c2ccc([N+](=O)[O-])s2)s1 ZINC000027470358 524360508 /nfs/dbraw/zinc/36/05/08/524360508.db2.gz IGBCERWBEGMTPY-LZYBPNLTSA-N 0 0 389.418 3.519 50 30 GHEARN COc1ccc(NN=C(C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1 ZINC000005022334 524380753 /nfs/dbraw/zinc/38/07/53/524380753.db2.gz UGULJGGISVXDHO-HAHDFKILSA-N 0 0 378.413 3.887 50 30 GHEARN C[C@H]1CN(C(=O)Cc2ccc3c(c2)OCCO3)/C(=N/CCc2ccccc2)S1 ZINC000018054409 524486963 /nfs/dbraw/zinc/48/69/63/524486963.db2.gz FRMZGQPKTZSYEQ-GBWQBGJGSA-N 0 0 396.512 3.563 50 30 GHEARN COc1ccc(OC)c([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000019315058 524888237 /nfs/dbraw/zinc/88/82/37/524888237.db2.gz IPXFSTIRPKTLHE-HXUWFJFHSA-N 0 0 385.460 3.623 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102881011 525213315 /nfs/dbraw/zinc/21/33/15/525213315.db2.gz DMRFWWZCEWVZSA-YDJIHCHBSA-N 0 0 389.407 3.910 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006786753 525392380 /nfs/dbraw/zinc/39/23/80/525392380.db2.gz ACWBIOXSBZBGAL-YJBOKZPZSA-N 0 0 399.468 3.514 50 30 GHEARN Cc1c(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)sc2cccc(F)c12 ZINC000010683120 525670489 /nfs/dbraw/zinc/67/04/89/525670489.db2.gz KNRUMNPFGXCBQQ-BLVKFPJESA-N 0 0 376.453 3.949 50 30 GHEARN C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)NC1(C#N)CCCCC1 ZINC000006549754 526001384 /nfs/dbraw/zinc/00/13/84/526001384.db2.gz JBPOUXZKZZLLHZ-OAHLLOKOSA-N 0 0 395.532 3.968 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccc(Cl)c1)C2=O)N1CCOCC1 ZINC000013787169 526443311 /nfs/dbraw/zinc/44/33/11/526443311.db2.gz VKCKQOLKJFSPPC-WQRHYEAKSA-N 0 0 385.803 3.787 50 30 GHEARN N#CCN(C(=O)COC(=O)c1ccccc1Cc1ccccc1)c1ccccc1 ZINC000007645761 526469301 /nfs/dbraw/zinc/46/93/01/526469301.db2.gz RFLYRQKWGZIJDG-UHFFFAOYSA-N 0 0 384.435 3.991 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Cl)c1 ZINC000000798981 526824895 /nfs/dbraw/zinc/82/48/95/526824895.db2.gz DWJSXKMCACRZHE-PBHICJAKSA-N 0 0 387.819 3.690 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1cccnc1)N=C(Nc1nc3ccccc3s1)N2 ZINC000019890761 526968254 /nfs/dbraw/zinc/96/82/54/526968254.db2.gz FWCFVSABIOTGAM-GOSISDBHSA-N 0 0 375.457 3.811 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(CCc2ccccc2)/C1=C/c1ccncc1 ZINC000013730865 527135284 /nfs/dbraw/zinc/13/52/84/527135284.db2.gz KFFBFHCHJYPABA-CAPFRKAQSA-N 0 0 390.464 3.552 50 30 GHEARN NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(O)cc1 ZINC000013548525 527136231 /nfs/dbraw/zinc/13/62/31/527136231.db2.gz UYUWRCFKTLCEHD-UHFFFAOYSA-N 0 0 383.860 3.886 50 30 GHEARN O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2nncc(-c3ccccc3)n2)cc1 ZINC000005016487 527344205 /nfs/dbraw/zinc/34/42/05/527344205.db2.gz MDVGPUFCYMASJU-FYJGNVAPSA-N 0 0 385.387 3.684 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2ccc(C)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046129045 570210864 /nfs/dbraw/zinc/21/08/64/570210864.db2.gz DIPRJDYGBDFDFZ-FQEVSTJZSA-N 0 0 381.476 3.771 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N2 ZINC000007990952 570217245 /nfs/dbraw/zinc/21/72/45/570217245.db2.gz ONEOIOKIOQBQJU-CYBMUJFWSA-N 0 0 389.502 3.504 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1cc(F)ccc1Br ZINC000048368262 570247885 /nfs/dbraw/zinc/24/78/85/570247885.db2.gz TYTYHSKVMQZMLN-NSHDSACASA-N 0 0 377.213 3.544 50 30 GHEARN O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000001513500 570264029 /nfs/dbraw/zinc/26/40/29/570264029.db2.gz CETWDGWNHCUVIT-XSFVSMFZSA-N 0 0 397.412 3.700 50 30 GHEARN COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)cc1OC ZINC000020589579 570269257 /nfs/dbraw/zinc/26/92/57/570269257.db2.gz GRMVIMSCWHFHMH-NDENLUEZSA-N 0 0 395.455 3.930 50 30 GHEARN C[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC#N)c1ccccc1 ZINC000021678246 570294556 /nfs/dbraw/zinc/29/45/56/570294556.db2.gz WEUAZNQKMLJVOD-MRXNPFEDSA-N 0 0 375.428 3.589 50 30 GHEARN C=CCN(Cc1coc(-c2ccccc2)n1)S(=O)(=O)c1ccc(OC)cc1 ZINC000012946375 570316896 /nfs/dbraw/zinc/31/68/96/570316896.db2.gz KLJFRQKSOWDUCH-UHFFFAOYSA-N 0 0 384.457 3.727 50 30 GHEARN N#Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)c(F)c1 ZINC000010851557 570324581 /nfs/dbraw/zinc/32/45/81/570324581.db2.gz YXMLJDAVLQKGOH-UHFFFAOYSA-N 0 0 388.395 3.821 50 30 GHEARN CCOc1cc(/C=C2\N=C(SCC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000003000728 570325462 /nfs/dbraw/zinc/32/54/62/570325462.db2.gz VUADKUWDBNWIQP-WDZFZDKYSA-N 0 0 396.446 3.642 50 30 GHEARN C=CCN(C(=O)CCCn1c(=O)oc2ccccc21)c1nc2c(s1)CCCC2 ZINC000023656601 570329574 /nfs/dbraw/zinc/32/95/74/570329574.db2.gz CEIXDCKWALWXAQ-UHFFFAOYSA-N 0 0 397.500 3.929 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(-c2cccs2)o1 ZINC000575608030 570331189 /nfs/dbraw/zinc/33/11/89/570331189.db2.gz HWQLUHMEDMCXEE-UHFFFAOYSA-N 0 0 385.832 3.788 50 30 GHEARN C(=NN=c1cc(N2CCCC2)[nH]c(N2CCCC2)n1)c1c[nH]c2ccccc12 ZINC000004511097 570380513 /nfs/dbraw/zinc/38/05/13/570380513.db2.gz ZPCDZWMTZWCVBI-HZHRSRAPSA-N 0 0 375.480 3.604 50 30 GHEARN N#Cc1ccc(-c2ccc(OCC(=O)N3CC(=O)Nc4ccccc43)cc2)cc1 ZINC000006408962 570406223 /nfs/dbraw/zinc/40/62/23/570406223.db2.gz AAWSLWYSRNXTIF-UHFFFAOYSA-N 0 0 383.407 3.589 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2C1 ZINC000005063685 570409090 /nfs/dbraw/zinc/40/90/90/570409090.db2.gz GCXLDJMTNJWRBL-SNVBAGLBSA-N 0 0 399.497 3.600 50 30 GHEARN Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1[N+](=O)[O-] ZINC000004833101 570409458 /nfs/dbraw/zinc/40/94/58/570409458.db2.gz KFGODMANOMKHQZ-SJORKVTESA-N 0 0 376.412 3.908 50 30 GHEARN Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1[N+](=O)[O-] ZINC000004833105 570409460 /nfs/dbraw/zinc/40/94/60/570409460.db2.gz KFGODMANOMKHQZ-IAGOWNOFSA-N 0 0 376.412 3.908 50 30 GHEARN C=CCn1c(SCc2nc(C(C)C)no2)nc2sc3c(c2c1=O)CCC3 ZINC000012998871 570412998 /nfs/dbraw/zinc/41/29/98/570412998.db2.gz DYGYIZZPWLTXPH-UHFFFAOYSA-N 0 0 388.518 3.931 50 30 GHEARN O=C1C[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004915597 570418042 /nfs/dbraw/zinc/41/80/42/570418042.db2.gz SXPOTTPDMWJTHD-GDBMZVCRSA-N 0 0 379.387 3.559 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1 ZINC000004916258 570418152 /nfs/dbraw/zinc/41/81/52/570418152.db2.gz ZBTUETVRNKHFBB-KSSFIOAISA-N 0 0 395.430 3.847 50 30 GHEARN C=CCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1 ZINC000006450562 570424347 /nfs/dbraw/zinc/42/43/47/570424347.db2.gz UQGYBHVMHMDBHC-KMUCBOENSA-N 0 0 393.512 3.978 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000005214271 570431410 /nfs/dbraw/zinc/43/14/10/570431410.db2.gz ZAOHHVHOCJBAGZ-BKQORJHRSA-N 0 0 388.290 3.613 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(CC)c1C ZINC000005526070 570444490 /nfs/dbraw/zinc/44/44/90/570444490.db2.gz VFXHHRRSLXURAZ-FQEVSTJZSA-N 0 0 385.508 3.687 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923731 570462135 /nfs/dbraw/zinc/46/21/35/570462135.db2.gz XZDULZDJCUGEQR-OAHLLOKOSA-N 0 0 396.516 3.868 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccccc1 ZINC000006549226 570472535 /nfs/dbraw/zinc/47/25/35/570472535.db2.gz PVMUDQVAABLSJQ-UHFFFAOYSA-N 0 0 376.206 3.704 50 30 GHEARN C#CCN1CCCC[C@@H]1C(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C ZINC000072284850 570473788 /nfs/dbraw/zinc/47/37/88/570473788.db2.gz FLRKONFLBFSADV-KBXCAEBGSA-N 0 0 385.508 3.923 50 30 GHEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C ZINC000011052191 570478224 /nfs/dbraw/zinc/47/82/24/570478224.db2.gz PGSNLPWQXDOPNY-CYBMUJFWSA-N 0 0 398.488 3.588 50 30 GHEARN CCC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)S1 ZINC000005175865 570493853 /nfs/dbraw/zinc/49/38/53/570493853.db2.gz UKCJXCMXBBVTIH-BOPFTXTBSA-N 0 0 384.432 3.901 50 30 GHEARN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2F)cc1 ZINC000004368698 570496883 /nfs/dbraw/zinc/49/68/83/570496883.db2.gz SSTQNNNJAKFOBB-FQEVSTJZSA-N 0 0 378.407 3.874 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000004602349 570497831 /nfs/dbraw/zinc/49/78/31/570497831.db2.gz NYCCWZDLNQJJTK-HXUWFJFHSA-N 0 0 378.428 3.623 50 30 GHEARN COc1ccc(Nc2nnc(SCC(=O)Nc3ccccc3C#N)s2)cc1 ZINC000006623645 570507185 /nfs/dbraw/zinc/50/71/85/570507185.db2.gz BBYPCSXEJVARMV-UHFFFAOYSA-N 0 0 397.485 3.893 50 30 GHEARN COc1ccccc1-c1noc([C@H]2CCCN2C(=O)c2ccc(C#N)cc2F)n1 ZINC000064747305 570531917 /nfs/dbraw/zinc/53/19/17/570531917.db2.gz FMQMFXFPIQTIRU-QGZVFWFLSA-N 0 0 392.390 3.733 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000008465799 570532069 /nfs/dbraw/zinc/53/20/69/570532069.db2.gz PEYKEZBOECAUAZ-FQEVSTJZSA-N 0 0 386.407 3.873 50 30 GHEARN Cc1ccc(NC(=O)OC(C)(C)C)c(OCC(=O)NCc2ccc(C#N)cc2)c1 ZINC000072311143 570537449 /nfs/dbraw/zinc/53/74/49/570537449.db2.gz QEKCEJXLSUHUHT-UHFFFAOYSA-N 0 0 395.459 3.909 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1 ZINC000008997699 570545923 /nfs/dbraw/zinc/54/59/23/570545923.db2.gz LCNRFKSFQDCEPD-GOSISDBHSA-N 0 0 376.437 3.922 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000006738217 570562399 /nfs/dbraw/zinc/56/23/99/570562399.db2.gz HKLNNDUUUUCZEE-AWEZNQCLSA-N 0 0 391.294 3.785 50 30 GHEARN C=CCn1c(SCC(=O)NCCCc2ccccc2)nnc1-c1ccccc1 ZINC000003563058 570611453 /nfs/dbraw/zinc/61/14/53/570611453.db2.gz JDEVRXAPDLGGIS-UHFFFAOYSA-N 0 0 392.528 3.972 50 30 GHEARN CCOc1cc(C(=O)Oc2ccc(C#N)cc2OC)cc(OCC)c1OCC ZINC000005511467 570618911 /nfs/dbraw/zinc/61/89/11/570618911.db2.gz CAXHKQMYFLBZDO-UHFFFAOYSA-N 0 0 385.416 3.982 50 30 GHEARN N#Cc1cccc(CSc2nnc(NC(=O)COc3ccccc3)s2)c1 ZINC000006835824 570638004 /nfs/dbraw/zinc/63/80/04/570638004.db2.gz MOKDRIIZGFCKHC-UHFFFAOYSA-N 0 0 382.470 3.720 50 30 GHEARN Cc1nc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)c(C#N)c(C)c1C ZINC000006980717 570729045 /nfs/dbraw/zinc/72/90/45/570729045.db2.gz HBMBLVLWBSCHBZ-IBGZPJMESA-N 0 0 381.501 3.571 50 30 GHEARN COc1cc(OC)cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1 ZINC000013690850 570775531 /nfs/dbraw/zinc/77/55/31/570775531.db2.gz VJHGJLODSJGSSJ-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN COc1ccccc1-c1nc(NC(=O)C(=O)c2c(C)[nH]c3ccccc32)n[nH]1 ZINC000052779030 570816933 /nfs/dbraw/zinc/81/69/33/570816933.db2.gz IVMDFCHKZUGMDW-UHFFFAOYSA-N 0 0 375.388 3.741 50 30 GHEARN Cc1cc(C)cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1 ZINC000013097618 570821741 /nfs/dbraw/zinc/82/17/41/570821741.db2.gz UYRYELLHADFBBR-UHFFFAOYSA-N 0 0 399.516 3.807 50 30 GHEARN C=CCn1c(C)cc(C(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)c1C ZINC000004539975 570851500 /nfs/dbraw/zinc/85/15/00/570851500.db2.gz SMRFLWLVTHGEQD-LJQANCHMSA-N 0 0 398.484 3.520 50 30 GHEARN CS(=O)(=O)c1ccc(Cl)c(NC=C2C(=O)CC3(CCCCC3)CC2=O)c1 ZINC000102632997 570855104 /nfs/dbraw/zinc/85/51/04/570855104.db2.gz WXNOOGRXPQJFAL-UHFFFAOYSA-N 0 0 395.908 3.922 50 30 GHEARN N#Cc1ccc(N2CC[C@H](Oc3ccc(Br)cc3F)C2=O)cc1 ZINC000170621617 570877255 /nfs/dbraw/zinc/87/72/55/570877255.db2.gz UUKXYTSEJPRPSM-INIZCTEOSA-N 0 0 375.197 3.644 50 30 GHEARN CCSC1=N[C@@H](c2ccc(NC(C)=O)cc2)[C@]2(C#N)C(=N)NC(SCC)=C12 ZINC000004727231 570878670 /nfs/dbraw/zinc/87/86/70/570878670.db2.gz XEJJXOARHAGLFI-HNAYVOBHSA-N 0 0 399.545 3.697 50 30 GHEARN CC(C)[C@@H]1SC(NN=Cc2ccc(OCc3ccc(F)cc3)cc2)=NC1=O ZINC000003671385 570882677 /nfs/dbraw/zinc/88/26/77/570882677.db2.gz COFYSWDZSXSLNO-QPHXDFOYSA-N 0 0 385.464 3.982 50 30 GHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@]12CCN(C(=O)c1ccccc1F)C2 ZINC000097096254 570891949 /nfs/dbraw/zinc/89/19/49/570891949.db2.gz DKSBCZMVVBVSQT-QHCPKHFHSA-N 0 0 394.494 3.823 50 30 GHEARN Cn1c2ccccc2c2nnc(N=NCc3ccc(Br)cc3)nc21 ZINC000004733878 570948275 /nfs/dbraw/zinc/94/82/75/570948275.db2.gz GWNMRRHLFYWKJL-VXLYETTFSA-N 0 0 381.237 3.725 50 30 GHEARN CN(Cc1ccccc1O)C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1 ZINC000047521236 570962159 /nfs/dbraw/zinc/96/21/59/570962159.db2.gz JSMFPNFXJNWDDI-UHFFFAOYSA-N 0 0 379.338 3.869 50 30 GHEARN C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)cc1 ZINC000011371623 570994569 /nfs/dbraw/zinc/99/45/69/570994569.db2.gz LQDPAAVXWCIAMQ-AWEZNQCLSA-N 0 0 396.520 3.594 50 30 GHEARN COc1ccccc1NC(=NCc1ccncc1)NC(=O)c1ccc(C)c(F)c1 ZINC000045940053 571001315 /nfs/dbraw/zinc/00/13/15/571001315.db2.gz JDSPWRMBPTXLFS-UHFFFAOYSA-N 0 0 392.434 3.745 50 30 GHEARN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2ccco2)c1OC ZINC000252606381 571006955 /nfs/dbraw/zinc/00/69/55/571006955.db2.gz GSPRGDXWDUGWNP-UHFFFAOYSA-N 0 0 375.384 3.556 50 30 GHEARN CN(C)C(=O)O/N=C/c1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1 ZINC000091695297 571026401 /nfs/dbraw/zinc/02/64/01/571026401.db2.gz YMQZUOUYOFWAAT-SSDVNMTOSA-N 0 0 380.370 3.866 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1 ZINC000007763860 571033920 /nfs/dbraw/zinc/03/39/20/571033920.db2.gz PTRSNDKCSDPDGA-UHFFFAOYSA-N 0 0 395.513 3.868 50 30 GHEARN CC[C@H](C)Nc1nc2c(C)cccn2c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1 ZINC000254869923 844273631 /nfs/dbraw/zinc/27/36/31/844273631.db2.gz NBQRUPGHPHWDKT-AWEZNQCLSA-N 0 0 379.420 3.872 50 30 GHEARN C=CC[C@H](CC)NC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 ZINC000544112154 839332291 /nfs/dbraw/zinc/33/22/91/839332291.db2.gz RTLNHDQWPGKSFP-JTQLQIEISA-N 0 0 375.782 3.555 50 30 GHEARN O=C(C[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1)ON1C(=O)CCC1=O ZINC000334160558 840813810 /nfs/dbraw/zinc/81/38/10/840813810.db2.gz HGNHINODJSRTMN-MRXNPFEDSA-N 0 0 375.783 3.608 50 30 GHEARN N#Cc1ccc(/C=C\C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 ZINC000042674632 841109442 /nfs/dbraw/zinc/10/94/42/841109442.db2.gz PSWMMRRDKGNSEO-KTKRTIGZSA-N 0 0 388.496 3.526 50 30 GHEARN Cc1nc2ccccc2n1CCc1nc2c3ccccc3nc(SCC#N)n2n1 ZINC000002969465 862069919 /nfs/dbraw/zinc/06/99/19/862069919.db2.gz SPRAFOJFAGXPBR-UHFFFAOYSA-N 0 0 399.483 3.794 50 30 GHEARN C[C@@H](CN1CCc2ccccc2C1)NC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000821294857 862312009 /nfs/dbraw/zinc/31/20/09/862312009.db2.gz XLXIGXMAPUYCNN-SFHVURJKSA-N 0 0 388.511 3.756 50 30 GHEARN N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1 ZINC000003298877 862318277 /nfs/dbraw/zinc/31/82/77/862318277.db2.gz OIKODZXIHIFVFS-UHFFFAOYSA-N 0 0 389.386 3.967 50 30 GHEARN COc1cc(C=NOCC(=O)N2CCCc3ccccc32)ccc1OC(F)F ZINC000254447593 852229262 /nfs/dbraw/zinc/22/92/62/852229262.db2.gz DNQGPHBUJJCLEX-UHFFFAOYSA-N 0 0 390.386 3.627 50 30 GHEARN CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1 ZINC000003321652 862340259 /nfs/dbraw/zinc/34/02/59/862340259.db2.gz FYKAULLHDDVBGZ-HNNXBMFYSA-N 0 0 393.443 3.848 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)c2c(F)cccc2F)sc2c1CCCCC2 ZINC000003320801 862340372 /nfs/dbraw/zinc/34/03/72/862340372.db2.gz NVRQPFQVEXOXOZ-UHFFFAOYSA-N 0 0 390.411 3.962 50 30 GHEARN N#Cc1ccc(CSc2nnc(NC(=O)c3ccccc3[N+](=O)[O-])s2)cc1 ZINC000003341855 862353613 /nfs/dbraw/zinc/35/36/13/862353613.db2.gz UAGYMJVXFZQOSW-UHFFFAOYSA-N 0 0 397.441 3.863 50 30 GHEARN C[C@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1Cl ZINC000003474565 862439880 /nfs/dbraw/zinc/43/98/80/862439880.db2.gz HIPWATMRQVCCFL-NSHDSACASA-N 0 0 377.227 3.899 50 30 GHEARN C[C@H](C(=O)Nc1cc(Cl)ccc1C#N)n1nc(-c2cccs2)ccc1=O ZINC000056905919 855716283 /nfs/dbraw/zinc/71/62/83/855716283.db2.gz BFVSMYAMXAXOLE-LLVKDONJSA-N 0 0 384.848 3.697 50 30 GHEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2c3ccccc3C[C@H]2C)c1C#N ZINC000008193824 856055976 /nfs/dbraw/zinc/05/59/76/856055976.db2.gz PVUSWTYKDNABPX-BEFAXECRSA-N 0 0 392.503 3.545 50 30 GHEARN CCOC(=O)c1c(CSc2ccc(C)cc2)nc2c(C#N)c(OC)ccn21 ZINC000230550920 856218357 /nfs/dbraw/zinc/21/83/57/856218357.db2.gz NICLLSGEEQOTOO-UHFFFAOYSA-N 0 0 381.457 3.992 50 30 GHEARN COc1cccc(NC(=O)COc2nc(CC(C)C)c3c(c2C#N)CCC3)c1 ZINC000032088139 862801844 /nfs/dbraw/zinc/80/18/44/862801844.db2.gz UXRGZRCWBMGVHM-UHFFFAOYSA-N 0 0 379.460 3.667 50 30 GHEARN C=CCN1c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OCC(C)(C)C1=O ZINC000008958793 856674519 /nfs/dbraw/zinc/67/45/19/856674519.db2.gz UVHYGCKOPYXJCJ-UHFFFAOYSA-N 0 0 394.427 3.605 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 ZINC000009691921 857314587 /nfs/dbraw/zinc/31/45/87/857314587.db2.gz XGCLIBNMKUKUTQ-RCDICMHDSA-N 0 0 381.476 3.504 50 30 GHEARN CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1 ZINC000004275187 862923806 /nfs/dbraw/zinc/92/38/06/862923806.db2.gz KVSWCCITRXWCRG-UHFFFAOYSA-N 0 0 397.500 3.956 50 30 GHEARN CN=c1scc(-c2cc(OC)ccc2OC)n1N=C(C)c1ccc(C#N)cc1 ZINC000606348030 859834429 /nfs/dbraw/zinc/83/44/29/859834429.db2.gz VONKYBJPZJCYCV-UHFFFAOYSA-N 0 0 392.484 3.908 50 30 GHEARN N#Cc1cccc(C(=O)N2CCCC[C@@H]2CCn2cc(-c3ccccc3)nn2)c1 ZINC000581818437 870050656 /nfs/dbraw/zinc/05/06/56/870050656.db2.gz BLHKKLSZQPHXTC-OAQYLSRUSA-N 0 0 385.471 3.902 50 30 GHEARN N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccccc1Cl)N1CCOCC1 ZINC000027792971 900347767 /nfs/dbraw/zinc/34/77/67/900347767.db2.gz OGTFUOJDCUGXGM-KRWDZBQOSA-N 0 0 398.850 3.945 50 30 GHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@@H](C)OC[C@@H]1CCCO1 ZINC000058158931 900907190 /nfs/dbraw/zinc/90/71/90/900907190.db2.gz HDLKEKJJSXOICR-QAPCUYQASA-N 0 0 381.432 3.577 50 30 GHEARN O=S(=O)(N=C(Nc1ccc2c(c1)OCO2)c1ccccc1)c1cccs1 ZINC000004869067 901529207 /nfs/dbraw/zinc/52/92/07/901529207.db2.gz DVQZTDQMAHIUAV-UHFFFAOYSA-N 0 0 386.454 3.724 50 30 GHEARN C[C@H](OC(=O)/C=C\c1cccc2cccnc12)C(=O)NC1(C#N)CCCCC1 ZINC000096941169 915252198 /nfs/dbraw/zinc/25/21/98/915252198.db2.gz YMTUYHCRDFSXSR-SNGWPZLWSA-N 0 0 377.444 3.522 50 30 GHEARN N#CCCNN=C(Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1 ZINC000254583964 916831580 /nfs/dbraw/zinc/83/15/80/916831580.db2.gz WTFWFBHRFSIZLU-UHFFFAOYSA-N 0 0 382.265 3.775 50 30 GHEARN CC(=NNC(=S)Nc1cccc(C)c1C)c1ccc(N2CCOCC2)cc1 ZINC000254804168 917024120 /nfs/dbraw/zinc/02/41/20/917024120.db2.gz PTGWIKPZXJANDF-UHFFFAOYSA-N 0 0 382.533 3.851 50 30 GHEARN CCN=c1scc(-c2ccc(OC)cc2OC)n1N=Cc1ccc(C#N)cc1 ZINC000254823937 917061065 /nfs/dbraw/zinc/06/10/65/917061065.db2.gz DRFMBDWQUNRBNC-UHFFFAOYSA-N 0 0 392.484 3.908 50 30 GHEARN CN=c1scc(-c2ccc3c(c2)OCCO3)n1N=Cc1c[nH]c2ccccc12 ZINC000254871062 917143192 /nfs/dbraw/zinc/14/31/92/917143192.db2.gz NAYUPGKUTVLEQH-UHFFFAOYSA-N 0 0 390.468 3.882 50 30 GHEARN C[C@@H](ON=C(N)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000015281086 919371178 /nfs/dbraw/zinc/37/11/78/919371178.db2.gz DFSRPQWYANEJDC-QGZVFWFLSA-N 0 0 389.455 3.930 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NC2CC2)cc1 ZINC000032828786 230918061 /nfs/dbraw/zinc/91/80/61/230918061.db2.gz UFBXOKCSNGHMBR-GOSISDBHSA-N 0 0 378.457 3.551 50 30 GHEARN N#CCCSc1ccccc1NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1 ZINC000095953519 230998698 /nfs/dbraw/zinc/99/86/98/230998698.db2.gz SNPOCPODDTXFOW-UHFFFAOYSA-N 0 0 393.468 3.594 50 30 GHEARN CC(C)Oc1cccc([C@H]2NN[C@@H](S)N2/N=C/c2c[nH]c3ccccc23)c1 ZINC000019171151 210228582 /nfs/dbraw/zinc/22/85/82/210228582.db2.gz YRGSNLVBEKDFTA-CFCUBEPFSA-N 0 0 381.505 3.611 50 30 GHEARN C[C@@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C1 ZINC000018222041 210218376 /nfs/dbraw/zinc/21/83/76/210218376.db2.gz RQLLVSNAMTWVIM-JKYUHCHBSA-N 0 0 384.308 3.843 50 30 GHEARN O=C1C[C@@H](c2ccccc2)CC2=Nc3ncnn3[C@@H](c3cc(F)cc(F)c3)C12 ZINC000018222039 210218077 /nfs/dbraw/zinc/21/80/77/210218077.db2.gz YGWUEIKJBWTKOE-RBZFPXEDSA-N 0 0 378.382 3.972 50 30 GHEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc1N ZINC000018191102 210217125 /nfs/dbraw/zinc/21/71/25/210217125.db2.gz DYOVWKKZSNFEEB-UHFFFAOYSA-N 0 0 385.452 3.805 50 30 GHEARN COc1cc2c(c(OC)c1)[C@H](c1ccc(OC)c(O)c1)C1=C(CCCC1=O)N2 ZINC000018200481 210216400 /nfs/dbraw/zinc/21/64/00/210216400.db2.gz OUJAZKNVTVLYDX-HXUWFJFHSA-N 0 0 381.428 3.983 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000016007378 210181851 /nfs/dbraw/zinc/18/18/51/210181851.db2.gz RLWFGRFNTJCAKV-YDZRNGNQSA-N 0 0 393.805 3.518 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1 ZINC000006820354 209693312 /nfs/dbraw/zinc/69/33/12/209693312.db2.gz OKSAQYKNQBJYKH-SUMWQHHRSA-N 0 0 383.394 3.978 50 30 GHEARN N#Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)cc1 ZINC000006161319 209635908 /nfs/dbraw/zinc/63/59/08/209635908.db2.gz MZHMFSDFCLCXOW-QFIPXVFZSA-N 0 0 396.450 3.914 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 ZINC000005144829 209573849 /nfs/dbraw/zinc/57/38/49/209573849.db2.gz DIVZEOBDWAPGSF-UHFFFAOYSA-N 0 0 391.518 3.519 50 30 GHEARN COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(N(C)C)cc2)cc1 ZINC000004909406 209542704 /nfs/dbraw/zinc/54/27/04/209542704.db2.gz TYYYDUMAIAMRJT-SCYAOSPGSA-N 0 0 396.516 3.615 50 30 GHEARN COc1ccc(OC)c(-c2csc(NC(=O)COc3ccccc3C#N)n2)c1 ZINC000003402376 209433033 /nfs/dbraw/zinc/43/30/33/209433033.db2.gz RIYLZENJVKUHFJ-UHFFFAOYSA-N 0 0 395.440 3.716 50 30 GHEARN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OC)c1O ZINC000003388158 209431213 /nfs/dbraw/zinc/43/12/13/209431213.db2.gz OWHQNZOITMGCTG-RQZCQDPDSA-N 0 0 396.424 3.518 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000002909390 209397256 /nfs/dbraw/zinc/39/72/56/209397256.db2.gz ZDTQFBIXGREMGW-AWEZNQCLSA-N 0 0 382.243 3.848 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 ZINC000002896522 209395872 /nfs/dbraw/zinc/39/58/72/209395872.db2.gz UOJPPSKUWZXYET-LJQANCHMSA-N 0 0 387.451 3.619 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000002775674 209384223 /nfs/dbraw/zinc/38/42/23/209384223.db2.gz GOGIAFWFHZQSDF-IBGZPJMESA-N 0 0 387.501 3.566 50 30 GHEARN COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCC#N ZINC000002772492 209383728 /nfs/dbraw/zinc/38/37/28/209383728.db2.gz UTQTYDVMJOYNJJ-UHFFFAOYSA-N 0 0 398.212 3.823 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1C(F)(F)F ZINC000002345422 209358469 /nfs/dbraw/zinc/35/84/69/209358469.db2.gz CJQUPRHTJFIGLB-AWEZNQCLSA-N 0 0 381.350 3.560 50 30 GHEARN CCCCCCCCCn1c2c(nc1N1CCCCCC1)n(C)c(=O)[nH]c2=O ZINC000002288897 209354598 /nfs/dbraw/zinc/35/45/98/209354598.db2.gz OIVKAWYENSMDFI-UHFFFAOYSA-N 0 0 389.544 3.554 50 30 GHEARN COc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1 ZINC000001401432 209326481 /nfs/dbraw/zinc/32/64/81/209326481.db2.gz HITBEPQTWWGIFI-UHFFFAOYSA-N 0 0 399.498 3.751 50 30 GHEARN O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000001508205 209331218 /nfs/dbraw/zinc/33/12/18/209331218.db2.gz WDROOORUMGYAJH-UFWORHAWSA-N 0 0 382.426 3.977 50 30 GHEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000847276 209271276 /nfs/dbraw/zinc/27/12/76/209271276.db2.gz YAHNWFREONALKD-LJQANCHMSA-N 0 0 385.460 3.568 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OCCCC)CC(=O)N2 ZINC000086057964 209234779 /nfs/dbraw/zinc/23/47/79/209234779.db2.gz JFIDOSKVQPNEDU-CQSZACIVSA-N 0 0 385.489 3.701 50 30 GHEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1 ZINC000005377553 209232416 /nfs/dbraw/zinc/23/24/16/209232416.db2.gz JGFPNJSYGPHTKC-JAIQZWGSSA-N 0 0 393.420 3.774 50 30 GHEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3cccc(C)c3)C3=C2C(=O)OC3)cc1 ZINC000035143144 209182328 /nfs/dbraw/zinc/18/23/28/209182328.db2.gz CTCQOFVGUZVNLK-IBGZPJMESA-N 0 0 375.424 3.891 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000001004064 209169788 /nfs/dbraw/zinc/16/97/88/209169788.db2.gz GILKOYGCUNXXMD-UHFFFAOYSA-N 0 0 387.530 3.858 50 30 GHEARN C=CCn1cnc2c(c3nc4ccccc4nc3n2Cc2ccc(F)cc2)c1=O ZINC000002276566 209169655 /nfs/dbraw/zinc/16/96/55/209169655.db2.gz VWVQHPVRQUAMJF-UHFFFAOYSA-N 0 0 385.402 3.668 50 30 GHEARN C=CCN(C(=O)c1ccco1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009112825 209162254 /nfs/dbraw/zinc/16/22/54/209162254.db2.gz YIWASEXHGRFUKR-UHFFFAOYSA-N 0 0 388.470 3.639 50 30 GHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OCCCC)cc1 ZINC000006767657 209141470 /nfs/dbraw/zinc/14/14/70/209141470.db2.gz ATIHJMWVPUTYLX-MRXNPFEDSA-N 0 0 399.516 3.711 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1cccc(Br)c1 ZINC000004802311 209140226 /nfs/dbraw/zinc/14/02/26/209140226.db2.gz ALNGYGNVWOCASF-SFQUDFHCSA-N 0 0 386.245 3.949 50 30 GHEARN C=CCN1C(=O)/C(=C2\c3ccccc3N(Cc3ccccc3)C2=O)SC1=S ZINC000002834959 211788797 /nfs/dbraw/zinc/78/87/97/211788797.db2.gz JNGONUILDYSEIG-ZCXUNETKSA-N 0 0 392.505 3.991 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2F)cc1 ZINC000004173421 211535873 /nfs/dbraw/zinc/53/58/73/211535873.db2.gz QYOCJCMKEMCWFL-UHFFFAOYSA-N 0 0 392.427 3.580 50 30 GHEARN O=C(/C=C/N1CCC[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1)C(F)(F)F ZINC000004119685 211531082 /nfs/dbraw/zinc/53/10/82/211531082.db2.gz HKFHDFKHCGJWTL-CRALRDPISA-N 0 0 380.288 3.753 50 30 GHEARN N#Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)c1 ZINC000098211372 211380235 /nfs/dbraw/zinc/38/02/35/211380235.db2.gz LMAQNMXCEJMRSS-UHFFFAOYSA-N 0 0 387.374 3.855 50 30 GHEARN CCCSc1ncc(-c2cc(-c3nc(N)sc3C)nc(N)c2C#N)cn1 ZINC000071774415 211062436 /nfs/dbraw/zinc/06/24/36/211062436.db2.gz OCKAWPCMTPVNEP-UHFFFAOYSA-N 0 0 383.506 3.509 50 30 GHEARN CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000034868084 210669789 /nfs/dbraw/zinc/66/97/89/210669789.db2.gz UNPBWKPDNCMBEJ-UHFFFAOYSA-N 0 0 399.516 3.707 50 30 GHEARN Cc1nc2c3ccccc3nc(SCCC(=O)Nc3ccc(C#N)cc3)n2n1 ZINC000032903473 210599396 /nfs/dbraw/zinc/59/93/96/210599396.db2.gz OAIAEMOLSGMJRJ-UHFFFAOYSA-N 0 0 388.456 3.579 50 30 GHEARN CCOC(=O)c1cc(C#N)c(SCCOc2cccc([N+](=O)[O-])c2)nc1C ZINC000040127527 210529917 /nfs/dbraw/zinc/52/99/17/210529917.db2.gz FOMLRUCDSDTMBO-UHFFFAOYSA-N 0 0 387.417 3.518 50 30 GHEARN COc1ccc(-c2nnc(Sc3ccc(C#N)cn3)n2C[C@@H]2CCCO2)cc1 ZINC000024992741 210474851 /nfs/dbraw/zinc/47/48/51/210474851.db2.gz IBNPNPLTLXMHHG-KRWDZBQOSA-N 0 0 393.472 3.551 50 30 GHEARN COc1ccc(-c2c3c(C)nn(-c4ccccc4)c3nc(N)c2C#N)cc1OC ZINC000020518838 210343940 /nfs/dbraw/zinc/34/39/40/210343940.db2.gz GANPRVIPMGOABO-UHFFFAOYSA-N 0 0 385.427 3.867 50 30 GHEARN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(C#Cc3ccccc3)cc2)c1 ZINC000012998823 533600783 /nfs/dbraw/zinc/60/07/83/533600783.db2.gz JBDZURHIGYQLER-UHFFFAOYSA-N 0 0 398.462 3.806 50 30 GHEARN Cc1cccc(N2CCN(CC(=O)Nc3cc(Cl)ccc3C#N)C[C@@H]2C)c1 ZINC000058162391 136154658 /nfs/dbraw/zinc/15/46/58/136154658.db2.gz FDSDKNKJJSTJMP-INIZCTEOSA-N 0 0 382.895 3.669 50 30 GHEARN N#Cc1cccc(N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)n1 ZINC000067689063 136164804 /nfs/dbraw/zinc/16/48/04/136164804.db2.gz RERVOSPGWCALJP-UHFFFAOYSA-N 0 0 375.394 3.794 50 30 GHEARN CCn1cc(CN2CCN(c3ccccc3-c3ccccc3)C(=O)C2)cc1C#N ZINC000082083500 136173262 /nfs/dbraw/zinc/17/32/62/136173262.db2.gz NVCJKAPPKVPECE-UHFFFAOYSA-N 0 0 384.483 3.895 50 30 GHEARN Cc1cccc(N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)n1 ZINC000100735953 136189380 /nfs/dbraw/zinc/18/93/80/136189380.db2.gz SHLSFXPCGYERKB-UHFFFAOYSA-N 0 0 382.471 3.698 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)Cn1c2ccccc2nc1SC(F)F ZINC000060185003 518263056 /nfs/dbraw/zinc/26/30/56/518263056.db2.gz YHYWCEAQGHDBHE-UHFFFAOYSA-N 0 0 375.400 3.606 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccccn3)c(=O)oc2c1C ZINC000006624203 518615989 /nfs/dbraw/zinc/61/59/89/518615989.db2.gz BCHQUHZELCNBAF-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 biogenic GHEARN CC(C)(C)CN(C[C@@H](O)c1ccccc1)C(=O)Cc1ccc(OCC#N)cc1 ZINC000095451261 518662140 /nfs/dbraw/zinc/66/21/40/518662140.db2.gz UEULTSGDMVKZLV-OAQYLSRUSA-N 0 0 380.488 3.740 50 30 GHEARN CC(C)(C)CN(C[C@H](O)c1ccccc1)C(=O)Cc1ccc(OCC#N)cc1 ZINC000095451260 518662835 /nfs/dbraw/zinc/66/28/35/518662835.db2.gz UEULTSGDMVKZLV-NRFANRHFSA-N 0 0 380.488 3.740 50 30 GHEARN C=CCCC(=O)NCc1nnc(SCc2ccncc2)n1Cc1ccccc1 ZINC000014997409 518696467 /nfs/dbraw/zinc/69/64/67/518696467.db2.gz PVAAXEXNBCWHAN-UHFFFAOYSA-N 0 0 393.516 3.596 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2ccc(C)c(C)c2)n1-c1ccccc1 ZINC000033025627 518897851 /nfs/dbraw/zinc/89/78/51/518897851.db2.gz JIAKVGVLMSPOTF-UHFFFAOYSA-N 0 0 378.501 3.945 50 30 GHEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035870590 518921150 /nfs/dbraw/zinc/92/11/50/518921150.db2.gz GMFGPKBYBXJKBL-TZIWHRDSSA-N 0 0 381.907 3.510 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000024926130 519010679 /nfs/dbraw/zinc/01/06/79/519010679.db2.gz JXXZXZNVHZMIJP-JLHYYAGUSA-N 0 0 390.483 3.686 50 30 GHEARN C=CCOc1ccc(/C=C2\SC(=O)N(CN3CCCCC3)C2=O)cc1OC ZINC000033348755 519014657 /nfs/dbraw/zinc/01/46/57/519014657.db2.gz HCJFZOYXIBIBSL-AQTBWJFISA-N 0 0 388.489 3.740 50 30 GHEARN C=CCc1cccc2cc(C(=O)Oc3ccc(C(C)=O)cc3OC)c(=O)oc21 ZINC000001069056 519143515 /nfs/dbraw/zinc/14/35/15/519143515.db2.gz BLFWEYWDLPSNTM-UHFFFAOYSA-N 0 0 378.380 3.952 50 30 biogenic GHEARN C=CCn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1 ZINC000003485613 519207718 /nfs/dbraw/zinc/20/77/18/519207718.db2.gz LBTXGLYYSXXYCD-UHFFFAOYSA-N 0 0 376.551 3.982 50 30 GHEARN C=CCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccc(OC)cc1 ZINC000004345963 519229559 /nfs/dbraw/zinc/22/95/59/519229559.db2.gz JNTSTTOWISYCDG-UHFFFAOYSA-N 0 0 395.484 3.975 50 30 GHEARN C=CCn1c(SCc2cccc(Br)c2)nnc1-c1cnccn1 ZINC000002380158 519241720 /nfs/dbraw/zinc/24/17/20/519241720.db2.gz MNZJUMSXANIFDZ-UHFFFAOYSA-N 0 0 388.294 3.976 50 30 GHEARN C=CCn1c(S[C@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(O)cc1 ZINC000020731315 519260245 /nfs/dbraw/zinc/26/02/45/519260245.db2.gz WPFZZIGUALRILC-SFHVURJKSA-N 0 0 392.484 3.882 50 30 GHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(Oc3cccc(F)c3)CC2)cc1 ZINC000244900299 519329227 /nfs/dbraw/zinc/32/92/27/519329227.db2.gz ZZQXYGCGFPKQBU-UHFFFAOYSA-N 0 0 381.447 3.632 50 30 GHEARN CC(C)N1/C(=C/C2=Cc3ccccc3OC2)C(=O)c2ccccc2S1(=O)=O ZINC000009531835 519665119 /nfs/dbraw/zinc/66/51/19/519665119.db2.gz XLOKPOKNQFZYPI-LDADJPATSA-N 0 0 381.453 3.642 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000019852390 520804879 /nfs/dbraw/zinc/80/48/79/520804879.db2.gz WAMOEQDUWKBPRG-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(O)c2)cc1CN1CCOCC1 ZINC000012767502 520872611 /nfs/dbraw/zinc/87/26/11/520872611.db2.gz LYNAEGQJSAVXHS-QPJJXVBHSA-N 0 0 397.471 3.528 50 30 GHEARN CCOc1ccccc1/C=C\C(=O)c1cc(Br)ccc(=O)c1O ZINC000097474829 521447865 /nfs/dbraw/zinc/44/78/65/521447865.db2.gz ZASHVNBBZIKTAZ-CLFYSBASSA-N 0 0 375.218 3.810 50 30 GHEARN COc1cc(C=Nn2cn[nH]c2=S)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000005483359 522002568 /nfs/dbraw/zinc/00/25/68/522002568.db2.gz QGTQTLSJGLQIBE-AWQFTUOYSA-N 0 0 388.836 3.704 50 30 GHEARN COC(=O)c1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000019772538 522163726 /nfs/dbraw/zinc/16/37/26/522163726.db2.gz JZRPPMITYVXJFA-HXUWFJFHSA-N 0 0 397.471 3.640 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1 ZINC000017138064 523280862 /nfs/dbraw/zinc/28/08/62/523280862.db2.gz NVKACLISHJFLBN-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1 ZINC000004312039 523284860 /nfs/dbraw/zinc/28/48/60/523284860.db2.gz JRXGVUXHYJFGDC-INIZCTEOSA-N 0 0 375.421 3.502 50 30 GHEARN CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1C=NNc1ccccc1 ZINC000005509928 523354788 /nfs/dbraw/zinc/35/47/88/523354788.db2.gz IBTSAAGXQFVYSU-LFVJCYFKSA-N 0 0 383.455 3.777 50 30 GHEARN COc1ccc(/C=N/OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC ZINC000002941499 523452198 /nfs/dbraw/zinc/45/21/98/523452198.db2.gz GDPAQAUFYSQRRB-LSHDLFTRSA-N 0 0 382.338 3.712 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102519912 523788887 /nfs/dbraw/zinc/78/88/87/523788887.db2.gz HTLJRGGULVRFKO-WOOAAIBNSA-N 0 0 397.471 3.954 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000018183233 524033768 /nfs/dbraw/zinc/03/37/68/524033768.db2.gz YHTSSUFCMLSVTM-KQWNVCNZSA-N 0 0 393.506 3.828 50 30 GHEARN C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C1 ZINC000004812596 524249099 /nfs/dbraw/zinc/24/90/99/524249099.db2.gz QNNXJGVOSXPZJY-SJLPKXTDSA-N 0 0 391.519 3.922 50 30 GHEARN Cc1cccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C3CC3)s2)c1C ZINC000003339520 524699735 /nfs/dbraw/zinc/69/97/35/524699735.db2.gz ZUEWIUDJJWRCFY-GOSISDBHSA-N 0 0 387.534 3.799 50 30 GHEARN Cc1cc(NC(=O)CON=C(N)c2ccc(Cl)cc2)ccc1Br ZINC000015572821 525149442 /nfs/dbraw/zinc/14/94/42/525149442.db2.gz GNRVSDXKHAPCLI-UHFFFAOYSA-N 0 0 396.672 3.687 50 30 GHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2c3ccccc3C[C@H]2C)c1C#N ZINC000252444285 525682599 /nfs/dbraw/zinc/68/25/99/525682599.db2.gz PVUSWTYKDNABPX-DNVCBOLYSA-N 0 0 392.503 3.545 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)c1 ZINC000017056635 525784995 /nfs/dbraw/zinc/78/49/95/525784995.db2.gz PIOQRZWBVIACIV-FQEVSTJZSA-N 0 0 386.407 3.873 50 30 GHEARN C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)N(CCC#N)c1ccccc1 ZINC000036802164 525894898 /nfs/dbraw/zinc/89/48/98/525894898.db2.gz JTMFZBDKWYPDDF-CQSZACIVSA-N 0 0 379.441 3.788 50 30 GHEARN C[C@@]12OC(=N)[C@@](C#N)([C@H]1c1ccccc1)C(C#N)(C#N)[C@H](c1cccc(F)c1)O2 ZINC000239309942 525915758 /nfs/dbraw/zinc/91/57/58/525915758.db2.gz HYQYXMBFHQUQBX-GWOFKNCZSA-N 0 0 386.386 3.948 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1 ZINC000013123422 526023676 /nfs/dbraw/zinc/02/36/76/526023676.db2.gz CEDKCTCJDIRMEK-HXUWFJFHSA-N 0 0 385.423 3.564 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1 ZINC000013123423 526024718 /nfs/dbraw/zinc/02/47/18/526024718.db2.gz CEDKCTCJDIRMEK-FQEVSTJZSA-N 0 0 385.423 3.564 50 30 GHEARN N#Cc1nc(=O)n(-c2ccccc2)c(N)c1N=Cc1ccc(Cl)cc1Cl ZINC000100393523 526516291 /nfs/dbraw/zinc/51/62/91/526516291.db2.gz ANMXEFOUEGTNPV-NXGGXGCESA-N 0 0 384.226 3.574 50 30 GHEARN C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)nc1C ZINC000011916024 526684597 /nfs/dbraw/zinc/68/45/97/526684597.db2.gz GCBZHGPIWIBIHV-UHFFFAOYSA-N 0 0 399.428 3.710 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000102864602 526955682 /nfs/dbraw/zinc/95/56/82/526955682.db2.gz GWVGACKLZAIHMK-NHFXJNLRSA-N 0 0 388.398 3.843 50 30 GHEARN Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)Nc1ccc(OCC#N)cc1 ZINC000040130670 527531484 /nfs/dbraw/zinc/53/14/84/527531484.db2.gz CYEQMQUPFCPKJL-UHFFFAOYSA-N 0 0 396.397 3.851 50 30 GHEARN O=C(C=CC=Cc1ccccc1)C[C@@]1(O)C(=O)Nc2ccc(Br)cc21 ZINC000004029593 527597382 /nfs/dbraw/zinc/59/73/82/527597382.db2.gz CQIGURIVHUVBSH-OVYLXHAYSA-N 0 0 398.256 3.818 50 30 biogenic GHEARN O=C(C=Cc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000021029860 527633939 /nfs/dbraw/zinc/63/39/39/527633939.db2.gz NOXPLEKOKRIZAW-BUHFOSPRSA-N 0 0 397.500 3.589 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000095547886 527672510 /nfs/dbraw/zinc/67/25/10/527672510.db2.gz KQCPTYXNVCECFN-HXUWFJFHSA-N 0 0 387.439 3.552 50 30 GHEARN Cc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCO3)cc1 ZINC000046128595 570210792 /nfs/dbraw/zinc/21/07/92/570210792.db2.gz QZULSRLMIREOKM-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)c1nnc(C)o1 ZINC000048187149 570220626 /nfs/dbraw/zinc/22/06/26/570220626.db2.gz LDMIJNIRILLUHS-LLVKDONJSA-N 0 0 375.429 3.727 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nc2sc(C)cc2c1=O ZINC000000784840 570250527 /nfs/dbraw/zinc/25/05/27/570250527.db2.gz JIYXQTMXSZONRS-UHFFFAOYSA-N 0 0 389.477 3.822 50 30 GHEARN CCCC(=O)O/N=c1\oc2ccccc2cc1C(=O)Nc1cccc(OC)c1 ZINC000020849358 570282083 /nfs/dbraw/zinc/28/20/83/570282083.db2.gz PKDPOKYTYGXNIN-LNVKXUELSA-N 0 0 380.400 3.853 50 30 GHEARN CCCCn1c2ccc(S(=O)(=O)N(CC)CC)cc2nc1SCCC#N ZINC000021087434 570288055 /nfs/dbraw/zinc/28/80/55/570288055.db2.gz APBCPGLGDXGYEE-UHFFFAOYSA-N 0 0 394.566 3.873 50 30 GHEARN N#CCc1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 ZINC000022020531 570302234 /nfs/dbraw/zinc/30/22/34/570302234.db2.gz HFYXXDANGDASOQ-UHFFFAOYSA-N 0 0 380.425 3.572 50 30 GHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc3c(c2)CCC3)nc1C ZINC000024969967 570304136 /nfs/dbraw/zinc/30/41/36/570304136.db2.gz WPHYXIXCTBZLQJ-UHFFFAOYSA-N 0 0 397.529 3.926 50 30 GHEARN COc1ccc(CCNc2oc(COc3ccccc3)nc2C#N)cc1OC ZINC000000730248 570308751 /nfs/dbraw/zinc/30/87/51/570308751.db2.gz RHTAYDFMZFWMOJ-UHFFFAOYSA-N 0 0 379.416 3.797 50 30 GHEARN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003274044 570335180 /nfs/dbraw/zinc/33/51/80/570335180.db2.gz WWZQMNFSEMNSQU-AWEZNQCLSA-N 0 0 378.240 3.975 50 30 GHEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)COc3ccc4ccccc4c3)C2)c1 ZINC000575614301 570340295 /nfs/dbraw/zinc/34/02/95/570340295.db2.gz YQPIKXDHMDRQPK-NRFANRHFSA-N 0 0 387.439 3.555 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F ZINC000004865243 570351298 /nfs/dbraw/zinc/35/12/98/570351298.db2.gz VNCJUQVTYRJBIQ-GOSISDBHSA-N 0 0 387.382 3.580 50 30 GHEARN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccccc3)n2)cc1 ZINC000004898865 570358770 /nfs/dbraw/zinc/35/87/70/570358770.db2.gz BDTLFYULQLUNDU-XDHOZWIPSA-N 0 0 386.502 3.506 50 30 GHEARN NC(=S)N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000004229628 570363420 /nfs/dbraw/zinc/36/34/20/570363420.db2.gz XERRSYRQVUUVHQ-AWQFTUOYSA-N 0 0 389.889 3.941 50 30 GHEARN CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000004940441 570376684 /nfs/dbraw/zinc/37/66/84/570376684.db2.gz FFNJZZGPBUHMTG-AVBHYHMMSA-N 0 0 382.445 3.839 50 30 GHEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cccs2)o1 ZINC000004961295 570382631 /nfs/dbraw/zinc/38/26/31/570382631.db2.gz GOCOVMQHMUYFCO-UHFFFAOYSA-N 0 0 392.487 3.782 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004906678 570416720 /nfs/dbraw/zinc/41/67/20/570416720.db2.gz NZRPOKBPRTWDSW-AVRDEDQJSA-N 0 0 395.499 3.939 50 30 biogenic GHEARN COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1OC ZINC000005149882 570428225 /nfs/dbraw/zinc/42/82/25/570428225.db2.gz YLDDFDVWKVWWAF-UHFFFAOYSA-N 0 0 390.443 3.557 50 30 GHEARN N=C(NOC(=O)c1cccc(Br)c1)c1ccc(Br)cc1 ZINC000005112210 570429838 /nfs/dbraw/zinc/42/98/38/570429838.db2.gz NPDUQDGSIXFSEF-UHFFFAOYSA-N 0 0 398.054 3.689 50 30 aggregator GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1OC)C1=C(CCCC1=O)N2 ZINC000006459062 570480653 /nfs/dbraw/zinc/48/06/53/570480653.db2.gz ZESAMVXMAOGXJD-MRXNPFEDSA-N 0 0 395.484 3.621 50 30 GHEARN CO/N=C/[C@@H](c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1 ZINC000005209475 570506880 /nfs/dbraw/zinc/50/68/80/570506880.db2.gz JINIHYZPNZXVIJ-UWPAOYMWSA-N 0 0 392.786 3.901 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000003018624 570528278 /nfs/dbraw/zinc/52/82/78/570528278.db2.gz SIDAFMLQSJERCM-GOSISDBHSA-N 0 0 384.432 3.762 50 30 GHEARN COc1cccc(-c2noc([C@H]3CCCN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000064747525 570532387 /nfs/dbraw/zinc/53/23/87/570532387.db2.gz PVKUJAVGSPALMM-GOSISDBHSA-N 0 0 389.415 3.986 50 30 GHEARN COc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC ZINC000008993559 570545350 /nfs/dbraw/zinc/54/53/50/570545350.db2.gz WFLYILUXNWSUHM-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)c1cc(Cl)nc(Cl)c1)NCC2 ZINC000005322997 570559070 /nfs/dbraw/zinc/55/90/70/570559070.db2.gz SALUPVYKQVEAGQ-LCYFTJDESA-N 0 0 379.243 3.775 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4ccncc4)nc3c2[C@H]1c1ccccc1 ZINC000005346786 570561423 /nfs/dbraw/zinc/56/14/23/570561423.db2.gz OIFWWQFDFRCZCL-SFHVURJKSA-N 0 0 383.411 3.574 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(Cc4ccccc4)nc3c2[C@H]1c1ccco1 ZINC000005349125 570562960 /nfs/dbraw/zinc/56/29/60/570562960.db2.gz ZCBRYRARSRDUFN-IBGZPJMESA-N 0 0 386.411 3.695 50 30 GHEARN CC1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000004328609 570572973 /nfs/dbraw/zinc/57/29/73/570572973.db2.gz SMCSWMQYXDMEQN-SFHVURJKSA-N 0 0 391.519 3.922 50 30 GHEARN N#Cc1ccccc1CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O ZINC000003373007 570604798 /nfs/dbraw/zinc/60/47/98/570604798.db2.gz DAIMDHCNPTZYAB-UHFFFAOYSA-N 0 0 395.462 3.834 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N(C(C)C)C(C)C ZINC000005476051 570607371 /nfs/dbraw/zinc/60/73/71/570607371.db2.gz UCJJKVMFEACJCN-UHFFFAOYSA-N 0 0 383.286 3.744 50 30 GHEARN N#CCCn1cc(C(=O)Cn2nnc(-c3cccc(Cl)c3)n2)c2ccccc21 ZINC000006820857 570622852 /nfs/dbraw/zinc/62/28/52/570622852.db2.gz IRDZHOZMZKMZCV-UHFFFAOYSA-N 0 0 390.834 3.745 50 30 GHEARN Cc1nc(SCC(=O)NCCc2c[nH]c3ccccc23)c(C#N)c(C)c1C ZINC000006822318 570622856 /nfs/dbraw/zinc/62/28/56/570622856.db2.gz ZGSNOSIPSKMJKJ-UHFFFAOYSA-N 0 0 378.501 3.811 50 30 GHEARN Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCN(C)CC4)o3)o2)c1 ZINC000033027214 570663771 /nfs/dbraw/zinc/66/37/71/570663771.db2.gz ROESCNSLTMBLDR-UHFFFAOYSA-N 0 0 392.459 3.754 50 30 GHEARN COc1cc([C@H]2c3c(C)noc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000013691446 570669036 /nfs/dbraw/zinc/66/90/36/570669036.db2.gz DVYANDBOKXKRFC-KRWDZBQOSA-N 0 0 384.432 3.906 50 30 GHEARN Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000006915714 570702736 /nfs/dbraw/zinc/70/27/36/570702736.db2.gz LITOSPHUKRPHAN-UHFFFAOYSA-N 0 0 398.418 3.893 50 30 GHEARN N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)nc1 ZINC000025281864 570745573 /nfs/dbraw/zinc/74/55/73/570745573.db2.gz VSBZCOZUTSLLLE-UHFFFAOYSA-N 0 0 389.484 3.932 50 30 GHEARN N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCC2 ZINC000001093012 570752254 /nfs/dbraw/zinc/75/22/54/570752254.db2.gz AJGADBUCIGQWNV-UHFFFAOYSA-N 0 0 394.237 3.965 50 30 GHEARN CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100895785 570779543 /nfs/dbraw/zinc/77/95/43/570779543.db2.gz LFYCOCXDMCLGLI-CBFHDUEPSA-N 0 0 396.877 3.614 50 30 GHEARN C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000100975553 570784411 /nfs/dbraw/zinc/78/44/11/570784411.db2.gz ISDOPGIWFLNRHI-UYSITSMJSA-N 0 0 386.907 3.615 50 30 GHEARN CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4C#N)CC3)c2c1 ZINC000033088024 570807233 /nfs/dbraw/zinc/80/72/33/570807233.db2.gz QHGRMMYAPMJFBC-UHFFFAOYSA-N 0 0 387.483 3.545 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000004498923 570814044 /nfs/dbraw/zinc/81/40/44/570814044.db2.gz QJEKCEUAEOEEHA-LICLKQGHSA-N 0 0 387.686 3.805 50 30 GHEARN CC1=CC=CC2=N/C(=N\S(=O)(=O)c3ccc(F)cc3F)c3ccccc3CN12 ZINC000101641292 570827769 /nfs/dbraw/zinc/82/77/69/570827769.db2.gz LEWKKJWVCPZUDC-GFMRDNFCSA-N 0 0 399.422 3.788 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)N=C1SCCC(=O)N1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000003206289 570837073 /nfs/dbraw/zinc/83/70/73/570837073.db2.gz JFLJJMAMOJTNFX-KRWDZBQOSA-N 0 0 385.445 3.614 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1 ZINC000019137675 570852234 /nfs/dbraw/zinc/85/22/34/570852234.db2.gz GJWZWHFDESTEAL-OAQYLSRUSA-N 0 0 399.450 3.872 50 30 GHEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cccs2)C1=O ZINC000004576173 570904794 /nfs/dbraw/zinc/90/47/94/570904794.db2.gz FTOLKLGEIQTTBQ-PTNGSMBKSA-N 0 0 399.493 3.918 50 30 GHEARN CCOc1ccc(S(=O)(=O)N=C(Nc2ccccn2)c2ccccc2)cc1 ZINC000016319345 570922374 /nfs/dbraw/zinc/92/23/74/570922374.db2.gz OXWXTKDHHTXCBP-UHFFFAOYSA-N 0 0 381.457 3.728 50 30 GHEARN COc1cc(OC[C@@H]2CO2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2 ZINC000004040111 570924605 /nfs/dbraw/zinc/92/46/05/570924605.db2.gz JDBIQBWDWQLNIH-PBHVKWCUSA-N 0 0 388.460 3.955 50 30 GHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccccc2F)C(=S)SC1(C)C ZINC000004795076 570994038 /nfs/dbraw/zinc/99/40/38/570994038.db2.gz LPUCBTOGWHABAG-HXJASHHUSA-N 0 0 398.529 3.799 50 30 GHEARN C=CCN1C[C@@H](c2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)CC1=O ZINC000065395655 571000182 /nfs/dbraw/zinc/00/01/82/571000182.db2.gz URUCUWDTAPUPSR-SFHVURJKSA-N 0 0 390.462 3.694 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)O[C@@H](C)C(=O)Nc2cccc(OC)c2)cc1 ZINC000097655128 835532944 /nfs/dbraw/zinc/53/29/44/835532944.db2.gz KHSJYOVNGYULBC-DDKJEQMHSA-N 0 0 381.428 3.844 50 30 GHEARN CC(=O)N[C@@H]1CC[C@H](C(F)(F)F)N(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C1 ZINC000328591144 839690069 /nfs/dbraw/zinc/69/00/69/839690069.db2.gz YZTCAPCHHMTNPD-IEOKHJKGSA-N 0 0 385.342 3.506 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)c1cc([C@@H](C)Cc2ccc3c(c2)OCO3)no1 ZINC000299780725 840775794 /nfs/dbraw/zinc/77/57/94/840775794.db2.gz CKNVATDGAYHYSX-HNNXBMFYSA-N 0 0 392.411 3.618 50 30 GHEARN C=CCOc1ccc(CN(C)C(=O)/C=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000096879088 841839086 /nfs/dbraw/zinc/83/90/86/841839086.db2.gz IWHSUNXKVXGISP-TWGQIWQCSA-N 0 0 396.399 3.560 50 30 GHEARN CCN(CC)/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 ZINC000102965738 842898349 /nfs/dbraw/zinc/89/83/49/842898349.db2.gz ZWBKYURZCFEEBE-ZPHPHTNESA-N 0 0 395.322 3.926 50 30 GHEARN Cc1c(C#N)c(NC(=O)[C@@H](C)n2ncc(Cl)c2C)sc1C(=O)OC(C)C ZINC000002782560 846236726 /nfs/dbraw/zinc/23/67/26/846236726.db2.gz XMIZBDPOPCRMBK-LLVKDONJSA-N 0 0 394.884 3.851 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1OC(F)(F)F)CC(=O)N2 ZINC000820497016 862010449 /nfs/dbraw/zinc/01/04/49/862010449.db2.gz AFJOCFMWBAUPOK-SNVBAGLBSA-N 0 0 397.378 3.833 50 30 GHEARN O=C1C(=NNC(=S)Nc2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000254385357 851814792 /nfs/dbraw/zinc/81/47/92/851814792.db2.gz WVWFPYXZEUKJLZ-UHFFFAOYSA-N 0 0 386.480 3.924 50 30 GHEARN CCOc1ccc(CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)cc1OC ZINC000003584206 862504438 /nfs/dbraw/zinc/50/44/38/862504438.db2.gz SATGBYAONKABGX-UHFFFAOYSA-N 0 0 387.867 3.689 50 30 GHEARN C=CCN(C(=O)c1nn(CC)c(=O)c2ccccc21)c1nc2c(s1)CCCC2 ZINC000008267864 856090227 /nfs/dbraw/zinc/09/02/27/856090227.db2.gz KMBAZSUJRZIMHL-UHFFFAOYSA-N 0 0 394.500 3.585 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)N(C)Cc1ccc2cc(OC)ccc2c1 ZINC000008472713 856230572 /nfs/dbraw/zinc/23/05/72/856230572.db2.gz CMILMPVHRAVEMI-UHFFFAOYSA-N 0 0 396.516 3.685 50 30 GHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)COc2ccccc2Cl)c1C#N ZINC000008527799 856248801 /nfs/dbraw/zinc/24/88/01/856248801.db2.gz BNQGGOQFSUROJR-OAHLLOKOSA-N 0 0 387.867 3.827 50 30 GHEARN C=CCSc1nnc(NC(=O)[C@@H](C)Sc2ccc([N+](=O)[O-])cc2)s1 ZINC000008881707 856635203 /nfs/dbraw/zinc/63/52/03/856635203.db2.gz OOXXCRNFHIXWCM-SECBINFHSA-N 0 0 382.492 3.844 50 30 GHEARN N#CCSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000009946404 857380666 /nfs/dbraw/zinc/38/06/66/857380666.db2.gz SABXEJNONFZPGQ-UHFFFAOYSA-N 0 0 381.427 3.888 50 30 GHEARN Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)cc1 ZINC000114888026 858275026 /nfs/dbraw/zinc/27/50/26/858275026.db2.gz QKORMZDTAQDQQF-IYBDPMFKSA-N 0 0 383.510 3.784 50 30 GHEARN COc1ccc(Cl)cc1NCCC(=O)N[C@H](C#N)c1ccc(F)cc1F ZINC000078456023 859515393 /nfs/dbraw/zinc/51/53/93/859515393.db2.gz GOIGLBDMVGLOIM-MRXNPFEDSA-N 0 0 379.794 3.810 50 30 GHEARN COC(=O)c1sc2ncc(C=CC(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2c1C ZINC000606442454 859836613 /nfs/dbraw/zinc/83/66/13/859836613.db2.gz TXSQZJQVPHMXID-UTCJRWHESA-N 0 0 393.424 3.869 50 30 GHEARN C=CCn1cc(Br)c(NS(=O)(=O)c2ccc3c(c2)CCCC3)n1 ZINC000095995719 860738828 /nfs/dbraw/zinc/73/88/28/860738828.db2.gz DURBELOHDFWVQU-UHFFFAOYSA-N 0 0 396.310 3.511 50 30 GHEARN CCc1cc(C#N)c(NC(=O)c2ccc(=O)n(-c3cc(C)ccc3OC)c2)s1 ZINC000156483356 860798642 /nfs/dbraw/zinc/79/86/42/860798642.db2.gz CGISIXXZPSETNE-UHFFFAOYSA-N 0 0 393.468 3.902 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(C)cc1 ZINC000096580914 860991210 /nfs/dbraw/zinc/99/12/10/860991210.db2.gz JKZHBMIRCOWQNV-FQEVSTJZSA-N 0 0 393.439 3.777 50 30 GHEARN N#Cc1cc2c(N)c(C(=O)Nc3ccccc3C(F)(F)F)sc2nc1N ZINC000022000436 861012828 /nfs/dbraw/zinc/01/28/28/861012828.db2.gz VLYPAMOTVLGSSX-UHFFFAOYSA-N 0 0 377.351 3.603 50 30 GHEARN C=CCOc1c(Br)c(Br)c(C=NO)cc1OCC ZINC000252636887 871281056 /nfs/dbraw/zinc/28/10/56/871281056.db2.gz XMWWPEBFWRXZDV-UHFFFAOYSA-N 0 0 379.048 3.983 50 30 GHEARN N#Cc1cc(C(=O)N2C[C@H](O)C[C@@H]2c2ccccc2C(F)(F)F)ccc1F ZINC000286143816 882759066 /nfs/dbraw/zinc/75/90/66/882759066.db2.gz ZBINFIMDOWOJRE-CXAGYDPISA-N 0 0 378.325 3.664 50 30 GHEARN Cc1cc(C)n2nc(CCCNC(=O)Nc3cnc4ccccc4c3)c(C#N)c2n1 ZINC000058131219 900904526 /nfs/dbraw/zinc/90/45/26/900904526.db2.gz NQHOYTVJJUUPFA-UHFFFAOYSA-N 0 0 399.458 3.520 50 30 GHEARN COc1cc(C#N)ccc1OCc1csc(CC(=O)Nc2ccccc2)n1 ZINC000058177856 900908021 /nfs/dbraw/zinc/90/80/21/900908021.db2.gz LBUVETAYLFSWEG-UHFFFAOYSA-N 0 0 379.441 3.784 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@@H](c2cccc(I)c2)C1(C#N)C#N ZINC000096580150 914796872 /nfs/dbraw/zinc/79/68/72/914796872.db2.gz RSKQSIRTNVSBNJ-OLZOCXBDSA-N 0 0 378.213 3.653 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@@H](c3ccccc3C(F)(F)F)C2)N=N1 ZINC000952880251 904637618 /nfs/dbraw/zinc/63/76/18/904637618.db2.gz JNMKYTALQKMGPY-MRXNPFEDSA-N 0 0 379.382 3.961 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)c1C ZINC000008078817 921167023 /nfs/dbraw/zinc/16/70/23/921167023.db2.gz NXOROGNAQPIECK-JXMROGBWSA-N 0 0 382.460 3.541 50 30 GHEARN CC(=NOCC(=O)N[C@H]1CCCC[C@H]1C)c1nc2ccccc2n1C(F)F ZINC000254347632 916541500 /nfs/dbraw/zinc/54/15/00/916541500.db2.gz JLPYTQIWROQDPN-OCCSQVGLSA-N 0 0 378.423 3.867 50 30 GHEARN Cc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(F)F)cc1OC(F)F ZINC000254405895 916668593 /nfs/dbraw/zinc/66/85/93/916668593.db2.gz YWOSMZWFHGLJTC-UHFFFAOYSA-N 0 0 395.312 3.790 50 30 GHEARN CN=c1scc(-c2cc(F)ccc2OC)n1N=Cc1ccc(NC(C)=O)cc1 ZINC000254565685 916822057 /nfs/dbraw/zinc/82/20/57/916822057.db2.gz DGHJPYCQNFTJDG-UHFFFAOYSA-N 0 0 398.463 3.735 50 30 GHEARN O=C1c2ccccc2C(=O)N1N=Cc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000254753161 916976168 /nfs/dbraw/zinc/97/61/68/916976168.db2.gz UFIRJNUIGCQXEY-UHFFFAOYSA-N 0 0 393.406 3.564 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccccc2C)cc1OC ZINC000004899262 230838010 /nfs/dbraw/zinc/83/80/10/230838010.db2.gz FZBHXGQEAHVSNE-VTEPWDQTSA-N 0 0 397.500 3.866 50 30 GHEARN N#C[C@@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CCCCC1 ZINC000170652115 231028598 /nfs/dbraw/zinc/02/85/98/231028598.db2.gz BHYYWJVTKATTJX-CQSZACIVSA-N 0 0 378.354 3.958 50 30 GHEARN CCc1ccc(CN2CCc3c(C(=O)N4CCC(C#N)CC4)csc3C2)nc1 ZINC000426381840 529643238 /nfs/dbraw/zinc/64/32/38/529643238.db2.gz YQNUEKMQDMVACG-UHFFFAOYSA-N 0 0 394.544 3.640 50 30 GHEARN Cc1cc(C(F)(F)F)nc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)c1C#N ZINC000018197718 210215840 /nfs/dbraw/zinc/21/58/40/210215840.db2.gz IYKBVPHLMADLLV-ZDUSSCGKSA-N 0 0 391.374 3.705 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000018164159 210214759 /nfs/dbraw/zinc/21/47/59/210214759.db2.gz JPTOJUQUOPDZRR-IEBWSBKVSA-N 0 0 381.403 3.583 50 30 GHEARN CCOC(=O)c1cccc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)c1 ZINC000015834457 210173581 /nfs/dbraw/zinc/17/35/81/210173581.db2.gz JEKSHBFJDHIPNA-UHFFFAOYSA-N 0 0 395.484 3.740 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 ZINC000013004418 210046478 /nfs/dbraw/zinc/04/64/78/210046478.db2.gz TYNFSTPUGGNROD-MRXNPFEDSA-N 0 0 377.444 3.590 50 30 GHEARN CNC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3C#N)cc2)c2ccccc2O1 ZINC000012548935 209972601 /nfs/dbraw/zinc/97/26/01/209972601.db2.gz WYNOWMZLNVIYLH-HSZRJFAPSA-N 0 0 383.451 3.739 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000012418530 209952722 /nfs/dbraw/zinc/95/27/22/209952722.db2.gz OWQVZUUHCOWPDO-UHFFFAOYSA-N 0 0 398.875 3.891 50 30 GHEARN COc1ccc(CCC2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000010672004 209865590 /nfs/dbraw/zinc/86/55/90/209865590.db2.gz OIUISPRLDILKHX-UHFFFAOYSA-N 0 0 384.501 3.600 50 30 GHEARN Cc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(F)cc2)CS3)cc1 ZINC000009420319 209827495 /nfs/dbraw/zinc/82/74/95/209827495.db2.gz XRWZLVFCFZKLAE-UHFFFAOYSA-N 0 0 378.432 3.757 50 30 GHEARN O=[N+]([O-])c1ccccc1C(=NS(=O)(=O)c1ccccc1)Nc1ccccc1 ZINC000006190274 209636496 /nfs/dbraw/zinc/63/64/96/209636496.db2.gz JTCKXMMADYTMNB-UHFFFAOYSA-N 0 0 381.413 3.842 50 30 GHEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987447 209554123 /nfs/dbraw/zinc/55/41/23/209554123.db2.gz CUKBETUWDQDPJQ-IAGOWNOFSA-N 0 0 375.424 3.728 50 30 GHEARN CC(=O)N(c1cccc(F)c1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000004819463 209529943 /nfs/dbraw/zinc/52/99/43/209529943.db2.gz LQLYHINYNQMCGW-UHFFFAOYSA-N 0 0 392.430 3.955 50 30 GHEARN CC(=O)C(=CN=S(C)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004697034 209513104 /nfs/dbraw/zinc/51/31/04/209513104.db2.gz JMBUBTKFENYUNO-SKELBMGJSA-N 0 0 397.905 3.701 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(F)c2)N(Cc2ccccc2)C1=O ZINC000004680898 209510071 /nfs/dbraw/zinc/51/00/71/209510071.db2.gz FEHNCUYLJUEUKI-HDKKRFQTSA-N 0 0 388.395 3.785 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000004371665 209483838 /nfs/dbraw/zinc/48/38/38/209483838.db2.gz WRDWBLKKXORXOX-AYERNOBWSA-N 0 0 393.553 3.725 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(F)c1 ZINC000004472954 209487606 /nfs/dbraw/zinc/48/76/06/209487606.db2.gz RFWSWBZJKUEAMF-VGLIXDPASA-N 0 0 375.400 3.555 50 30 GHEARN Cc1ccc(S(=O)(=O)/N=C(\N=C2\C=CC(=O)C=C2C)c2ccccc2)cc1 ZINC000004269744 209475000 /nfs/dbraw/zinc/47/50/00/209475000.db2.gz PQKZRZKRPDOEPZ-YEUCEMRASA-N 0 0 378.453 3.657 50 30 GHEARN CCCCOc1ccc([C@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1 ZINC000002494982 209367718 /nfs/dbraw/zinc/36/77/18/209367718.db2.gz VOQKLSKLROYHIL-GOSISDBHSA-N 0 0 385.460 3.720 50 30 GHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc21 ZINC000002445571 209363383 /nfs/dbraw/zinc/36/33/83/209363383.db2.gz XRGDNALVSFCCLB-KIQCMGJBSA-N 0 0 386.459 3.577 50 30 GHEARN O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccccc1F ZINC000002270185 209353921 /nfs/dbraw/zinc/35/39/21/209353921.db2.gz HFQMMDSQZQGORF-ODCIPOBUSA-N 0 0 385.196 3.662 50 30 GHEARN COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OC ZINC000002249244 209352601 /nfs/dbraw/zinc/35/26/01/209352601.db2.gz PMTFBQGXUCBLME-MHWRWJLKSA-N 0 0 388.420 3.743 50 30 GHEARN COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000001432867 209328361 /nfs/dbraw/zinc/32/83/61/209328361.db2.gz BBDCZIKQLJPARJ-AZUAARDMSA-N 0 0 390.483 3.889 50 30 GHEARN COc1ccccc1N1CCN(/N=C/c2ccc(Br)s2)CC1 ZINC000001215249 209315348 /nfs/dbraw/zinc/31/53/48/209315348.db2.gz UJVKQXVGQHDQSY-LDADJPATSA-N 0 0 380.311 3.675 50 30 GHEARN O=C(ON1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21)c1ccccc1 ZINC000000799130 209266871 /nfs/dbraw/zinc/26/68/71/209266871.db2.gz CWUJZPKTZMBEEW-UJKMTWAASA-N 0 0 395.414 3.651 50 30 GHEARN N#Cc1nnc2ccccc2c1N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1 ZINC000095993068 209240625 /nfs/dbraw/zinc/24/06/25/209240625.db2.gz KVKYNEUFCVMKPI-INIZCTEOSA-N 0 0 381.443 3.671 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccncc1)N(C(C)=O)c1ccccc1-2 ZINC000002470449 209170595 /nfs/dbraw/zinc/17/05/95/209170595.db2.gz DDEORRWHYLYBGF-IBGZPJMESA-N 0 0 391.456 3.656 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(O)c(OCC)c1 ZINC000012062924 209162507 /nfs/dbraw/zinc/16/25/07/209162507.db2.gz UAHMOSKGSNHGSF-HXUWFJFHSA-N 0 0 391.423 3.937 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O ZINC000000667741 209166717 /nfs/dbraw/zinc/16/67/17/209166717.db2.gz BRXIQPZDATWWJR-UHFFFAOYSA-N 0 0 398.406 3.910 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(F)cc3)n2)n[nH]c1=S ZINC000012823856 209164926 /nfs/dbraw/zinc/16/49/26/209164926.db2.gz SLSJKMHWMUPMMQ-UHFFFAOYSA-N 0 0 375.454 3.565 50 30 GHEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(OC)cc2)CC1=O ZINC000004910261 209140406 /nfs/dbraw/zinc/14/04/06/209140406.db2.gz YQDJIASKNIIBGC-QGZVFWFLSA-N 0 0 391.471 3.626 50 30 GHEARN N#Cc1ccccc1-c1ccc(COC(=O)CNC(=O)Cc2ccccc2)cc1 ZINC000023452542 211791664 /nfs/dbraw/zinc/79/16/64/211791664.db2.gz JMRQKLSYUFQVBP-UHFFFAOYSA-N 0 0 384.435 3.627 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974395 211608839 /nfs/dbraw/zinc/60/88/39/211608839.db2.gz TYSDPGAXWTYTHD-DDABOFDQSA-N 0 0 396.540 3.657 50 30 GHEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000004820099 211549599 /nfs/dbraw/zinc/54/95/99/211549599.db2.gz UECASUQEZITVEI-KEBDBYFISA-N 0 0 380.364 3.752 50 30 GHEARN COc1ccc2[nH]c(-c3nc([C@@H]4CCOC4)nn3-c3ccc(C#N)cc3)cc2c1 ZINC000096140868 211308595 /nfs/dbraw/zinc/30/85/95/211308595.db2.gz YDSRBVGWSYRMKP-OAHLLOKOSA-N 0 0 385.427 3.800 50 30 GHEARN Cn1c2ccccc2nc1[C@@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000072314356 211088217 /nfs/dbraw/zinc/08/82/17/211088217.db2.gz SLKOKZHYIFKTLI-IBGZPJMESA-N 0 0 393.878 3.874 50 30 GHEARN N#Cc1cccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCSC2)c1 ZINC000071775276 211062372 /nfs/dbraw/zinc/06/23/72/211062372.db2.gz UQQXUUROEPDBBK-UHFFFAOYSA-N 0 0 399.472 3.589 50 30 GHEARN CC(=O)N1CCS[C@@]12c1cc(Cl)ccc1N(Cc1cccc(C#N)c1)C2=O ZINC000036167388 210713305 /nfs/dbraw/zinc/71/33/05/210713305.db2.gz DCXUCBMRELGFPN-HXUWFJFHSA-N 0 0 397.887 3.507 50 30 GHEARN CC(C)(C)c1ccc(O)c(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1 ZINC000024096942 210459779 /nfs/dbraw/zinc/45/97/79/210459779.db2.gz MBKQLEXYCDMCOU-UHFFFAOYSA-N 0 0 378.476 3.811 50 30 GHEARN O=C(c1ccc([N+](=O)[O-])cc1)C1=C2NC(=O)c3ccccc3N2Cc2ccccc21 ZINC000001781026 136193288 /nfs/dbraw/zinc/19/32/88/136193288.db2.gz UURRHXOTOSSROF-UHFFFAOYSA-N 0 0 397.390 3.910 50 30 GHEARN Cc1ccc(C[C@H](C#N)Sc2nnc([C@@H]3COc4ccccc4O3)n2C)cc1 ZINC000006589284 534132889 /nfs/dbraw/zinc/13/28/89/534132889.db2.gz IRBADADCQQYSON-APWZRJJASA-N 0 0 392.484 3.863 50 30 GHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1 ZINC000015083367 518328661 /nfs/dbraw/zinc/32/86/61/518328661.db2.gz WRUYHICJCBYDKL-HNNXBMFYSA-N 0 0 393.834 3.760 50 30 GHEARN CC(NCCCCNC(C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100751084 518476986 /nfs/dbraw/zinc/47/69/86/518476986.db2.gz RKTXBPXWEJDIDX-LRJKJTCDSA-N 0 0 384.564 3.984 50 30 biogenic GHEARN Cc1noc(C)c1CN1CCc2c(C(=O)N3CCC(C)(C#N)CC3)csc2C1 ZINC000426719938 534361849 /nfs/dbraw/zinc/36/18/49/534361849.db2.gz OAMAKDJLGMYBJP-UHFFFAOYSA-N 0 0 398.532 3.677 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(OC)cc(OC)c1 ZINC000004943532 518799362 /nfs/dbraw/zinc/79/93/62/518799362.db2.gz YXUAVYKULLJQKJ-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(OC)c(OC)c1 ZINC000004943517 518799723 /nfs/dbraw/zinc/79/97/23/518799723.db2.gz VLIRCXLFRGKKLV-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000002728560 518837339 /nfs/dbraw/zinc/83/73/39/518837339.db2.gz BWSJQWWUKBVUHV-KRWDZBQOSA-N 0 0 383.835 3.692 50 30 GHEARN C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000021872129 518837486 /nfs/dbraw/zinc/83/74/86/518837486.db2.gz HPZHLESJSSOZMU-IBGZPJMESA-N 0 0 395.434 3.740 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(O)cc1 ZINC000100298747 518846562 /nfs/dbraw/zinc/84/65/62/518846562.db2.gz ORHZVQQGVBNWOZ-XGIGFIBQSA-N 0 0 381.457 3.539 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl ZINC000004801851 518968378 /nfs/dbraw/zinc/96/83/78/518968378.db2.gz JZNVTXQWXBEXGN-MHWRWJLKSA-N 0 0 385.803 3.569 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)CNC(=O)c3ccccc3)n2)c1C ZINC000010256095 519167081 /nfs/dbraw/zinc/16/70/81/519167081.db2.gz LTLCERMFGYFULQ-UHFFFAOYSA-N 0 0 394.500 3.783 50 30 GHEARN C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(C)cc1Br ZINC000007172124 519173814 /nfs/dbraw/zinc/17/38/14/519173814.db2.gz RWBOJKXQOWMWRM-LLVKDONJSA-N 0 0 395.326 3.963 50 30 GHEARN C=CCn1c(Cc2csc(NC(=O)c3ccc(C)c(F)c3)n2)n[nH]c1=S ZINC000024839530 519193659 /nfs/dbraw/zinc/19/36/59/519193659.db2.gz KSLKIDSQTANPPM-UHFFFAOYSA-N 0 0 389.481 3.874 50 30 GHEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2c3ccccc3[nH]c2c1=O ZINC000004362970 519238576 /nfs/dbraw/zinc/23/85/76/519238576.db2.gz SSFOLOMWTNDATM-UHFFFAOYSA-N 0 0 395.440 3.736 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1-c1cccnc1 ZINC000007171993 519252331 /nfs/dbraw/zinc/25/23/31/519252331.db2.gz IISRZFPAHKIHEX-AWEZNQCLSA-N 0 0 395.488 3.654 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1 ZINC000009220420 519807581 /nfs/dbraw/zinc/80/75/81/519807581.db2.gz JJDOGLJFZGTVIA-HXUWFJFHSA-N 0 0 381.436 3.805 50 30 GHEARN CC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000034868082 519835383 /nfs/dbraw/zinc/83/53/83/519835383.db2.gz ZNYHAGGJCDKVGH-UHFFFAOYSA-N 0 0 385.489 3.533 50 30 GHEARN CCCCCCCC(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1 ZINC000102992259 519962183 /nfs/dbraw/zinc/96/21/83/519962183.db2.gz ZUQXNPXFYHLMLU-UHFFFAOYSA-N 0 0 388.487 3.880 50 30 GHEARN CCCOc1c(Cl)cc(C(=O)Nc2cc(C)nn2CCC#N)cc1OC ZINC000054538047 520296004 /nfs/dbraw/zinc/29/60/04/520296004.db2.gz XJKRKHKUEDAPBS-UHFFFAOYSA-N 0 0 376.844 3.808 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000100430162 520508196 /nfs/dbraw/zinc/50/81/96/520508196.db2.gz FBVDNDLCKZGBJA-IBGZPJMESA-N 0 0 385.460 3.625 50 30 GHEARN CCOC(=O)N1C/C(=C\c2ccc(O)cc2)C(=O)/C(=C/c2ccc(O)cc2)C1 ZINC000096766677 520923208 /nfs/dbraw/zinc/92/32/08/520923208.db2.gz KCLWDCUYGKIBLQ-JYFOCSDGSA-N 0 0 379.412 3.606 50 30 GHEARN CC[C@H](C)c1ccc(C(=O)COC(=O)c2c(O)coc2Nc2ccccc2)cc1 ZINC000006654002 522036095 /nfs/dbraw/zinc/03/60/95/522036095.db2.gz BGLQCJFWRRPAGF-HNNXBMFYSA-N 0 0 393.439 3.849 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000005335609 522817180 /nfs/dbraw/zinc/81/71/80/522817180.db2.gz GARVIBLAIXOCKF-DHZHZOJOSA-N 0 0 381.428 3.735 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C\C(=O)c1ccc(N2CCCC2=O)cc1 ZINC000096919913 522821733 /nfs/dbraw/zinc/82/17/33/522821733.db2.gz GARVIBLAIXOCKF-FLIBITNWSA-N 0 0 381.428 3.735 50 30 GHEARN COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)n2C(C)C)cc1 ZINC000004549329 523260617 /nfs/dbraw/zinc/26/06/17/523260617.db2.gz MHOSQPUSWQVOQB-UHFFFAOYSA-N 0 0 399.520 3.579 50 30 GHEARN CN(Cc1ccc2c(c1)OCO2)C(=O)/C=C\c1cn(CCC#N)c2ccccc12 ZINC000096861664 523279978 /nfs/dbraw/zinc/27/99/78/523279978.db2.gz GIKBNTGGIZDTAP-NTMALXAHSA-N 0 0 387.439 3.955 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1 ZINC000006407202 523281244 /nfs/dbraw/zinc/28/12/44/523281244.db2.gz WTJFPNTXNQOZPY-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc2ccccc21 ZINC000102708510 523790976 /nfs/dbraw/zinc/79/09/76/523790976.db2.gz ONDDUOYRYXMRLM-WOOAAIBNSA-N 0 0 377.396 3.501 50 30 GHEARN CN(C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C1(C#N)CCCCC1 ZINC000006611612 523829833 /nfs/dbraw/zinc/82/98/33/523829833.db2.gz MDLPIGUDNVLTPB-UHFFFAOYSA-N 0 0 383.275 3.764 50 30 GHEARN Cc1cc(C)c(C)c(OCC(=O)ONC(=N)c2cccc(Br)c2)c1 ZINC000004827755 524246392 /nfs/dbraw/zinc/24/63/92/524246392.db2.gz NNYAMGCVFBPFJV-UHFFFAOYSA-N 0 0 391.265 3.617 50 30 GHEARN COc1cccc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)c1 ZINC000006785828 525774184 /nfs/dbraw/zinc/77/41/84/525774184.db2.gz BTOSWOLAVVPITB-UDWIEESQSA-N 0 0 376.445 3.515 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000100555614 525791079 /nfs/dbraw/zinc/79/10/79/525791079.db2.gz NMCYKJNQQMGXSK-LAUBAEHRSA-N 0 0 381.472 3.685 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)o1 ZINC000017888856 526024908 /nfs/dbraw/zinc/02/49/08/526024908.db2.gz XSRKCTJRXUFBJY-IBGZPJMESA-N 0 0 392.386 3.901 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1 ZINC000018061673 526269054 /nfs/dbraw/zinc/26/90/54/526269054.db2.gz RDFLPQQMDAZUEI-LJQANCHMSA-N 0 0 375.380 3.764 50 30 GHEARN Fc1ccccc1COc1ccc(Br)cc1/C=N/n1cnnc1 ZINC000002970782 526412323 /nfs/dbraw/zinc/41/23/23/526412323.db2.gz NULHBMOWKRYMGA-ODCIPOBUSA-N 0 0 375.201 3.641 50 30 GHEARN Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)s1 ZINC000005931779 526689764 /nfs/dbraw/zinc/68/97/64/526689764.db2.gz UAFMOCINILLFBA-INIZCTEOSA-N 0 0 395.440 3.526 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2F)o1 ZINC000007194547 526797471 /nfs/dbraw/zinc/79/74/71/526797471.db2.gz FOYPFOTYEWNAOF-UHFFFAOYSA-N 0 0 386.408 3.816 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Cl)c1 ZINC000000798984 526824741 /nfs/dbraw/zinc/82/47/41/526824741.db2.gz DWJSXKMCACRZHE-WMLDXEAASA-N 0 0 387.819 3.690 50 30 GHEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(O)c(O)c1 ZINC000033348350 527040145 /nfs/dbraw/zinc/04/01/45/527040145.db2.gz AZPDGIOSNYXJHE-RIYZIHGNSA-N 0 0 391.246 3.752 50 30 GHEARN OCC#Cc1ccc(CN2CCc3[nH]nc(C=Cc4ccccc4)c3C2)s1 ZINC000020773821 527519989 /nfs/dbraw/zinc/51/99/89/527519989.db2.gz LOAMEJVDQPXXMK-DHZHZOJOSA-N 0 0 375.497 3.544 50 30 GHEARN O=C(/C=C/c1cnn(-c2ccc(Cl)cc2)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000058407606 527649331 /nfs/dbraw/zinc/64/93/31/527649331.db2.gz LAGXTIYUBGSGOU-LREOWRDNSA-N 0 0 379.803 3.753 50 30 GHEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@@H]1CO1 ZINC000095681810 527691753 /nfs/dbraw/zinc/69/17/53/527691753.db2.gz BUSYHRRDAMGPJN-SCSAIBSYSA-N 0 0 388.148 3.843 50 30 GHEARN Cc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)c1 ZINC000046125817 570209959 /nfs/dbraw/zinc/20/99/59/570209959.db2.gz YEBQKIHNWVMASE-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O ZINC000019720114 570210956 /nfs/dbraw/zinc/21/09/56/570210956.db2.gz JTZKILTYPNEPCS-GOSISDBHSA-N 0 0 399.830 3.587 50 30 biogenic,in-vitro GHEARN CCOc1ccccc1NC(=NC(=O)c1cccc(F)c1)NC[C@H]1CCCO1 ZINC000046129119 570211062 /nfs/dbraw/zinc/21/10/62/570211062.db2.gz BGEBPWKAYUBHPN-QGZVFWFLSA-N 0 0 385.439 3.601 50 30 GHEARN COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2)cc(OC)c1OC ZINC000000731238 570221620 /nfs/dbraw/zinc/22/16/20/570221620.db2.gz FNFVTXDPFFNNHU-VXLYETTFSA-N 0 0 379.869 3.686 50 30 GHEARN COc1ccc(CCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000010671997 570245235 /nfs/dbraw/zinc/24/52/35/570245235.db2.gz BAURZGPFUCBONZ-UHFFFAOYSA-N 0 0 384.501 3.600 50 30 GHEARN N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000113481634 570268760 /nfs/dbraw/zinc/26/87/60/570268760.db2.gz JWYDICDOACHPLZ-OAHLLOKOSA-N 0 0 384.848 3.654 50 30 GHEARN N#C[C@@H]1C[C@H](C(=O)c2ccc(Br)cc2)N2N=Cc3ccccc3[C@H]12 ZINC000043191217 570271452 /nfs/dbraw/zinc/27/14/52/570271452.db2.gz VADNURDLRWQUJD-QGTPRVQTSA-N 0 0 380.245 3.935 50 30 GHEARN Cc1c(C(=O)Nc2sc3c(c2C#N)CCCC3)nnn1-c1ccc(C)cc1 ZINC000011690081 570328194 /nfs/dbraw/zinc/32/81/94/570328194.db2.gz TWAVTXIOSGEYSN-UHFFFAOYSA-N 0 0 377.473 3.948 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3cc4c(s3)CCCCC4)CC2)cc1 ZINC000023762736 570332254 /nfs/dbraw/zinc/33/22/54/570332254.db2.gz NBRGCYHRCYNDCN-UHFFFAOYSA-N 0 0 379.529 3.847 50 30 GHEARN C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000023411122 570361728 /nfs/dbraw/zinc/36/17/28/570361728.db2.gz QJEKCEUAEOEEHA-YVLHZVERSA-N 0 0 387.686 3.805 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000004334930 570368983 /nfs/dbraw/zinc/36/89/83/570368983.db2.gz NIUONLSOPSMFIL-ZDUSSCGKSA-N 0 0 398.444 3.954 50 30 GHEARN CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)OCCOC ZINC000004950119 570379804 /nfs/dbraw/zinc/37/98/04/570379804.db2.gz RXLSGULDKCXUHM-KRWDZBQOSA-N 0 0 398.507 3.833 50 30 GHEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cc(C(F)(F)F)ccc1Cl ZINC000005012152 570395926 /nfs/dbraw/zinc/39/59/26/570395926.db2.gz SDQVNZBNQMLEFP-UHFFFAOYSA-N 0 0 392.768 3.952 50 30 GHEARN COc1ccccc1C=NN=c1cc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000004714422 570397240 /nfs/dbraw/zinc/39/72/40/570397240.db2.gz QUDKFEQQUNFBHP-HAVVHWLPSA-N 0 0 394.523 3.912 50 30 GHEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1 ZINC000004914072 570417801 /nfs/dbraw/zinc/41/78/01/570417801.db2.gz DJGRBQQGWRFCMK-LSDHHAIUSA-N 0 0 381.453 3.539 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccncc1 ZINC000002597602 570471246 /nfs/dbraw/zinc/47/12/46/570471246.db2.gz BNTAIZDZSUFBKK-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN CCc1nc2sc3c(c2c(NN=C2c4ccccc4NC2=O)n1)CCCC3 ZINC000006451327 570480629 /nfs/dbraw/zinc/48/06/29/570480629.db2.gz DIKGITGIHFOXEK-UHFFFAOYSA-N 0 0 377.473 3.901 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 ZINC000006813073 570494950 /nfs/dbraw/zinc/49/49/50/570494950.db2.gz NPMGIUIWYAZFPD-HXUWFJFHSA-N 0 0 385.423 3.564 50 30 GHEARN CCN1C(=O)C[C@H](C(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1OC ZINC000004916529 570499029 /nfs/dbraw/zinc/49/90/29/570499029.db2.gz ZABWEQQXTAHORZ-GLEDVZQVSA-N 0 0 397.500 3.984 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(-c4cccnc4)nc3c2[C@H]1c1ccccc1 ZINC000005348013 570562409 /nfs/dbraw/zinc/56/24/09/570562409.db2.gz VQWMAWPWLOAWPL-SFHVURJKSA-N 0 0 383.411 3.574 50 30 GHEARN O=C1CCCC2=Nc3nc(SCc4ccccc4)nn3[C@@H](c3ccccn3)C12 ZINC000005374072 570569380 /nfs/dbraw/zinc/56/93/80/570569380.db2.gz OOWTUOBQSNFQCP-IBGZPJMESA-N 0 0 389.484 3.987 50 30 GHEARN CC1(C)CC(=O)c2cc(C#N)c(=O)n(-c3ccc(OC(F)(F)F)cc3)c2C1 ZINC000032985414 570573521 /nfs/dbraw/zinc/57/35/21/570573521.db2.gz JTZVNHFLHRFYRK-UHFFFAOYSA-N 0 0 376.334 3.763 50 30 GHEARN O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000006813824 570617700 /nfs/dbraw/zinc/61/77/00/570617700.db2.gz IPAYMLVTMYUGJD-WAXHHCKPSA-N 0 0 383.407 3.659 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccncc1 ZINC000003439352 570619427 /nfs/dbraw/zinc/61/94/27/570619427.db2.gz SAOATBFBXMIBHA-UHFFFAOYSA-N 0 0 399.907 3.588 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)c(F)c2)nnc1-c1ccncc1 ZINC000006879721 570670638 /nfs/dbraw/zinc/67/06/38/570670638.db2.gz HWEXZWLAWOIJQP-UHFFFAOYSA-N 0 0 384.436 3.649 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1 ZINC000006907250 570698336 /nfs/dbraw/zinc/69/83/36/570698336.db2.gz OENDORPVHPVQLN-UHFFFAOYSA-N 0 0 397.525 3.740 50 30 GHEARN C[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000006930029 570709161 /nfs/dbraw/zinc/70/91/61/570709161.db2.gz QTZOBSDLLWUIKM-IJVVBAKASA-N 0 0 386.408 3.588 50 30 GHEARN N#Cc1cc(Nc2ccc(I)cc2)c([N+](=O)[O-])cc1C#N ZINC000004628956 570736709 /nfs/dbraw/zinc/73/67/09/570736709.db2.gz BZGIHHPKZTVVON-UHFFFAOYSA-N 0 0 390.140 3.686 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1 ZINC000036613968 570758070 /nfs/dbraw/zinc/75/80/70/570758070.db2.gz XCPVJWIJHBMKEL-UHFFFAOYSA-N 0 0 392.846 3.900 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cccc3nccnc23)S/C1=N\c1nccs1 ZINC000013689683 570775161 /nfs/dbraw/zinc/77/51/61/570775161.db2.gz FSERWTQNRKYEPM-GSLPTQAWSA-N 0 0 379.470 3.876 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccccn3)o1)CCCC2 ZINC000004488127 570800783 /nfs/dbraw/zinc/80/07/83/570800783.db2.gz HLBFATYSULOQCI-UHFFFAOYSA-N 0 0 397.485 3.674 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CCSc3ccc(C)cc3)sc2C1 ZINC000004496525 570812517 /nfs/dbraw/zinc/81/25/17/570812517.db2.gz NIIPTJCTIBQKCL-UHFFFAOYSA-N 0 0 399.541 3.954 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1nccn1C)c1ccc(Cl)cc1 ZINC000036883765 570823417 /nfs/dbraw/zinc/82/34/17/570823417.db2.gz IOWYESDIZWHBJY-LIRRHRJNSA-N 0 0 394.862 3.618 50 30 GHEARN CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000012545384 570846510 /nfs/dbraw/zinc/84/65/10/570846510.db2.gz UGIZVDJXEJYJQV-OAQYLSRUSA-N 0 0 378.476 3.837 50 30 GHEARN N#Cc1c(N)n[nH]c1CCCCCNC(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000012547951 570849746 /nfs/dbraw/zinc/84/97/46/570849746.db2.gz XJACGJXEJJZYDL-UHFFFAOYSA-N 0 0 387.487 3.602 50 30 GHEARN N#CCN1CCC(OC(=O)[C@H]2CCCO[C@@H]2c2ccc(Cl)cc2Cl)CC1 ZINC000170594807 570852693 /nfs/dbraw/zinc/85/26/93/570852693.db2.gz HGHBEIQSGQZLEH-FUHWJXTLSA-N 0 0 397.302 3.992 50 30 GHEARN CN1CCN(c2ccc(/C=C3/Sc4ccccc4C3=O)cc2[N+](=O)[O-])CC1 ZINC000033247325 570857529 /nfs/dbraw/zinc/85/75/29/570857529.db2.gz OBKVEGSZDNHKMF-CPNJWEJPSA-N 0 0 381.457 3.676 50 30 GHEARN C=CCn1c(SCCC(=O)Nc2ccccc2C#N)nc2sccc2c1=O ZINC000032871054 570869726 /nfs/dbraw/zinc/86/97/26/570869726.db2.gz LMWZUSWFTPZRTM-UHFFFAOYSA-N 0 0 396.497 3.637 50 30 GHEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(Cc3ccccn3)CC2)c1 ZINC000012594959 570884459 /nfs/dbraw/zinc/88/44/59/570884459.db2.gz SQUAIKDZSPBGFW-UHFFFAOYSA-N 0 0 378.520 3.877 50 30 GHEARN O=C(Nc1cccc(C#Cc2cccs2)c1)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000032905245 570903507 /nfs/dbraw/zinc/90/35/07/570903507.db2.gz BDZXGZYQBXBJCP-KRWDZBQOSA-N 0 0 390.464 3.728 50 30 GHEARN COc1cc(C#N)ccc1OC(=O)COc1ccc(Br)cc1Cl ZINC000023116751 570908538 /nfs/dbraw/zinc/90/85/38/570908538.db2.gz STEDJXBCHKQHKH-UHFFFAOYSA-N 0 0 396.624 3.967 50 30 GHEARN C[C@@H](C#N)CN(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000032927626 570939013 /nfs/dbraw/zinc/93/90/13/570939013.db2.gz FJCQHCNDBAHAMF-ZETCQYMHSA-N 0 0 386.098 3.536 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000019138288 570958908 /nfs/dbraw/zinc/95/89/08/570958908.db2.gz INJHGNGUYPDJMO-FQEVSTJZSA-N 0 0 393.439 3.777 50 30 GHEARN C[C@H](O)C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 ZINC000004754028 570965488 /nfs/dbraw/zinc/96/54/88/570965488.db2.gz KMWXIIWFMDAZKT-YSQXFPRDSA-N 0 0 388.424 3.868 50 30 GHEARN N#Cc1ccc(NC(=O)COCC(=O)N(c2ccccc2)c2ccccc2)cc1 ZINC000004778850 570985665 /nfs/dbraw/zinc/98/56/65/570985665.db2.gz IDEDFQLTIRMLRN-UHFFFAOYSA-N 0 0 385.423 3.878 50 30 GHEARN CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2cccs2)C(=S)SC1(C)C ZINC000004794971 570993975 /nfs/dbraw/zinc/99/39/75/570993975.db2.gz WAWJRBSCPZJQOD-VAKHEIKFSA-N 0 0 386.568 3.721 50 30 GHEARN COc1cc(C#N)cc(I)c1OC(=O)c1ccccc1C ZINC000004808535 570995862 /nfs/dbraw/zinc/99/58/62/570995862.db2.gz HIPICVUKSBWVOZ-UHFFFAOYSA-N 0 0 393.180 3.699 50 30 GHEARN FC(F)(F)c1nnc(N=Cc2ccccc2I)s1 ZINC000252618844 571021739 /nfs/dbraw/zinc/02/17/39/571021739.db2.gz LKDWXRCESONWAM-UHFFFAOYSA-N 0 0 383.136 3.912 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000007718428 571020409 /nfs/dbraw/zinc/02/04/09/571020409.db2.gz ZDPCHSINNJFMFS-MRXNPFEDSA-N 0 0 387.439 3.576 50 30 GHEARN COCC(=O)N[C@H](C(=O)NCCCNC(=O)C=Cc1ccccc1)C(C)C ZINC000328589364 839688781 /nfs/dbraw/zinc/68/87/81/839688781.db2.gz QLYLZVJWCURUSC-VYENPZKTSA-N 0 0 375.469 3.630 50 30 GHEARN O=C(Nc1cccc(F)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000105270492 843500191 /nfs/dbraw/zinc/50/01/91/843500191.db2.gz BZFOBRFEYUJMDR-NSHDSACASA-N 0 0 385.157 3.959 50 30 GHEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2ccccc2s1 ZINC000057289911 861945359 /nfs/dbraw/zinc/94/53/59/861945359.db2.gz UCGMIXHSSUYAKC-UHFFFAOYSA-N 0 0 382.514 3.789 50 30 GHEARN CCn1nc(C(=O)N2CCCSC2=Nc2ccccc2)c2ccccc2c1=O ZINC000254347322 851474374 /nfs/dbraw/zinc/47/43/74/851474374.db2.gz HPFMBROIWMOPRL-UHFFFAOYSA-N 0 0 392.484 3.683 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nnc1-c1ccncc1 ZINC000003406086 862389765 /nfs/dbraw/zinc/38/97/65/862389765.db2.gz PYCFRQRXCFEWEU-UHFFFAOYSA-N 0 0 391.500 3.746 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)Nc1ccc2c(c1)CCC2 ZINC000003406088 862390109 /nfs/dbraw/zinc/39/01/09/862390109.db2.gz SDZPUYXWLBXHFP-UHFFFAOYSA-N 0 0 391.496 3.802 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(C)cc1 ZINC000003427138 862401517 /nfs/dbraw/zinc/40/15/17/862401517.db2.gz ZLNOOWMQZXYMIJ-UHFFFAOYSA-N 0 0 394.500 3.646 50 30 GHEARN N#CCCN(C(=O)COc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000031707928 862661903 /nfs/dbraw/zinc/66/19/03/862661903.db2.gz DEHZGKFEIQEZDA-UHFFFAOYSA-N 0 0 377.759 3.713 50 30 GHEARN CCN(CC)[C@@H](CNS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccsc1 ZINC000058932119 862717761 /nfs/dbraw/zinc/71/77/61/862717761.db2.gz DZVPWZCIXPUPFZ-KRWDZBQOSA-N 0 0 397.953 3.635 50 30 GHEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccc(Br)cc4)c3=O)c2c1 ZINC000004118934 862808317 /nfs/dbraw/zinc/80/83/17/862808317.db2.gz CJHAUQFPRLMWFP-ZVBGSRNCSA-N 0 0 397.232 3.531 50 30 GHEARN C=CCN(Cc1cccs1)C(=O)NCCNC(=O)c1ccc(Cl)cc1 ZINC000040071913 856649732 /nfs/dbraw/zinc/64/97/32/856649732.db2.gz ZOICDBYNZJNSEU-UHFFFAOYSA-N 0 0 377.897 3.529 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc2ccccc21 ZINC000008996809 856695991 /nfs/dbraw/zinc/69/59/91/856695991.db2.gz FOZDFQOOGFJYAH-IBGZPJMESA-N 0 0 377.396 3.658 50 30 GHEARN COc1ccc([C@@H]2Nc3nonc3N=C3C[C@@H](c4ccco4)CC(=O)C32)cc1 ZINC000040283536 856722793 /nfs/dbraw/zinc/72/27/93/856722793.db2.gz XHHXQOAZAOCSSC-XIKOKIGWSA-N 0 0 378.388 3.651 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)CSc1ccc2c(c1)OCCO2 ZINC000004195238 862854549 /nfs/dbraw/zinc/85/45/49/862854549.db2.gz YVKCLENINSPDGB-UHFFFAOYSA-N 0 0 384.457 3.505 50 30 GHEARN O=C(Cn1ccc2cc(Br)ccc21)Nc1n[nH]c([C@@H]2CCCO2)n1 ZINC000095479102 860600525 /nfs/dbraw/zinc/60/05/25/860600525.db2.gz AOQNCTXMUDPWBG-ZDUSSCGKSA-N 0 0 390.241 3.662 50 30 GHEARN COC(=O)c1ccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)cc1 ZINC000020591612 860615092 /nfs/dbraw/zinc/61/50/92/860615092.db2.gz ZOGGYMHTKCDVLR-UNOMPAQXSA-N 0 0 393.439 3.699 50 30 GHEARN N#C[C@@]1(C(=O)N[C@H]2COc3cc(F)c(Br)cc32)CC12CCCC2 ZINC000333455887 860863862 /nfs/dbraw/zinc/86/38/62/860863862.db2.gz SRIVXDUVJFQWDH-SUMWQHHRSA-N 0 0 379.229 3.612 50 30 GHEARN C=CCN=c1scc(-c2ccccc2)n1C[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000252625222 882065936 /nfs/dbraw/zinc/06/59/36/882065936.db2.gz QFMULBXAEDXKTC-IBGZPJMESA-N 0 0 381.457 3.945 50 30 GHEARN CCc1ccc(C(=O)COC(=O)C=Cc2ccc(OCC#N)c(OC)c2)cc1 ZINC000033665551 884734531 /nfs/dbraw/zinc/73/45/31/884734531.db2.gz VHPOSBFKWWQDOP-XFFZJAGNSA-N 0 0 379.412 3.599 50 30 GHEARN C[C@@H](Sc1ncn(-c2ccccc2)n1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000028764551 900388197 /nfs/dbraw/zinc/38/81/97/900388197.db2.gz QLGUEOMATZLHSZ-GFCCVEGCSA-N 0 0 395.513 3.808 50 30 GHEARN Cc1ccc(S(=O)(=O)N=C(NC(C)C)c2ccc(Br)cc2)cc1 ZINC000096580507 914795290 /nfs/dbraw/zinc/79/52/90/914795290.db2.gz XFQLVPKKAHOSPW-UHFFFAOYSA-N 0 0 395.322 3.891 50 30 GHEARN O=C1CSC(=S)N1N=Cc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254312196 916513093 /nfs/dbraw/zinc/51/30/93/916513093.db2.gz UDBYJJNINJLKGE-UHFFFAOYSA-N 0 0 384.511 3.795 50 30 GHEARN CC(C)Oc1ccccc1C=NNS(=O)(=O)c1ccc(Br)cc1 ZINC000254444451 916717466 /nfs/dbraw/zinc/71/74/66/916717466.db2.gz OUIICKNULQVGQP-UHFFFAOYSA-N 0 0 397.294 3.549 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NC1C[C@@H]2CC=C[C@H]12 ZINC000254705538 916893789 /nfs/dbraw/zinc/89/37/89/916893789.db2.gz KLANTZAZLUKKIA-BBRMVZONSA-N 0 0 398.444 3.760 50 30 GHEARN O=S(=O)(NN=Cc1sc(Nc2ccccc2)nc1Cl)c1ccccc1 ZINC000254871156 917143311 /nfs/dbraw/zinc/14/33/11/917143311.db2.gz OTUIAGNSOOQBNU-UHFFFAOYSA-N 0 0 392.893 3.853 50 30 GHEARN CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C=Cc1ccccc1C#N ZINC000012928667 928209643 /nfs/dbraw/zinc/20/96/43/928209643.db2.gz GPXOYXNCJKUBNR-JXMROGBWSA-N 0 0 392.846 3.510 50 30 GHEARN N#C[C@@H](C(=O)c1ccc(CN2CCCC2=O)cc1)c1nc2ccccc2s1 ZINC000047365260 230933017 /nfs/dbraw/zinc/93/30/17/230933017.db2.gz IGJZXFDZRYVVAF-INIZCTEOSA-N 0 0 375.453 3.909 50 30 GHEARN COc1cc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)cc(OC)c1O ZINC000018196805 210217034 /nfs/dbraw/zinc/21/70/34/210217034.db2.gz DUGLINPNJWYLND-FQEVSTJZSA-N 0 0 395.411 3.703 50 30 GHEARN Cc1c(C#N)c(NC(=O)c2cc(Br)cs2)sc1C(=O)N(C)C ZINC000017081425 210204214 /nfs/dbraw/zinc/20/42/14/210204214.db2.gz CCKPCKYIVGAXEB-UHFFFAOYSA-N 0 0 398.307 3.706 50 30 GHEARN Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000016268337 210187424 /nfs/dbraw/zinc/18/74/24/210187424.db2.gz JWKFSJIZLUDQOZ-MTJSOVHGSA-N 0 0 396.475 3.736 50 30 GHEARN COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O ZINC000013144964 210052813 /nfs/dbraw/zinc/05/28/13/210052813.db2.gz SQYBJOUCZYSCCG-UDWIEESQSA-N 0 0 383.429 3.627 50 30 GHEARN CCSc1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)s1 ZINC000008876539 209804136 /nfs/dbraw/zinc/80/41/36/209804136.db2.gz FGCFDVNHVXPDQV-UHFFFAOYSA-N 0 0 382.511 3.828 50 30 GHEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)c1[N+](=O)[O-] ZINC000008726185 209795418 /nfs/dbraw/zinc/79/54/18/209795418.db2.gz NZTNTDAEBMIIPU-UHFFFAOYSA-N 0 0 387.465 3.639 50 30 GHEARN C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003374318 209430662 /nfs/dbraw/zinc/43/06/62/209430662.db2.gz LMBTXMSDHIYDHF-ZDUSSCGKSA-N 0 0 377.425 3.866 50 30 GHEARN CCCc1ccc(C(=O)C[C@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1 ZINC000002880651 209394435 /nfs/dbraw/zinc/39/44/35/209394435.db2.gz XHLMYWYBWPRKLG-QHCPKHFHSA-N 0 0 376.456 3.750 50 30 GHEARN CN(c1ccc(OCc2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000002629668 209373251 /nfs/dbraw/zinc/37/32/51/209373251.db2.gz WIHZQBRDNDDUAR-UHFFFAOYSA-N 0 0 378.453 3.962 50 30 GHEARN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCOCC1 ZINC000002264988 209353593 /nfs/dbraw/zinc/35/35/93/209353593.db2.gz KXWOVMUTOHVVMT-KRWDZBQOSA-N 0 0 396.491 3.587 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002055438 209344422 /nfs/dbraw/zinc/34/44/22/209344422.db2.gz ZSTVRHCZBHIHTR-OAQYLSRUSA-N 0 0 397.471 3.923 50 30 GHEARN CC(=O)O/N=C1/c2cc(C)ccc2N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000001397271 209326104 /nfs/dbraw/zinc/32/61/04/209326104.db2.gz QRAXJJARGDZYFI-QJOMJCCJSA-N 0 0 376.334 3.828 50 30 GHEARN N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccccc2)sc2c1CCCC2 ZINC000010218302 209322692 /nfs/dbraw/zinc/32/26/92/209322692.db2.gz DXZQEUYURHIDPU-UHFFFAOYSA-N 0 0 388.514 3.691 50 30 GHEARN Cc1sc(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)c(C#N)c1C ZINC000010219015 209322493 /nfs/dbraw/zinc/32/24/93/209322493.db2.gz SFIXMKCPIQKMPQ-UHFFFAOYSA-N 0 0 380.466 3.568 50 30 GHEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c(O)c1 ZINC000001473651 209330773 /nfs/dbraw/zinc/33/07/73/209330773.db2.gz ACKDJCSJMWXJBQ-CNHKJKLMSA-N 0 0 381.244 3.834 50 30 GHEARN Cc1ccc(NS(C)(=O)=O)cc1/N=C/c1cc(Br)ccc1O ZINC000001026888 209290443 /nfs/dbraw/zinc/29/04/43/209290443.db2.gz ZWVXXBAMKXWGHC-RQZCQDPDSA-N 0 0 383.267 3.585 50 30 GHEARN COc1cc(OC)c(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1OC ZINC000000891938 209275613 /nfs/dbraw/zinc/27/56/13/209275613.db2.gz SRBUGTHCXSETFT-UHFFFAOYSA-N 0 0 399.410 3.506 50 30 GHEARN COc1ccccc1[C@@H]1C(=C(C)O)C(=O)C(=O)N1c1nc2ccccc2s1 ZINC000000849074 209271399 /nfs/dbraw/zinc/27/13/99/209271399.db2.gz YYCLVRWXZGBNJM-QGZVFWFLSA-N 0 0 380.425 3.794 50 30 GHEARN Cc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1 ZINC000000688181 209258814 /nfs/dbraw/zinc/25/88/14/209258814.db2.gz PRNNTINGHVBPPU-AUUYWEPGSA-N 0 0 391.496 3.811 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000000677293 209257396 /nfs/dbraw/zinc/25/73/96/209257396.db2.gz MTJXLPQKIVWXLG-LJQANCHMSA-N 0 0 397.471 3.640 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1F ZINC000000662513 209256224 /nfs/dbraw/zinc/25/62/24/209256224.db2.gz HMCBHNXZUSRGCF-INIZCTEOSA-N 0 0 391.414 3.844 50 30 GHEARN C=CCN(CC=C)c1ccc(-c2nc(-c3cccc(OC)c3OC)no2)cn1 ZINC000012713429 209164469 /nfs/dbraw/zinc/16/44/69/209164469.db2.gz KXXFCLTYBACCLF-UHFFFAOYSA-N 0 0 378.432 3.994 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@H](Cc1ccccc1)C(C)=O ZINC000010237922 209162200 /nfs/dbraw/zinc/16/22/00/209162200.db2.gz AXRABMGJDAKVKZ-LJQANCHMSA-N 0 0 393.512 3.631 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1c(OC)cccc1OC ZINC000004943729 209141137 /nfs/dbraw/zinc/14/11/37/209141137.db2.gz UYIITIWHSFUSCX-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccccc1Br ZINC000004837647 209140676 /nfs/dbraw/zinc/14/06/76/209140676.db2.gz OQCZFBJEFUNRBJ-GHRIWEEISA-N 0 0 385.261 3.522 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccc(OC)cc1)cc2C(F)F ZINC000004686694 209140371 /nfs/dbraw/zinc/14/03/71/209140371.db2.gz HCDMYPYTVPEQEP-NRFANRHFSA-N 0 0 398.413 3.874 50 30 GHEARN C=CCN(C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12)c1ccccc1 ZINC000004563346 209138960 /nfs/dbraw/zinc/13/89/60/209138960.db2.gz UEFZUSSHIQWURJ-UHFFFAOYSA-N 0 0 392.455 3.871 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1ccccn1 ZINC000013571463 211699059 /nfs/dbraw/zinc/69/90/59/211699059.db2.gz GDVZNNUXEGUATE-LJQANCHMSA-N 0 0 387.443 3.978 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000004119619 211531252 /nfs/dbraw/zinc/53/12/52/211531252.db2.gz SBRHMXYKDZSSFM-TZIWHRDSSA-N 0 0 395.411 3.923 50 30 GHEARN Cc1cc(C(F)(F)F)nc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)c1C#N ZINC000102051137 211407369 /nfs/dbraw/zinc/40/73/69/211407369.db2.gz IYKBVPHLMADLLV-CYBMUJFWSA-N 0 0 391.374 3.705 50 30 GHEARN Cc1ccc(C#N)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 ZINC000089626867 211182013 /nfs/dbraw/zinc/18/20/13/211182013.db2.gz HQHHCXSZTQMYCW-UHFFFAOYSA-N 0 0 380.411 3.762 50 30 GHEARN Cn1c2ccccc2nc1[C@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000072314357 211088783 /nfs/dbraw/zinc/08/87/83/211088783.db2.gz SLKOKZHYIFKTLI-LJQANCHMSA-N 0 0 393.878 3.874 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)c1cc2ccccc2o1 ZINC000040082173 210770897 /nfs/dbraw/zinc/77/08/97/210770897.db2.gz FXAGLIQGDHIUAH-AWEZNQCLSA-N 0 0 387.443 3.774 50 30 GHEARN C=CCn1c(SCC(=O)NC(C)(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000003319214 210753428 /nfs/dbraw/zinc/75/34/28/210753428.db2.gz QSOLWRXCOWULRL-UHFFFAOYSA-N 0 0 391.562 3.530 50 30 GHEARN Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)n1 ZINC000032869426 210596308 /nfs/dbraw/zinc/59/63/08/210596308.db2.gz ANJJEHKKZWAXTO-UHFFFAOYSA-N 0 0 396.516 3.528 50 30 GHEARN CSc1nc(NCCOC(=O)c2ccco2)c(C#N)c(-c2ccc(C)cc2)n1 ZINC000019794141 210298499 /nfs/dbraw/zinc/29/84/99/210298499.db2.gz DEMNRYKRMVHEAH-UHFFFAOYSA-N 0 0 394.456 3.908 50 30 GHEARN COc1ccc(C=NN2C(=S)N=NC2c2ccccc2Br)cc1 ZINC000006006222 220912558 /nfs/dbraw/zinc/91/25/58/220912558.db2.gz VDNMMESNAAMXPO-VCHYOVAHSA-N 0 0 389.278 3.887 50 30 GHEARN N#Cc1ccc(COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000009055678 221069257 /nfs/dbraw/zinc/06/92/57/221069257.db2.gz CTYRZRGKUSWBIC-UHFFFAOYSA-N 0 0 382.375 3.716 50 30 GHEARN N#Cc1ccnc(N2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 ZINC000095509247 136180603 /nfs/dbraw/zinc/18/06/03/136180603.db2.gz RMBJBMXNTWMWDF-SFHVURJKSA-N 0 0 399.454 3.996 50 30 GHEARN COc1cc(NC(=O)CC[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc(OC)c1 ZINC000095510865 136180658 /nfs/dbraw/zinc/18/06/58/136180658.db2.gz YHQWLWXJETZDRV-INIZCTEOSA-N 0 0 394.475 3.606 50 30 GHEARN C#CCn1c2ccc(Br)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100875267 518342814 /nfs/dbraw/zinc/34/28/14/518342814.db2.gz ONHJPPVNTKRELC-UZYVYHOESA-N 0 0 396.269 3.711 50 30 GHEARN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccccc1O ZINC000015012191 518466483 /nfs/dbraw/zinc/46/64/83/518466483.db2.gz FALIMDIJKGWYKO-CVKSISIWSA-N 0 0 389.463 3.757 50 30 GHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 ZINC000006313803 518593902 /nfs/dbraw/zinc/59/39/02/518593902.db2.gz GEZXWYLXQGELFH-UHFFFAOYSA-N 0 0 391.471 3.915 50 30 GHEARN C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](C)CC)c1=O ZINC000014878848 518597606 /nfs/dbraw/zinc/59/76/06/518597606.db2.gz CCJOSTAASLIJRD-MRXNPFEDSA-N 0 0 387.524 3.530 50 30 GHEARN C=CCN(C(=O)COc1ccc2c(c1)CCC(=O)N2)c1nc2c(s1)CCCC2 ZINC000036732790 518733624 /nfs/dbraw/zinc/73/36/24/518733624.db2.gz SWANKJYNBHGKIT-UHFFFAOYSA-N 0 0 397.500 3.505 50 30 GHEARN C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)CCC ZINC000035809363 518744955 /nfs/dbraw/zinc/74/49/55/518744955.db2.gz MCPIJCAPPJHUIY-UHFFFAOYSA-N 0 0 382.504 3.974 50 30 GHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc2c(c1)OCO2 ZINC000004943818 518799146 /nfs/dbraw/zinc/79/91/46/518799146.db2.gz XESKETGGQZJXRK-UHFFFAOYSA-N 0 0 377.400 3.602 50 30 GHEARN C=CCNC(=O)[C@@H](C)Sc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000007179195 518916453 /nfs/dbraw/zinc/91/64/53/518916453.db2.gz GWQXYVRONPTOBN-SNVBAGLBSA-N 0 0 389.477 3.574 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@@H](c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1 ZINC000034716095 518919689 /nfs/dbraw/zinc/91/96/89/518919689.db2.gz PSGWJIBHZBXVER-MJGOQNOKSA-N 0 0 375.488 3.699 50 30 GHEARN C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000100514254 518972321 /nfs/dbraw/zinc/97/23/21/518972321.db2.gz OUAOTNJQFNULNJ-NRFANRHFSA-N 0 0 397.471 3.791 50 30 GHEARN C=CCc1ccccc1OCCn1c(CN2CCOCC2)nc2ccccc21 ZINC000020683170 519144407 /nfs/dbraw/zinc/14/44/07/519144407.db2.gz QSVZYYVKOCTTEY-UHFFFAOYSA-N 0 0 377.488 3.676 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c1C ZINC000003492979 519170719 /nfs/dbraw/zinc/17/07/19/519170719.db2.gz SYWTYLMUJFDYDE-UHFFFAOYSA-N 0 0 387.896 3.895 50 30 GHEARN C=CCn1c(CN(C)Cc2cccc(OC)c2O)nnc1SCC(=C)Cl ZINC000055358668 519178995 /nfs/dbraw/zinc/17/89/95/519178995.db2.gz SFDBSDRWHRWBIG-UHFFFAOYSA-N 0 0 394.928 3.655 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccnc1 ZINC000002207322 519225149 /nfs/dbraw/zinc/22/51/49/519225149.db2.gz RTSXOEWYRXFXJS-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN CCCNC(=O)c1c(/N=C/c2ccc(OCc3ccccc3)cc2)cnn1C ZINC000002798429 519897627 /nfs/dbraw/zinc/89/76/27/519897627.db2.gz JNWTVGIBHIRMJJ-ZVHZXABRSA-N 0 0 376.460 3.890 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cccc(Cl)c1 ZINC000036559239 520270536 /nfs/dbraw/zinc/27/05/36/520270536.db2.gz UEDOCKIYFPUVCU-OAHLLOKOSA-N 0 0 394.862 3.939 50 30 GHEARN COC(=O)c1cccc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)c1C ZINC000004675240 522189019 /nfs/dbraw/zinc/18/90/19/522189019.db2.gz DVRLMJYZPKTKIQ-SRZZPIQSSA-N 0 0 380.360 3.791 50 30 GHEARN COc1ccc(/C=C\C(=O)c2ccc(N3CCCC3=O)cc2)c(OC)c1OC ZINC000096919919 523436287 /nfs/dbraw/zinc/43/62/87/523436287.db2.gz FLRAOFFOMWRAAG-WQLSENKSSA-N 0 0 381.428 3.735 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccs2)cc1 ZINC000004312524 523563700 /nfs/dbraw/zinc/56/37/00/523563700.db2.gz XLXLAPPQIURPMD-YJBOKZPZSA-N 0 0 399.468 3.514 50 30 GHEARN CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102497720 524051670 /nfs/dbraw/zinc/05/16/70/524051670.db2.gz PFMUDPMODDBDTL-FXZWFTQCSA-N 0 0 397.496 3.911 50 30 GHEARN CCc1cccc(C)c1N1C(=O)C[C@@H](SC(=NC#N)Nc2ccccc2)C1=O ZINC000013573812 524062119 /nfs/dbraw/zinc/06/21/19/524062119.db2.gz WISWCWORESMYMO-QGZVFWFLSA-N 0 0 392.484 3.681 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)C/C1=C/c1ccc(F)c(Br)c1 ZINC000096792617 534852545 /nfs/dbraw/zinc/85/25/45/534852545.db2.gz QWDUHDXKQJYKEZ-XFFZJAGNSA-N 0 0 381.222 3.642 50 30 GHEARN C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000013843655 525620911 /nfs/dbraw/zinc/62/09/11/525620911.db2.gz ISDOPGIWFLNRHI-HXPJWWMGSA-N 0 0 386.907 3.615 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1 ZINC000017138368 526024465 /nfs/dbraw/zinc/02/44/65/526024465.db2.gz YIMFZMAWOPBJJJ-FQEVSTJZSA-N 0 0 385.423 3.564 50 30 GHEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000004047984 526095553 /nfs/dbraw/zinc/09/55/53/526095553.db2.gz XZVZNPUZRFPAIN-WSDLNYQXSA-N 0 0 378.436 3.909 50 30 GHEARN COc1cccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)c1 ZINC000100814148 526205560 /nfs/dbraw/zinc/20/55/60/526205560.db2.gz GAHIGUAKGRTCFN-UHFFFAOYSA-N 0 0 396.406 3.800 50 30 GHEARN N#CCCN(C(=O)COc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000004958041 526451218 /nfs/dbraw/zinc/45/12/18/526451218.db2.gz LLHQWNXCRJPLOU-UHFFFAOYSA-N 0 0 390.798 3.576 50 30 GHEARN N#CCOc1ccc(NC(=O)COc2ccc(F)cc2Br)cc1 ZINC000032480522 526475284 /nfs/dbraw/zinc/47/52/84/526475284.db2.gz WJUQRSFSWMANJB-UHFFFAOYSA-N 0 0 379.185 3.508 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)o1 ZINC000007194165 526797372 /nfs/dbraw/zinc/79/73/72/526797372.db2.gz NPZHLILYVBJEGL-UHFFFAOYSA-N 0 0 382.445 3.985 50 30 GHEARN N=C(CSc1ncccc1C(F)(F)F)NOC(=O)c1ccc(Cl)cc1 ZINC000004365344 526814467 /nfs/dbraw/zinc/81/44/67/526814467.db2.gz KCTOBRSFFFZWRM-UHFFFAOYSA-N 0 0 389.786 3.975 50 30 GHEARN O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(O)c(O)c1 ZINC000015015476 527040359 /nfs/dbraw/zinc/04/03/59/527040359.db2.gz AZPDGIOSNYXJHE-ZSOIEALJSA-N 0 0 391.246 3.752 50 30 GHEARN NC(=O)c1ccc(CNc2cccc(C#Cc3cccs3)c2)c([N+](=O)[O-])c1 ZINC000036395520 527050552 /nfs/dbraw/zinc/05/05/52/527050552.db2.gz DLTLCLYZDRLSRL-UHFFFAOYSA-N 0 0 377.425 3.767 50 30 GHEARN FC(F)(F)Oc1ccc(/C=N/CCNc2nccc(C(F)(F)F)n2)cc1 ZINC000003467522 527676089 /nfs/dbraw/zinc/67/60/89/527676089.db2.gz JPQPVICWIHXBQW-LSFURLLWSA-N 0 0 378.276 3.925 50 30 GHEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)c1nnc(C)o1 ZINC000048187151 570220665 /nfs/dbraw/zinc/22/06/65/570220665.db2.gz LDMIJNIRILLUHS-NSHDSACASA-N 0 0 375.429 3.727 50 30 GHEARN CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)ccc1O ZINC000000726604 570221185 /nfs/dbraw/zinc/22/11/85/570221185.db2.gz QYTVJXNUVXFQIC-FQEVSTJZSA-N 0 0 385.460 3.710 50 30 GHEARN N#Cc1ccc(OCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)cc1 ZINC000006083373 570239063 /nfs/dbraw/zinc/23/90/63/570239063.db2.gz LYQWPYTUPNRFRY-KRWDZBQOSA-N 0 0 393.468 3.759 50 30 GHEARN N#Cc1cccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)c1 ZINC000012821441 570250161 /nfs/dbraw/zinc/25/01/61/570250161.db2.gz XHHYTZDWXNCTCE-UHFFFAOYSA-N 0 0 375.407 3.935 50 30 GHEARN CCN(CC)c1ccc(/C=N/NC(N)=S)c(OCc2ccc(Cl)cc2)c1 ZINC000001194773 570257348 /nfs/dbraw/zinc/25/73/48/570257348.db2.gz AVGJTGXRAQQMMN-WSDLNYQXSA-N 0 0 390.940 3.932 50 30 GHEARN COc1ccc(OC)c(-c2csc(N=NC(C)c3ccc([N+](=O)[O-])cc3)n2)c1 ZINC000043761306 570271708 /nfs/dbraw/zinc/27/17/08/570271708.db2.gz HJAKQICPHVZCGR-CIAFOILYSA-N 0 0 398.444 3.994 50 30 GHEARN COc1ccc(CCNc2oc(COc3ccccc3OC)nc2C#N)cc1 ZINC000000730235 570308553 /nfs/dbraw/zinc/30/85/53/570308553.db2.gz ZHAVGRVWATYLHU-UHFFFAOYSA-N 0 0 379.416 3.797 50 30 GHEARN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003274043 570335031 /nfs/dbraw/zinc/33/50/31/570335031.db2.gz WWZQMNFSEMNSQU-CQSZACIVSA-N 0 0 378.240 3.975 50 30 GHEARN COc1ccc(-n2ccnc2SCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 ZINC000023138936 570346044 /nfs/dbraw/zinc/34/60/44/570346044.db2.gz SIVOXPRYVMCYER-OAHLLOKOSA-N 0 0 384.486 3.614 50 30 GHEARN N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000004017741 570354584 /nfs/dbraw/zinc/35/45/84/570354584.db2.gz IANLJBWIUKIGDW-IBGZPJMESA-N 0 0 392.484 3.659 50 30 GHEARN CC1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc43)CC2)CC1 ZINC000035457530 570362945 /nfs/dbraw/zinc/36/29/45/570362945.db2.gz XDVAGHGWIMFFKQ-UHFFFAOYSA-N 0 0 380.467 3.720 50 30 GHEARN N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(=O)N2CCCCC2)CC1 ZINC000035457535 570363005 /nfs/dbraw/zinc/36/30/05/570363005.db2.gz UHZLDRYLJHESGA-UHFFFAOYSA-N 0 0 382.895 3.989 50 30 GHEARN C[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004951503 570380684 /nfs/dbraw/zinc/38/06/84/570380684.db2.gz DXTVORKQHSWALX-FVEYYUGASA-N 0 0 384.480 3.746 50 30 GHEARN C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccccn2)n1-c1ccc(C)cc1C ZINC000053841401 570411123 /nfs/dbraw/zinc/41/11/23/570411123.db2.gz LEZWIOIVILVRLT-INIZCTEOSA-N 0 0 393.516 3.729 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005409042 570438116 /nfs/dbraw/zinc/43/81/16/570438116.db2.gz CCIDWYOPTCCWDO-FZKQIMNGSA-N 0 0 385.847 3.608 50 30 GHEARN C#CCn1cnc2c1ncnc2NC(=O)CC(c1ccccc1)c1ccccc1 ZINC000072275022 570459689 /nfs/dbraw/zinc/45/96/89/570459689.db2.gz XQPZZMWFOLUCJS-UHFFFAOYSA-N 0 0 381.439 3.620 50 30 GHEARN N#Cc1ccsc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549539 570473106 /nfs/dbraw/zinc/47/31/06/570473106.db2.gz WKGPMLSJIRUSGV-UHFFFAOYSA-N 0 0 381.486 3.809 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccco1)c1ccc(Cl)cc1 ZINC000006565624 570479120 /nfs/dbraw/zinc/47/91/20/570479120.db2.gz ZXLAEFLFTGZFIN-YOEHRIQHSA-N 0 0 387.819 3.690 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1 ZINC000006819715 570495942 /nfs/dbraw/zinc/49/59/42/570495942.db2.gz OQTSJHSNKBSIBP-CRAIPNDOSA-N 0 0 377.440 3.708 50 30 GHEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccc(CC)cc2)S1 ZINC000005234039 570523302 /nfs/dbraw/zinc/52/33/02/570523302.db2.gz CMGHXLSERZOYNP-KMUCBOENSA-N 0 0 393.512 3.978 50 30 GHEARN C=CCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NC(=O)c1ccco1 ZINC000001186530 570535251 /nfs/dbraw/zinc/53/52/51/570535251.db2.gz YZPRNTJVQNVQOF-UHFFFAOYSA-N 0 0 390.399 3.793 50 30 GHEARN C[C@@H](ON=C(N)c1ccc(N2CCCCC2)nc1)c1nnc(-c2ccccc2)o1 ZINC000072311205 570537459 /nfs/dbraw/zinc/53/74/59/570537459.db2.gz QZBQNGLJPCSWMU-OAHLLOKOSA-N 0 0 392.463 3.520 50 30 GHEARN COc1ccccc1CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000008990538 570545464 /nfs/dbraw/zinc/54/54/64/570545464.db2.gz JPFZRFYZHIHJTB-UHFFFAOYSA-N 0 0 377.469 3.531 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009088769 570548629 /nfs/dbraw/zinc/54/86/29/570548629.db2.gz LQSZHALSVVBQAU-SFHVURJKSA-N 0 0 385.847 3.609 50 30 GHEARN N#Cc1cccc(COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)c1 ZINC000004328688 570572878 /nfs/dbraw/zinc/57/28/78/570572878.db2.gz GRXUUUKFZZAKAY-UHFFFAOYSA-N 0 0 395.418 3.673 50 30 GHEARN Cc1cc(N(CCC#N)C(=O)COC(=O)Cc2ccccc2F)ccc1Cl ZINC000029278280 570590364 /nfs/dbraw/zinc/59/03/64/570590364.db2.gz SWWZXJGGIUVRAM-UHFFFAOYSA-N 0 0 388.826 3.820 50 30 GHEARN CCOC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C ZINC000006809984 570614031 /nfs/dbraw/zinc/61/40/31/570614031.db2.gz SYSFZQINQHNPHY-SFHVURJKSA-N 0 0 391.518 3.535 50 30 GHEARN COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S1 ZINC000005583164 570661267 /nfs/dbraw/zinc/66/12/67/570661267.db2.gz VIDCYFRSSYEGIS-DHDCSXOGSA-N 0 0 390.848 3.954 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000870985 570683612 /nfs/dbraw/zinc/68/36/12/570683612.db2.gz SAZXVRQDWZUTLG-INIZCTEOSA-N 0 0 377.227 3.873 50 30 GHEARN CC/N=C1/S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC ZINC000013118234 570762721 /nfs/dbraw/zinc/76/27/21/570762721.db2.gz ZRPQOMJWXREVLG-UMWYYCSLSA-N 0 0 389.521 3.616 50 30 GHEARN CCOc1cc(COC(=O)COc2ccccc2C#N)ccc1OC(F)F ZINC000032752683 570791690 /nfs/dbraw/zinc/79/16/90/570791690.db2.gz QMXZEPVRSWOVTQ-UHFFFAOYSA-N 0 0 377.343 3.681 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864599 570799009 /nfs/dbraw/zinc/79/90/09/570799009.db2.gz WEEJEADAYPXFQV-HNNXBMFYSA-N 0 0 394.500 3.644 50 30 GHEARN C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1cc(C)on1 ZINC000044085755 570862643 /nfs/dbraw/zinc/86/26/43/570862643.db2.gz RGCGUODNOCXBHW-UHFFFAOYSA-N 0 0 399.432 3.672 50 30 GHEARN COC(=O)c1ccccc1NC=C(C(=O)c1cccs1)C(=O)C(F)(F)F ZINC000102919856 570871848 /nfs/dbraw/zinc/87/18/48/570871848.db2.gz BGMRAPYLDWJQLQ-PKNBQFBNSA-N 0 0 383.347 3.845 50 30 GHEARN CCSc1nnc(SCC(=O)Nc2c(C#N)oc3ccccc32)s1 ZINC000003527896 570874451 /nfs/dbraw/zinc/87/44/51/570874451.db2.gz JCJBZFFYNCFIQL-UHFFFAOYSA-N 0 0 376.488 3.999 50 30 GHEARN Cc1nc(SCCCn2c3ccccc3[nH]c2=O)c(C#N)c2c1CCCC2 ZINC000004562444 570889403 /nfs/dbraw/zinc/88/94/03/570889403.db2.gz HAAQDPWUXXAPJE-UHFFFAOYSA-N 0 0 378.501 3.966 50 30 GHEARN CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccc(OCC#N)cc2)cc1 ZINC000016066188 570913286 /nfs/dbraw/zinc/91/32/86/570913286.db2.gz PLABIBDCTGGNJH-UHFFFAOYSA-N 0 0 381.432 3.866 50 30 GHEARN COC(=O)c1c(C)[nH]c(C2=NN(C)/C(=N/Cc3ccccc3)S[C@H]2C)c1C ZINC000105025462 570913349 /nfs/dbraw/zinc/91/33/49/570913349.db2.gz SZLUURUWWPCEIM-WBOBJJNYSA-N 0 0 384.505 3.746 50 30 GHEARN CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000004585747 570919283 /nfs/dbraw/zinc/91/92/83/570919283.db2.gz VGQXZJISYPNUAB-LBPRGKRZSA-N 0 0 388.514 3.790 50 30 GHEARN CCn1c2ccccc2c2nnc(N=NC(C)c3ccc([N+](=O)[O-])cc3)nc21 ZINC000004748514 570963601 /nfs/dbraw/zinc/96/36/01/570963601.db2.gz BQRSAXVPTXYURO-MTJSOVHGSA-N 0 0 375.392 3.744 50 30 GHEARN CC(=NO[C@@H](C)C(=O)Nc1ccc2c(c1)OCCCO2)c1sc(C)nc1C ZINC000252474705 570964532 /nfs/dbraw/zinc/96/45/32/570964532.db2.gz KNVLOBQHYGNGMR-ZDUSSCGKSA-N 0 0 389.477 3.689 50 30 GHEARN CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc1C ZINC000023223993 570987215 /nfs/dbraw/zinc/98/72/15/570987215.db2.gz UNUVJSVNBRFQAT-HNNXBMFYSA-N 0 0 379.485 3.924 50 30 GHEARN COCCOC(=NC(=O)c1ccc(OC)cc1)N[C@H]1CCCc2ccccc21 ZINC000004807270 570997974 /nfs/dbraw/zinc/99/79/74/570997974.db2.gz ZUXROWHWCRQMOX-FQEVSTJZSA-N 0 0 382.460 3.522 50 30 GHEARN C=CCc1cc(-c2c(-c3ccccc3)ncn2CCOCCO)cc(OC)c1O ZINC000065366201 571000157 /nfs/dbraw/zinc/00/01/57/571000157.db2.gz MYCRDBLXOTVABP-UHFFFAOYSA-N 0 0 394.471 3.669 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O ZINC000004704886 571042307 /nfs/dbraw/zinc/04/23/07/571042307.db2.gz JPWIEYDDIWYPEX-SFQUDFHCSA-N 0 0 381.409 3.793 50 30 GHEARN CC(C)n1cc(C(=O)/C=C\c2c(Br)n[nH]c2Br)cn1 ZINC000821040155 862209052 /nfs/dbraw/zinc/20/90/52/862209052.db2.gz WFCLDQIBJMPAGN-ARJAWSKDSA-N 0 0 388.063 3.608 50 30 GHEARN CC(=NOCC(=O)N[C@@H]1CCCC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000254347615 851479912 /nfs/dbraw/zinc/47/99/12/851479912.db2.gz JLPYTQIWROQDPN-GXTWGEPZSA-N 0 0 378.423 3.867 50 30 GHEARN N#Cc1ccc(C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)C(=O)c2ccccc2)cc1 ZINC000003300857 862324381 /nfs/dbraw/zinc/32/43/81/862324381.db2.gz QFQHRAJUQVUGOD-HXUWFJFHSA-N 0 0 398.418 3.967 50 30 GHEARN CC1(C)OC[C@@H]2C[C@@]21NC(=O)Nc1ccc(OCc2cccc(C#N)c2)c(F)c1 ZINC000528966006 855364194 /nfs/dbraw/zinc/36/41/94/855364194.db2.gz UJAYZJKLLPRQOL-KSFYIVLOSA-N 0 0 395.434 3.965 50 30 GHEARN C=CCN1c2ccc(NC(=O)COc3cccc(C)c3)cc2OCC(C)(C)C1=O ZINC000008958808 856674444 /nfs/dbraw/zinc/67/44/44/856674444.db2.gz RQYDDZSKESWDFP-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN CCN(CC)/C(=N\S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 ZINC000004247688 862902154 /nfs/dbraw/zinc/90/21/54/862902154.db2.gz BWCDMKKAJYQDFB-ZPHPHTNESA-N 0 0 395.868 3.726 50 30 GHEARN C=CCCO[C@@H](C)C(=O)N1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000066319816 862960445 /nfs/dbraw/zinc/96/04/45/862960445.db2.gz MEMRTZIWYVZAMA-ROUUACIJSA-N 0 0 382.545 3.852 50 30 GHEARN CC(=O)Nc1ccc(C(C)=NO[C@H](C)C(=O)Nc2ccc(F)c(F)c2)cc1 ZINC000255849861 857960730 /nfs/dbraw/zinc/96/07/30/857960730.db2.gz WXPUBNKMDBNRLU-GFCCVEGCSA-N 0 0 375.375 3.691 50 30 GHEARN CC[C@H](C)c1ccccc1OCC(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000505709413 858788883 /nfs/dbraw/zinc/78/88/83/858788883.db2.gz PJWGHIPSCVEUOL-SFHVURJKSA-N 0 0 377.488 3.799 50 30 GHEARN CCN1c2cc(C(=O)Nc3ccc(C#N)cc3)ccc2C(=O)N2CCCCC[C@@H]12 ZINC000169766073 859747285 /nfs/dbraw/zinc/74/72/85/859747285.db2.gz ZLUQRMKPGNQIHE-NRFANRHFSA-N 0 0 388.471 3.993 50 30 GHEARN COc1ccc(-c2c(C#N)c(N)nc(S[C@H]3CCCCC3=O)c2C#N)cc1 ZINC000019880130 860420797 /nfs/dbraw/zinc/42/07/97/860420797.db2.gz RAKUPDHSHSKIJP-KRWDZBQOSA-N 0 0 378.457 3.687 50 30 GHEARN C[C@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(-n2cncn2)cc1 ZINC000827801466 865110576 /nfs/dbraw/zinc/11/05/76/865110576.db2.gz ICLILJHRZNYJQB-INIZCTEOSA-N 0 0 386.455 3.651 50 30 GHEARN Cc1cnc(-c2cccnc2)n1C[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000575547671 866187808 /nfs/dbraw/zinc/18/78/08/866187808.db2.gz QCJNDKVBDNVGTM-LJQANCHMSA-N 0 0 385.471 3.678 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2 ZINC000111971116 888467599 /nfs/dbraw/zinc/46/75/99/888467599.db2.gz MSFKIAMSWGMJFA-SNVBAGLBSA-N 0 0 382.272 3.829 50 30 GHEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCC[C@H]1c1ccsc1 ZINC000058232333 900909435 /nfs/dbraw/zinc/90/94/35/900909435.db2.gz DDOCGPFNBMMULN-SFHVURJKSA-N 0 0 377.473 3.581 50 30 GHEARN N#Cc1cccnc1N1CCC[C@H](CCC(=O)NCc2ccc(F)c(F)c2)C1 ZINC000095523416 901635856 /nfs/dbraw/zinc/63/58/56/901635856.db2.gz HIFUFXOALINAAO-OAHLLOKOSA-N 0 0 384.430 3.544 50 30 GHEARN Cc1ccc(S[C@@H](C)C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000952976945 904655931 /nfs/dbraw/zinc/65/59/31/904655931.db2.gz YQBAQKPRCPHXPD-INIZCTEOSA-N 0 0 380.517 3.528 50 30 GHEARN CC(C)(O)C#Cc1ccc(C(=O)N(C/C=C/c2ccccc2)C[C@@H]2CCCO2)o1 ZINC000952966675 904661129 /nfs/dbraw/zinc/66/11/29/904661129.db2.gz WGNXZSKWRUAGGC-ISPXXFMDSA-N 0 0 393.483 3.737 50 30 GHEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)o1 ZINC000952990454 904676147 /nfs/dbraw/zinc/67/61/47/904676147.db2.gz QNTBXJAFNJWIMD-UHFFFAOYSA-N 0 0 378.428 3.563 50 30 GHEARN N#CC(=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1)c1ccccn1 ZINC000105818946 905267219 /nfs/dbraw/zinc/26/72/19/905267219.db2.gz KZIGGHDFOZBVHI-FCZGTTMTSA-N 0 0 379.416 3.706 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(C)=NOCc2cccc(OC)c2)cc1 ZINC000254380247 916589054 /nfs/dbraw/zinc/58/90/54/916589054.db2.gz LMFGOUWNTZUQNW-UHFFFAOYSA-N 0 0 390.505 3.667 50 30 GHEARN O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccn1 ZINC000254482943 916736506 /nfs/dbraw/zinc/73/65/06/916736506.db2.gz JFOMDIPUZZZKAL-UHFFFAOYSA-N 0 0 393.244 3.689 50 30 GHEARN COc1ccc(C=NOCC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC ZINC000254705837 916893408 /nfs/dbraw/zinc/89/34/08/916893408.db2.gz GDPAQAUFYSQRRB-UHFFFAOYSA-N 0 0 382.338 3.712 50 30 GHEARN O=[N+]([O-])c1cc2c(cc1C=NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCO2 ZINC000254734478 916929876 /nfs/dbraw/zinc/92/98/76/916929876.db2.gz WBVLTMFKVBNEJI-UHFFFAOYSA-N 0 0 398.253 3.697 50 30 GHEARN COc1cc(C=NNc2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccco1 ZINC000254742498 916949280 /nfs/dbraw/zinc/94/92/80/916949280.db2.gz DYATYOLIWIPAOK-UHFFFAOYSA-N 0 0 381.344 3.862 50 30 GHEARN CCCc1cc(C(=O)ONC(=N)c2ccc(NC(=O)C3CC3)cc2)sc1C ZINC000008986313 922494822 /nfs/dbraw/zinc/49/48/22/922494822.db2.gz KUWHHPPBKREFBR-UHFFFAOYSA-N 0 0 385.489 3.835 50 30 GHEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1CCC1=CCCCC1 ZINC000007384536 230856311 /nfs/dbraw/zinc/85/63/11/230856311.db2.gz ASEGBABNSGKKTN-UHFFFAOYSA-N 0 0 392.503 3.924 50 30 GHEARN N#Cc1c2c(c(N3CCN(c4ccccn4)CC3)n3c4ccccc4nc13)CCC2 ZINC000019118081 210225744 /nfs/dbraw/zinc/22/57/44/210225744.db2.gz NWVQUFAQDNECJJ-UHFFFAOYSA-N 0 0 394.482 3.569 50 30 GHEARN Cc1ccc([C@@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3nc(N)nn32)s1 ZINC000018200630 210216656 /nfs/dbraw/zinc/21/66/56/210216656.db2.gz QJPGUYLPQBGZTH-QLJPJBMISA-N 0 0 383.502 3.707 50 30 GHEARN NS(=O)(=O)c1ccc(CNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000013544940 210067083 /nfs/dbraw/zinc/06/70/83/210067083.db2.gz XSPPTHHGMCKAKH-UHFFFAOYSA-N 0 0 390.317 3.539 50 30 GHEARN CCOC(=O)CCCOc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2 ZINC000012322557 209940201 /nfs/dbraw/zinc/94/02/01/209940201.db2.gz GJRQLEJNQBHLEL-UHFFFAOYSA-N 0 0 384.432 3.787 50 30 GHEARN N#Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 ZINC000006847502 209696425 /nfs/dbraw/zinc/69/64/25/209696425.db2.gz UFBGKAOPKZACEA-UHFFFAOYSA-N 0 0 392.465 3.978 50 30 GHEARN COc1ccccc1N1CCN(/N=C\c2c(C)nn(-c3ccccc3)c2C)CC1 ZINC000004482748 209490315 /nfs/dbraw/zinc/49/03/15/209490315.db2.gz DALOEKJVBCKEFC-ULJHMMPZSA-N 0 0 389.503 3.654 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NCc1ccco1 ZINC000003288446 209420485 /nfs/dbraw/zinc/42/04/85/209420485.db2.gz IOVOJIRPNFSRRE-UHFFFAOYSA-N 0 0 392.436 3.776 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000002813043 209387984 /nfs/dbraw/zinc/38/79/84/209387984.db2.gz DQCQALLKQNITRO-LFIBNONCSA-N 0 0 383.425 3.554 50 30 GHEARN Cc1c(Br)cnn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002802728 209386509 /nfs/dbraw/zinc/38/65/09/209386509.db2.gz LBZKQBDVXUZENW-SNVBAGLBSA-N 0 0 393.310 3.966 50 30 GHEARN Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002601673 209370556 /nfs/dbraw/zinc/37/05/56/209370556.db2.gz KOLUFMIXTWBPNM-LLVKDONJSA-N 0 0 387.465 3.577 50 30 GHEARN C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(C2CCCCC2)C1=O ZINC000002637932 209373800 /nfs/dbraw/zinc/37/38/00/209373800.db2.gz YUCCAHCKZCZPQY-UZMFJHSZSA-N 0 0 392.955 3.743 50 30 GHEARN CCOC(=O)c1c(/N=C/c2cccc(OCC)c2O)sc2c1CCN(C)C2 ZINC000002306406 209355637 /nfs/dbraw/zinc/35/56/37/209355637.db2.gz VYHZFAPBQLVMKT-SRZZPIQSSA-N 0 0 388.489 3.768 50 30 GHEARN N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002284903 209354878 /nfs/dbraw/zinc/35/48/78/209354878.db2.gz DZFFFHLYULTEES-KRWDZBQOSA-N 0 0 377.492 3.676 50 30 GHEARN Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 ZINC000002245341 209352312 /nfs/dbraw/zinc/35/23/12/209352312.db2.gz QESLGKGFUMUGHD-AFUMVMLFSA-N 0 0 398.470 3.721 50 30 GHEARN CC(C)[C@@H]1Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000001260224 209318216 /nfs/dbraw/zinc/31/82/16/209318216.db2.gz DRNPRPLFISFJBY-HNNXBMFYSA-N 0 0 385.514 3.844 50 30 GHEARN N#CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12 ZINC000001093933 209299094 /nfs/dbraw/zinc/29/90/94/209299094.db2.gz RAKWDQWMBUADHW-VUUXHMSQSA-N 0 0 390.442 3.757 50 30 GHEARN Cc1ccnc(S/C=C/C(=O)c2ccc(I)cc2)n1 ZINC000001041313 209292492 /nfs/dbraw/zinc/29/24/92/209292492.db2.gz VJZLNECEYXRMBE-VQHVLOKHSA-N 0 0 382.226 3.878 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(F)cc1 ZINC000001019491 209288516 /nfs/dbraw/zinc/28/85/16/209288516.db2.gz DRTFUKZFEVUWTL-YOEHRIQHSA-N 0 0 387.432 3.645 50 30 GHEARN CC/N=C1/S/C(=C\c2cn(C(C)=O)nc2-c2ccc(F)cc2)C(=O)N1CC ZINC000001001492 209287853 /nfs/dbraw/zinc/28/78/53/209287853.db2.gz INDPUCLTSZXUNJ-PMDYYOJLSA-N 0 0 386.452 3.661 50 30 GHEARN COc1cc(C#N)ccc1OCc1nc(-c2ccc(Br)cc2)no1 ZINC000000817587 209269782 /nfs/dbraw/zinc/26/97/82/209269782.db2.gz WMCWSZJOLQZUNP-UHFFFAOYSA-N 0 0 386.205 3.958 50 30 GHEARN CCOC(=O)COc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)c1C#N ZINC000000659071 209256566 /nfs/dbraw/zinc/25/65/66/209256566.db2.gz KNHBNPUNIZWTCO-UHFFFAOYSA-N 0 0 380.322 3.590 50 30 GHEARN CC(C)C(=O)N1CCC[C@@H](n2ccnc2-c2ccc(C#CC(C)(C)O)s2)C1 ZINC000077303376 212059894 /nfs/dbraw/zinc/05/98/94/212059894.db2.gz RKNJTCJGWCBAOU-MRXNPFEDSA-N 0 0 385.533 3.554 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccn1 ZINC000002349069 209171146 /nfs/dbraw/zinc/17/11/46/209171146.db2.gz ZWGABKAPGVAZJI-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN C=CCN1c2ccccc2[C@](O)(CC(=O)c2ccc3c4c(cccc42)CC3)C1=O ZINC000001163024 209169142 /nfs/dbraw/zinc/16/91/42/209169142.db2.gz OVYOEQGDPDYTNY-RUZDIDTESA-N 0 0 383.447 3.932 50 30 GHEARN O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccccc2)CC1 ZINC000005741061 209143119 /nfs/dbraw/zinc/14/31/19/209143119.db2.gz BNZHYSYAGZQUNT-UHFFFAOYSA-N 0 0 388.511 3.696 50 30 GHEARN C=CCn1c2ncnc(Sc3nnc(-c4ccncc4)n3C)c2sc1=S ZINC000004335096 209138467 /nfs/dbraw/zinc/13/84/67/209138467.db2.gz XNJRASAIJIKMNQ-UHFFFAOYSA-N 0 0 399.530 3.750 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100913092 211392989 /nfs/dbraw/zinc/39/29/89/211392989.db2.gz SMMAXODMHYXODS-PHBZZUMJSA-N 0 0 384.482 3.534 50 30 GHEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCN(CCc2ccccn2)CC1 ZINC000096345990 211336674 /nfs/dbraw/zinc/33/66/74/211336674.db2.gz KNDZVZRGLBDYCA-NHCUHLMSSA-N 0 0 399.498 3.577 50 30 GHEARN CCCNc1ccc(C#N)cc1NS(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000078902588 211149047 /nfs/dbraw/zinc/14/90/47/211149047.db2.gz VALRIQMLFSHWJE-UHFFFAOYSA-N 0 0 379.869 3.843 50 30 GHEARN N#Cc1c(Cl)nsc1NCC1(c2ccc3c(c2)OCO3)CCOCC1 ZINC000063255573 210933315 /nfs/dbraw/zinc/93/33/15/210933315.db2.gz KMBRESYBZURQMH-UHFFFAOYSA-N 0 0 377.853 3.557 50 30 GHEARN N#Cc1cnn2c1[nH]c(CSc1ncc(-c3ccccc3)n1C1CC1)cc2=O ZINC000040127847 210776545 /nfs/dbraw/zinc/77/65/45/210776545.db2.gz KJTWLIQTNSRQMC-UHFFFAOYSA-N 0 0 388.456 3.797 50 30 GHEARN CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(C)c2)ccc1=O ZINC000021175931 210380090 /nfs/dbraw/zinc/38/00/90/210380090.db2.gz XBDQKPIGXHKPNW-NRFANRHFSA-N 0 0 386.455 3.989 50 30 GHEARN COc1cc(-c2c3c(C)nn(-c4ccc(C)cc4)c3nc(N)c2C#N)ccc1O ZINC000020403684 210332390 /nfs/dbraw/zinc/33/23/90/210332390.db2.gz LMUCPVNWHCLVHK-UHFFFAOYSA-N 0 0 385.427 3.872 50 30 GHEARN CN1C/C(=C\c2ccc3nccnc3c2)C(=O)/C(=C/c2ccc3nccnc3c2)C1 ZINC000020115335 210317945 /nfs/dbraw/zinc/31/79/45/210317945.db2.gz UESORRWXMIYTOQ-XOBNHNQQSA-N 0 0 393.450 3.555 50 30 GHEARN COc1ccccc1-c1cc(-c2ccccc2)nc(SCC(N)=O)c1C#N ZINC000000752117 220458226 /nfs/dbraw/zinc/45/82/26/220458226.db2.gz OIAAKSNQUQKMRP-UHFFFAOYSA-N 0 0 375.453 3.873 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)COc3ncnc4ccccc43)sc2C1 ZINC000003266491 220617140 /nfs/dbraw/zinc/61/71/40/220617140.db2.gz GFQRAQKPEQPVPC-LBPRGKRZSA-N 0 0 378.457 3.705 50 30 GHEARN C=CCNC(=O)[C@@H](C)OC(=O)c1cccc2c1oc(-c1ccccc1)c(C)c2=O ZINC000007633053 221003374 /nfs/dbraw/zinc/00/33/74/221003374.db2.gz IDJFVVLAXMXQIU-OAHLLOKOSA-N 0 0 391.423 3.616 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccco2)c1 ZINC000005408836 533390944 /nfs/dbraw/zinc/39/09/44/533390944.db2.gz BWXXALLNWJRZTR-SFHVURJKSA-N 0 0 379.368 3.660 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N(C)C)cc2)ccc1OC(C)C ZINC000012743764 533470807 /nfs/dbraw/zinc/47/08/07/533470807.db2.gz FXBPNSLDGIVGLF-WUXMJOGZSA-N 0 0 397.471 3.846 50 30 GHEARN C=C(C)CN(CC)C(=O)Cn1cnc2cc(-c3ccc(OC)cc3)sc2c1=O ZINC000014199431 518595370 /nfs/dbraw/zinc/59/53/70/518595370.db2.gz OADKJFVMWFNQKN-UHFFFAOYSA-N 0 0 397.500 3.558 50 30 GHEARN C=CCN(Cc1ccccc1Cl)C(=O)Cn1nc(C)c2ccccc2c1=O ZINC000055243335 518785605 /nfs/dbraw/zinc/78/56/05/518785605.db2.gz PIOYJXBFIGJWCL-UHFFFAOYSA-N 0 0 381.863 3.573 50 30 GHEARN C=CCNC(=O)COC(=O)c1cc2c(C)nn(-c3cccc(Cl)c3)c2s1 ZINC000002651464 518893687 /nfs/dbraw/zinc/89/36/87/518893687.db2.gz IFVOXDLDGNWPBB-UHFFFAOYSA-N 0 0 389.864 3.508 50 30 GHEARN C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NC(C)C)cc1 ZINC000037558309 518902628 /nfs/dbraw/zinc/90/26/28/518902628.db2.gz QCMOBVJFTFXWGL-UHFFFAOYSA-N 0 0 379.504 3.964 50 30 GHEARN C=CCO[C@H](C)C(=O)Nc1ccccc1[C@@H](NC(=O)[C@@H](C)OCC=C)C(C)C ZINC000095443743 519000078 /nfs/dbraw/zinc/00/00/78/519000078.db2.gz BOLLVIMQUOHYLV-HLIPFELVSA-N 0 0 388.508 3.621 50 30 GHEARN C=CCOc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000032573578 519017077 /nfs/dbraw/zinc/01/70/77/519017077.db2.gz BUPPVFISBTYARZ-ODLFYWEKSA-N 0 0 385.272 3.871 50 30 GHEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC=C)[C@H]2c2ccc(O)cc2)cc1 ZINC000016741323 519018912 /nfs/dbraw/zinc/01/89/12/519018912.db2.gz ADKLZSLQSLHJRY-FQEVSTJZSA-N 0 0 391.423 3.721 50 30 GHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(Cn2c(C)nc3ccccc32)n[nH]1 ZINC000012302627 519106447 /nfs/dbraw/zinc/10/64/47/519106447.db2.gz FPCKMQGPQOIIKH-CRAIPNDOSA-N 0 0 375.476 3.851 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)NCc3ccccc3F)cs2)c1C ZINC000033320717 519123030 /nfs/dbraw/zinc/12/30/30/519123030.db2.gz SHWLFWUBRGUMJM-UHFFFAOYSA-N 0 0 384.480 3.672 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccccn1 ZINC000006727207 519207446 /nfs/dbraw/zinc/20/74/46/519207446.db2.gz CTCDNDNXBULQEI-UHFFFAOYSA-N 0 0 399.907 3.588 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccncc1 ZINC000002369004 519217243 /nfs/dbraw/zinc/21/72/43/519217243.db2.gz ZBADYKSRFBEICW-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(OC)cc1OC ZINC000100909573 519260720 /nfs/dbraw/zinc/26/07/20/519260720.db2.gz FWNNOUQRJRIXBF-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c(OC)c1 ZINC000098050610 520060725 /nfs/dbraw/zinc/06/07/25/520060725.db2.gz YTRRORZDBYNXAN-SFHVURJKSA-N 0 0 376.453 3.542 50 30 GHEARN CCOC(=O)c1c(C)oc2c1/C(=C/NC[C@H]1CCCO1)C(=O)c1ccccc1-2 ZINC000100429793 521400181 /nfs/dbraw/zinc/40/01/81/521400181.db2.gz NSZUXCORWBQNJQ-MTOJCTJASA-N 0 0 381.428 3.738 50 30 GHEARN COc1cc(/C=N/n2c(SC)nnc2-c2ccco2)ccc1OC(F)F ZINC000036611495 522002251 /nfs/dbraw/zinc/00/22/51/522002251.db2.gz QBPCAJRMYTWWPE-DJKKODMXSA-N 0 0 380.376 3.752 50 30 GHEARN COc1ccc(-c2nnc(S/C(=N/Nc3cccc(C)c3)C(C)=O)n2C)cc1 ZINC000001248760 523258004 /nfs/dbraw/zinc/25/80/04/523258004.db2.gz PMNDTVGNWQQACT-FCDQGJHFSA-N 0 0 395.488 3.906 50 30 GHEARN COc1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1Br ZINC000005016717 523448168 /nfs/dbraw/zinc/44/81/68/523448168.db2.gz XEQPXPHEBIFCLK-VXLYETTFSA-N 0 0 384.237 3.756 50 30 GHEARN Cc1cccc(C)c1/N=C1\NC(=O)/C(=C/c2ccc(-n3cncn3)c(F)c2)S1 ZINC000058407804 524244865 /nfs/dbraw/zinc/24/48/65/524244865.db2.gz TYJPAAWDMLSXBH-MFOYZWKCSA-N 0 0 393.447 3.915 50 30 GHEARN Cc1c(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)sc2cccc(F)c12 ZINC000010683124 525670603 /nfs/dbraw/zinc/67/06/03/525670603.db2.gz KNRUMNPFGXCBQQ-HXPMCKFVSA-N 0 0 376.453 3.949 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2)c1 ZINC000102804533 525760818 /nfs/dbraw/zinc/76/08/18/525760818.db2.gz LFTKMTBXPRVOMS-NHFXJNLRSA-N 0 0 386.407 3.717 50 30 GHEARN CSCc1nnc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)o1 ZINC000029916879 525765150 /nfs/dbraw/zinc/76/51/50/525765150.db2.gz VLVCQRMBLHDTDV-DHDCSXOGSA-N 0 0 375.519 3.905 50 30 GHEARN Cc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000032575575 525789832 /nfs/dbraw/zinc/78/98/32/525789832.db2.gz LEMOSRKVTKTGON-UCQKPKSFSA-N 0 0 396.516 3.995 50 30 GHEARN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000004803803 525933302 /nfs/dbraw/zinc/93/33/02/525933302.db2.gz YQQIPQMOQCTYDP-VIFPVBQESA-N 0 0 398.202 3.533 50 30 GHEARN O=C(OCC#Cc1ccccc1)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O ZINC000095373432 526415677 /nfs/dbraw/zinc/41/56/77/526415677.db2.gz MMKCDIGKDNYFIX-INIZCTEOSA-N 0 0 388.250 3.941 50 30 GHEARN N#Cc1cccc(C(=O)N2CCc3[nH]nc(COc4cccc(Cl)c4)c3C2)c1 ZINC000023153504 526697706 /nfs/dbraw/zinc/69/77/06/526697706.db2.gz BTNBXKLCGNZINJ-UHFFFAOYSA-N 0 0 392.846 3.712 50 30 GHEARN N=C(NOC(=O)c1ccccc1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000004832822 526810708 /nfs/dbraw/zinc/81/07/08/526810708.db2.gz YSFODPHYIMJJEA-UHFFFAOYSA-N 0 0 389.411 3.857 50 30 GHEARN O=C1Nc2cc3c(cc2C1=NNc1ccccc1C(F)(F)F)OCCCO3 ZINC000017372095 527087871 /nfs/dbraw/zinc/08/78/71/527087871.db2.gz QCNOJNPABIXKRD-UHFFFAOYSA-N 0 0 377.322 3.635 50 30 GHEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(F)cc1 ZINC000004736233 527335393 /nfs/dbraw/zinc/33/53/93/527335393.db2.gz IETQSVQLZYFALX-UHFFFAOYSA-N 0 0 396.491 3.721 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2SCC#N)nnc1C1CC1 ZINC000021177219 527337068 /nfs/dbraw/zinc/33/70/68/527337068.db2.gz BDIJLWJTFJXQRB-UHFFFAOYSA-N 0 0 385.518 3.688 50 30 GHEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc2ccccc2s1 ZINC000036441015 527369153 /nfs/dbraw/zinc/36/91/53/527369153.db2.gz HLTMJTXQJWPLHW-UHFFFAOYSA-N 0 0 399.497 3.624 50 30 GHEARN O=c1oc2ccccc2cc1-c1csc(N=NCc2ccc([N+](=O)[O-])cc2)n1 ZINC000004791686 527499838 /nfs/dbraw/zinc/49/98/38/527499838.db2.gz NZRHBPFXGMWXIU-KEBDBYFISA-N 0 0 392.396 3.693 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(F)c1)Nc1ccccc1 ZINC000032973492 527622022 /nfs/dbraw/zinc/62/20/22/527622022.db2.gz WTVJOCWJOYEDTH-UHFFFAOYSA-N 0 0 393.466 3.617 50 30 GHEARN O=C(/C=C\c1ccc(Br)cc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000096920172 527654883 /nfs/dbraw/zinc/65/48/83/527654883.db2.gz APVIERPPINFMHT-DJWKRKHSSA-N 0 0 376.181 3.815 50 30 GHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cc(F)cc(F)c2)c1 ZINC000046126919 570210226 /nfs/dbraw/zinc/21/02/26/570210226.db2.gz ZPXZNJWVIQAQBA-UHFFFAOYSA-N 0 0 396.397 3.767 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(C)cc2C)c1 ZINC000046130058 570211304 /nfs/dbraw/zinc/21/13/04/570211304.db2.gz VZXOIJRECGQFKK-IBGZPJMESA-N 0 0 381.476 3.689 50 30 GHEARN C=CCN(CC=C)C(=O)COc1cc(=O)c2c(O)cc(-c3ccccc3)oc-2c1 ZINC000013681863 570242311 /nfs/dbraw/zinc/24/23/11/570242311.db2.gz AQDGHIMDONRHIB-UHFFFAOYSA-N 0 0 391.423 3.745 50 30 biogenic GHEARN COc1cc(Cl)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000001127025 570244548 /nfs/dbraw/zinc/24/45/48/570244548.db2.gz PKMQOLYFOZLFNR-LJQANCHMSA-N 0 0 386.835 3.711 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cnccn1 ZINC000002422221 570253210 /nfs/dbraw/zinc/25/32/10/570253210.db2.gz PRHVKYFQVJJNDR-UHFFFAOYSA-N 0 0 394.504 3.577 50 30 GHEARN C=CCNC(=O)c1ccc([C@@H]2CN(Cc3ccccc3)C(=O)c3ccccc32)o1 ZINC000334163654 570309297 /nfs/dbraw/zinc/30/92/97/570309297.db2.gz ZVTKCCKQAJYCFP-HXUWFJFHSA-N 0 0 386.451 3.983 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1nc(-c2cccs2)no1 ZINC000023329026 570311390 /nfs/dbraw/zinc/31/13/90/570311390.db2.gz IOONGCLYLGYKJG-UHFFFAOYSA-N 0 0 380.385 3.719 50 30 GHEARN COc1ccc(Nc2nnc(SCC(=O)Nc3cccc(C#N)c3)s2)cc1 ZINC000004838919 570312498 /nfs/dbraw/zinc/31/24/98/570312498.db2.gz IEWTYDNIVDPASS-UHFFFAOYSA-N 0 0 397.485 3.893 50 30 GHEARN COc1ccc(-n2cc(CNc3ccc(C#N)cc3Br)nn2)cc1 ZINC000120070115 570316316 /nfs/dbraw/zinc/31/63/16/570316316.db2.gz MTMDNCNAUJDZMS-UHFFFAOYSA-N 0 0 384.237 3.522 50 30 GHEARN COc1cc(-c2cc(C(=O)NCCC#N)c3ccccc3n2)cc(OC)c1OC ZINC000023333109 570320765 /nfs/dbraw/zinc/32/07/65/570320765.db2.gz BBVVXTOOOYBEGX-UHFFFAOYSA-N 0 0 391.427 3.571 50 30 GHEARN COc1cc(/C=N/c2ccc(I)cc2)ccc1OC(C)=O ZINC000003191860 570331938 /nfs/dbraw/zinc/33/19/38/570331938.db2.gz BJJZUNBGNPYDHK-VCHYOVAHSA-N 0 0 395.196 3.976 50 30 GHEARN COCc1cc(C)nc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)c1C#N ZINC000004865992 570349840 /nfs/dbraw/zinc/34/98/40/570349840.db2.gz PLYMLEDYLXUWQE-UHFFFAOYSA-N 0 0 385.533 3.585 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2ccccc2OC(F)F)c1C#N ZINC000004865914 570349841 /nfs/dbraw/zinc/34/98/41/570349841.db2.gz CHNURVPNSHSWDW-UHFFFAOYSA-N 0 0 393.415 3.740 50 30 GHEARN CC(=CC(=O)c1ccccc1)NCCNc1c(F)c(F)c(CO)c(F)c1F ZINC000004939796 570376308 /nfs/dbraw/zinc/37/63/08/570376308.db2.gz BRHDXMIVGXPVQF-LUAWRHEFSA-N 0 0 382.357 3.524 50 30 GHEARN COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C#N)cc3)s2)cc1 ZINC000006320107 570378538 /nfs/dbraw/zinc/37/85/38/570378538.db2.gz QEMOXTBCDFZZLF-UHFFFAOYSA-N 0 0 397.485 3.893 50 30 GHEARN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cccc(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000004865753 570413646 /nfs/dbraw/zinc/41/36/46/570413646.db2.gz LNKGIOGBYYJFHT-OHHAYCLSSA-N 0 0 394.430 3.618 50 30 GHEARN C=C(C)CN(CC)c1nc(N)c(C#N)c([C@@H](C#N)Cc2ccc(C)cc2)c1C#N ZINC000025540484 570415651 /nfs/dbraw/zinc/41/56/51/570415651.db2.gz QWQWVBKQXFJIQF-GOSISDBHSA-N 0 0 384.487 3.968 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)c1C#N ZINC000026985621 570430593 /nfs/dbraw/zinc/43/05/93/570430593.db2.gz HAWLMNHOAIGZHW-ZDUSSCGKSA-N 0 0 389.521 3.743 50 30 GHEARN COc1cc(CN=Nc2oc(-c3ccc(F)cc3)nc2C#N)cc(OC)c1OC ZINC000011916147 570447243 /nfs/dbraw/zinc/44/72/43/570447243.db2.gz VLVMXDZASRYMGH-FOKLQQMPSA-N 0 0 396.378 3.824 50 30 GHEARN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)s1 ZINC000005818717 570458295 /nfs/dbraw/zinc/45/82/95/570458295.db2.gz NDORBBLSAHHVSA-MRXNPFEDSA-N 0 0 377.425 3.629 50 30 GHEARN COc1cccc(C2N=NC(=S)N2N=Cc2ccc(Br)s2)c1 ZINC000006007353 570464373 /nfs/dbraw/zinc/46/43/73/570464373.db2.gz QUJWECLFFPMCDE-LZYBPNLTSA-N 0 0 395.307 3.949 50 30 GHEARN COc1cc(C=NNC(N)=S)cc(Cl)c1OCc1ccccc1Cl ZINC000252624078 570479294 /nfs/dbraw/zinc/47/92/94/570479294.db2.gz PFQLVSDEENVTET-UHFFFAOYSA-N 0 0 384.288 3.748 50 30 GHEARN Cc1ccc(C[C@@H](C#N)Sc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 ZINC000006589285 570485823 /nfs/dbraw/zinc/48/58/23/570485823.db2.gz IRBADADCQQYSON-QFBILLFUSA-N 0 0 392.484 3.863 50 30 GHEARN COc1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c([N+](=O)[O-])c1 ZINC000005172671 570491919 /nfs/dbraw/zinc/49/19/19/570491919.db2.gz QQYWDCXUXQKZDK-UHFFFAOYSA-N 0 0 386.433 3.526 50 30 GHEARN COc1ccc(/C(C)=N\N=C2\NC(=O)[C@@H](Cc3ccc(Cl)cc3)S2)cc1 ZINC000006944531 570499359 /nfs/dbraw/zinc/49/93/59/570499359.db2.gz UPZUALYCABJPEP-MTEVNVADSA-N 0 0 387.892 3.903 50 30 GHEARN O=[N+]([O-])c1ccc(Cl)c(C=NN2C(=S)N=NC2c2ccc(F)cc2)c1 ZINC000005763678 570500738 /nfs/dbraw/zinc/50/07/38/570500738.db2.gz NSIAPQDSOAGHSY-QGMBQPNBSA-N 0 0 377.788 3.817 50 30 GHEARN COC(=O)c1cccc2[nH]cc(C[C@H](C#N)C(=O)NCc3ccccc3Cl)c21 ZINC000061718967 570501768 /nfs/dbraw/zinc/50/17/68/570501768.db2.gz PYKOJVAPDYAGOA-CQSZACIVSA-N 0 0 395.846 3.607 50 30 GHEARN C[C@H](C#N)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000072307607 570525872 /nfs/dbraw/zinc/52/58/72/570525872.db2.gz WHQCJYYIEFGTMO-LLVKDONJSA-N 0 0 394.840 3.621 50 30 GHEARN C=CCn1c(SCCCCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008398584 570531095 /nfs/dbraw/zinc/53/10/95/570531095.db2.gz UJHAGSWMSSGQSA-UHFFFAOYSA-N 0 0 378.542 3.842 50 30 GHEARN CNC(=S)NN=Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000008855167 570542260 /nfs/dbraw/zinc/54/22/60/570542260.db2.gz REHMQQADKYVDHV-VXLYETTFSA-N 0 0 378.295 3.867 50 30 GHEARN C=CCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)C1CC1 ZINC000036115009 570544118 /nfs/dbraw/zinc/54/41/18/570544118.db2.gz DMJYFTOHMBQQOZ-UHFFFAOYSA-N 0 0 388.489 3.664 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009007479 570546441 /nfs/dbraw/zinc/54/64/41/570546441.db2.gz ZMRRRNBLMWKKNG-HNNXBMFYSA-N 0 0 396.226 3.811 50 30 GHEARN C[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)NC1(C#N)CCCCC1 ZINC000005301854 570549790 /nfs/dbraw/zinc/54/97/90/570549790.db2.gz YWOMABOCJZUVLY-LBPRGKRZSA-N 0 0 396.896 3.639 50 30 GHEARN CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 ZINC000009483327 570558874 /nfs/dbraw/zinc/55/88/74/570558874.db2.gz AVQRHMCMOGSKBO-OAQYLSRUSA-N 0 0 379.460 3.642 50 30 GHEARN CC(=O)C1=C(C)Oc2ncn3nc(Cc4ccccc4)nc3c2[C@@H]1c1ccco1 ZINC000005349127 570562857 /nfs/dbraw/zinc/56/28/57/570562857.db2.gz ZCBRYRARSRDUFN-LJQANCHMSA-N 0 0 386.411 3.695 50 30 GHEARN COCCn1c(SCc2cccc(C#N)c2)nc2sc3c(c2c1=O)CCC3 ZINC000005430053 570592204 /nfs/dbraw/zinc/59/22/04/570592204.db2.gz HRLCBOLZBJWBLQ-UHFFFAOYSA-N 0 0 397.525 3.757 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005446205 570595411 /nfs/dbraw/zinc/59/54/11/570595411.db2.gz UFHQUTZAFKAWGH-UYAOXDASSA-N 0 0 395.430 3.891 50 30 GHEARN C/N=C1/S/C(=C/c2cccn2-c2cccc(Br)c2)C(=O)N1C ZINC000005789230 570690429 /nfs/dbraw/zinc/69/04/29/570690429.db2.gz IVOHQDYMSYDGOA-WVTXTPTHSA-N 0 0 376.279 3.772 50 30 GHEARN COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1 ZINC000000884788 570704696 /nfs/dbraw/zinc/70/46/96/570704696.db2.gz BXMZODDMPYZYTR-UHFFFAOYSA-N 0 0 377.469 3.832 50 30 GHEARN N#CCCN(C(=O)CN1CCC[C@@H]1Cc1ccc(F)cc1)c1ccccc1F ZINC000058015422 570707342 /nfs/dbraw/zinc/70/73/42/570707342.db2.gz ZGTOJAQXPZRREJ-LJQANCHMSA-N 0 0 383.442 3.919 50 30 GHEARN O=C(Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000096602708 570775203 /nfs/dbraw/zinc/77/52/03/570775203.db2.gz IAKFVTWRRJQVIB-UHFFFAOYSA-N 0 0 379.144 3.924 50 30 GHEARN C#Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000023010303 570800445 /nfs/dbraw/zinc/80/04/45/570800445.db2.gz RYGSUJGMVBVWTM-IOFSEFHDSA-N 0 0 376.500 3.814 50 30 GHEARN O=C(NCC#Cc1ccccc1)NCc1ccc(COCC(F)(F)F)cc1 ZINC000032802827 570821458 /nfs/dbraw/zinc/82/14/58/570821458.db2.gz ANNBGEUCYKUTDP-UHFFFAOYSA-N 0 0 376.378 3.616 50 30 GHEARN N#Cc1ccccc1OC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O ZINC000007310297 570828292 /nfs/dbraw/zinc/82/82/92/570828292.db2.gz YIOJWFFFYGEEFE-UHFFFAOYSA-N 0 0 384.391 3.693 50 30 GHEARN N#Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)c1 ZINC000004707772 570842889 /nfs/dbraw/zinc/84/28/89/570842889.db2.gz RGRCISYVIDYKQZ-UHFFFAOYSA-N 0 0 375.457 3.700 50 30 GHEARN Cc1ccc(N2C(=O)C(C)(C)[C@@H](N3CCOCC3)/C2=N\C2CCCCC2)cc1 ZINC000102221751 570844139 /nfs/dbraw/zinc/84/41/39/570844139.db2.gz XXORYIQESSFJTC-WBCOUHNMSA-N 0 0 383.536 3.800 50 30 GHEARN CCNC(=O)N1CCc2ccc(NC(=O)N[C@H](CC#N)c3ccccc3)cc21 ZINC000170600065 570858689 /nfs/dbraw/zinc/85/86/89/570858689.db2.gz UCUMHEIBYIBBSK-GOSISDBHSA-N 0 0 377.448 3.555 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000104248970 570899074 /nfs/dbraw/zinc/89/90/74/570899074.db2.gz AKEXBZLHASRRLX-HVESIFNPSA-N 0 0 391.452 3.781 50 30 GHEARN CCOC(=O)C(N=Nc1ccccc1OC)C(=O)CSc1ccc(C)cc1 ZINC000015636968 570900018 /nfs/dbraw/zinc/90/00/18/570900018.db2.gz YCXOJYAMFZRHKM-ZBJSNUHESA-N 0 0 386.473 3.696 50 30 GHEARN CCS(=O)(=O)c1ccccc1C(=O)Nc1nc(-c2ccc(C#N)cc2)cs1 ZINC000004585739 570918882 /nfs/dbraw/zinc/91/88/82/570918882.db2.gz FMIMOVVLMHJDGH-UHFFFAOYSA-N 0 0 397.481 3.728 50 30 GHEARN CCS(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 ZINC000004585887 570919351 /nfs/dbraw/zinc/91/93/51/570919351.db2.gz CNDPPADDRIZQHB-UHFFFAOYSA-N 0 0 388.514 3.935 50 30 GHEARN COCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=Nc1ccccc1 ZINC000252588856 570997555 /nfs/dbraw/zinc/99/75/55/570997555.db2.gz AFEZZAWPSXSXTJ-QTQSSRPMSA-N 0 0 398.484 3.954 50 30 GHEARN Cc1ccc(C(=O)N/C(=N/c2ccc(F)cc2)NCc2ccncc2)cc1F ZINC000045940071 571001380 /nfs/dbraw/zinc/00/13/80/571001380.db2.gz NNRLINYZSKICIC-UHFFFAOYSA-N 0 0 380.398 3.876 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019638028 571022291 /nfs/dbraw/zinc/02/22/91/571022291.db2.gz VDEPIZDFXCXMCI-LJQANCHMSA-N 0 0 385.460 3.623 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nccs1 ZINC000004842733 571042707 /nfs/dbraw/zinc/04/27/07/571042707.db2.gz UYIAKSKNXMCRRO-ZDUSSCGKSA-N 0 0 385.518 3.631 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)Nc2cccc(-c3cnn(C)c3)n2)cc1OC ZINC000078985951 841087885 /nfs/dbraw/zinc/08/78/85/841087885.db2.gz JNZSBICJIQIEPH-PKNBQFBNSA-N 0 0 390.443 3.707 50 30 GHEARN N#Cc1ccccc1-c1ccc(CN2C(=O)Nc3ccccc3S2(=O)=O)cc1 ZINC000079020061 842530373 /nfs/dbraw/zinc/53/03/73/842530373.db2.gz NWIQCSMSUKSDLV-UHFFFAOYSA-N 0 0 389.436 3.962 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 ZINC000002644715 861461124 /nfs/dbraw/zinc/46/11/24/861461124.db2.gz HWAZTTXZRGCJRZ-FQEVSTJZSA-N 0 0 395.488 3.674 50 30 GHEARN Cc1nn(C)c(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Br ZINC000002782122 861615666 /nfs/dbraw/zinc/61/56/66/861615666.db2.gz VOFGMAGNUHWGCJ-MRVPVSSYSA-N 0 0 393.310 3.801 50 30 GHEARN C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(C(=O)c3ccco3)CC2)c1 ZINC000003212024 862255955 /nfs/dbraw/zinc/25/59/55/862255955.db2.gz XYVXKFPUBOQIIV-UHFFFAOYSA-N 0 0 381.476 3.715 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)Cc2ccsc2)c1C#N ZINC000007927140 856142555 /nfs/dbraw/zinc/14/25/55/856142555.db2.gz GGGVOFQFWFNIPQ-UHFFFAOYSA-N 0 0 382.489 3.750 50 30 GHEARN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1cccc(Cl)c1 ZINC000002365166 856777849 /nfs/dbraw/zinc/77/78/49/856777849.db2.gz ITBOVSZBQYWSAI-AWEZNQCLSA-N 0 0 378.240 3.975 50 30 GHEARN C[C@H]1CN(S(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc21 ZINC000153974895 856919459 /nfs/dbraw/zinc/91/94/59/856919459.db2.gz IKQJHIGAROWPGK-NSHDSACASA-N 0 0 377.263 3.633 50 30 GHEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000002375222 857050557 /nfs/dbraw/zinc/05/05/57/857050557.db2.gz LBRBZPLTNHPZMG-IXDOHACOSA-N 0 0 379.508 3.636 50 30 GHEARN Cc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2cc(Br)ccc2O)c1=O ZINC000002448323 859453709 /nfs/dbraw/zinc/45/37/09/859453709.db2.gz YPDXDFHTMXHTRO-ODCIPOBUSA-N 0 0 397.232 3.537 50 30 GHEARN O=C(COc1ccc(Oc2ccccn2)cc1)NCc1noc(C(F)(F)F)n1 ZINC000328594578 860183360 /nfs/dbraw/zinc/18/33/60/860183360.db2.gz VQHNRELCKYSDBB-UHFFFAOYSA-N 0 0 394.309 3.811 50 30 GHEARN CC(C)c1cc(NCCCN2CCOCC2)n2c3ccccc3nc2c1C#N ZINC000019682084 860316228 /nfs/dbraw/zinc/31/62/28/860316228.db2.gz YXCNPUIUUCJKHL-UHFFFAOYSA-N 0 0 377.492 3.617 50 30 GHEARN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(C)CC2)n1 ZINC000019820351 860386329 /nfs/dbraw/zinc/38/63/29/860386329.db2.gz BVJBRZDGDUEPTG-UHFFFAOYSA-N 0 0 381.549 3.786 50 30 GHEARN N#C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 ZINC000596736956 864451502 /nfs/dbraw/zinc/45/15/02/864451502.db2.gz UKQAPWIMQPLRFT-LPHOPBHVSA-N 0 0 397.500 3.864 50 30 GHEARN Cc1ccc(C(=O)Oc2cccc(C=NNS(=O)(=O)c3ccccc3)c2)cc1 ZINC000252642522 867053226 /nfs/dbraw/zinc/05/32/26/867053226.db2.gz ZMUGRBGQUAXRFG-UHFFFAOYSA-N 0 0 394.452 3.527 50 30 GHEARN COc1ccc(C=NN2C(=O)/C(=C\c3ccccc3OC)SC2=S)cc1 ZINC000252626553 882198987 /nfs/dbraw/zinc/19/89/87/882198987.db2.gz RBCXMCMXZFGMET-LOLFMQHDSA-N 0 0 384.482 3.939 50 30 GHEARN CC(C)CCc1nnc(NC(=O)NC2(c3ccc(C#N)cc3)CCOCC2)s1 ZINC000599803045 872273077 /nfs/dbraw/zinc/27/30/77/872273077.db2.gz AQJULTBGYWFWNJ-UHFFFAOYSA-N 0 0 399.520 3.826 50 30 GHEARN C=CCN(Cc1ccc(Br)s1)C(=O)COc1ccc(C#N)cc1 ZINC000007890354 879901113 /nfs/dbraw/zinc/90/11/13/879901113.db2.gz IHXWKLIYYKJEDT-UHFFFAOYSA-N 0 0 391.290 3.976 50 30 GHEARN N#Cc1c(N)nc(SCC(=O)Oc2ccccc2)c(C#N)c1-c1ccccc1 ZINC000020079609 891803907 /nfs/dbraw/zinc/80/39/07/891803907.db2.gz ZYKFDCKXWYVISD-UHFFFAOYSA-N 0 0 386.436 3.772 50 30 GHEARN CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(Cl)cn1 ZINC000096563936 914761651 /nfs/dbraw/zinc/76/16/51/914761651.db2.gz KOCQUXJSJPHCJG-UHFFFAOYSA-N 0 0 378.656 3.792 50 30 GHEARN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1)c1ccccc1 ZINC000104308206 904570108 /nfs/dbraw/zinc/57/01/08/904570108.db2.gz ZWBVBDHBDTZYOE-IGTQYIEMSA-N 0 0 399.516 3.632 50 30 GHEARN COc1ccccc1CN(CCc1ccc(F)cc1)C(=O)c1cc(C#N)cn1C ZINC000952989082 904674618 /nfs/dbraw/zinc/67/46/18/904674618.db2.gz UNIUXXJPOOTASU-UHFFFAOYSA-N 0 0 391.446 3.930 50 30 GHEARN N#CC1(C(=O)Nc2ccc3[nH]c(Cc4ccc(F)cc4)nc3c2)CCOCC1 ZINC000864096732 907565573 /nfs/dbraw/zinc/56/55/73/907565573.db2.gz DFFOKSSRSKPSHE-UHFFFAOYSA-N 0 0 378.407 3.552 50 30 GHEARN Cc1cc(/C=C\C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1C1CC1 ZINC000096871286 915118810 /nfs/dbraw/zinc/11/88/10/915118810.db2.gz OWCAXLYZCXCYJL-YFHOEESVSA-N 0 0 388.515 3.669 50 30 GHEARN CCOC(=O)N1C/C(=C/c2cccc(C#N)c2)C(=O)/C(=C\c2cccc(C#N)c2)C1 ZINC000096939562 915226903 /nfs/dbraw/zinc/22/69/03/915226903.db2.gz GRMGPRGEKXQNCP-IINORCHSSA-N 0 0 397.434 3.938 50 30 GHEARN C(=NNC1=NCCCCC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000252679542 915425817 /nfs/dbraw/zinc/42/58/17/915425817.db2.gz NYVVCGLVMJILRF-YFDNODEXSA-N 0 0 378.520 3.998 50 30 GHEARN C=CCNC(=S)N=C1N=C2C=CC(Br)=CN2Cc2ccccc21 ZINC000254398510 916656253 /nfs/dbraw/zinc/65/62/53/916656253.db2.gz DXKZYWMYHDMPTE-UHFFFAOYSA-N 0 0 387.306 3.514 50 30 GHEARN Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2)c1C=NN1CCN(C)CC1 ZINC000254823296 917060975 /nfs/dbraw/zinc/06/09/75/917060975.db2.gz DAXHLMSQWDWKBL-UHFFFAOYSA-N 0 0 393.466 3.693 50 30 GHEARN Cc1cccc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)c1[N+](=O)[O-] ZINC000036090908 934676454 /nfs/dbraw/zinc/67/64/54/934676454.db2.gz ATDGNXJAEJAUMA-XDHOZWIPSA-N 0 0 394.427 3.941 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC(CC(C)C)c2ccccc2)nc1 ZINC000254746296 1021186647 /nfs/dbraw/zinc/18/66/47/1021186647.db2.gz PMHLMYPQRSOBOI-UHFFFAOYSA-N 0 0 388.537 3.974 50 30 GHEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1[C@@H](C)c1ccccc1 ZINC000007384742 230856191 /nfs/dbraw/zinc/85/61/91/230856191.db2.gz XNTGPLYGYPMDIE-KRWDZBQOSA-N 0 0 388.471 3.642 50 30 GHEARN N#Cc1cccc(COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012783518 230881522 /nfs/dbraw/zinc/88/15/22/230881522.db2.gz DXKRCJLFUFNHSC-PQCJFMQRSA-N 0 0 392.499 3.809 50 30 GHEARN C[C@H]1CCC[C@](C#N)(NC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1 ZINC000170629594 231028166 /nfs/dbraw/zinc/02/81/66/231028166.db2.gz DQFCDSFMHQJUJW-GTNSWQLSSA-N 0 0 378.354 3.958 50 30 GHEARN CC(=O)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1 ZINC000001032005 212207458 /nfs/dbraw/zinc/20/74/58/212207458.db2.gz SHBWAHOXSIWEDX-UHFFFAOYSA-N 0 0 379.363 3.905 50 30 GHEARN COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(F)cc1 ZINC000001010104 212204572 /nfs/dbraw/zinc/20/45/72/212204572.db2.gz XKTPRPYCGZPPHS-HNAYVOBHSA-N 0 0 393.414 3.684 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(O)c1 ZINC000000861512 212190251 /nfs/dbraw/zinc/19/02/51/212190251.db2.gz VFRXBCYJTPBJHI-VGOFRKELSA-N 0 0 389.451 3.927 50 30 GHEARN CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1 ZINC000000662506 212171463 /nfs/dbraw/zinc/17/14/63/212171463.db2.gz RGJUWTGMWNLJRG-INIZCTEOSA-N 0 0 391.414 3.844 50 30 GHEARN COc1ccc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)cc1OC ZINC000000663338 212170470 /nfs/dbraw/zinc/17/04/70/212170470.db2.gz KPCADSOAJCJWRB-UHFFFAOYSA-N 0 0 397.500 3.970 50 30 GHEARN C[C@H]1CCc2nc(S[C@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1 ZINC000000688305 212175674 /nfs/dbraw/zinc/17/56/74/212175674.db2.gz AFKSUMBFJPLSIY-UGSOOPFHSA-N 0 0 377.469 3.502 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1COCc1ccccc1 ZINC000000628787 212165995 /nfs/dbraw/zinc/16/59/95/212165995.db2.gz WKNFHHLMTDALJF-QGZVFWFLSA-N 0 0 383.488 3.903 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccs1 ZINC000000625956 212165566 /nfs/dbraw/zinc/16/55/66/212165566.db2.gz ARUASAPCMDUTAY-NHYWBVRUSA-N 0 0 375.471 3.567 50 30 GHEARN O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CC/C1=C\c1cnc(N2CCCC2)nc1 ZINC000097152286 212157836 /nfs/dbraw/zinc/15/78/36/212157836.db2.gz NIILLLQHEVOGNF-ODPUSEOTSA-N 0 0 376.416 3.815 50 30 GHEARN Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc1 ZINC000005340714 212146593 /nfs/dbraw/zinc/14/65/93/212146593.db2.gz QJXUPVDQFUVIIO-NDENLUEZSA-N 0 0 393.420 3.774 50 30 GHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)cc1OC)C2=O ZINC000006167238 212148112 /nfs/dbraw/zinc/14/81/12/212148112.db2.gz FPQPJVULYNCIEC-XTBHVRTMSA-N 0 0 398.411 3.569 50 30 biogenic GHEARN COC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O ZINC000002130030 212144347 /nfs/dbraw/zinc/14/43/47/212144347.db2.gz VBNURSGTDBAIQT-NLLJVSSUSA-N 0 0 378.380 3.562 50 30 biogenic GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccccc1Cl ZINC000002503492 212102609 /nfs/dbraw/zinc/10/26/09/212102609.db2.gz SVVYRHSQUUDCDZ-MRXNPFEDSA-N 0 0 376.865 3.719 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1cccnc1)N(C(C)=O)c1ccccc1-2 ZINC000002113914 212101905 /nfs/dbraw/zinc/10/19/05/212101905.db2.gz VGHHUCJSBOPGDJ-LJQANCHMSA-N 0 0 391.456 3.656 50 30 GHEARN O[C@](C#CCN1CCOCC1)(c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000020232769 212105549 /nfs/dbraw/zinc/10/55/49/212105549.db2.gz TWKJWGPTQKBEGM-HXUWFJFHSA-N 0 0 376.283 3.565 50 30 GHEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)CSc1ccc2nnc(C)n2n1 ZINC000012038683 212096941 /nfs/dbraw/zinc/09/69/41/212096941.db2.gz QNCQIKLZTJVDEC-IRXDYDNUSA-N 0 0 383.521 3.593 50 30 GHEARN C=CCN(C(=O)c1sc2nc3n(c(=O)c2c1C)CCCC3)c1ccccc1 ZINC000006841042 212082892 /nfs/dbraw/zinc/08/28/92/212082892.db2.gz UFRWMWLMNBFFQF-UHFFFAOYSA-N 0 0 379.485 3.936 50 30 GHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000006050387 212081268 /nfs/dbraw/zinc/08/12/68/212081268.db2.gz DUOQJCSRDIHELE-FQEVSTJZSA-N 0 0 394.496 3.788 50 30 GHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(Cl)cc4)c(=O)n3n2)cc1 ZINC000003649274 212077215 /nfs/dbraw/zinc/07/72/15/212077215.db2.gz WSBBSGZDMIPSGK-ATVHPVEESA-N 0 0 395.871 3.584 50 30 GHEARN COc1ccc(-c2csc(NC(=O)COc3ccc(C#N)cc3)n2)cc1OC ZINC000003355850 220633050 /nfs/dbraw/zinc/63/30/50/220633050.db2.gz LXLPBCCGGHDVNX-UHFFFAOYSA-N 0 0 395.440 3.716 50 30 GHEARN C[C@@H](C#N)Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 ZINC000003447681 220646647 /nfs/dbraw/zinc/64/66/47/220646647.db2.gz FKPZQBBDPUCXLY-JTQLQIEISA-N 0 0 390.262 3.804 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000005476047 220874193 /nfs/dbraw/zinc/87/41/93/220874193.db2.gz SGRBLLYRTVPNNU-SWLSCSKDSA-N 0 0 395.297 3.793 50 30 GHEARN COc1ccc([C@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)cc1 ZINC000040283530 533209494 /nfs/dbraw/zinc/20/94/94/533209494.db2.gz XHHXQOAZAOCSSC-KPZWWZAWSA-N 0 0 378.388 3.651 50 30 GHEARN COc1cc(C#N)ccc1O[C@@H](C)C(=O)Nc1cccc(Br)c1 ZINC000007858373 221015052 /nfs/dbraw/zinc/01/50/52/221015052.db2.gz VVAIGAPPXSHLPY-NSHDSACASA-N 0 0 375.222 3.735 50 30 GHEARN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1ccc(C#N)cc1 ZINC000007990814 221022255 /nfs/dbraw/zinc/02/22/55/221022255.db2.gz USYOERYLHUHEHD-UHFFFAOYSA-N 0 0 399.516 3.744 50 30 GHEARN N#Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000007973875 221016917 /nfs/dbraw/zinc/01/69/17/221016917.db2.gz VWBWZVWCTZLPCI-UHFFFAOYSA-N 0 0 396.402 3.817 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1ccc2ccccc2c1O)c1ccc(F)cc1 ZINC000010491344 221103872 /nfs/dbraw/zinc/10/38/72/221103872.db2.gz HMMVJCMTXATMBZ-UHFFFAOYSA-N 0 0 392.386 3.788 50 30 GHEARN COc1ccc(CNC(=O)CSc2nc(-c3ccco3)ccc2C#N)cc1 ZINC000012250992 221172826 /nfs/dbraw/zinc/17/28/26/221172826.db2.gz ARWKZLOOOGISLS-UHFFFAOYSA-N 0 0 379.441 3.630 50 30 GHEARN O=C1N/C(=N\N=C\c2cccs2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209031 221389866 /nfs/dbraw/zinc/38/98/66/221389866.db2.gz AOVCQZBXLKWORT-PCQWDSEFSA-N 0 0 383.420 3.931 50 30 GHEARN COc1cc([C@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)ccc1O ZINC000018197160 221389967 /nfs/dbraw/zinc/38/99/67/221389967.db2.gz ASEABEDBELASOP-NRFANRHFSA-N 0 0 381.428 3.983 50 30 GHEARN CO[C@H]1CCN(c2ccc(C(=O)N3CCC(C#N)(c4ccccc4)CC3)cc2)C1 ZINC000206768055 533253735 /nfs/dbraw/zinc/25/37/35/533253735.db2.gz LMXLQPKISBPJKD-QFIPXVFZSA-N 0 0 389.499 3.609 50 30 GHEARN COc1ccc2c(c1)NC1(CCN(C(=O)c3ccc(C#N)cc3)CC1)c1cccn1-2 ZINC000035399510 221821254 /nfs/dbraw/zinc/82/12/54/221821254.db2.gz TZRZFGDEZLWZQT-UHFFFAOYSA-N 0 0 398.466 3.915 50 30 biogenic GHEARN CSc1cccc(NC(=O)[C@@H](C)N2CCCN(c3ccccc3C#N)CC2)c1 ZINC000052801335 222007643 /nfs/dbraw/zinc/00/76/43/222007643.db2.gz UVFLIJHPRKQVQD-QGZVFWFLSA-N 0 0 394.544 3.819 50 30 GHEARN COCCCCN1C(=O)[C@@H](Oc2cc(C)cc(C)c2)[C@H]1c1ccc(C#N)cc1 ZINC000058085108 222039115 /nfs/dbraw/zinc/03/91/15/222039115.db2.gz QFPNHNQVGJWZAO-YADHBBJMSA-N 0 0 378.472 3.933 50 30 GHEARN C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1nc(-c2ccccc2)c[nH]1 ZINC000058159490 222041090 /nfs/dbraw/zinc/04/10/90/222041090.db2.gz BIPZBXLCYNCZAA-LBPRGKRZSA-N 0 0 386.864 3.641 50 30 GHEARN COc1cccc(-c2noc([C@@H]3CCCN3C(=O)Nc3cccc(C#N)c3)n2)c1 ZINC000064747524 222080800 /nfs/dbraw/zinc/08/08/00/222080800.db2.gz PVKUJAVGSPALMM-SFHVURJKSA-N 0 0 389.415 3.986 50 30 GHEARN COc1ccc(Cl)cc1NC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1 ZINC000096024975 222373388 /nfs/dbraw/zinc/37/33/88/222373388.db2.gz ZJINZVJDBRREHV-UHFFFAOYSA-N 0 0 386.839 3.691 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccncc1 ZINC000016788624 518641137 /nfs/dbraw/zinc/64/11/37/518641137.db2.gz BYPXRLXMOLTILL-UHFFFAOYSA-N 0 0 379.489 3.955 50 30 GHEARN C=CCN(C(=O)c1ccc(C)cc1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C ZINC000036004244 518737711 /nfs/dbraw/zinc/73/77/11/518737711.db2.gz OSIBDPKWZNLIRC-MRXNPFEDSA-N 0 0 382.460 3.626 50 30 GHEARN C=CCNC(=O)[C@H](C)OC(=O)c1cc2c(C)nn(Cc3ccc(C)cc3)c2s1 ZINC000007175320 518925510 /nfs/dbraw/zinc/92/55/10/518925510.db2.gz FBABNKIEZLYRJK-HNNXBMFYSA-N 0 0 397.500 3.610 50 30 GHEARN C=CCOc1ccc(CN(C)C(=O)c2ccc(CSc3nc[nH]n3)cc2)cc1 ZINC000009376790 519031971 /nfs/dbraw/zinc/03/19/71/519031971.db2.gz XRROPMYPQKWWDN-UHFFFAOYSA-N 0 0 394.500 3.934 50 30 GHEARN C=CCc1c(C)nn(-c2nc(CC(=O)NCc3ccc(F)cc3)cs2)c1C ZINC000033320720 519123003 /nfs/dbraw/zinc/12/30/03/519123003.db2.gz CIKHJSYHYDIFII-UHFFFAOYSA-N 0 0 384.480 3.672 50 30 GHEARN C=CCc1ccc(OCCCCn2c(CNC=O)nc3ccccc32)c(OC)c1 ZINC000009191674 519135234 /nfs/dbraw/zinc/13/52/34/519135234.db2.gz YIBBQIKSXGONED-UHFFFAOYSA-N 0 0 393.487 3.879 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000017857356 519191777 /nfs/dbraw/zinc/19/17/77/519191777.db2.gz FMTQTQUCZANTFW-UHFFFAOYSA-N 0 0 389.484 3.584 50 30 GHEARN C=CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccccc1O ZINC000009189719 519199693 /nfs/dbraw/zinc/19/96/93/519199693.db2.gz VNUHAJBATLPGLG-UHFFFAOYSA-N 0 0 380.473 3.592 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccco1 ZINC000002263389 519212135 /nfs/dbraw/zinc/21/21/35/519212135.db2.gz IGBXTPWQQQXHRW-UHFFFAOYSA-N 0 0 384.461 3.772 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1-c1ccccn1 ZINC000002264825 519216077 /nfs/dbraw/zinc/21/60/77/519216077.db2.gz ATOKQVRHDBTLFC-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1 ZINC000002337199 519217199 /nfs/dbraw/zinc/21/71/99/519217199.db2.gz JFZQGHOZTCVJCI-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1ccncc1 ZINC000010492064 519254976 /nfs/dbraw/zinc/25/49/76/519254976.db2.gz ACIUEVLTFIKQLB-OWCLPIDISA-N 0 0 385.537 3.796 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1cc2ccccc2oc1=O ZINC000100909721 519259614 /nfs/dbraw/zinc/25/96/14/519259614.db2.gz NPFCIGTVRJKGSW-DQRAZIAOSA-N 0 0 392.436 3.745 50 30 GHEARN C=CCn1c2cc3c(cc2sc1=NC(=O)c1ccc(C(C)=O)cc1)OCO3 ZINC000101035427 519261775 /nfs/dbraw/zinc/26/17/75/519261775.db2.gz TZHWZRFLWNLUPH-MRCUWXFGSA-N 0 0 380.425 3.561 50 30 GHEARN C=CCn1c2cc(OC)c(OC)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000101035601 519261783 /nfs/dbraw/zinc/26/17/83/519261783.db2.gz QIRJHLCRTPMYKM-XDOYNYLZSA-N 0 0 379.441 3.519 50 30 GHEARN C=CCn1c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c2c(=O)[nH]c1=S ZINC000020615600 519270671 /nfs/dbraw/zinc/27/06/71/519270671.db2.gz ANZGSDRVQBDQGV-UHFFFAOYSA-N 0 0 389.383 3.973 50 30 GHEARN CC(=O)N(C)c1ccc(N=C2C(=O)Nc3ccc(C)c(Br)c32)cc1 ZINC000018085905 519451112 /nfs/dbraw/zinc/45/11/12/519451112.db2.gz RLCXOQVSGRHRDB-UHFFFAOYSA-N 0 0 386.249 3.813 50 30 GHEARN CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000021759675 519687957 /nfs/dbraw/zinc/68/79/57/519687957.db2.gz CFIRFIZQDSPAPD-UOCRBVKVSA-N 0 0 397.519 3.614 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)ccc1OC ZINC000100071911 520059316 /nfs/dbraw/zinc/05/93/16/520059316.db2.gz VBWGEWAWXWJSEI-IBGZPJMESA-N 0 0 390.480 3.845 50 30 GHEARN CCCCCCCc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)o2)cc1 ZINC000100225425 520069726 /nfs/dbraw/zinc/06/97/26/520069726.db2.gz XIPWJVURLKPGIR-UHFFFAOYSA-N 0 0 394.475 3.658 50 30 GHEARN CC/N=C1/S/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC ZINC000033291748 520203902 /nfs/dbraw/zinc/20/39/02/520203902.db2.gz ZRPQOMJWXREVLG-LLPDMMGZSA-N 0 0 389.521 3.616 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000100257115 520257576 /nfs/dbraw/zinc/25/75/76/520257576.db2.gz SCPZAFBBQJVDAI-LBPRGKRZSA-N 0 0 381.259 3.711 50 30 GHEARN CCCOc1ccc(/C=C2/CS(=O)(=O)c3ccc(F)cc3C2=O)cc1OC ZINC000096765586 520321411 /nfs/dbraw/zinc/32/14/11/520321411.db2.gz GJEYEVHMIJUUPT-ZROIWOOFSA-N 0 0 390.432 3.677 50 30 GHEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1 ZINC000013161760 520877887 /nfs/dbraw/zinc/87/78/87/520877887.db2.gz PBUPUPXXCKZOTB-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN CCOc1ccc(NC2=C(C(=O)OC)C(=O)C(=Cc3ccc(O)cc3)S2)cc1 ZINC000036257665 521123940 /nfs/dbraw/zinc/12/39/40/521123940.db2.gz IRLDIMJIEGRXNY-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCOc1cccc(C=C2SC(Nc3ccccc3)=C(C(=O)OC)C2=O)c1O ZINC000036257373 521314350 /nfs/dbraw/zinc/31/43/50/521314350.db2.gz PWPJUGAEAALYAD-FOWTUZBSSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)c1[nH]c(C)c(C(=O)/C=C\c2ccc(N3CCOCC3)cc2)c1C ZINC000096843712 521357464 /nfs/dbraw/zinc/35/74/64/521357464.db2.gz NXOROGNAQPIECK-YFHOEESVSA-N 0 0 382.460 3.541 50 30 GHEARN N#CC1(c2ccccc2)CCN(C(=O)c2ccc(O[C@H]3CCSC3)nc2)CC1 ZINC000225717106 534577307 /nfs/dbraw/zinc/57/73/07/534577307.db2.gz MRTJXGFSITZZKL-IBGZPJMESA-N 0 0 393.512 3.663 50 30 GHEARN COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(OC)c1OC ZINC000007350091 521939899 /nfs/dbraw/zinc/93/98/99/521939899.db2.gz RFGNQRAXNKHFJP-MDZDMXLPSA-N 0 0 381.428 3.735 50 30 GHEARN COc1cc(/C=N/NC(N)=S)ccc1OCCSc1ccc(Cl)cc1 ZINC000002971109 521990741 /nfs/dbraw/zinc/99/07/41/521990741.db2.gz XCURJIUCLVRVMH-RGVLZGJSSA-N 0 0 395.937 3.687 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cccc(O)c2)C1=O ZINC000036257227 522896886 /nfs/dbraw/zinc/89/68/86/522896886.db2.gz UWCKRONGNYTVMK-LFIBNONCSA-N 0 0 383.425 3.554 50 30 GHEARN COc1ccc(-c2nc(NC(=O)Cc3c[nH]c4ccccc34)n[nH]2)c(OC)c1 ZINC000058232130 523172155 /nfs/dbraw/zinc/17/21/55/523172155.db2.gz CLCFQXAOIOJAGS-UHFFFAOYSA-N 0 0 377.404 3.801 50 30 GHEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000017081527 523179772 /nfs/dbraw/zinc/17/97/72/523179772.db2.gz ARXBMEFYJFGGBA-XKZIYDEJSA-N 0 0 398.488 3.521 50 30 GHEARN COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC#N)cc1 ZINC000004126561 523317335 /nfs/dbraw/zinc/31/73/35/523317335.db2.gz ABHRUFOXDMWNRC-UHFFFAOYSA-N 0 0 398.517 3.591 50 30 GHEARN COc1ccc(C(=O)/C=C\c2ccc(F)cc2)c(OC(=O)N2CCOCC2)c1 ZINC000034780383 523544943 /nfs/dbraw/zinc/54/49/43/523544943.db2.gz MDUXUZGEPLUDKK-WTKPLQERSA-N 0 0 385.391 3.561 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1cccc(F)c1 ZINC000100263406 523707759 /nfs/dbraw/zinc/70/77/59/523707759.db2.gz RFWSWBZJKUEAMF-JOJWKMGHSA-N 0 0 375.400 3.555 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000017180771 523791742 /nfs/dbraw/zinc/79/17/42/523791742.db2.gz WLTHUQMGCJTGJV-IBGZPJMESA-N 0 0 383.444 3.936 50 30 GHEARN CCc1ccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s2)cc1 ZINC000003461271 523996829 /nfs/dbraw/zinc/99/68/29/523996829.db2.gz OQTSHJGKJCLURF-SFHVURJKSA-N 0 0 389.550 3.991 50 30 GHEARN COc1cccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)c1 ZINC000022608182 524112884 /nfs/dbraw/zinc/11/28/84/524112884.db2.gz PLZIEWGKTRXULA-RFAUZJTJSA-N 0 0 378.354 3.574 50 30 GHEARN Cc1cc(Cl)ccc1OCC(=O)OCC(=O)N(CCC#N)c1ccccc1 ZINC000002626554 524904354 /nfs/dbraw/zinc/90/43/54/524904354.db2.gz ZUZNLEUYAZJRPD-UHFFFAOYSA-N 0 0 386.835 3.517 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C\c1ccc(N(C)C)cc1 ZINC000013583274 525132059 /nfs/dbraw/zinc/13/20/59/525132059.db2.gz NHBUHMQPMQFPJT-AZXOKHCJSA-N 0 0 380.517 3.915 50 30 GHEARN Cc1ccccc1Nc1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s1 ZINC000003465397 525276576 /nfs/dbraw/zinc/27/65/76/525276576.db2.gz SRBOUXABERTXHH-QGZVFWFLSA-N 0 0 375.523 3.737 50 30 GHEARN COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000012372439 525608095 /nfs/dbraw/zinc/60/80/95/525608095.db2.gz RODYZFXJOWTGBH-LTGZKZEYSA-N 0 0 384.388 3.818 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102489049 525787035 /nfs/dbraw/zinc/78/70/35/525787035.db2.gz VMZFGBJOFWJYEB-SASZOBLLSA-N 0 0 383.469 3.657 50 30 GHEARN C[C@H](Oc1ccc(Br)cc1)C(=O)ONC(=N)c1ccc(Cl)cc1 ZINC000005059948 525925879 /nfs/dbraw/zinc/92/58/79/525925879.db2.gz PQIPTIUZYLTGQH-JTQLQIEISA-N 0 0 397.656 3.734 50 30 GHEARN Oc1ccc2ccccc2c1C=NN1C(=S)N=NC1COc1ccccc1 ZINC000005650086 526353915 /nfs/dbraw/zinc/35/39/15/526353915.db2.gz GNILVABMYIDJHP-CIAFOILYSA-N 0 0 376.441 3.887 50 30 GHEARN N#CCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1 ZINC000020947686 526448946 /nfs/dbraw/zinc/44/89/46/526448946.db2.gz OFJOFVYOZIUQOZ-FQEVSTJZSA-N 0 0 391.471 3.542 50 30 GHEARN N#CCCN(C(=O)CSc1nnc(-c2cccs2)o1)c1ccc(F)cc1 ZINC000002623594 526452413 /nfs/dbraw/zinc/45/24/13/526452413.db2.gz JVQFIQZXVDVTGN-UHFFFAOYSA-N 0 0 388.449 3.976 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F ZINC000004312372 526833653 /nfs/dbraw/zinc/83/36/53/526833653.db2.gz QLDQRHKFNVONEK-PXAZEXFGSA-N 0 0 387.432 3.645 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1 ZINC000095011323 526834196 /nfs/dbraw/zinc/83/41/96/526834196.db2.gz RZPCAEILZXDTRZ-SFHVURJKSA-N 0 0 393.468 3.613 50 30 GHEARN Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1cnn(Cc2ccccc2Cl)c1 ZINC000040089606 527117803 /nfs/dbraw/zinc/11/78/03/527117803.db2.gz HAVORULNCLILLL-MRXNPFEDSA-N 0 0 389.846 3.962 50 30 GHEARN C=CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1cccnc1 ZINC000008775151 527340805 /nfs/dbraw/zinc/34/08/05/527340805.db2.gz GQJDDYQGUGWGNU-UHFFFAOYSA-N 0 0 380.473 3.900 50 30 GHEARN CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000043190711 528276366 /nfs/dbraw/zinc/27/63/66/528276366.db2.gz CQSHRJVKEOSSCL-RGVLZGJSSA-N 0 0 392.322 3.846 50 30 GHEARN CCCN1c2ccccc2/C(=N/NC(=S)Nc2ccccc2OCC)C1=O ZINC000006708978 528330576 /nfs/dbraw/zinc/33/05/76/528330576.db2.gz JXGDZPHIGCOJLV-PYCFMQQDSA-N 0 0 382.489 3.533 50 30 GHEARN CCOC(=O)C(=CNc1ncc(C(F)(F)F)cc1Cl)C(=O)C(F)(F)F ZINC000261494763 528542678 /nfs/dbraw/zinc/54/26/78/528542678.db2.gz DUMVRELWXQZCHP-FNORWQNLSA-N 0 0 390.667 3.744 50 30 GHEARN Cc1cccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)c1 ZINC000000709902 570219399 /nfs/dbraw/zinc/21/93/99/570219399.db2.gz LNGGVOLRPROADS-LAUBAEHRSA-N 0 0 381.472 3.685 50 30 biogenic GHEARN NC(=S)N/N=C/c1c(OC(=O)c2ccccc2Cl)ccc2ccccc21 ZINC000002532051 570290005 /nfs/dbraw/zinc/29/00/05/570290005.db2.gz OSRMQWFBYRLZLN-SSDVNMTOSA-N 0 0 383.860 3.880 50 30 GHEARN C[C@H](OC(=O)Cc1c[nH]c2ccccc12)C(=O)N(CCC#N)c1ccccc1 ZINC000021678248 570294546 /nfs/dbraw/zinc/29/45/46/570294546.db2.gz WEUAZNQKMLJVOD-INIZCTEOSA-N 0 0 375.428 3.589 50 30 GHEARN O=[N+]([O-])c1ccc(OCc2ccc(Cl)cc2Cl)c(/C=N\n2cnnc2)c1 ZINC000000705066 570295338 /nfs/dbraw/zinc/29/53/38/570295338.db2.gz MPEMSFXQNZVYKV-YXSASFKJSA-N 0 0 392.202 3.954 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1nc2ccccn2c1Br ZINC000072312170 570306164 /nfs/dbraw/zinc/30/61/64/570306164.db2.gz OUSPEPYDIQCAMO-QGZVFWFLSA-N 0 0 383.249 3.849 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccccc1F ZINC000002844207 570307404 /nfs/dbraw/zinc/30/74/04/570307404.db2.gz SHPJEAWNLKKNJO-RBZFPXEDSA-N 0 0 381.403 3.953 50 30 GHEARN C=CCn1c(C)cc(-c2csc(NC(=O)[C@@H](C)NC(=O)C(C)(C)C)n2)c1C ZINC000012947384 570317305 /nfs/dbraw/zinc/31/73/05/570317305.db2.gz SMWDUWHFADWONI-CYBMUJFWSA-N 0 0 388.537 3.904 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc([C@H](C)Nc2cccc(F)c2C#N)cc1 ZINC000026227140 570322649 /nfs/dbraw/zinc/32/26/49/570322649.db2.gz OZMUGWJOZAKJAD-AWEZNQCLSA-N 0 0 375.469 3.901 50 30 GHEARN COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@](C)(O)[C@H]2C(C)=O)c1 ZINC000223883310 570329536 /nfs/dbraw/zinc/32/95/36/570329536.db2.gz KQWXTPOCQXAJOE-DYXWJJEUSA-N 0 0 382.485 3.577 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1CCc1ccccc1 ZINC000007980773 570349377 /nfs/dbraw/zinc/34/93/77/570349377.db2.gz KXACNQPBSOTMBY-HSZRJFAPSA-N 0 0 378.472 3.683 50 30 GHEARN Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O ZINC000003860916 570352605 /nfs/dbraw/zinc/35/26/05/570352605.db2.gz OBRMNDMBJQTZHV-UHFFFAOYSA-N 0 0 382.437 3.725 50 30 in-vitro GHEARN C=CCOc1ccc(/C=C/C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000012798681 570377420 /nfs/dbraw/zinc/37/74/20/570377420.db2.gz BHWUWYQSASKWDN-NTCAYCPXSA-N 0 0 389.455 3.701 50 30 GHEARN C[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000004955071 570381745 /nfs/dbraw/zinc/38/17/45/570381745.db2.gz QTZOBSDLLWUIKM-XWIAPCODSA-N 0 0 386.408 3.588 50 30 GHEARN O=C(/C=C/N1CCC[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)C(F)(F)F ZINC000004971909 570386543 /nfs/dbraw/zinc/38/65/43/570386543.db2.gz HMZUHNPYKWITEN-HOSRBBHYSA-N 0 0 398.278 3.893 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O ZINC000002885346 570391409 /nfs/dbraw/zinc/39/14/09/570391409.db2.gz CAWPCXDPZZAERD-UHFFFAOYSA-N 0 0 398.406 3.910 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)S/C1=N\c1ccccc1 ZINC000004704665 570395894 /nfs/dbraw/zinc/39/58/94/570395894.db2.gz JZGJHBQZNVDLRV-IECUCWQJSA-N 0 0 396.468 3.708 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000006412938 570405439 /nfs/dbraw/zinc/40/54/39/570405439.db2.gz UOIGFWJJOWWEIF-IBGZPJMESA-N 0 0 390.395 3.775 50 30 GHEARN Cc1ccc(N2C(=O)C[C@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000100583676 570406150 /nfs/dbraw/zinc/40/61/50/570406150.db2.gz PKJXRSABHBSMEQ-SFHVURJKSA-N 0 0 379.485 3.884 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC ZINC000004914998 570417832 /nfs/dbraw/zinc/41/78/32/570417832.db2.gz WBCUNGNROQLXJZ-RDJZCZTQSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC ZINC000004986756 570421483 /nfs/dbraw/zinc/42/14/83/570421483.db2.gz AFBQJBAHWZPCMU-ZIAGYGMSSA-N 0 0 383.469 3.770 50 30 GHEARN COc1cccc(/C=N/NC(N)=S)c1OCc1ccc(Cl)cc1Cl ZINC000005236854 570432032 /nfs/dbraw/zinc/43/20/32/570432032.db2.gz REXVEKNSYUZWBX-DNTJNYDQSA-N 0 0 384.288 3.748 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005446297 570439970 /nfs/dbraw/zinc/43/99/70/570439970.db2.gz MOXNJZXPFPKWSM-AZUAARDMSA-N 0 0 377.440 3.752 50 30 GHEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2ccccc2C#N)n[nH]1 ZINC000006464164 570441939 /nfs/dbraw/zinc/44/19/39/570441939.db2.gz VXFBFICBPQXKKI-UHFFFAOYSA-N 0 0 399.863 3.736 50 30 GHEARN C=CCOc1ccc(CN(C)C(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000006509265 570461105 /nfs/dbraw/zinc/46/11/05/570461105.db2.gz KWQSKQGXWNNLEW-UHFFFAOYSA-N 0 0 394.515 3.937 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1 ZINC000006820302 570495794 /nfs/dbraw/zinc/49/57/94/570495794.db2.gz PZTLRDVVLAAMAS-XJKSGUPXSA-N 0 0 383.394 3.978 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2OC)cc1 ZINC000006819717 570495831 /nfs/dbraw/zinc/49/58/31/570495831.db2.gz OQTSJHSNKBSIBP-MAUKXSAKSA-N 0 0 377.440 3.708 50 30 GHEARN CCOC(=O)C1C(C)=Nc2nc(-c3cccs3)nn2[C@H]1c1ccc(C#N)cc1 ZINC000006732404 570556798 /nfs/dbraw/zinc/55/67/98/570556798.db2.gz SYIHJRPDLYYHJO-KRWDZBQOSA-N 0 0 391.456 3.730 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccccc1)c1c3nc(-c4cccnc4)nn3cnc1O2 ZINC000005348649 570562394 /nfs/dbraw/zinc/56/23/94/570562394.db2.gz HIAGFSBWKDNSOS-GOSISDBHSA-N 0 0 395.422 3.718 50 30 GHEARN CCCCCOc1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1 ZINC000011667050 570579102 /nfs/dbraw/zinc/57/91/02/570579102.db2.gz MZGRNGZTMYUPFR-UHFFFAOYSA-N 0 0 376.460 3.849 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccn2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000011990791 570596711 /nfs/dbraw/zinc/59/67/11/570596711.db2.gz SZKAMJJKBNDZTB-YVJZOELXSA-N 0 0 392.456 3.561 50 30 GHEARN C#CCN(C(=O)NCc1cn2cc(Br)ccc2n1)C1CCCCC1 ZINC000062499206 570657408 /nfs/dbraw/zinc/65/74/08/570657408.db2.gz NXNBMNQYXIMJKD-UHFFFAOYSA-N 0 0 389.297 3.574 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1 ZINC000229911090 570667359 /nfs/dbraw/zinc/66/73/59/570667359.db2.gz AUTHIGPVRCOTLD-LPLGYCIKSA-N 0 0 392.455 3.926 50 30 GHEARN Cc1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Br)cc1 ZINC000004342135 570677065 /nfs/dbraw/zinc/67/70/65/570677065.db2.gz IATZWFKVQVADOR-RGVLZGJSSA-N 0 0 383.249 3.749 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000005800545 570693644 /nfs/dbraw/zinc/69/36/44/570693644.db2.gz YJSASKFIJNBYRF-IBGZPJMESA-N 0 0 390.395 3.775 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1 ZINC000004814710 570729213 /nfs/dbraw/zinc/72/92/13/570729213.db2.gz QNRAGBLCNNQDID-UHFFFAOYSA-N 0 0 399.545 3.859 50 30 GHEARN C=CCn1cc(/C=C2\SC(=O)N([C@@H](C)C(=O)OCC)C2=O)c2ccccc21 ZINC000000980884 570742942 /nfs/dbraw/zinc/74/29/42/570742942.db2.gz IMGUAYOUPCINDP-MFVBVHDHSA-N 0 0 384.457 3.815 50 30 GHEARN CCCC(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000036628697 570765945 /nfs/dbraw/zinc/76/59/45/570765945.db2.gz XNNSBGNJYGXWBK-RMKNXTFCSA-N 0 0 384.867 3.819 50 30 GHEARN C=CCn1c2ccccc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100874256 570778644 /nfs/dbraw/zinc/77/86/44/570778644.db2.gz VGGQAUOSBTUDAB-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN C=CCn1c2ccccc2nc1S[C@H](C)C(=O)NC(=O)NC1CCCCC1 ZINC000004492813 570810041 /nfs/dbraw/zinc/81/00/41/570810041.db2.gz JSJBBFLGNIEWMS-CQSZACIVSA-N 0 0 386.521 3.861 50 30 GHEARN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n[nH]1 ZINC000006008255 570813036 /nfs/dbraw/zinc/81/30/36/570813036.db2.gz MGMXKPCBIBNPNE-LLVKDONJSA-N 0 0 389.550 3.928 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCc2cccs2)C1=O ZINC000101390279 570821761 /nfs/dbraw/zinc/82/17/61/570821761.db2.gz PFOGHRAUQGRTLI-NTCAYCPXSA-N 0 0 386.498 3.882 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2cccc(OC)c2)cc1 ZINC000013104595 570831415 /nfs/dbraw/zinc/83/14/15/570831415.db2.gz KHSJYOVNGYULBC-QSOAKEGCSA-N 0 0 381.428 3.844 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2ccc(C(=O)N(CC)CC)cc2)c(OC)c1 ZINC000007408337 570838461 /nfs/dbraw/zinc/83/84/61/570838461.db2.gz GZPCZKIHFMVYHB-UHFFFAOYSA-N 0 0 396.487 3.923 50 30 GHEARN N#Cc1cc([N+](=O)[O-])cnc1N1CCc2[nH]c3ccc(Br)cc3c2C1 ZINC000032829870 570844306 /nfs/dbraw/zinc/84/43/06/570844306.db2.gz VHLMFUYLNRUHMV-UHFFFAOYSA-N 0 0 398.220 3.668 50 30 GHEARN Cc1cc(C#N)ccc1NC1CCC(OC(=O)c2ccc3c(c2)nnn3C)CC1 ZINC000089589237 570906909 /nfs/dbraw/zinc/90/69/09/570906909.db2.gz CIFLVXBNRAOVOU-UHFFFAOYSA-N 0 0 389.459 3.729 50 30 GHEARN Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2C#N)nc1 ZINC000032915854 570926998 /nfs/dbraw/zinc/92/69/98/570926998.db2.gz IQKVKBJWMKNRPO-UHFFFAOYSA-N 0 0 383.404 3.994 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccccc1F ZINC000004735885 570950288 /nfs/dbraw/zinc/95/02/88/570950288.db2.gz GVGPTJARLCOZSQ-UHFFFAOYSA-N 0 0 389.481 3.766 50 30 GHEARN Cc1nc(C(=O)N(Cc2ccccc2)C[C@@H](O)c2ccsc2)ccc1C#N ZINC000084028702 570991100 /nfs/dbraw/zinc/99/11/00/570991100.db2.gz WHNIQVLAKLWWHN-HXUWFJFHSA-N 0 0 377.469 3.699 50 30 GHEARN Cc1nc(C(=O)N(Cc2ccccc2)C[C@H](O)c2ccsc2)ccc1C#N ZINC000084028699 570991366 /nfs/dbraw/zinc/99/13/66/570991366.db2.gz WHNIQVLAKLWWHN-FQEVSTJZSA-N 0 0 377.469 3.699 50 30 GHEARN COc1cccc(C(=O)N/C(=N/c2cccc(Cl)c2)NCc2ccncc2)c1 ZINC000045940655 571001718 /nfs/dbraw/zinc/00/17/18/571001718.db2.gz WZIJRCKWXJWZRI-UHFFFAOYSA-N 0 0 394.862 3.951 50 30 GHEARN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1nccs1 ZINC000252603408 571006070 /nfs/dbraw/zinc/00/60/70/571006070.db2.gz FQOCROWPZDEFGR-AWEZNQCLSA-N 0 0 386.502 3.598 50 30 GHEARN CN(C)C=Nc1c(C#N)cnn1-c1nnc(-c2ccc(F)cc2)c2ccccc21 ZINC000252624597 571038288 /nfs/dbraw/zinc/03/82/88/571038288.db2.gz PRKMKPCBDNRDGN-UHFFFAOYSA-N 0 0 385.406 3.715 50 30 GHEARN CCOc1cc(N2CCOCC2)c(OCC)cc1N=Cc1ccc([N+](=O)[O-])o1 ZINC000254516303 844242640 /nfs/dbraw/zinc/24/26/40/844242640.db2.gz UEVOJFFXDVXSFY-UHFFFAOYSA-N 0 0 389.408 3.572 50 30 GHEARN CCOc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccc(C#N)cc2)cc1 ZINC000002664054 861496431 /nfs/dbraw/zinc/49/64/31/861496431.db2.gz WRCYPICRJFOJAY-UHFFFAOYSA-N 0 0 396.468 3.941 50 30 GHEARN C#CCOc1cc(F)ccc1NC(=O)N1CC(Cc2cc(OC)cc(OC)c2)C1 ZINC000079054210 845860953 /nfs/dbraw/zinc/86/09/53/845860953.db2.gz JZNIUYSOKFVNLQ-UHFFFAOYSA-N 0 0 398.434 3.561 50 30 GHEARN CCOc1cc(/C=N/n2c(SC)nnc2C(F)F)ccc1OC(F)F ZINC000002791020 861627007 /nfs/dbraw/zinc/62/70/07/861627007.db2.gz JPQPEZJGHKUWIJ-FBCYGCLPSA-N 0 0 378.351 3.820 50 30 GHEARN Cc1nnc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c(C#N)c1C ZINC000057858134 862263770 /nfs/dbraw/zinc/26/37/70/862263770.db2.gz ROWWQGCPDFGKOK-UHFFFAOYSA-N 0 0 381.443 3.825 50 30 GHEARN NC(=NOCC(=O)Nc1ccccc1)c1ccc(COc2ccccc2F)cc1 ZINC000058023847 862329377 /nfs/dbraw/zinc/32/93/77/862329377.db2.gz PVCRJEGNAKISLX-UHFFFAOYSA-N 0 0 393.418 3.680 50 30 GHEARN CCOc1cc(/C=N/n2cnc3c4cc(Cl)ccc4[nH]c3c2=O)ccc1O ZINC000002315950 855195508 /nfs/dbraw/zinc/19/55/08/855195508.db2.gz GERWGKJSYSEHNB-LSFURLLWSA-N 0 0 382.807 3.518 50 30 GHEARN CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000002349101 855291416 /nfs/dbraw/zinc/29/14/16/855291416.db2.gz FFNJZZGPBUHMTG-BUDGLOEYSA-N 0 0 382.445 3.839 50 30 GHEARN C=CCOc1ccc(/C=C/[C@@]23NC(=O)CN2c2ccccc2C3(C)C)cc1OC ZINC000003999944 862699434 /nfs/dbraw/zinc/69/94/34/862699434.db2.gz NMEDBLQBRSKUFL-JHUUHBRDSA-N 0 0 390.483 3.897 50 30 biogenic GHEARN COC(=O)C1CCN(c2[nH]c(-c3sccc3Br)cc2C#N)CC1 ZINC000004041274 862734152 /nfs/dbraw/zinc/73/41/52/862734152.db2.gz PHPONHKWKCOIQR-UHFFFAOYSA-N 0 0 394.294 3.767 50 30 GHEARN C=CCSc1nnc(NC(=O)[C@H](C)Sc2ccc([N+](=O)[O-])cc2)s1 ZINC000008881704 856635380 /nfs/dbraw/zinc/63/53/80/856635380.db2.gz OOXXCRNFHIXWCM-VIFPVBQESA-N 0 0 382.492 3.844 50 30 GHEARN O=C(Nc1cccc(C#Cc2ccccn2)c1)c1n[nH]c2ccc([N+](=O)[O-])cc21 ZINC000040080083 856651315 /nfs/dbraw/zinc/65/13/15/856651315.db2.gz OZAWXFXZWFGFMW-UHFFFAOYSA-N 0 0 383.367 3.518 50 30 GHEARN COc1ccc(N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1 ZINC000002405465 858329244 /nfs/dbraw/zinc/32/92/44/858329244.db2.gz KJIFAGPTIXDDQA-UHFFFAOYSA-N 0 0 390.443 3.557 50 30 GHEARN N#Cc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1 ZINC000169754002 859724335 /nfs/dbraw/zinc/72/43/35/859724335.db2.gz HHELGUUSPOXNJJ-SFHVURJKSA-N 0 0 391.862 3.610 50 30 GHEARN Cn1c2ccccc2sc1=NN=Cc1ccccc1I ZINC000606347192 859834800 /nfs/dbraw/zinc/83/48/00/859834800.db2.gz OMOGJLWJCVJLTR-UHFFFAOYSA-N 0 0 393.253 3.779 50 30 GHEARN Cn1ccnc1[C@H]1CCCN(C(=O)/C=C\c2cn(CCC#N)c3ccccc23)C1 ZINC000606443338 859836432 /nfs/dbraw/zinc/83/64/32/859836432.db2.gz QGKWZWLZOYUSQI-VJIACCKLSA-N 0 0 387.487 3.708 50 30 GHEARN CCn1c2ccc(C#N)cc2nc1NC(=O)[C@H](C[C@H]1CCCO1)C(F)(F)F ZINC000593111216 860362577 /nfs/dbraw/zinc/36/25/77/860362577.db2.gz SVCLFIDVTOCFTP-OLZOCXBDSA-N 0 0 380.370 3.614 50 30 GHEARN N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000020500396 860589555 /nfs/dbraw/zinc/58/95/55/860589555.db2.gz CTKWJAQUTWYBLS-UHFFFAOYSA-N 0 0 387.439 3.756 50 30 GHEARN C[C@H](CC(=O)OCC#Cc1ccc(Cl)cc1Cl)NC(=O)C1CCCC1 ZINC000096013341 860749507 /nfs/dbraw/zinc/74/95/07/860749507.db2.gz LAWRCQFEDFUQST-CYBMUJFWSA-N 0 0 382.287 3.973 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)SC1=Nc1cccc(F)c1 ZINC000252626611 882201835 /nfs/dbraw/zinc/20/18/35/882201835.db2.gz RCBOCJCXFBQIMZ-HNNXBMFYSA-N 0 0 375.400 3.555 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)SC1=Nc1cccc(F)c1 ZINC000252626612 882201992 /nfs/dbraw/zinc/20/19/92/882201992.db2.gz RCBOCJCXFBQIMZ-OAHLLOKOSA-N 0 0 375.400 3.555 50 30 GHEARN COc1ccc(CC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000102344780 892816419 /nfs/dbraw/zinc/81/64/19/892816419.db2.gz XAAOBJYJKYPCLP-KGENOOAVSA-N 0 0 379.456 3.662 50 30 GHEARN N#CC1(C(=O)Nc2ccc3c(Cl)ccc(Br)c3n2)CCOCC1 ZINC000411059209 914230849 /nfs/dbraw/zinc/23/08/49/914230849.db2.gz TYRZVPVFPAZSJA-UHFFFAOYSA-N 0 0 394.656 3.910 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000229646509 899019972 /nfs/dbraw/zinc/01/99/72/899019972.db2.gz QLPZKRPBOHXFKB-OAGGEKHMSA-N 0 0 398.532 3.899 50 30 GHEARN N#Cc1c(N)nc(SCC(=O)Nc2ccccc2)c(C#N)c1-c1cccs1 ZINC000019852228 900032875 /nfs/dbraw/zinc/03/28/75/900032875.db2.gz MSPPIOVXDIBSHP-UHFFFAOYSA-N 0 0 391.481 3.866 50 30 GHEARN CC(Cn1nc(C)cc1C)=NOCc1cc2c(cc1Br)OCCO2 ZINC000254375662 916573458 /nfs/dbraw/zinc/57/34/58/916573458.db2.gz CWKTXWRCRBERDZ-UHFFFAOYSA-N 0 0 394.269 3.626 50 30 GHEARN COc1cc(C=NO[C@@H](C)C(=O)N(C)c2ccccc2)cc(Cl)c1OC ZINC000254482773 916736414 /nfs/dbraw/zinc/73/64/14/916736414.db2.gz CYMLMBJCBCKYFO-ZDUSSCGKSA-N 0 0 376.840 3.759 50 30 GHEARN CC(=O)Nc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1 ZINC000006905533 917986902 /nfs/dbraw/zinc/98/69/02/917986902.db2.gz XEENISGCJYDSPJ-FYJGNVAPSA-N 0 0 392.455 3.682 50 30 GHEARN C=CCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 ZINC000015066855 919357899 /nfs/dbraw/zinc/35/78/99/919357899.db2.gz DOQCTZWMQQVIJL-UHFFFAOYSA-N 0 0 385.471 3.611 50 30 GHEARN N=C(NOC(=O)[C@H]1C[C@@H]1c1ccccc1F)c1cccc(Br)c1 ZINC000008986393 922494943 /nfs/dbraw/zinc/49/49/43/922494943.db2.gz KTHBXOVWKFZTNS-KGLIPLIRSA-N 0 0 377.213 3.555 50 30 GHEARN O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccnc1 ZINC000254468250 1021179266 /nfs/dbraw/zinc/17/92/66/1021179266.db2.gz XDWQTHMSKIGYEO-UHFFFAOYSA-N 0 0 393.244 3.689 50 30 GHEARN CCOc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(C(F)(F)F)nn21 ZINC000005345009 230840932 /nfs/dbraw/zinc/84/09/32/230840932.db2.gz VFEZPZKOBLABIG-OAHLLOKOSA-N 0 0 378.354 3.718 50 30 GHEARN Cc1cc([C@H](C#N)C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)nc(C)n1 ZINC000097001608 231002407 /nfs/dbraw/zinc/00/24/07/231002407.db2.gz SACBUYJTHBXSRT-ZDUSSCGKSA-N 0 0 387.321 3.652 50 30 GHEARN COc1ccccc1NC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2 ZINC000001753492 212256351 /nfs/dbraw/zinc/25/63/51/212256351.db2.gz PWAFHSHBVOFVNB-UHFFFAOYSA-N 0 0 395.484 3.848 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-] ZINC000001215319 212229910 /nfs/dbraw/zinc/22/99/10/212229910.db2.gz HMTJTBOKYRGAKG-IBGZPJMESA-N 0 0 384.432 3.823 50 30 GHEARN Cc1c(C#N)c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N1CCCCC1 ZINC000001066594 212212510 /nfs/dbraw/zinc/21/25/10/212212510.db2.gz RVJVYUUNVKTUBP-UHFFFAOYSA-N 0 0 398.444 3.715 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 ZINC000001060747 212211929 /nfs/dbraw/zinc/21/19/29/212211929.db2.gz YFZFZTMSOIYRNK-YCIYHOANSA-N 0 0 397.405 3.575 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000000632622 212167379 /nfs/dbraw/zinc/16/73/79/212167379.db2.gz PEDLPMDMVMZDAK-OAHLLOKOSA-N 0 0 375.852 3.830 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000632624 212167074 /nfs/dbraw/zinc/16/70/74/212167074.db2.gz PEDLPMDMVMZDAK-HNNXBMFYSA-N 0 0 375.852 3.830 50 30 GHEARN N#Cc1cccc(/C=C\C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)c1 ZINC000096256174 212152949 /nfs/dbraw/zinc/15/29/49/212152949.db2.gz UEFXTFUXGUEOGU-ALCCZGGFSA-N 0 0 381.426 3.630 50 30 GHEARN CCC(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O ZINC000005825966 212148092 /nfs/dbraw/zinc/14/80/92/212148092.db2.gz OQJFDONXNRFYNL-YVLHZVERSA-N 0 0 384.384 3.644 50 30 biogenic GHEARN COc1ccccc1/C=C\C(=O)c1cc(C)ccc1OC(=O)N1CCOCC1 ZINC000035363570 212119116 /nfs/dbraw/zinc/11/91/16/212119116.db2.gz AGNKSVLEGFKXPF-HJWRWDBZSA-N 0 0 381.428 3.731 50 30 GHEARN C=CCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21 ZINC000019757436 212106159 /nfs/dbraw/zinc/10/61/59/212106159.db2.gz DRLOMTNFDAJXLP-UHFFFAOYSA-N 0 0 376.279 3.815 50 30 GHEARN COc1ccc(NC(=S)NC(=O)c2cncc(C#Cc3ccccc3)c2)cc1 ZINC000001040170 212099883 /nfs/dbraw/zinc/09/98/83/212099883.db2.gz YXWYDMHOJVAPQI-UHFFFAOYSA-N 0 0 387.464 3.617 50 30 GHEARN C=CCn1c2nnc(Nc3ccccc3)n2c2sc3c(c2c1=O)CCCC3 ZINC000000952584 212099937 /nfs/dbraw/zinc/09/99/37/212099937.db2.gz DPAVPDMEKWWXGR-UHFFFAOYSA-N 0 0 377.473 3.914 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)SC1=S ZINC000001009544 212099246 /nfs/dbraw/zinc/09/92/46/212099246.db2.gz YZYHGKKYRCXCKF-XGICHPGQSA-N 0 0 384.276 3.565 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 ZINC000001074415 212099320 /nfs/dbraw/zinc/09/93/20/212099320.db2.gz ZQHDPPQYESUYML-IBGZPJMESA-N 0 0 386.377 3.947 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc2c(cc1Br)OCO2 ZINC000008710463 212097072 /nfs/dbraw/zinc/09/70/72/212097072.db2.gz LVLZFQAIZFICAH-KRWDZBQOSA-N 0 0 387.233 3.930 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 ZINC000008884440 212097079 /nfs/dbraw/zinc/09/70/79/212097079.db2.gz RCIBQSBPVSTHHR-UHFFFAOYSA-N 0 0 397.525 3.740 50 30 GHEARN C#Cc1cccc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 ZINC000001233557 212100799 /nfs/dbraw/zinc/10/07/99/212100799.db2.gz YUQKHOSZOLKWKB-UHFFFAOYSA-N 0 0 396.358 3.608 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1cccnc1 ZINC000000718729 212100552 /nfs/dbraw/zinc/10/05/52/212100552.db2.gz GIMADKBJTSPXFJ-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCOc1ccccc1CN1C(=O)[C@](O)(CC(C)=O)c2cccc(Cl)c21 ZINC000009872762 212096448 /nfs/dbraw/zinc/09/64/48/212096448.db2.gz RYGQSUFWHKCXIU-NRFANRHFSA-N 0 0 385.847 3.618 50 30 GHEARN C=CCN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000006855721 212082742 /nfs/dbraw/zinc/08/27/42/212082742.db2.gz KGPKJLNIGIWINH-UHFFFAOYSA-N 0 0 399.299 3.809 50 30 GHEARN CC(C)c1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1 ZINC000002478945 220537579 /nfs/dbraw/zinc/53/75/79/220537579.db2.gz XFWQTVUOZMAKOW-HSZRJFAPSA-N 0 0 376.456 3.921 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000005818326 220900895 /nfs/dbraw/zinc/90/08/95/220900895.db2.gz JOWHSPFMOAYWFP-INIZCTEOSA-N 0 0 377.425 3.629 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@@H](c1cccs1)c1ccccc1 ZINC000007017390 220983473 /nfs/dbraw/zinc/98/34/73/220983473.db2.gz BWOYGKQFNQUJDE-OAQYLSRUSA-N 0 0 378.453 3.913 50 30 GHEARN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000007267755 220992032 /nfs/dbraw/zinc/99/20/32/220992032.db2.gz DVUDIYCKFKIRNU-INIZCTEOSA-N 0 0 386.455 3.609 50 30 GHEARN COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)oc4ccccc43)nc2c1 ZINC000008134324 221027841 /nfs/dbraw/zinc/02/78/41/221027841.db2.gz RQTGFQUKQASYRG-UHFFFAOYSA-N 0 0 378.413 3.920 50 30 GHEARN C[C@@]1(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1(Cl)Cl ZINC000008329539 221038093 /nfs/dbraw/zinc/03/80/93/221038093.db2.gz LPBSOCXVKPIZDN-HNNXBMFYSA-N 0 0 387.288 3.564 50 30 GHEARN N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc2ccccc2c1O ZINC000007978909 221017780 /nfs/dbraw/zinc/01/77/80/221017780.db2.gz RACADFGJJNFNEN-UHFFFAOYSA-N 0 0 386.363 3.959 50 30 GHEARN N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007988729 221021308 /nfs/dbraw/zinc/02/13/08/221021308.db2.gz HZQOLTNBYMLUEK-MRXNPFEDSA-N 0 0 383.473 3.557 50 30 GHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3cccnc3)c(C)c12 ZINC000008765516 221057246 /nfs/dbraw/zinc/05/72/46/221057246.db2.gz JLUDPVBTIWALQF-UHFFFAOYSA-N 0 0 378.428 3.941 50 30 biogenic GHEARN C[C@@H](CNC(=O)[C@H](C)Oc1ccc(C#N)cc1)c1nc2ccccc2n1C(F)F ZINC000010638675 221105855 /nfs/dbraw/zinc/10/58/55/221105855.db2.gz OPNQIOIMZPGCGG-KBPBESRZSA-N 0 0 398.413 3.990 50 30 GHEARN Cc1cc2c(cc1S(=O)(=O)Nc1ccc(C#N)cc1)[nH]c1c2C(=O)CCC1 ZINC000009685678 221089246 /nfs/dbraw/zinc/08/92/46/221089246.db2.gz FKFZUWQVFSNGPA-UHFFFAOYSA-N 0 0 379.441 3.668 50 30 GHEARN Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1 ZINC000012418343 221190710 /nfs/dbraw/zinc/19/07/10/221190710.db2.gz BGCPXOQOLLDVJZ-UHFFFAOYSA-N 0 0 386.455 3.793 50 30 GHEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)c1 ZINC000012418525 221192347 /nfs/dbraw/zinc/19/23/47/221192347.db2.gz FTGBPZTWNMGBLP-UHFFFAOYSA-N 0 0 378.457 3.546 50 30 GHEARN Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1 ZINC000012418291 221190595 /nfs/dbraw/zinc/19/05/95/221190595.db2.gz QWFDBITYHHBXGO-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN O=C(/C=C/c1cc(Br)ccc1F)c1ccc2c(c1)NC(=O)CO2 ZINC000012937744 221248923 /nfs/dbraw/zinc/24/89/23/221248923.db2.gz HJNLKOJCHSFIOD-ORCRQEGFSA-N 0 0 376.181 3.815 50 30 GHEARN NC(=NC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1nc2ccccc2o1 ZINC000013110642 221261442 /nfs/dbraw/zinc/26/14/42/221261442.db2.gz MENJFEGVUWBRSC-UHFFFAOYSA-N 0 0 399.410 3.647 50 30 aggregator GHEARN CCOc1ccc(C(=O)COC(=O)CCSc2nc(C)cc(C)c2C#N)cc1 ZINC000013579585 221274643 /nfs/dbraw/zinc/27/46/43/221274643.db2.gz QZDFKFNANTZYJS-UHFFFAOYSA-N 0 0 398.484 3.877 50 30 GHEARN COCCOc1ccc(C(=O)/C=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000098008733 533223769 /nfs/dbraw/zinc/22/37/69/533223769.db2.gz CBYGDDCHWVAKJK-TWGQIWQCSA-N 0 0 387.388 3.533 50 30 GHEARN COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000013685293 221280928 /nfs/dbraw/zinc/28/09/28/221280928.db2.gz MIMKRMQQSUSCMZ-SFHVURJKSA-N 0 0 392.546 3.645 50 30 GHEARN Cc1ccc(S(=O)(=O)N=C(Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1 ZINC000013940129 221293708 /nfs/dbraw/zinc/29/37/08/221293708.db2.gz FPMVRUNIHGUBKF-UHFFFAOYSA-N 0 0 395.488 3.671 50 30 GHEARN COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cccc(Br)c1 ZINC000015745745 221343050 /nfs/dbraw/zinc/34/30/50/221343050.db2.gz SLSDECDKPVQMSZ-XDJHFCHBSA-N 0 0 376.206 3.801 50 30 GHEARN CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(cc1C#N)CCCC2 ZINC000015834484 221347065 /nfs/dbraw/zinc/34/70/65/221347065.db2.gz KLWWAXPYSGARTK-UHFFFAOYSA-N 0 0 395.484 3.740 50 30 GHEARN C=CCN(C(=O)C1=NN(c2ccccc2)C(=O)CC1)c1nc2c(s1)CCCC2 ZINC000008267921 136195507 /nfs/dbraw/zinc/19/55/07/136195507.db2.gz OFHMASKNKFVPCC-UHFFFAOYSA-N 0 0 394.500 3.724 50 30 GHEARN Cc1nn(CCC(=O)Nc2sc3c(c2C#N)CCC3)c(C)c1Br ZINC000028228100 221669519 /nfs/dbraw/zinc/66/95/19/221669519.db2.gz AHBNAMQHQBOXRQ-UHFFFAOYSA-N 0 0 393.310 3.713 50 30 GHEARN CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc21 ZINC000065021057 222094546 /nfs/dbraw/zinc/09/45/46/222094546.db2.gz FHBGJJDYPQIBTJ-UHFFFAOYSA-N 0 0 397.500 3.639 50 30 GHEARN N#Cc1nc(C2CC2)oc1N1CCN(CCSc2ccc(Cl)cc2)CC1 ZINC000058157029 222041954 /nfs/dbraw/zinc/04/19/54/222041954.db2.gz ZLOCJQLSIRULDL-UHFFFAOYSA-N 0 0 388.924 3.991 50 30 GHEARN Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)[C@H](C)OC[C@H]1CCCO1 ZINC000058158934 222041987 /nfs/dbraw/zinc/04/19/87/222041987.db2.gz HDLKEKJJSXOICR-MAUKXSAKSA-N 0 0 381.432 3.577 50 30 GHEARN Cc1cccc(CS(=O)(=O)N2CCC(COCc3ccc(C#N)cc3)CC2)c1 ZINC000077191730 222276094 /nfs/dbraw/zinc/27/60/94/222276094.db2.gz VWHIIZCEVRIIQW-UHFFFAOYSA-N 0 0 398.528 3.625 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974461 222464812 /nfs/dbraw/zinc/46/48/12/222464812.db2.gz IPIHFEXEEPDPNR-GCRZPWQESA-N 0 0 396.490 3.568 50 30 GHEARN C=CCN(C(=O)CSc1nc(C)cc(N)n1)c1nc(-c2ccccc2)cs1 ZINC000007048974 518733390 /nfs/dbraw/zinc/73/33/90/518733390.db2.gz TUHRNSBEGVNGMU-UHFFFAOYSA-N 0 0 397.529 3.802 50 30 GHEARN C=CCN(CC(=O)N(Cc1ccco1)C[C@@H]1CCCO1)C(=O)Nc1ccccc1 ZINC000035767785 518745812 /nfs/dbraw/zinc/74/58/12/518745812.db2.gz GZWREUXXLUMTSI-FQEVSTJZSA-N 0 0 397.475 3.507 50 30 GHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cc(OC)cc(OC)c1 ZINC000004943534 518799729 /nfs/dbraw/zinc/79/97/29/518799729.db2.gz DDJALBGIPCDDET-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NC2CC2)c1 ZINC000037600796 518903019 /nfs/dbraw/zinc/90/30/19/518903019.db2.gz MQPLDMQMYCHZJS-UHFFFAOYSA-N 0 0 381.451 3.549 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C/c1ccccc1 ZINC000100537756 518972273 /nfs/dbraw/zinc/97/22/73/518972273.db2.gz WKNWDKYHKPGDCL-OUKQBFOZSA-N 0 0 379.456 3.926 50 30 GHEARN C=CCOc1ccc(-c2nonc2NC(=O)c2cc(=O)c3ccccc3o2)cc1 ZINC000012391273 519008996 /nfs/dbraw/zinc/00/89/96/519008996.db2.gz SODUEVKTRJAHFI-UHFFFAOYSA-N 0 0 389.367 3.660 50 30 GHEARN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)cc1 ZINC000016742390 519022147 /nfs/dbraw/zinc/02/21/47/519022147.db2.gz RFTIEWWSLOYMOO-SFHVURJKSA-N 0 0 399.468 3.538 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccccc1F ZINC000004357104 519207927 /nfs/dbraw/zinc/20/79/27/519207927.db2.gz VRGLPCVUVNMMQA-UHFFFAOYSA-N 0 0 382.464 3.679 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1cccnc1 ZINC000006730471 519208078 /nfs/dbraw/zinc/20/80/78/519208078.db2.gz OFQUEHJTSAQRJA-UHFFFAOYSA-N 0 0 399.907 3.588 50 30 GHEARN C=CCn1c(SCC(=O)c2c[nH]c3ncccc23)nnc1-c1ccccc1 ZINC000095460188 519230004 /nfs/dbraw/zinc/23/00/04/519230004.db2.gz PBBFWWWJZBMMTH-UHFFFAOYSA-N 0 0 375.457 3.982 50 30 GHEARN C=CCn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100874975 519262438 /nfs/dbraw/zinc/26/24/38/519262438.db2.gz PMWCDZYQMGOAPD-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN C=CCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2-c1ccc(C(C)C)cc1 ZINC000037559734 519283860 /nfs/dbraw/zinc/28/38/60/519283860.db2.gz JYSYQRVDHCNXDJ-UHFFFAOYSA-N 0 0 380.492 3.704 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1CC2 ZINC000005303177 519828995 /nfs/dbraw/zinc/82/89/95/519828995.db2.gz OPMBRKLGCASEFF-NRFANRHFSA-N 0 0 382.485 3.725 50 30 GHEARN CCCCCOc1ccc([C@H]2C3C(=O)CCCC3=Nc3ncnn32)cc1OC ZINC000004056580 520257980 /nfs/dbraw/zinc/25/79/80/520257980.db2.gz ALRLHKLDTIPBPW-FQEVSTJZSA-N 0 0 382.464 3.878 50 30 GHEARN CCCCOc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)ccc1OC ZINC000023164908 520846370 /nfs/dbraw/zinc/84/63/70/520846370.db2.gz QOVIOKSPHTZGNK-FOWTUZBSSA-N 0 0 386.469 3.928 50 30 GHEARN CCN(CC)c1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032682592 520928846 /nfs/dbraw/zinc/92/88/46/520928846.db2.gz VFZVDOHDMDBPES-LJQANCHMSA-N 0 0 394.500 3.823 50 30 GHEARN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1 ZINC000004626405 521169661 /nfs/dbraw/zinc/16/96/61/521169661.db2.gz NNECHDCPOBFQHY-HNAYVOBHSA-N 0 0 387.476 3.974 50 30 GHEARN CCCCc1ccc(C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000006592964 521273321 /nfs/dbraw/zinc/27/33/21/521273321.db2.gz JXDGRBMZFUNUIN-VZMFNRANSA-N 0 0 381.501 3.899 50 30 GHEARN CCN1CCN(c2ccc(C(=O)/C=C\c3ccc(OC)c(O)c3)cc2F)CC1 ZINC000096765553 521697053 /nfs/dbraw/zinc/69/70/53/521697053.db2.gz XVKQCGPJXDHCOG-YWEYNIOJSA-N 0 0 384.451 3.578 50 30 GHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 ZINC000002927341 521709528 /nfs/dbraw/zinc/70/95/28/521709528.db2.gz JYPGJLSMGBCXNI-LJQANCHMSA-N 0 0 387.501 3.656 50 30 GHEARN COc1cc(/C=C2/Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc(OC)c1OC ZINC000096576488 521952736 /nfs/dbraw/zinc/95/27/36/521952736.db2.gz FUADPHSJEPRMBR-OVCLIPMQSA-N 0 0 394.379 3.743 50 30 GHEARN COC(=O)c1cccc(/N=C/c2ccc(OC)c(I)c2)c1 ZINC000103627791 522190351 /nfs/dbraw/zinc/19/03/51/522190351.db2.gz SHPAMAWFROQGHH-VCHYOVAHSA-N 0 0 395.196 3.837 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(c4ccc(C)c(F)c4)CC3=O)n2)cc1 ZINC000034769444 523163339 /nfs/dbraw/zinc/16/33/39/523163339.db2.gz FWGUMQZVWUSWOR-UHFFFAOYSA-N 0 0 395.459 3.983 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)cc1 ZINC000102799899 523272541 /nfs/dbraw/zinc/27/25/41/523272541.db2.gz BWFCVHPKOFBTEA-HVESIFNPSA-N 0 0 389.835 3.700 50 30 GHEARN N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CCCCC1 ZINC000170652113 534745738 /nfs/dbraw/zinc/74/57/38/534745738.db2.gz BHYYWJVTKATTJX-AWEZNQCLSA-N 0 0 378.354 3.958 50 30 GHEARN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 ZINC000019790749 525384327 /nfs/dbraw/zinc/38/43/27/525384327.db2.gz BNQSZAHVDHDSBP-FQEVSTJZSA-N 0 0 385.460 3.623 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3C[C@@H](C)O[C@@H](C)C3)C2=O)cc1C ZINC000018125359 525970739 /nfs/dbraw/zinc/97/07/39/525970739.db2.gz XFGYCGMCYMQGTR-XDPQWZOCSA-N 0 0 377.488 3.838 50 30 GHEARN C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)NC1(C#N)CCCCC1 ZINC000007161909 526014963 /nfs/dbraw/zinc/01/49/63/526014963.db2.gz NPSUWFNIZXPWBY-LBPRGKRZSA-N 0 0 391.522 3.566 50 30 GHEARN Cc1ccc2c(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)oc2c1C ZINC000006560101 526132539 /nfs/dbraw/zinc/13/25/39/526132539.db2.gz AQVMDSPIBSSYSR-UHFFFAOYSA-N 0 0 390.395 3.619 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(F)c1)c1ccccc1 ZINC000018183429 526268269 /nfs/dbraw/zinc/26/82/69/526268269.db2.gz CKKCOHXJIBWQCT-IEBWSBKVSA-N 0 0 381.403 3.583 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1nccs1 ZINC000096026154 526408333 /nfs/dbraw/zinc/40/83/33/526408333.db2.gz FQOCROWPZDEFGR-WVCJAJDESA-N 0 0 386.502 3.598 50 30 GHEARN N#CC1(C#N)[C@H](C(=O)c2ccccc2)C12CCN(C(=O)OCc1ccccc1)CC2 ZINC000005900430 526430837 /nfs/dbraw/zinc/43/08/37/526430837.db2.gz CVEMIWCGOCBWKD-OAQYLSRUSA-N 0 0 399.450 3.952 50 30 GHEARN N#CCc1ccc([C@@H](C#N)C(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000005714402 526485950 /nfs/dbraw/zinc/48/59/50/526485950.db2.gz CEIFENKSILXOMH-LJQANCHMSA-N 0 0 390.399 3.646 50 30 GHEARN N#C[C@@H]1CN(Cc2ccc(OCC(F)(F)F)cc2)CCN1Cc1ccccc1 ZINC000108080901 526501535 /nfs/dbraw/zinc/50/15/35/526501535.db2.gz GZBRRDSGMXQIJQ-LJQANCHMSA-N 0 0 389.421 3.838 50 30 GHEARN C=C(C)CNC(=O)C1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1 ZINC000012439566 526611442 /nfs/dbraw/zinc/61/14/42/526611442.db2.gz ZXLOMJSVKSHWAU-UHFFFAOYSA-N 0 0 376.504 3.541 50 30 GHEARN NC(=NOCc1csc(Br)c1)c1cccnc1N1CCCCC1 ZINC000058498085 526804702 /nfs/dbraw/zinc/80/47/02/526804702.db2.gz BEFIHPONUXKZDR-UHFFFAOYSA-N 0 0 395.326 3.733 50 30 GHEARN O=S(=O)(N/N=C/c1ccccc1Cl)c1ccc(-c2ccccn2)s1 ZINC000001038144 527203045 /nfs/dbraw/zinc/20/30/45/527203045.db2.gz JYBGIZKTIGFCIB-YBFXNURJSA-N 0 0 377.878 3.776 50 30 GHEARN C=CCn1c(SCc2ccccc2C(N)=O)nnc1-c1cccc(OC)c1 ZINC000096289376 527342993 /nfs/dbraw/zinc/34/29/93/527342993.db2.gz NWYXNXJFLNIZNH-UHFFFAOYSA-N 0 0 380.473 3.531 50 30 GHEARN CCOC(=O)CO/N=C/c1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1 ZINC000091695265 528822675 /nfs/dbraw/zinc/82/26/75/528822675.db2.gz VCEJBSQDXLFJEL-FOKLQQMPSA-N 0 0 395.381 3.747 50 30 GHEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2cccnc2)cc1 ZINC000046127607 570210510 /nfs/dbraw/zinc/21/05/10/570210510.db2.gz XTDMHYUXCKDXJQ-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN O=C(N=C(NCc1cccnc1)Nc1cccc(F)c1)c1ccc(F)c(F)c1 ZINC000046128171 570210555 /nfs/dbraw/zinc/21/05/55/570210555.db2.gz ZBXMTEZFQJBQNA-UHFFFAOYSA-N 0 0 384.361 3.897 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2ccc(F)cc2)NC[C@@H]2CCCO2)cc1 ZINC000046129021 570210872 /nfs/dbraw/zinc/21/08/72/570210872.db2.gz QIWBZHMNWZYIMG-IBGZPJMESA-N 0 0 385.439 3.601 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1cccc(F)c1 ZINC000046131740 570211973 /nfs/dbraw/zinc/21/19/73/570211973.db2.gz XSWRHNYBUGSGJJ-OAHLLOKOSA-N 0 0 393.821 3.995 50 30 GHEARN C=CCC(O)(CC=C)CNC(=O)c1csc2nc(-c3cccc(OC)c3)cn12 ZINC000012432352 570237807 /nfs/dbraw/zinc/23/78/07/570237807.db2.gz NAPMWDVNYSCCNT-UHFFFAOYSA-N 0 0 397.500 3.685 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccco1 ZINC000001129808 570245170 /nfs/dbraw/zinc/24/51/70/570245170.db2.gz AMKHSLABELVSIU-SPLOXXLWSA-N 0 0 381.403 3.953 50 30 GHEARN COC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000002096552 570274603 /nfs/dbraw/zinc/27/46/03/570274603.db2.gz WTJXADHVECEBTL-UHFFFAOYSA-N 0 0 397.193 3.880 50 30 GHEARN CN(CCC#N)S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000002142769 570275730 /nfs/dbraw/zinc/27/57/30/570275730.db2.gz ZBZCNKZIXCGBSN-UHFFFAOYSA-N 0 0 395.824 3.575 50 30 GHEARN C(=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Cc1ccccc1 ZINC000002186457 570277806 /nfs/dbraw/zinc/27/78/06/570277806.db2.gz ZHCCBUOEUSYRPQ-ZQUUHJABSA-N 0 0 391.523 3.963 50 30 GHEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccc(Br)cc2)cc1 ZINC000002546700 570290332 /nfs/dbraw/zinc/29/03/32/570290332.db2.gz MVCGORZJKUWALD-RQZCQDPDSA-N 0 0 375.251 3.584 50 30 GHEARN CCC(=O)c1ccc(OCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 ZINC000022975987 570296937 /nfs/dbraw/zinc/29/69/37/570296937.db2.gz KMYGWRDXONSBAL-UHFFFAOYSA-N 0 0 389.373 3.845 50 30 GHEARN C=CCSc1nnc(NC(=O)C2=C(c3ccccc3)SCCO2)s1 ZINC000012321879 570313152 /nfs/dbraw/zinc/31/31/52/570313152.db2.gz YGRDNOOQUWIMQE-UHFFFAOYSA-N 0 0 377.516 3.887 50 30 GHEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccc4ncsc4c3)CC2)cc1 ZINC000023752697 570332594 /nfs/dbraw/zinc/33/25/94/570332594.db2.gz BYZWBBZVRXKYFC-UHFFFAOYSA-N 0 0 376.485 3.516 50 30 GHEARN O=S(=O)(/N=C\N1CCCCC1)c1ccccc1-c1nnc(-c2ccccc2)o1 ZINC000006167625 570372276 /nfs/dbraw/zinc/37/22/76/570372276.db2.gz HAXRZRCATRFEPD-QNGOZBTKSA-N 0 0 396.472 3.607 50 30 GHEARN COc1cccc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)c1OC ZINC000090610460 570385971 /nfs/dbraw/zinc/38/59/71/570385971.db2.gz UTWCWFWIRGPYIG-UHFFFAOYSA-N 0 0 393.361 3.535 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccncc2)C1=O ZINC000004607704 570387083 /nfs/dbraw/zinc/38/70/83/570387083.db2.gz WMYYRMBLFHAUOP-PTNGSMBKSA-N 0 0 397.412 3.533 50 30 GHEARN C=CCN(c1ccc(C(=O)Nc2ccccc2SC)cc1)S(C)(=O)=O ZINC000002879475 570390683 /nfs/dbraw/zinc/39/06/83/570390683.db2.gz SXUXGVRTOPDOEM-UHFFFAOYSA-N 0 0 376.503 3.613 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)c1 ZINC000004916319 570418092 /nfs/dbraw/zinc/41/80/92/570418092.db2.gz IIKMVOUGCBXNCD-KDOFPFPSSA-N 0 0 395.430 3.847 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1 ZINC000005045154 570425551 /nfs/dbraw/zinc/42/55/51/570425551.db2.gz SZBWMLCHSOKLSC-HXUWFJFHSA-N 0 0 395.455 3.537 50 30 GHEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NC1=NN(c2ccccc2)CC1 ZINC000005338368 570434690 /nfs/dbraw/zinc/43/46/90/570434690.db2.gz GSWRMUSQGWTUJV-UHFFFAOYSA-N 0 0 395.297 3.967 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005446331 570439957 /nfs/dbraw/zinc/43/99/57/570439957.db2.gz MOXNJZXPFPKWSM-ICSRJNTNSA-N 0 0 377.440 3.752 50 30 GHEARN C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CCOC)C2=O)cc1OC ZINC000002984568 570535519 /nfs/dbraw/zinc/53/55/19/570535519.db2.gz WDFNKXLQEYFQGS-UVTDQMKNSA-N 0 0 399.921 3.761 50 30 GHEARN O=C1N/C(=N/N=C/c2cccs2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000009108643 570549355 /nfs/dbraw/zinc/54/93/55/570549355.db2.gz WXBLETVCMNYDOC-LFMVTYOGSA-N 0 0 394.319 3.675 50 30 GHEARN COc1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(-c4cccc(O)c4)nn32)cc1 ZINC000006732504 570557228 /nfs/dbraw/zinc/55/72/28/570557228.db2.gz NVYRELADKXNHTB-HXUWFJFHSA-N 0 0 388.427 3.681 50 30 GHEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 ZINC000009483224 570558950 /nfs/dbraw/zinc/55/89/50/570558950.db2.gz QOPSXXPPOIGDMS-HNNXBMFYSA-N 0 0 393.487 3.860 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@@H]1c1nc2ccccn2c1Br ZINC000072312171 570565352 /nfs/dbraw/zinc/56/53/52/570565352.db2.gz OUSPEPYDIQCAMO-KRWDZBQOSA-N 0 0 383.249 3.849 50 30 GHEARN O=C(Nc1ccc(Br)cn1)C(F)(F)C(F)(F)OC(F)(F)F ZINC000005390867 570582512 /nfs/dbraw/zinc/58/25/12/570582512.db2.gz QYSNAISWJGFQSL-UHFFFAOYSA-N 0 0 385.033 3.547 50 30 GHEARN COc1ccc2[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nc2c1 ZINC000004252316 570622654 /nfs/dbraw/zinc/62/26/54/570622654.db2.gz HYPZMBGFMQXFBJ-UHFFFAOYSA-N 0 0 384.486 3.724 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)C1CC1 ZINC000006866311 570655016 /nfs/dbraw/zinc/65/50/16/570655016.db2.gz COBAANYMGQDTQQ-INIZCTEOSA-N 0 0 396.512 3.756 50 30 GHEARN COc1ccc(CNC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1 ZINC000000915349 570725622 /nfs/dbraw/zinc/72/56/22/570725622.db2.gz FECJAXDSMJWFSK-UHFFFAOYSA-N 0 0 393.468 3.532 50 30 GHEARN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]21 ZINC000253498712 570733117 /nfs/dbraw/zinc/73/31/17/570733117.db2.gz GWEKWJOSBYDYDP-SIUHWTPJSA-N 0 0 398.499 3.913 50 30 GHEARN C=CCn1c(SCC(=O)OCC)nc2scc(-c3ccccc3)c2c1=O ZINC000004426045 570759716 /nfs/dbraw/zinc/75/97/16/570759716.db2.gz LXKWVDDFAOWSOL-UHFFFAOYSA-N 0 0 386.498 3.966 50 30 GHEARN Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(OCCN3CCOCC3)n2)cc1 ZINC000036646310 570777265 /nfs/dbraw/zinc/77/72/65/570777265.db2.gz DWCZNUWPIIAGIK-UHFFFAOYSA-N 0 0 389.455 3.900 50 30 GHEARN CCN(CC)C(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCCC2 ZINC000005866131 570798020 /nfs/dbraw/zinc/79/80/20/570798020.db2.gz IVOMMUDFLRDXAL-UHFFFAOYSA-N 0 0 380.517 3.855 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000032769756 570804035 /nfs/dbraw/zinc/80/40/35/570804035.db2.gz SXQAFVOVRFIXJQ-CQSZACIVSA-N 0 0 382.869 3.738 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3C[C@H](C)O[C@@H](C)C3)C2=O)cc1C ZINC000004492226 570809651 /nfs/dbraw/zinc/80/96/51/570809651.db2.gz XFGYCGMCYMQGTR-ZSXCCPFRSA-N 0 0 377.488 3.838 50 30 GHEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1 ZINC000032788709 570810476 /nfs/dbraw/zinc/81/04/76/570810476.db2.gz RGFFHCJBGPFEEG-NRFANRHFSA-N 0 0 389.430 3.707 50 30 GHEARN COc1cc2c(cc1OC)-c1cc(-c3ccccc3F)c(C#N)c(=N)n1CC2 ZINC000101364161 570820219 /nfs/dbraw/zinc/82/02/19/570820219.db2.gz XWCYXCZWWLIHOJ-UHFFFAOYSA-N 0 0 375.403 3.886 50 30 GHEARN COC(=O)/C=C1/S/C(=N\c2ccc(F)c(Cl)c2)N(Cc2ccco2)C1=O ZINC000004699827 570843671 /nfs/dbraw/zinc/84/36/71/570843671.db2.gz YWGILUOPFOPGAG-GUVYHVJLSA-N 0 0 394.811 3.892 50 30 GHEARN C=CCOC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)o1 ZINC000004656265 570875263 /nfs/dbraw/zinc/87/52/63/570875263.db2.gz PBXNTLLIOGAABP-ACCUITESSA-N 0 0 376.206 3.542 50 30 GHEARN CCc1ccc(CC)c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1 ZINC000007564409 570884627 /nfs/dbraw/zinc/88/46/27/570884627.db2.gz BQJDBTQPBJACLR-UHFFFAOYSA-N 0 0 378.428 3.703 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(Cn2cccn2)cc1 ZINC000024508183 570884912 /nfs/dbraw/zinc/88/49/12/570884912.db2.gz XWDQDPAIJPKKJR-UHFFFAOYSA-N 0 0 383.373 3.732 50 30 GHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(F)cc3)N2C1=S ZINC000004026332 570904526 /nfs/dbraw/zinc/90/45/26/570904526.db2.gz JHNUCOSZQCMLMG-ICSRJNTNSA-N 0 0 391.471 3.936 50 30 biogenic GHEARN N#Cc1ccc(C(F)(F)F)nc1N(Cc1ccccc1)CC1(O)CCOCC1 ZINC000089832552 570916630 /nfs/dbraw/zinc/91/66/30/570916630.db2.gz RJJSFNNIHXWAAH-UHFFFAOYSA-N 0 0 391.393 3.520 50 30 GHEARN N#Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(Br)cn3)CC2)cc1 ZINC000047262042 570950453 /nfs/dbraw/zinc/95/04/53/570950453.db2.gz PHFZEYXEPHIUBE-UHFFFAOYSA-N 0 0 399.292 3.566 50 30 GHEARN CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2)cc1 ZINC000002521966 570965872 /nfs/dbraw/zinc/96/58/72/570965872.db2.gz YJNPRWYDSSQDMD-HYARGMPZSA-N 0 0 385.489 3.513 50 30 GHEARN CC(C)c1ccc(-n2nnnc2SCC(=O)NC2(C#N)CCCCCC2)cc1 ZINC000012745959 570988998 /nfs/dbraw/zinc/98/89/98/570988998.db2.gz YHCKEBDEIQIASQ-UHFFFAOYSA-N 0 0 398.536 3.611 50 30 GHEARN CN(C)/C=C(/C(=O)c1ccccc1Cl)c1nnnn1-c1ccc(Cl)cc1 ZINC000109012755 570995204 /nfs/dbraw/zinc/99/52/04/570995204.db2.gz DDJMRKKMELAVHB-PTNGSMBKSA-N 0 0 388.258 3.755 50 30 GHEARN CCCSc1nc2sc3c(c2c(-n2ncc(C#N)c2N)n1)C[C@H](C)CC3 ZINC000004810852 570997918 /nfs/dbraw/zinc/99/79/18/570997918.db2.gz BPAPOPKXPYEWIU-SNVBAGLBSA-N 0 0 384.534 3.958 50 30 GHEARN Cc1nnc(N=C(n2ccnc2)N2N=C(C)S[C@H]2c2ccc(C)cc2)s1 ZINC000252616603 571018497 /nfs/dbraw/zinc/01/84/97/571018497.db2.gz KBOONHVZIJDWBF-HNNXBMFYSA-N 0 0 383.506 3.968 50 30 GHEARN COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1OCC#N ZINC000252621980 571033950 /nfs/dbraw/zinc/03/39/50/571033950.db2.gz NLNKSHWBZXATHB-FNUYTPMSSA-N 0 0 379.441 3.831 50 30 GHEARN CCc1c(C)sc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)c1C#N ZINC000002601676 861413852 /nfs/dbraw/zinc/41/38/52/861413852.db2.gz HQKPOGYQDWXZMV-UHFFFAOYSA-N 0 0 375.454 3.631 50 30 GHEARN Cc1cccc(-c2noc(CN3CCC[N@H+](Cc4ccc(C#N)cc4)CC3)n2)c1 ZINC000029712136 862046487 /nfs/dbraw/zinc/04/64/87/862046487.db2.gz TXWWYTWYVJBTBA-UHFFFAOYSA-N 0 0 387.487 3.625 50 30 GHEARN CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c2ccccc2c1=O ZINC000003128405 862206099 /nfs/dbraw/zinc/20/60/99/862206099.db2.gz ICYOSXUDSDTMMM-UHFFFAOYSA-N 0 0 378.741 3.840 50 30 GHEARN CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000002325183 855238506 /nfs/dbraw/zinc/23/85/06/855238506.db2.gz PCRJGJIYOXGVSN-GOSISDBHSA-N 0 0 386.455 3.751 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(O)c1 ZINC000008643173 856309439 /nfs/dbraw/zinc/30/94/39/856309439.db2.gz XNAWDLJFBUNPLR-LJQANCHMSA-N 0 0 375.380 3.764 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H](C)OCC(C)C)c2)c1 ZINC000040092043 856659593 /nfs/dbraw/zinc/65/95/93/856659593.db2.gz GHOWUTIJSHZISX-QGZVFWFLSA-N 0 0 379.456 3.873 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O ZINC000010093243 857406830 /nfs/dbraw/zinc/40/68/30/857406830.db2.gz VLJKYMNQIYCEPP-BZUAXINKSA-N 0 0 385.533 3.568 50 30 GHEARN N#Cc1cccc(S(=O)(=O)NCc2cccc(COCc3ccccc3)c2)c1 ZINC000032442004 862926753 /nfs/dbraw/zinc/92/67/53/862926753.db2.gz YHDUVOYHVQRGRP-UHFFFAOYSA-N 0 0 392.480 3.754 50 30 GHEARN N#Cc1ccccc1CN1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000027772002 857970354 /nfs/dbraw/zinc/97/03/54/857970354.db2.gz YVYVKGVOVOOZDQ-UHFFFAOYSA-N 0 0 375.394 3.775 50 30 GHEARN Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1 ZINC000002428587 858851983 /nfs/dbraw/zinc/85/19/83/858851983.db2.gz GDJMDNKIUMOLIR-LJQANCHMSA-N 0 0 392.484 3.577 50 30 GHEARN C=CCC(=O)N1CCc2ccc(NC(=O)CCc3ccccc3OC)cc2C1 ZINC000012192408 859277905 /nfs/dbraw/zinc/27/79/05/859277905.db2.gz UEABRDCYMVQRDQ-UHFFFAOYSA-N 0 0 378.472 3.727 50 30 GHEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1coc(COc2ccc3c(c2)OCO3)n1 ZINC000012593834 859447914 /nfs/dbraw/zinc/44/79/14/859447914.db2.gz NSUDPTPGFGWULO-HUUCEWRRSA-N 0 0 382.416 3.718 50 30 GHEARN N#Cc1c(NC(=O)[C@H](c2ccccc2)N2CCOCC2)sc2c1CCCC2 ZINC000019882326 860419598 /nfs/dbraw/zinc/41/95/98/860419598.db2.gz BVIDDSFMQLHQTR-IBGZPJMESA-N 0 0 381.501 3.511 50 30 GHEARN CC(C)n1cnnc1SCC(=O)Nc1ccccc1S[C@H](C)CC#N ZINC000095953353 860716719 /nfs/dbraw/zinc/71/67/19/860716719.db2.gz JOSWKBZYXRKYGV-CYBMUJFWSA-N 0 0 375.523 3.984 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1Cc1cccc(C#N)c1 ZINC000096002685 860744107 /nfs/dbraw/zinc/74/41/07/860744107.db2.gz BFLXJSNSUQNLNP-QGZVFWFLSA-N 0 0 378.398 3.507 50 30 GHEARN CC[S@](=O)c1c(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N ZINC000021298373 860763004 /nfs/dbraw/zinc/76/30/04/860763004.db2.gz FNELVJVBIYMIMC-XMMPIXPASA-N 0 0 397.209 3.779 50 30 in-vitro GHEARN C=CCOc1ccc(C=Nn2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000252639341 871755718 /nfs/dbraw/zinc/75/57/18/871755718.db2.gz YJSGBSNKWATKHZ-UHFFFAOYSA-N 0 0 395.484 3.792 50 30 GHEARN COc1ccc(NC(=O)c2ccc(CON=C(N)c3ccccc3)cc2)cc1 ZINC000039992581 895016475 /nfs/dbraw/zinc/01/64/75/895016475.db2.gz MSRPDSOHRTWWKR-UHFFFAOYSA-N 0 0 375.428 3.785 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000005163376 914659017 /nfs/dbraw/zinc/65/90/17/914659017.db2.gz UEXVOWYQFWDWPJ-ZDUSSCGKSA-N 0 0 382.486 3.603 50 30 GHEARN O=C(C=Cc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000096585680 914801128 /nfs/dbraw/zinc/80/11/28/914801128.db2.gz NOXPLEKOKRIZAW-YPKPFQOOSA-N 0 0 397.500 3.589 50 30 GHEARN CC(C)(O)C#Cc1cccc(C(=O)N(Cc2ccsc2)C[C@H]2CCCO2)c1 ZINC000952971195 904650319 /nfs/dbraw/zinc/65/03/19/904650319.db2.gz ITKVFFZIOAZJBF-HXUWFJFHSA-N 0 0 383.513 3.692 50 30 GHEARN Cc1ccc(/C=C\C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)s1 ZINC000097044521 915366877 /nfs/dbraw/zinc/36/68/77/915366877.db2.gz KWHDJVMVOLIQKT-SREVYHEPSA-N 0 0 394.456 3.538 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000098002251 916070114 /nfs/dbraw/zinc/07/01/14/916070114.db2.gz JXXZXZNVHZMIJP-RAXLEYEMSA-N 0 0 390.483 3.686 50 30 GHEARN CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000034687349 932649404 /nfs/dbraw/zinc/64/94/04/932649404.db2.gz POFUBAQQTGOKQH-WHYMJUELSA-N 0 0 393.399 3.875 50 30 GHEARN COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(F)cc2)cc1OC ZINC000004516886 230835186 /nfs/dbraw/zinc/83/51/86/230835186.db2.gz GJIJRVFDOLHEOE-UHFFFAOYSA-N 0 0 394.406 3.872 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccncc2)c1 ZINC000016736691 230897262 /nfs/dbraw/zinc/89/72/62/230897262.db2.gz BWKPUNPFUUCVKR-QGZVFWFLSA-N 0 0 391.452 3.938 50 30 GHEARN O=C(/C=C\c1cccnc1)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1 ZINC000096792782 231001189 /nfs/dbraw/zinc/00/11/89/231001189.db2.gz MDOHEXHEZZFDSC-XGICHPGQSA-N 0 0 396.443 3.595 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=N/N1CCN(c2ccc(Cl)cc2)CC1 ZINC000001211427 212229644 /nfs/dbraw/zinc/22/96/44/212229644.db2.gz LGNSNTFKQUBFOR-HYARGMPZSA-N 0 0 389.883 3.522 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208905 212229019 /nfs/dbraw/zinc/22/90/19/212229019.db2.gz FABCELLRKBHMHK-MRXNPFEDSA-N 0 0 395.396 3.694 50 30 GHEARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccccc1C#N ZINC000001205608 212228851 /nfs/dbraw/zinc/22/88/51/212228851.db2.gz IEDOJNCYQKUGRN-MFOYZWKCSA-N 0 0 382.466 3.635 50 30 GHEARN N#CC1(c2ccccc2)CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000001112191 212217942 /nfs/dbraw/zinc/21/79/42/212217942.db2.gz SPVUTQDZIWSCNY-LJQANCHMSA-N 0 0 393.874 3.529 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12 ZINC000001060751 212212736 /nfs/dbraw/zinc/21/27/36/212212736.db2.gz YFZFZTMSOIYRNK-LQDNNDEMSA-N 0 0 397.405 3.575 50 30 GHEARN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(F)cc1 ZINC000000870236 212192175 /nfs/dbraw/zinc/19/21/75/212192175.db2.gz LSFQNRBVPUTPPX-JJXNMMKVSA-N 0 0 389.427 3.945 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(O)c1 ZINC000000861513 212189581 /nfs/dbraw/zinc/18/95/81/212189581.db2.gz VFRXBCYJTPBJHI-VGSWGCGISA-N 0 0 389.451 3.927 50 30 GHEARN COC(=O)[C@H](C)Oc1ccc2c(c1C)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000006167227 212147899 /nfs/dbraw/zinc/14/78/99/212147899.db2.gz HYMDHKMEHHDYTB-JFENUBAZSA-N 0 0 398.411 3.569 50 30 biogenic GHEARN C=CCOc1ccc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3)OC2=O)cc1OCC ZINC000002081034 212101659 /nfs/dbraw/zinc/10/16/59/212101659.db2.gz QESVTSMSJUKKGL-BOPFTXTBSA-N 0 0 394.383 3.903 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O ZINC000000981581 212100345 /nfs/dbraw/zinc/10/03/45/212100345.db2.gz RYVDHMUODGIOSU-LDADJPATSA-N 0 0 394.452 3.550 50 30 GHEARN C=CCSc1nnc(NC(=O)c2nc(SCC=C)ncc2Cl)s1 ZINC000006748095 212082766 /nfs/dbraw/zinc/08/27/66/212082766.db2.gz CFWOACKXEBUXJZ-UHFFFAOYSA-N 0 0 385.927 3.790 50 30 GHEARN C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(Br)cc1F ZINC000007172105 212082375 /nfs/dbraw/zinc/08/23/75/212082375.db2.gz DPSYXIVSFKZLMP-SECBINFHSA-N 0 0 399.289 3.793 50 30 GHEARN COc1cc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc(OC)c1OC ZINC000002659990 220549876 /nfs/dbraw/zinc/54/98/76/220549876.db2.gz HMPWMODWSSQYKM-UHFFFAOYSA-N 0 0 395.440 3.960 50 30 GHEARN CCN1C(=O)/C(=C/c2cn(CCC#N)nc2-c2ccc(F)cc2)SC1=S ZINC000002824905 220571996 /nfs/dbraw/zinc/57/19/96/220571996.db2.gz YJOUENSLEHTJPQ-GDNBJRDFSA-N 0 0 386.477 3.824 50 30 GHEARN COc1cccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OC)cc32)c1 ZINC000004669210 220744409 /nfs/dbraw/zinc/74/44/09/220744409.db2.gz YJJYULPVWISXGY-OQKWZONESA-N 0 0 385.489 3.956 50 30 GHEARN COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cn(C)c3ccccc13)C2=O ZINC000009421882 533209498 /nfs/dbraw/zinc/20/94/98/533209498.db2.gz CBIZPZSLLHMFCR-NLLJVSSUSA-N 0 0 377.396 3.735 50 30 GHEARN COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000007429263 220997672 /nfs/dbraw/zinc/99/76/72/220997672.db2.gz BJHAQAHXDQGLGI-UHFFFAOYSA-N 0 0 398.484 3.622 50 30 GHEARN C[C@@H](Nc1ccc(I)cc1)C(=O)Nc1ccccc1C#N ZINC000007225015 220990056 /nfs/dbraw/zinc/99/00/56/220990056.db2.gz YSFCWOXSKCQRAJ-LLVKDONJSA-N 0 0 391.212 3.602 50 30 GHEARN C=CCN1c2cc(NC(=O)c3cccc(OC)c3)ccc2OCC(C)(C)C1=O ZINC000008959587 221065225 /nfs/dbraw/zinc/06/52/25/221065225.db2.gz IDCCQOXRFTVDEZ-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)CC(C)(C)CC1=N2 ZINC000009058843 221069196 /nfs/dbraw/zinc/06/91/96/221069196.db2.gz VRVAPVCXDIPDCB-HNNXBMFYSA-N 0 0 385.449 3.566 50 30 GHEARN C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCCCC1 ZINC000010343849 221101716 /nfs/dbraw/zinc/10/17/16/221101716.db2.gz KALCHXKBJOMCIT-INIZCTEOSA-N 0 0 381.520 3.963 50 30 GHEARN C[C@H](CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1)c1nc2ccccc2n1C(F)F ZINC000010638669 221105998 /nfs/dbraw/zinc/10/59/98/221105998.db2.gz OPNQIOIMZPGCGG-ZIAGYGMSSA-N 0 0 398.413 3.990 50 30 GHEARN N#Cc1c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cn2ccccc12 ZINC000012745357 221223919 /nfs/dbraw/zinc/22/39/19/221223919.db2.gz PWRAKHKUPFVDGT-UHFFFAOYSA-N 0 0 385.393 3.547 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cccc(C#N)c2)cs1 ZINC000012856164 221238309 /nfs/dbraw/zinc/23/83/09/221238309.db2.gz AGQACSPXZTZEIV-UHFFFAOYSA-N 0 0 381.482 3.742 50 30 GHEARN Cc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2c(F)cccc2Cl)n1 ZINC000012867547 221239774 /nfs/dbraw/zinc/23/97/74/221239774.db2.gz TWNWALZDEMJXOP-UHFFFAOYSA-N 0 0 378.860 3.508 50 30 GHEARN C=CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000013518581 221270427 /nfs/dbraw/zinc/27/04/27/221270427.db2.gz ARJQWGDGOORFME-OAQYLSRUSA-N 0 0 394.496 3.779 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc(Br)c1O ZINC000014198956 221304095 /nfs/dbraw/zinc/30/40/95/221304095.db2.gz RECIMLADFYBQIF-DUXPYHPUSA-N 0 0 375.218 3.994 50 30 GHEARN N#Cc1ccc(CN2CCCN(C(=O)c3cc4ccccc4cc3O)CC2)cc1 ZINC000014249670 221306909 /nfs/dbraw/zinc/30/69/09/221306909.db2.gz CIWGKAFRWPLTPV-UHFFFAOYSA-N 0 0 385.467 3.765 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018197370 221389683 /nfs/dbraw/zinc/38/96/83/221389683.db2.gz YXBIBRAWAVPYQB-SGTLLEGYSA-N 0 0 393.428 3.664 50 30 GHEARN CCCCOc1ccc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc1 ZINC000018240439 221391205 /nfs/dbraw/zinc/39/12/05/221391205.db2.gz LWTMTVUSTLSHFM-UHFFFAOYSA-N 0 0 381.461 3.764 50 30 GHEARN COCCCCN1C(=O)[C@H](Oc2ccc(C)cc2C)[C@H]1c1ccc(C#N)cc1 ZINC000058157179 222041343 /nfs/dbraw/zinc/04/13/43/222041343.db2.gz PBCORXPKOBXWSJ-FGZHOGPDSA-N 0 0 378.472 3.933 50 30 GHEARN CC(C)S(=O)(=O)c1nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2s1 ZINC000064747875 222080352 /nfs/dbraw/zinc/08/03/52/222080352.db2.gz HLHRYXXFNFPFND-UHFFFAOYSA-N 0 0 385.470 3.602 50 30 GHEARN Cc1nnsc1CN(C)Cc1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000065456596 222129838 /nfs/dbraw/zinc/12/98/38/222129838.db2.gz QZIXDWHGWJFYMI-UHFFFAOYSA-N 0 0 383.502 3.664 50 30 GHEARN Cc1cccc(N2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)CC2=O)c1C ZINC000069610423 222175420 /nfs/dbraw/zinc/17/54/20/222175420.db2.gz YZSDVCPWGBEAMN-CQSZACIVSA-N 0 0 379.485 3.717 50 30 GHEARN COC(=O)N1CCc2ccc(F)cc2[C@H]1C(=O)Nc1cc(Cl)ccc1C#N ZINC000077200036 222276069 /nfs/dbraw/zinc/27/60/69/222276069.db2.gz MSTKGHATZKEGLL-KRWDZBQOSA-N 0 0 387.798 3.655 50 30 GHEARN C#CCN(C(=O)CCc1nnc([C@@H](OC)c2ccccc2)o1)C1CCCCC1 ZINC000012707380 518253724 /nfs/dbraw/zinc/25/37/24/518253724.db2.gz LBGGNXQKGOGNPU-NRFANRHFSA-N 0 0 381.476 3.533 50 30 GHEARN C#CCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC ZINC000019973812 518324520 /nfs/dbraw/zinc/32/45/20/518324520.db2.gz RTQBPJBAIMBYBL-UHFFFAOYSA-N 0 0 391.467 3.798 50 30 GHEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(OC(C)C)cc1 ZINC000100910412 518340981 /nfs/dbraw/zinc/34/09/81/518340981.db2.gz ULAPPRRDOSTJTP-DQRAZIAOSA-N 0 0 380.469 3.873 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(C(=O)OC)cc1 ZINC000100910236 518341162 /nfs/dbraw/zinc/34/11/62/518341162.db2.gz ZOWNEUCXQKDARL-VZCXRCSSSA-N 0 0 384.844 3.517 50 30 GHEARN C=C(C)CN(CC)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009367510 518598289 /nfs/dbraw/zinc/59/82/89/518598289.db2.gz CMZZGPRHMZXOEA-UHFFFAOYSA-N 0 0 376.453 3.665 50 30 GHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccc(C)cc4)on3)cc21 ZINC000032593402 518835940 /nfs/dbraw/zinc/83/59/40/518835940.db2.gz VFJGPIJNNCONNK-UHFFFAOYSA-N 0 0 389.411 3.814 50 30 GHEARN C=CCNC(=O)[C@H](CC)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(C)=O)CC2 ZINC000037603893 518926512 /nfs/dbraw/zinc/92/65/12/518926512.db2.gz AGDQYUAKLMENHY-XZOQPEGZSA-N 0 0 392.499 3.640 50 30 GHEARN C=CCNC(=O)c1ccc(-n2nc(Sc3ccc(Cl)cc3)ccc2=O)cc1 ZINC000032998934 518934360 /nfs/dbraw/zinc/93/43/60/518934360.db2.gz DZLWCRLZIKTQNP-UHFFFAOYSA-N 0 0 397.887 3.953 50 30 GHEARN C=CCOc1ccc(/C=C2/SC(=O)N(CN3CCCCC3)C2=O)cc1OC ZINC000019853759 519012917 /nfs/dbraw/zinc/01/29/17/519012917.db2.gz HCJFZOYXIBIBSL-QGOAFFKASA-N 0 0 388.489 3.740 50 30 GHEARN C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CC(=O)Nc2ccc(OC)cc21 ZINC000055576386 519067154 /nfs/dbraw/zinc/06/71/54/519067154.db2.gz VUCPXVPAVDURHO-LJQANCHMSA-N 0 0 394.471 3.735 50 30 GHEARN C=CCc1cc(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)cc(OC)c1OC ZINC000032841430 519128346 /nfs/dbraw/zinc/12/83/46/519128346.db2.gz NYYIAQYUEQLMDU-UHFFFAOYSA-N 0 0 397.471 3.866 50 30 GHEARN C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccccc1F ZINC000004816085 519203004 /nfs/dbraw/zinc/20/30/04/519203004.db2.gz DECPGMVVOQRMDJ-UHFFFAOYSA-N 0 0 394.475 3.952 50 30 GHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccccc1OC ZINC000101284499 520039652 /nfs/dbraw/zinc/03/96/52/520039652.db2.gz JAYOWSNLJAJRIP-IBGZPJMESA-N 0 0 399.495 3.874 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@H]1c1ccccc1[N+](=O)[O-] ZINC000059515168 520059351 /nfs/dbraw/zinc/05/93/51/520059351.db2.gz FQXLZPKDONIMJN-SFHVURJKSA-N 0 0 399.451 3.642 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)ccc1OC ZINC000100071910 520059602 /nfs/dbraw/zinc/05/96/02/520059602.db2.gz VBWGEWAWXWJSEI-LJQANCHMSA-N 0 0 390.480 3.845 50 30 GHEARN CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OC ZINC000002088450 520322799 /nfs/dbraw/zinc/32/27/99/520322799.db2.gz CNOAQDPVPLRAFR-PXLXIMEGSA-N 0 0 398.484 3.950 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(C)cc2)SC(=Cc2ccc(O)c(O)c2)C1=O ZINC000036258105 520533447 /nfs/dbraw/zinc/53/34/47/520533447.db2.gz GPBXZQAXGURDMH-GZTJUZNOSA-N 0 0 397.452 3.950 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc3c(c2)OCO3)C1=O ZINC000001025828 520539667 /nfs/dbraw/zinc/53/96/67/520539667.db2.gz IIABLAMILDIEAR-GZTJUZNOSA-N 0 0 395.436 3.959 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102927761 520557629 /nfs/dbraw/zinc/55/76/29/520557629.db2.gz KFYROUBZDOBMHR-GHNGSUTGSA-N 0 0 380.400 3.817 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000019880690 520823257 /nfs/dbraw/zinc/82/32/57/520823257.db2.gz PCTMJCWBIMNOGY-HSZRJFAPSA-N 0 0 388.467 3.835 50 30 GHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)o1 ZINC000002190624 521709768 /nfs/dbraw/zinc/70/97/68/521709768.db2.gz UOZNIPKLLFWIDY-IBGZPJMESA-N 0 0 375.490 3.852 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c2)c1 ZINC000024778463 522190952 /nfs/dbraw/zinc/19/09/52/522190952.db2.gz XOFAWNRWGYTILV-QHCPKHFHSA-N 0 0 397.430 3.815 50 30 GHEARN CN(CC(=O)N(C)C1(C#N)CCCCC1)Cc1ccc(Br)cc1 ZINC000032751428 522421620 /nfs/dbraw/zinc/42/16/20/522421620.db2.gz BNTNLYXKZVIGJZ-UHFFFAOYSA-N 0 0 378.314 3.566 50 30 GHEARN CN(CCOc1ccc(Cl)cc1)CC(=O)N(CCC#N)c1ccccc1F ZINC000006977063 522908449 /nfs/dbraw/zinc/90/84/49/522908449.db2.gz UYEPDNOMSMQOCF-UHFFFAOYSA-N 0 0 389.858 3.737 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102494842 523273917 /nfs/dbraw/zinc/27/39/17/523273917.db2.gz KENINRPHHFNZDP-LFVOPCPISA-N 0 0 383.444 3.861 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000008378481 523276889 /nfs/dbraw/zinc/27/68/89/523276889.db2.gz VBBWUPZYJNTTKO-LNYGYFNRSA-N 0 0 395.430 3.840 50 30 GHEARN COCCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1 ZINC000004598894 523785587 /nfs/dbraw/zinc/78/55/87/523785587.db2.gz SMJHQXCVULARON-PQDITWEDSA-N 0 0 384.457 3.651 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F ZINC000102861184 523789862 /nfs/dbraw/zinc/78/98/62/523789862.db2.gz AVMAQCYDQDRNSK-GROYHEBESA-N 0 0 389.810 3.547 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)Nc2cccnc2)=C(C)NC2=C1C(=O)CCC2 ZINC000020068983 524802884 /nfs/dbraw/zinc/80/28/84/524802884.db2.gz ZJRJUQXBSFSDFV-NRFANRHFSA-N 0 0 389.455 3.697 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)CSc2ccc(F)cc2)cc1 ZINC000022203520 524895817 /nfs/dbraw/zinc/89/58/17/524895817.db2.gz MFJBHLWHYUFPLP-UHFFFAOYSA-N 0 0 386.448 3.716 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2)cc1 ZINC000003452657 524897312 /nfs/dbraw/zinc/89/73/12/524897312.db2.gz DDNSIDGXPQVGRV-UHFFFAOYSA-N 0 0 377.473 3.615 50 30 GHEARN C[C@@H](OC(=O)/C=C/c1cccc2cccnc12)C(=O)NC1(C#N)CCCCC1 ZINC000014812099 525883012 /nfs/dbraw/zinc/88/30/12/525883012.db2.gz YMTUYHCRDFSXSR-SIFUEBAJSA-N 0 0 377.444 3.522 50 30 GHEARN Cc1c2cccc(Cl)c2oc1C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000011125603 525972980 /nfs/dbraw/zinc/97/29/80/525972980.db2.gz IWUODVVWMZTZKB-HXPMCKFVSA-N 0 0 376.840 3.994 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000102489056 525982496 /nfs/dbraw/zinc/98/24/96/525982496.db2.gz VMZFGBJOFWJYEB-ASBLKLPYSA-N 0 0 383.469 3.657 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000138097573 526501242 /nfs/dbraw/zinc/50/12/42/526501242.db2.gz RLWFGRFNTJCAKV-FCGDIQPGSA-N 0 0 393.805 3.518 50 30 GHEARN N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002302708 526506022 /nfs/dbraw/zinc/50/60/22/526506022.db2.gz LVAGGXOEXJIDEF-IBGZPJMESA-N 0 0 399.498 3.586 50 30 aggregator GHEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCc1ccccc1 ZINC000017920024 527135898 /nfs/dbraw/zinc/13/58/98/527135898.db2.gz GVAIEOFPJOZEKQ-UHFFFAOYSA-N 0 0 375.497 3.955 50 30 GHEARN C=CCn1c(-c2cccc(Cl)c2)cn2cc(C(=O)N3CCC[C@@H]3C)nc2c1=O ZINC000072409030 527272685 /nfs/dbraw/zinc/27/26/85/527272685.db2.gz ZIPKDUXMDQCJLS-AWEZNQCLSA-N 0 0 396.878 3.627 50 30 GHEARN Nc1nonc1C(=NOCc1ccc(Cl)cc1Cl)Nc1ccccc1 ZINC000017730114 527578854 /nfs/dbraw/zinc/57/88/54/527578854.db2.gz DZTQBKIVGOSLQQ-UHFFFAOYSA-N 0 0 378.219 3.949 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1ccc(C)cc1 ZINC000032972420 527629317 /nfs/dbraw/zinc/62/93/17/527629317.db2.gz HRXZXEZHWGMFHK-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN O=C(/C=C\c1ccc(N2CCOCC2)cc1)c1ccc(N2CCCC2=O)cc1 ZINC000096919911 527655140 /nfs/dbraw/zinc/65/51/40/527655140.db2.gz QNSJANLIDRKRNQ-XGICHPGQSA-N 0 0 376.456 3.546 50 30 GHEARN CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)SC ZINC000005855345 560203668 /nfs/dbraw/zinc/20/36/68/560203668.db2.gz GMAUQNJOSOMMHI-JXAWBTAJSA-N 0 0 399.538 3.770 50 30 in-vitro GHEARN COc1cccc(NC(=NC(=O)c2cccc(F)c2)NCc2cccnc2)c1 ZINC000046127315 570210559 /nfs/dbraw/zinc/21/05/59/570210559.db2.gz FZLUQRDSEMWGKN-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN CCOc1ccc(NC(=NC(=O)c2cccc(F)c2)NC[C@@H]2CCCO2)cc1 ZINC000046129029 570210789 /nfs/dbraw/zinc/21/07/89/570210789.db2.gz JFPHOGNIXOTFKT-IBGZPJMESA-N 0 0 385.439 3.601 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 ZINC000046130964 570211640 /nfs/dbraw/zinc/21/16/40/570211640.db2.gz HCBIKYZCTQCCEZ-MRXNPFEDSA-N 0 0 387.867 3.726 50 30 GHEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@H]2CCCO2)c1 ZINC000046131505 570211996 /nfs/dbraw/zinc/21/19/96/570211996.db2.gz VMJCJVAXMQFROH-QGZVFWFLSA-N 0 0 387.430 3.959 50 30 GHEARN C=CCSc1nnc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)s1 ZINC000008745090 570224121 /nfs/dbraw/zinc/22/41/21/570224121.db2.gz RASMXYBMZIGFEG-OAHLLOKOSA-N 0 0 386.502 3.719 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000051366796 570238453 /nfs/dbraw/zinc/23/84/53/570238453.db2.gz YLJGWZUYNXTAHG-LZKUZYFISA-N 0 0 383.473 3.558 50 30 GHEARN N#Cc1cccc(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)c1 ZINC000006099553 570243112 /nfs/dbraw/zinc/24/31/12/570243112.db2.gz LHOGXGJTSRGLPI-UHFFFAOYSA-N 0 0 378.244 3.639 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001134145 570246783 /nfs/dbraw/zinc/24/67/83/570246783.db2.gz XHEAQFVZHGZKJW-HXUWFJFHSA-N 0 0 395.459 3.575 50 30 GHEARN Cc1cccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)c1C ZINC000113482621 570268793 /nfs/dbraw/zinc/26/87/93/570268793.db2.gz SDKNZXVRLGXNIW-KRWDZBQOSA-N 0 0 378.457 3.618 50 30 GHEARN COc1ccc(OC)c(-c2csc(N=NC(C)c3cccc([N+](=O)[O-])c3)n2)c1 ZINC000043761265 570271393 /nfs/dbraw/zinc/27/13/93/570271393.db2.gz IHHFWIDQHAQOTL-CIAFOILYSA-N 0 0 398.444 3.994 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3C2(C#N)C#N)cc1 ZINC000033400276 570306964 /nfs/dbraw/zinc/30/69/64/570306964.db2.gz UHADSOUEZOITCH-ZRBLBEILSA-N 0 0 397.434 3.602 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1F ZINC000002844206 570307437 /nfs/dbraw/zinc/30/74/37/570307437.db2.gz SHPJEAWNLKKNJO-RNODOKPDSA-N 0 0 381.403 3.953 50 30 GHEARN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435963 570375001 /nfs/dbraw/zinc/37/50/01/570375001.db2.gz ACFMAPKNFKWXQC-DJJJIMSYSA-N 0 0 378.457 3.764 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1cccnc1 ZINC000002832561 570400455 /nfs/dbraw/zinc/40/04/55/570400455.db2.gz PJCSNQPHHZEAMJ-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004906679 570416729 /nfs/dbraw/zinc/41/67/29/570416729.db2.gz NZRPOKBPRTWDSW-PGRDOPGGSA-N 0 0 395.499 3.939 50 30 biogenic GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000004912519 570417514 /nfs/dbraw/zinc/41/75/14/570417514.db2.gz BXSKFMCQJKDMKF-NSHDSACASA-N 0 0 378.266 3.704 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1Br ZINC000004912523 570417539 /nfs/dbraw/zinc/41/75/39/570417539.db2.gz BXSKFMCQJKDMKF-LLVKDONJSA-N 0 0 378.266 3.704 50 30 GHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)ccc1O ZINC000004915667 570418138 /nfs/dbraw/zinc/41/81/38/570418138.db2.gz RFKXHGQELLYRRT-HOCLYGCPSA-N 0 0 381.403 3.544 50 30 GHEARN COc1ccccc1/N=C1/NC(=O)/C(=C\c2cc(Cl)c(O)c(OC)c2)S1 ZINC000004919439 570418350 /nfs/dbraw/zinc/41/83/50/570418350.db2.gz VIDCYFRSSYEGIS-OQLLNIDSSA-N 0 0 390.848 3.954 50 30 GHEARN C[C@H]1CCc2nc(S[C@@H]3CC(=O)N(c4ccccc4)C3=O)c(C#N)cc2C1 ZINC000100631613 570419874 /nfs/dbraw/zinc/41/98/74/570419874.db2.gz AFKSUMBFJPLSIY-SCLBCKFNSA-N 0 0 377.469 3.502 50 30 GHEARN CSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005095476 570428883 /nfs/dbraw/zinc/42/88/83/570428883.db2.gz DTEZKOCMQQTALD-AWEZNQCLSA-N 0 0 385.464 3.832 50 30 GHEARN COc1cc(OC)c(OC)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 ZINC000244715997 570433261 /nfs/dbraw/zinc/43/32/61/570433261.db2.gz LGNSNTFKQUBFOR-UHFFFAOYSA-N 0 0 389.883 3.522 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccccc1F ZINC000005445534 570439901 /nfs/dbraw/zinc/43/99/01/570439901.db2.gz WNYOAAQALJSSLN-HNNXBMFYSA-N 0 0 390.208 3.796 50 30 GHEARN C=CCc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OC)c1OC ZINC000011916902 570448646 /nfs/dbraw/zinc/44/86/46/570448646.db2.gz WQWHUQXCNFJSLL-UHFFFAOYSA-N 0 0 380.444 3.811 50 30 GHEARN COc1cc(C2N=NC(=S)N2N=Cc2sccc2C)cc(OC)c1OC ZINC000005603307 570448675 /nfs/dbraw/zinc/44/86/75/570448675.db2.gz DNFIHOBFZRLQLY-GIJQJNRQSA-N 0 0 390.490 3.512 50 30 GHEARN COc1cc(NC(=O)[C@H](C#N)Cc2ccc3[nH]ccc3c2)cc(OC)c1OC ZINC000061720979 570503407 /nfs/dbraw/zinc/50/34/07/570503407.db2.gz QQZOYJWNWBWRBM-HNNXBMFYSA-N 0 0 379.416 3.515 50 30 GHEARN C=CCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccc(CC)cc2)S1 ZINC000005234040 570523165 /nfs/dbraw/zinc/52/31/65/570523165.db2.gz CMGHXLSERZOYNP-VRMLFSPKSA-N 0 0 393.512 3.978 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccc2c(c1)OCO2 ZINC000005249594 570525475 /nfs/dbraw/zinc/52/54/75/570525475.db2.gz XSUPNJPATATKPY-UKWGHVSLSA-N 0 0 387.347 3.646 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cn(C)c3ccccc23)c1 ZINC000005261461 570531596 /nfs/dbraw/zinc/53/15/96/570531596.db2.gz ROHFBZDKAYJPJE-UHFFFAOYSA-N 0 0 389.455 3.899 50 30 GHEARN C=CCNC(=S)N/N=C(\CC(=O)C(F)(F)F)c1ccc2ccccc2c1 ZINC000005274517 570547969 /nfs/dbraw/zinc/54/79/69/570547969.db2.gz SVDUWJMJGYBGDN-HZHRSRAPSA-N 0 0 379.407 3.716 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005446187 570595261 /nfs/dbraw/zinc/59/52/61/570595261.db2.gz UFHQUTZAFKAWGH-AZUAARDMSA-N 0 0 395.430 3.891 50 30 GHEARN C=CCNC(=O)CCc1nc2onc(-c3ccccc3)c2c(N2CCCCC2)n1 ZINC000065056209 570665276 /nfs/dbraw/zinc/66/52/76/570665276.db2.gz GTYBLSMLCRSNNA-UHFFFAOYSA-N 0 0 391.475 3.510 50 30 GHEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1c(Cl)cccc1Cl ZINC000005626201 570674507 /nfs/dbraw/zinc/67/45/07/570674507.db2.gz DANORGSNBCVLKU-CNHKJKLMSA-N 0 0 379.276 3.635 50 30 GHEARN C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1N)C(=O)Nc1cccc(C#N)c1 ZINC000005626642 570675556 /nfs/dbraw/zinc/67/55/56/570675556.db2.gz RMMBZBAATDBJCB-SECBINFHSA-N 0 0 378.215 3.631 50 30 GHEARN COc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1Br ZINC000005629688 570676008 /nfs/dbraw/zinc/67/60/08/570676008.db2.gz SZRZIRSBOIRLPY-UHFFFAOYSA-N 0 0 376.206 3.600 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)cc1 ZINC000005800497 570693571 /nfs/dbraw/zinc/69/35/71/570693571.db2.gz XKEXMFBTIDBTKE-QGZVFWFLSA-N 0 0 396.424 3.836 50 30 GHEARN C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccccc1C#N ZINC000006913580 570700402 /nfs/dbraw/zinc/70/04/02/570700402.db2.gz CRTXKRJHYMTPAE-LBPRGKRZSA-N 0 0 381.436 3.612 50 30 GHEARN N#CC1CCN(C(=O)NCC2(c3cccc(Br)c3)CCC2)CC1 ZINC000057994790 570705946 /nfs/dbraw/zinc/70/59/46/570705946.db2.gz GCWNRLSZKFVPET-UHFFFAOYSA-N 0 0 376.298 3.816 50 30 GHEARN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000006293533 570741700 /nfs/dbraw/zinc/74/17/00/570741700.db2.gz CBTRSLOBTMRHQT-UHFFFAOYSA-N 0 0 394.456 3.938 50 30 GHEARN Cc1ccc2snc(C(=O)N3CCN(C(=O)Nc4ccccc4)CC3)c2c1 ZINC000082097289 570790311 /nfs/dbraw/zinc/79/03/11/570790311.db2.gz MVAKYIOWRFMQDU-UHFFFAOYSA-N 0 0 380.473 3.608 50 30 GHEARN Cc1ccc2c(c1)/C(=C1\S/C(=N/c3ccc(Cl)cc3)NC1=O)C(=O)N2C ZINC000004470406 570790738 /nfs/dbraw/zinc/79/07/38/570790738.db2.gz BWSKHUYUOBLUOW-FOCLMDBBSA-N 0 0 383.860 3.887 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2cccc(C)c2N)c1C#N ZINC000012480163 570821126 /nfs/dbraw/zinc/82/11/26/570821126.db2.gz XDARZDJCUHAGOH-UHFFFAOYSA-N 0 0 394.475 3.778 50 30 GHEARN Cc1cc(C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(C)n1[C@H](C)c1ccccc1 ZINC000007384746 570835590 /nfs/dbraw/zinc/83/55/90/570835590.db2.gz XNTGPLYGYPMDIE-QGZVFWFLSA-N 0 0 388.471 3.642 50 30 GHEARN Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000007416924 570838815 /nfs/dbraw/zinc/83/88/15/570838815.db2.gz QMPIJCJQEKYEND-UHFFFAOYSA-N 0 0 395.415 3.925 50 30 GHEARN N#Cc1ccc(COC(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c(F)c1 ZINC000032860280 570860508 /nfs/dbraw/zinc/86/05/08/570860508.db2.gz CIDFWJLGAXDDHT-UHFFFAOYSA-N 0 0 398.478 3.853 50 30 GHEARN Cn1cc(C(=O)Nc2ccc(CC#N)cc2)c(-c2ccc3c(c2)OCCCO3)n1 ZINC000015030436 570873143 /nfs/dbraw/zinc/87/31/43/570873143.db2.gz VADBZTBCFRHIER-UHFFFAOYSA-N 0 0 388.427 3.567 50 30 GHEARN CCOC(=O)c1ccccc1NC=C(C#N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000334158028 570875709 /nfs/dbraw/zinc/87/57/09/570875709.db2.gz IQOOUCHMMWBTTP-UHFFFAOYSA-N 0 0 390.848 3.731 50 30 GHEARN CCCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CCC#N)cc1 ZINC000012597086 570885114 /nfs/dbraw/zinc/88/51/14/570885114.db2.gz DOFKJVSYAVRCQH-HXUWFJFHSA-N 0 0 392.459 3.545 50 30 GHEARN CC(C)(C)N=C1Nc2ccccc2CN[C@@]12CCN(C(=O)c1ccccc1F)C2 ZINC000097096252 570892050 /nfs/dbraw/zinc/89/20/50/570892050.db2.gz DKSBCZMVVBVSQT-HSZRJFAPSA-N 0 0 394.494 3.823 50 30 GHEARN C#CCn1cc(CN(C)C(=O)c2ccc(Oc3ccc(C(C)=O)cc3)cc2)cn1 ZINC000127622933 570971252 /nfs/dbraw/zinc/97/12/52/570971252.db2.gz NRZGVGODCWECOS-UHFFFAOYSA-N 0 0 387.439 3.783 50 30 GHEARN CCN(CC)P(=O)(C(=NNc1ccc([N+](=O)[O-])cc1)N(C)C)N(CC)CC ZINC000004772777 570978146 /nfs/dbraw/zinc/97/81/46/570978146.db2.gz HZZPQHFDLRFTSU-HTXNQAPBSA-N 0 0 398.448 3.716 50 30 GHEARN N#Cc1cccc(Oc2ccc(NC(=O)C(=O)NCCc3ccsc3)cc2)c1 ZINC000109034431 570995320 /nfs/dbraw/zinc/99/53/20/570995320.db2.gz ISZUSDIGKYFTLF-UHFFFAOYSA-N 0 0 391.452 3.709 50 30 GHEARN N#Cc1c(CN2CCN(Cc3c(F)cccc3Cl)CC2)cn2ccccc12 ZINC000023254280 570996672 /nfs/dbraw/zinc/99/66/72/570996672.db2.gz ABSLKLUSDBIXBL-UHFFFAOYSA-N 0 0 382.870 3.921 50 30 GHEARN CCCOc1ccc(C=NNS(=O)(=O)c2ccc3ccccc3c2)cc1OC ZINC000252597008 571003799 /nfs/dbraw/zinc/00/37/99/571003799.db2.gz CNOAQDPVPLRAFR-UHFFFAOYSA-N 0 0 398.484 3.950 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(Cl)cc1 ZINC000007759241 571046274 /nfs/dbraw/zinc/04/62/74/571046274.db2.gz LMPSGYVZGJMWAN-UHFFFAOYSA-N 0 0 383.835 3.984 50 30 GHEARN Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)N(C)C3(C#N)CCCCC3)n[nH]2)cc1 ZINC000011494573 571049073 /nfs/dbraw/zinc/04/90/73/571049073.db2.gz QEQRVMPXYPDSKP-MRXNPFEDSA-N 0 0 394.475 3.615 50 30 GHEARN CCN1C(=O)/C(=C\c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013150269 836202604 /nfs/dbraw/zinc/20/26/04/836202604.db2.gz IHYZYWUABLDPBD-CASCGJKVSA-N 0 0 390.461 3.507 50 30 GHEARN CC(C)N(C)C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 ZINC000888093143 842450581 /nfs/dbraw/zinc/45/05/81/842450581.db2.gz DEMLDOIITKWFKP-UHFFFAOYSA-N 0 0 375.270 3.707 50 30 GHEARN N#Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)C2CCN4CC2)c1 ZINC000004838405 842618452 /nfs/dbraw/zinc/61/84/52/842618452.db2.gz UNQYXJBGOFRDFN-UHFFFAOYSA-N 0 0 375.457 3.700 50 30 GHEARN CC(C)(O)C#Cc1ccc(CN2CCN(c3nsc4ccccc43)CC2)s1 ZINC000820608334 862073927 /nfs/dbraw/zinc/07/39/27/862073927.db2.gz ZSAKQUFTDHDFQN-UHFFFAOYSA-N 0 0 397.569 3.802 50 30 GHEARN Cc1ccc(CN2CCN(N=Cc3cc(Br)ccc3O)CC2)cc1 ZINC000254346894 851489082 /nfs/dbraw/zinc/48/90/82/851489082.db2.gz FALYANJBKWCKGZ-UHFFFAOYSA-N 0 0 388.309 3.615 50 30 GHEARN CC(=O)Nc1ccc(C(C)=NOCC(=O)N2c3ccccc3CC[C@@H]2C)cc1 ZINC000254735449 853681564 /nfs/dbraw/zinc/68/15/64/853681564.db2.gz FDPZAUAVICSZGL-HNNXBMFYSA-N 0 0 379.460 3.754 50 30 GHEARN C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1-c1ccccc1 ZINC000003563029 862492922 /nfs/dbraw/zinc/49/29/22/862492922.db2.gz BMSZFSXSESSXMX-UHFFFAOYSA-N 0 0 390.468 3.519 50 30 GHEARN COC(=O)c1ccc(C=NOCC(=O)N[C@H](C)c2ccc3ccccc3c2)cc1 ZINC000255141902 854684997 /nfs/dbraw/zinc/68/49/97/854684997.db2.gz PVSAKGCMWJVPDY-MRXNPFEDSA-N 0 0 390.439 3.854 50 30 GHEARN COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)cc1 ZINC000253471793 855363910 /nfs/dbraw/zinc/36/39/10/855363910.db2.gz ZWHCNFUCNWRONH-QZTJIDSGSA-N 0 0 393.233 3.798 50 30 GHEARN CCOc1ccc2cc(/C=N/N3C(=O)[C@H]4C=CC=C[C@@H]4N=C3C)c(Cl)nc2c1 ZINC000004031492 862727040 /nfs/dbraw/zinc/72/70/40/862727040.db2.gz XFXHYVCAKLRVTI-OBJVUEPRSA-N 0 0 394.862 3.992 50 30 GHEARN Cc1cc(C)c(C#N)c(SC[C@@H](O)COc2ccc(Br)cc2)n1 ZINC000008389791 856156737 /nfs/dbraw/zinc/15/67/37/856156737.db2.gz BTFQDFVNWUAUEX-AWEZNQCLSA-N 0 0 393.306 3.865 50 30 GHEARN C=C(C)CN(CC)C(=O)COc1ccc(NC(=O)c2ccccc2OC)cc1 ZINC000008395507 856191749 /nfs/dbraw/zinc/19/17/49/856191749.db2.gz PCUNUHVWNSEIRY-UHFFFAOYSA-N 0 0 382.460 3.751 50 30 GHEARN CCOc1ccccc1OCc1cc(C=Nn2cn[nH]c2=S)ccc1OC ZINC000008479179 856233112 /nfs/dbraw/zinc/23/31/12/856233112.db2.gz AXJPTBFRQGJDMG-SRZZPIQSSA-N 0 0 384.461 3.809 50 30 GHEARN N#Cc1ccc(OC(=O)c2cccc(CS(=O)(=O)c3ccccc3)c2)cc1 ZINC000040140138 856678417 /nfs/dbraw/zinc/67/84/17/856678417.db2.gz OXBCVXMFBJNESC-UHFFFAOYSA-N 0 0 377.421 3.751 50 30 GHEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2c(C)c(C)sc2-n2cccc2)c1 ZINC000040151995 856684281 /nfs/dbraw/zinc/68/42/81/856684281.db2.gz DJEOTXRWZKEDBV-UHFFFAOYSA-N 0 0 391.496 3.848 50 30 GHEARN CCN1CCN(c2oc(COc3ccc(-c4ccccc4)cc3)nc2C#N)CC1 ZINC000002421266 858683882 /nfs/dbraw/zinc/68/38/82/858683882.db2.gz CKVCZLKVWCAEAR-UHFFFAOYSA-N 0 0 388.471 3.934 50 30 GHEARN CC[C@@H](C)c1ccccc1OCC(=O)N1CCN(c2ccccc2C#N)CC1 ZINC000505709412 858788747 /nfs/dbraw/zinc/78/87/47/858788747.db2.gz PJWGHIPSCVEUOL-GOSISDBHSA-N 0 0 377.488 3.799 50 30 GHEARN C=CCC1(CC=C)CCCCN1Cc1cnc(S(C)(=O)=O)n1CC(C)C ZINC000012302210 859827657 /nfs/dbraw/zinc/82/76/57/859827657.db2.gz IIIACWFGOZSAFL-UHFFFAOYSA-N 0 0 379.570 3.820 50 30 GHEARN CCc1c(NC(=O)[C@H]2Cc3ccccc3O2)nnn1CCc1ccc(OC)cc1 ZINC000328590056 860175470 /nfs/dbraw/zinc/17/54/70/860175470.db2.gz PXWCNSXCBPGARN-HXUWFJFHSA-N 0 0 392.459 3.684 50 30 GHEARN CC(C)/N=C1\N(C(C)C)C(=O)[C@@]1(c1ccccc1)N(C)C(=O)c1ccccc1 ZINC000096580045 860991002 /nfs/dbraw/zinc/99/10/02/860991002.db2.gz GCIGUSRYHFVMHG-HHUUSFLGSA-N 0 0 377.488 3.712 50 30 GHEARN NC1=C(C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)O1 ZINC000096593833 860994992 /nfs/dbraw/zinc/99/49/92/860994992.db2.gz PWJIVULHYNWKLE-GOSISDBHSA-N 0 0 390.395 3.769 50 30 GHEARN C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@@]21C ZINC000071769975 868534581 /nfs/dbraw/zinc/53/45/81/868534581.db2.gz PFQNFOUXMWTIHZ-VTPPTGSRSA-N 0 0 395.337 3.966 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nc(CCOCC3CCCC3)no2)cc1 ZINC000581797354 869991860 /nfs/dbraw/zinc/99/18/60/869991860.db2.gz QRXUKPXWKYDXFQ-LJQANCHMSA-N 0 0 394.475 3.668 50 30 GHEARN Cc1cnc(-c2ccncc2)n1C[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000581807275 870039002 /nfs/dbraw/zinc/03/90/02/870039002.db2.gz HHMYSLNMCIROQS-LJQANCHMSA-N 0 0 385.471 3.678 50 30 GHEARN N#Cc1nc(-c2cccs2)oc1NC[C@@H](c1cccs1)N1CCOCC1 ZINC000027794075 900347816 /nfs/dbraw/zinc/34/78/16/900347816.db2.gz SUUHCLVERVDYIK-AWEZNQCLSA-N 0 0 386.502 3.822 50 30 GHEARN COc1ccc(CCN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1OC ZINC000030778835 900509039 /nfs/dbraw/zinc/50/90/39/900509039.db2.gz RRAZCTLMCGYNBI-UHFFFAOYSA-N 0 0 393.443 3.582 50 30 GHEARN O=C(CON=Cc1ccc([N+](=O)[O-])cc1)NC(c1ccccc1)c1ccccc1 ZINC000254735967 916933763 /nfs/dbraw/zinc/93/37/63/916933763.db2.gz AQKHOYCVVHFMMK-UHFFFAOYSA-N 0 0 389.411 3.851 50 30 GHEARN CC(=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1 ZINC000254800878 917022671 /nfs/dbraw/zinc/02/26/71/917022671.db2.gz MVWHVMIUSYVKOC-UHFFFAOYSA-N 0 0 389.477 3.903 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000012789648 927829372 /nfs/dbraw/zinc/82/93/72/927829372.db2.gz HZPWXWDDEYTTHK-DCIWPNQLSA-N 0 0 375.523 3.572 50 30 GHEARN O=C1C=C(NCCNc2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc21 ZINC000100328037 231006585 /nfs/dbraw/zinc/00/65/85/231006585.db2.gz AKUZNPMFZBSLQC-UHFFFAOYSA-N 0 0 395.768 3.718 50 30 GHEARN N#C[C@]1([C@@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000170626080 231028129 /nfs/dbraw/zinc/02/81/29/231028129.db2.gz UXOMHVGNHSCZDJ-DVECYGJZSA-N 0 0 385.467 3.638 50 30 GHEARN O=C(c1ccccc1F)N1CC(C(F)(F)F)(C(F)(F)F)N=C2C=CC=CN21 ZINC000221275058 231031154 /nfs/dbraw/zinc/03/11/54/231031154.db2.gz CIYNPTCEWADRCB-UHFFFAOYSA-N 0 0 393.262 3.844 50 30 GHEARN CO[C@]12CCN(c3nc(C)cc(C)c3C#N)[C@H]1C[C@H](Oc1ccccn1)CC2 ZINC000426739045 231257307 /nfs/dbraw/zinc/25/73/07/231257307.db2.gz MIEBGHWNYGJGSW-ZWCUEREDSA-N 0 0 378.476 3.561 50 30 GHEARN CCNC(=S)N/N=C/c1cn(CCOc2ccc(OC)cc2)c2ccccc12 ZINC000001303178 212233789 /nfs/dbraw/zinc/23/37/89/212233789.db2.gz ONXNCBPTIXZFOR-OEAKJJBVSA-N 0 0 396.516 3.547 50 30 GHEARN CCOC(=O)c1ccc(NC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)cc1 ZINC000001211945 212229217 /nfs/dbraw/zinc/22/92/17/212229217.db2.gz AVZHVKOAKFTMJP-UHFFFAOYSA-N 0 0 393.439 3.884 50 30 GHEARN Cc1cc2c(cc1C)N[C@H](CC(=O)Nc1sc3c(c1C#N)CCCC3)C(=O)N2 ZINC000000938441 212197279 /nfs/dbraw/zinc/19/72/79/212197279.db2.gz XGKCYKHLZGGNBW-QGZVFWFLSA-N 0 0 394.500 3.877 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CC)s1 ZINC000000759007 212180038 /nfs/dbraw/zinc/18/00/38/212180038.db2.gz JWYTUAYKDLDJNJ-INIZCTEOSA-N 0 0 375.490 3.801 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC ZINC000000628764 212165981 /nfs/dbraw/zinc/16/59/81/212165981.db2.gz WOUPGMNLELSCAM-IBGZPJMESA-N 0 0 399.487 3.871 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3ccccc3F)C12 ZINC000009012358 212160971 /nfs/dbraw/zinc/16/09/71/212160971.db2.gz FVKPJXSONXCYPI-YUNKPMOVSA-N 0 0 376.391 3.539 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccco1 ZINC000002403515 212102499 /nfs/dbraw/zinc/10/24/99/212102499.db2.gz LCSQCFMPHRGDAC-UHFFFAOYSA-N 0 0 384.461 3.854 50 30 GHEARN C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C ZINC000001031424 212099306 /nfs/dbraw/zinc/09/93/06/212099306.db2.gz UTUXJAAUEQIECV-DEOSSOPVSA-N 0 0 391.467 3.598 50 30 GHEARN C=CC[C@]1(O)C(=O)N2C(=C1C(=O)OCC)c1ccc3ccccc3c1CC2(C)C ZINC000001031422 212099329 /nfs/dbraw/zinc/09/93/29/212099329.db2.gz UTUXJAAUEQIECV-XMMPIXPASA-N 0 0 391.467 3.598 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1cccnc1 ZINC000008471236 212096813 /nfs/dbraw/zinc/09/68/13/212096813.db2.gz GHJUTGZZZGEPNL-BFYDXBDKSA-N 0 0 385.537 3.559 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1cccnc1 ZINC000008471267 212095871 /nfs/dbraw/zinc/09/58/71/212095871.db2.gz DGPDQTWKJYTFAU-UHFFFAOYSA-N 0 0 399.907 3.588 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000004755113 212079311 /nfs/dbraw/zinc/07/93/11/212079311.db2.gz WSUWCTVLKSYYFO-OAHLLOKOSA-N 0 0 383.389 3.821 50 30 GHEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2cccc(C)c2)CC1=O ZINC000004385956 212077995 /nfs/dbraw/zinc/07/79/95/212077995.db2.gz ILXGMNNCLLJBNW-GOSISDBHSA-N 0 0 375.472 3.926 50 30 GHEARN COc1cc(NC(=O)[C@@H](C#N)Cc2cn(C)c3ccccc23)cc(OC)c1OC ZINC000049544283 533003857 /nfs/dbraw/zinc/00/38/57/533003857.db2.gz XAPMQNQOEVCMLT-CQSZACIVSA-N 0 0 393.443 3.525 50 30 GHEARN C/C(=N\OCc1ccc(C(=O)N2CCOCC2)o1)c1cccc(C(F)(F)F)c1 ZINC000004697132 220749987 /nfs/dbraw/zinc/74/99/87/220749987.db2.gz LVFNELGDOJSNLR-YDZHTSKRSA-N 0 0 396.365 3.712 50 30 GHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)ccc1O ZINC000004987323 220805679 /nfs/dbraw/zinc/80/56/79/220805679.db2.gz FVEDVONQRVSCPX-IRXDYDNUSA-N 0 0 377.440 3.714 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccs2)cc1OC ZINC000004986758 220805944 /nfs/dbraw/zinc/80/59/44/220805944.db2.gz AFBQJBAHWZPCMU-UONOGXRCSA-N 0 0 383.469 3.770 50 30 GHEARN O=S(=O)(NN=C1C2CC3CC(C2)CC1C3)c1ccc(Br)cc1 ZINC000005895924 220905384 /nfs/dbraw/zinc/90/53/84/220905384.db2.gz DFTQCWJEAVYMKY-UHFFFAOYSA-N 0 0 383.311 3.540 50 30 GHEARN N#Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000006653491 220947614 /nfs/dbraw/zinc/94/76/14/220947614.db2.gz ICDNIWZMEVGPOR-NRFANRHFSA-N 0 0 396.450 3.914 50 30 GHEARN C=CCN1c2cc(NC(=O)c3ccccc3OC)ccc2OCC(C)(C)C1=O ZINC000008959584 221065869 /nfs/dbraw/zinc/06/58/69/221065869.db2.gz AANHGOLRTUIBSN-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC(F)F ZINC000009153914 221071919 /nfs/dbraw/zinc/07/19/19/221071919.db2.gz CISFQZAKUZPVKJ-HWKANZROSA-N 0 0 378.327 3.930 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H](C)c1nc2ccccc2n1C(F)F ZINC000010638663 221106027 /nfs/dbraw/zinc/10/60/27/221106027.db2.gz OPNQIOIMZPGCGG-UONOGXRCSA-N 0 0 398.413 3.990 50 30 GHEARN CC[C@H]1CCCCN1C(=O)COC(=O)c1cc(C2CC2)nc(SC)c1C#N ZINC000010711073 221107291 /nfs/dbraw/zinc/10/72/91/221107291.db2.gz CYEQDIGBUVWAKJ-AWEZNQCLSA-N 0 0 387.505 3.500 50 30 GHEARN N#Cc1ccc(OC[C@H](O)CSc2nnc(-c3cccs3)n2C2CC2)cc1 ZINC000010772197 221107610 /nfs/dbraw/zinc/10/76/10/221107610.db2.gz SXYVDKSKPWGWOR-HNNXBMFYSA-N 0 0 398.513 3.745 50 30 GHEARN Cc1nc(NC(=O)c2ccc(C#N)cc2)sc1Cc1ccc2c(c1)OCO2 ZINC000012734724 221222114 /nfs/dbraw/zinc/22/21/14/221222114.db2.gz NLDODFXCCZPKAC-UHFFFAOYSA-N 0 0 377.425 3.895 50 30 GHEARN N#Cc1ccc(OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 ZINC000012929550 221248317 /nfs/dbraw/zinc/24/83/17/221248317.db2.gz PABYORHHDQITNV-MRXNPFEDSA-N 0 0 377.469 3.953 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2CCC(C)CC2)cs1 ZINC000012972252 221250040 /nfs/dbraw/zinc/25/00/40/221250040.db2.gz LAFSAWMNSBNZKS-HNNXBMFYSA-N 0 0 384.505 3.653 50 30 GHEARN COCc1cc(C)nc(SCC(=O)Nc2cc(Cl)ccc2OC)c1C#N ZINC000013281413 221263557 /nfs/dbraw/zinc/26/35/57/221263557.db2.gz ZHCOEKHTFYWDBV-UHFFFAOYSA-N 0 0 391.880 3.801 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)CCSc2nncs2)c1C#N ZINC000014095678 221298915 /nfs/dbraw/zinc/29/89/15/221298915.db2.gz HFMVPWQJKIDGIJ-UHFFFAOYSA-N 0 0 387.490 3.590 50 30 GHEARN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000016157359 221358943 /nfs/dbraw/zinc/35/89/43/221358943.db2.gz UECASUQEZITVEI-JMIUGGIZSA-N 0 0 380.364 3.752 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)N[C@H](C)c1ccccc1C ZINC000017188182 221380976 /nfs/dbraw/zinc/38/09/76/221380976.db2.gz SVTWSPUFNJTFSV-OAHLLOKOSA-N 0 0 391.427 3.593 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019203677 221399012 /nfs/dbraw/zinc/39/90/12/221399012.db2.gz WVIDZHCBPBZVDK-GOSISDBHSA-N 0 0 384.432 3.762 50 30 GHEARN C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1cccc2ccccc21 ZINC000019182189 221399724 /nfs/dbraw/zinc/39/97/24/221399724.db2.gz ZBNIJIRRJHJOCN-CYBMUJFWSA-N 0 0 387.468 3.530 50 30 GHEARN N#Cc1cccc(COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 ZINC000019021955 221395680 /nfs/dbraw/zinc/39/56/80/221395680.db2.gz IZSAZAMHPRLYNU-UHFFFAOYSA-N 0 0 392.436 3.716 50 30 GHEARN CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(C#N)cc1 ZINC000008429695 136195580 /nfs/dbraw/zinc/19/55/80/136195580.db2.gz USWJSZAESBWGMF-LJQANCHMSA-N 0 0 377.469 3.831 50 30 GHEARN CN1C(=O)c2ccc(C(=O)OCc3ccc(-c4ccccc4C#N)cc3)cc2C1=O ZINC000022416053 221559314 /nfs/dbraw/zinc/55/93/14/221559314.db2.gz OGGLVDDHXLMCFX-UHFFFAOYSA-N 0 0 396.402 3.808 50 30 GHEARN N#Cc1c(Cl)nsc1NC[C@H](c1ccccc1Cl)N1CCOCC1 ZINC000051881154 222006616 /nfs/dbraw/zinc/00/66/16/222006616.db2.gz MBNIACGDTKKXLP-CQSZACIVSA-N 0 0 383.304 3.807 50 30 GHEARN Cc1ccc(C(=O)N2CCc3ccc(CNC(=O)c4ccc(C#N)cc4)cc32)cc1 ZINC000064989709 222093584 /nfs/dbraw/zinc/09/35/84/222093584.db2.gz YHXDEQXBYGIFSE-UHFFFAOYSA-N 0 0 395.462 4.000 50 30 GHEARN N#Cc1cccc(Cn2nc(-c3nc(-c4cccc(Cl)c4)no3)ccc2=O)c1 ZINC000065197342 222109709 /nfs/dbraw/zinc/10/97/09/222109709.db2.gz QPGCVBAEWMJTIN-UHFFFAOYSA-N 0 0 389.802 3.534 50 30 GHEARN COc1ccccc1-c1noc([C@H]2CCCN2C(=O)Nc2cccc(C#N)c2)n1 ZINC000064747669 222080700 /nfs/dbraw/zinc/08/07/00/222080700.db2.gz HCPMAKZASZKIHX-QGZVFWFLSA-N 0 0 389.415 3.986 50 30 GHEARN N#Cc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1 ZINC000064798304 222082693 /nfs/dbraw/zinc/08/26/93/222082693.db2.gz OLZSKWFUFXHERV-MRXNPFEDSA-N 0 0 394.477 3.927 50 30 GHEARN Cc1ccc(C#N)c(N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n1 ZINC000071589442 222186331 /nfs/dbraw/zinc/18/63/31/222186331.db2.gz COIMVYRKZWOURC-FQEVSTJZSA-N 0 0 380.467 3.664 50 30 GHEARN C=CCCC(=O)N1CCCC[C@H]1C(=O)Nc1cccc(-c2nnc(C)s2)c1 ZINC000011772622 518692800 /nfs/dbraw/zinc/69/28/00/518692800.db2.gz IAGGXZQTCJMTLM-KRWDZBQOSA-N 0 0 384.505 3.799 50 30 GHEARN C=CCN(Cc1ccc(F)cc1)C(=O)CCCc1nc(-c2ccncc2)no1 ZINC000055415046 518782014 /nfs/dbraw/zinc/78/20/14/518782014.db2.gz DQRJZZLSNPXSGH-UHFFFAOYSA-N 0 0 380.423 3.808 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccc(F)cc2)S/C1=N\N=C/c1ccccc1OC ZINC000005047106 518847156 /nfs/dbraw/zinc/84/71/56/518847156.db2.gz KTKZSBITXBTYMM-NUMJOKDGSA-N 0 0 397.475 3.897 50 30 GHEARN C=CCNC(=O)N(Cc1ccc(F)cc1)c1cccc(CC(=O)NCC2CC2)c1 ZINC000037600585 518902495 /nfs/dbraw/zinc/90/24/95/518902495.db2.gz PTKDOLJUVIKHGK-UHFFFAOYSA-N 0 0 395.478 3.797 50 30 GHEARN C=CCNc1nc(SCC(=O)NC(=O)Nc2ccccc2)nc2ccccc21 ZINC000071415891 518963574 /nfs/dbraw/zinc/96/35/74/518963574.db2.gz SNQDHPXIOQGMOS-UHFFFAOYSA-N 0 0 393.472 3.668 50 30 GHEARN C=CCOc1ccc(CN(C)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)cc1 ZINC000012810908 519031512 /nfs/dbraw/zinc/03/15/12/519031512.db2.gz JISPTKAPYXDRPI-UZUQRXQVSA-N 0 0 399.535 3.778 50 30 GHEARN C=CCSc1ccccc1NC(=O)CSc1nnnn1C1CCCC1 ZINC000012730126 519078587 /nfs/dbraw/zinc/07/85/87/519078587.db2.gz GKVLTUXFSLYILF-UHFFFAOYSA-N 0 0 375.523 3.797 50 30 GHEARN C=CCn1c(C)c(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)c2ccccc21 ZINC000068569673 519166780 /nfs/dbraw/zinc/16/67/80/519166780.db2.gz CIRIJLNFZYLSSV-UHFFFAOYSA-N 0 0 377.448 3.790 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccncc1 ZINC000010300845 519213083 /nfs/dbraw/zinc/21/30/83/519213083.db2.gz YDRCXSYCHOTVQR-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(SCCN2c3ccccc3O[C@@H](C)C2=O)nnc1-c1ccco1 ZINC000095444455 519236195 /nfs/dbraw/zinc/23/61/95/519236195.db2.gz FVUGQKNFZHAIOM-AWEZNQCLSA-N 0 0 396.472 3.630 50 30 GHEARN C=C[C@@H]1CC[C@@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@H](O)C1 ZINC000103230625 519295564 /nfs/dbraw/zinc/29/55/64/519295564.db2.gz SWZMKGKUWRUWCG-STZQEDGTSA-N 0 0 385.529 3.902 50 30 GHEARN CCCCCCCCCCCCn1nnnc1/C(=N\OCC)C(=O)OCC ZINC000102320623 520016213 /nfs/dbraw/zinc/01/62/13/520016213.db2.gz JIFSKHDIJLTODG-HEHNFIMWSA-N 0 0 381.521 3.898 50 30 GHEARN CCCOC(=S)N=C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000017729241 520206923 /nfs/dbraw/zinc/20/69/23/520206923.db2.gz NIUQAOQOLIUMJF-UHFFFAOYSA-N 0 0 376.503 3.843 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(O)cc2)C1=O ZINC000036257818 520534929 /nfs/dbraw/zinc/53/49/29/520534929.db2.gz VUZOVBZUIAPQAE-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000000998673 520539056 /nfs/dbraw/zinc/53/90/56/520539056.db2.gz HYWJEEZWCUIWJN-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(O)cc2)C1=O ZINC000036258047 520541300 /nfs/dbraw/zinc/54/13/00/520541300.db2.gz LWXIPZGFPWLGIW-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2ccc(C(C)C)cc2)s1 ZINC000017045149 520547810 /nfs/dbraw/zinc/54/78/10/520547810.db2.gz OVUCNYLFXRDHFX-UHFFFAOYSA-N 0 0 383.495 3.512 50 30 GHEARN COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCCC3)C2=O)cc1 ZINC000022625626 521935696 /nfs/dbraw/zinc/93/56/96/521935696.db2.gz UOBFQDUDGYMREP-MOSHPQCFSA-N 0 0 393.439 3.781 50 30 biogenic GHEARN COc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc(OC)c1OC ZINC000096920212 521983860 /nfs/dbraw/zinc/98/38/60/521983860.db2.gz RFGNQRAXNKHFJP-KTKRTIGZSA-N 0 0 381.428 3.735 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000013004931 523277774 /nfs/dbraw/zinc/27/77/74/523277774.db2.gz UNPNUKGMKMGGJH-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(F)cc1 ZINC000013423919 523701000 /nfs/dbraw/zinc/70/10/00/523701000.db2.gz OTWMTGNQBHHLJV-BAOKRACBSA-N 0 0 375.400 3.555 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000102805960 524169584 /nfs/dbraw/zinc/16/95/84/524169584.db2.gz DXTXQCNYPRGDHV-WOOAAIBNSA-N 0 0 390.395 3.618 50 30 GHEARN COc1ccccc1-c1nnc(SCC(=O)NCCC#N)n1C1CCCCC1 ZINC000006140771 524288933 /nfs/dbraw/zinc/28/89/33/524288933.db2.gz XHPZDSFBTRVNHZ-UHFFFAOYSA-N 0 0 399.520 3.581 50 30 GHEARN O=C1Nc2ccc(Br)cc2C1=NNc1ccc(C(F)(F)F)cn1 ZINC000101090532 534802803 /nfs/dbraw/zinc/80/28/03/534802803.db2.gz RFDTXKKLZWTVPF-UHFFFAOYSA-N 0 0 385.143 3.631 50 30 GHEARN COc1ccc([C@@H](C#N)NC(=O)/C=C\c2nc3ccccc3s2)c(OC)c1 ZINC000096298218 525115729 /nfs/dbraw/zinc/11/57/29/525115729.db2.gz IGBYFGJCSCQDFQ-ZBTGYSDGSA-N 0 0 379.441 3.708 50 30 GHEARN C[C@](C#N)(NC(=O)CSc1nc2ccccc2n1-c1ccccc1)C1CC1 ZINC000005623580 525137880 /nfs/dbraw/zinc/13/78/80/525137880.db2.gz NKOLDPMVOCAIMD-OAQYLSRUSA-N 0 0 376.485 3.926 50 30 GHEARN Cc1ccccc1COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000000657865 525173547 /nfs/dbraw/zinc/17/35/47/525173547.db2.gz TXPIXHVXPFCXHG-PXLXIMEGSA-N 0 0 380.469 3.886 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000102800849 525941922 /nfs/dbraw/zinc/94/19/22/525941922.db2.gz FQJVSXUSLZJKAZ-IBOXJLQUSA-N 0 0 386.245 3.809 50 30 GHEARN CSc1ccc(Cl)c(C(=O)OCc2nc3ccccc3c(=O)n2CC#N)c1 ZINC000006610457 526013365 /nfs/dbraw/zinc/01/33/65/526013365.db2.gz OHEBACGPXOBGTC-UHFFFAOYSA-N 0 0 399.859 3.652 50 30 GHEARN COc1cccc(OC)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000018045919 526218703 /nfs/dbraw/zinc/21/87/03/526218703.db2.gz GJHCQBMKUUEVIG-MOSHPQCFSA-N 0 0 395.455 3.741 50 30 GHEARN Cc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000000817949 526238236 /nfs/dbraw/zinc/23/82/36/526238236.db2.gz KNPOCZVLSWTHLR-PXLXIMEGSA-N 0 0 394.452 3.527 50 30 GHEARN Cc1nnc(-c2cccc(-n3ccnc3-c3ccc(C#CCO)s3)c2)s1 ZINC000071748587 526317712 /nfs/dbraw/zinc/31/77/12/526317712.db2.gz IMCWULRELDFGRR-UHFFFAOYSA-N 0 0 378.482 3.772 50 30 GHEARN C=C(C)CN(CC)c1nc(N)c(C#N)c([C@H](C#N)Cc2ccc(C)cc2)c1C#N ZINC000025540479 526549605 /nfs/dbraw/zinc/54/96/05/526549605.db2.gz QWQWVBKQXFJIQF-SFHVURJKSA-N 0 0 384.487 3.968 50 30 GHEARN CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426693782 526629571 /nfs/dbraw/zinc/62/95/71/526629571.db2.gz OPWLLPKQYFIJHQ-LJQANCHMSA-N 0 0 379.508 3.565 50 30 GHEARN N=C(NOC(=O)c1sc2ccccc2c1Cl)c1cccc([N+](=O)[O-])c1 ZINC000004299888 526810050 /nfs/dbraw/zinc/81/00/50/526810050.db2.gz YJYILZAJZQHRMW-UHFFFAOYSA-N 0 0 375.793 3.940 50 30 GHEARN N=C(NOC(=O)c1cccc(C(F)(F)F)n1)c1cccc(C(F)(F)F)c1 ZINC000004394756 526811317 /nfs/dbraw/zinc/81/13/17/526811317.db2.gz OVWRNNZZNGBHKZ-UHFFFAOYSA-N 0 0 377.244 3.597 50 30 GHEARN O=C1c2ccccc2C(=Nc2nc[nH]n2)C1=Cc1ccc(Br)cc1 ZINC000098086390 527127893 /nfs/dbraw/zinc/12/78/93/527127893.db2.gz NWRSBIYVWMUTOK-HSGJKIJMSA-N 0 0 379.217 3.968 50 30 GHEARN CC(C)=C1Oc2c(ccc3c2[C@@H](c2cc4ccccc4[nH]c2=O)CC(=O)O3)C1=O ZINC000217667805 527388523 /nfs/dbraw/zinc/38/85/23/527388523.db2.gz WAWDOPWHBAMFRP-CQSZACIVSA-N 0 0 387.391 3.838 50 30 biogenic GHEARN O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000017145956 527631136 /nfs/dbraw/zinc/63/11/36/527631136.db2.gz GLTGZJUPUNXXEF-VIOKTNGOSA-N 0 0 383.407 3.659 50 30 GHEARN COc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NCc1cccnc1 ZINC000046127872 570210538 /nfs/dbraw/zinc/21/05/38/570210538.db2.gz YIJUTFQKIFGHHM-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN Cc1cc(C)cc(NC(=NC(=O)c2ccc(F)c(F)c2)NC[C@@H]2CCCO2)c1 ZINC000046131501 570211961 /nfs/dbraw/zinc/21/19/61/570211961.db2.gz VMJCJVAXMQFROH-KRWDZBQOSA-N 0 0 387.430 3.959 50 30 GHEARN COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000006053253 570229543 /nfs/dbraw/zinc/22/95/43/570229543.db2.gz MXHURLNZNWWOHU-GOSISDBHSA-N 0 0 386.835 3.868 50 30 GHEARN COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2cccc(F)c2)cc1 ZINC000002318034 570282483 /nfs/dbraw/zinc/28/24/83/570282483.db2.gz SQHFTSXSUJVWMM-UHFFFAOYSA-N 0 0 393.422 3.771 50 30 GHEARN COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@@](C)(O)[C@H]2C(C)=O)c1 ZINC000223883257 570329471 /nfs/dbraw/zinc/32/94/71/570329471.db2.gz KQWXTPOCQXAJOE-SVFBPWRDSA-N 0 0 382.485 3.577 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000023114549 570344650 /nfs/dbraw/zinc/34/46/50/570344650.db2.gz DBXJFAXTNCFPDC-GOSISDBHSA-N 0 0 390.395 3.726 50 30 GHEARN N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccccc1 ZINC000004017742 570354436 /nfs/dbraw/zinc/35/44/36/570354436.db2.gz IANLJBWIUKIGDW-LJQANCHMSA-N 0 0 392.484 3.659 50 30 GHEARN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(C)o2)C1=O ZINC000004472253 570376331 /nfs/dbraw/zinc/37/63/31/570376331.db2.gz SYDVGACMZFZQCU-WJDWOHSUSA-N 0 0 397.452 3.758 50 30 GHEARN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000004946915 570378797 /nfs/dbraw/zinc/37/87/97/570378797.db2.gz IXLSKLXFOXWIJE-SSDVNMTOSA-N 0 0 386.371 3.727 50 30 GHEARN COc1cc2nc(SCC#N)n3nc(-c4ccccc4)nc3c2cc1OC ZINC000005005771 570394334 /nfs/dbraw/zinc/39/43/34/570394334.db2.gz GGDXLNJBJISIHZ-UHFFFAOYSA-N 0 0 377.429 3.577 50 30 GHEARN Clc1ccc(CN=Nc2nc(N3CCCC3)ncc2Br)cc1 ZINC000005023488 570400242 /nfs/dbraw/zinc/40/02/42/570400242.db2.gz VINBFDDLBXCPGY-DJKKODMXSA-N 0 0 380.677 3.939 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 ZINC000004915530 570418089 /nfs/dbraw/zinc/41/80/89/570418089.db2.gz AMZGYIQPXZLPMT-KDOFPFPSSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccs2)cc1OC ZINC000004986753 570421545 /nfs/dbraw/zinc/42/15/45/570421545.db2.gz AFBQJBAHWZPCMU-KGLIPLIRSA-N 0 0 383.469 3.770 50 30 GHEARN N#CCCn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c(-c2ccc(F)cc2)n1 ZINC000005576516 570447157 /nfs/dbraw/zinc/44/71/57/570447157.db2.gz GVEXGZQSTWPMHQ-UYRXBGFRSA-N 0 0 386.386 3.947 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccc(Br)s2)cc1 ZINC000006007010 570463760 /nfs/dbraw/zinc/46/37/60/570463760.db2.gz QTLZFYIJFBZTOW-LZYBPNLTSA-N 0 0 395.307 3.949 50 30 GHEARN Cc1nc(-c2ccccc2)sc1C(=O)Nc1ncn(-c2ccc(C#N)cc2)n1 ZINC000089562774 570493684 /nfs/dbraw/zinc/49/36/84/570493684.db2.gz PNZHPIXKHYUMKX-UHFFFAOYSA-N 0 0 386.440 3.823 50 30 GHEARN CCCCCCC[C@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O ZINC000008387020 570530505 /nfs/dbraw/zinc/53/05/05/570530505.db2.gz QBAXXAKMVAYMJT-UOBPLZBXSA-N 0 0 377.510 3.986 50 30 GHEARN C=CCN1c2ccccc2/C(=N/NC(=S)Nc2cccc(SC)c2)C1=O ZINC000006713917 570547705 /nfs/dbraw/zinc/54/77/05/570547705.db2.gz SLSPCXFDEIQSRE-FXBPSFAMSA-N 0 0 382.514 3.632 50 30 GHEARN COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)CCCC4 ZINC000005347592 570561944 /nfs/dbraw/zinc/56/19/44/570561944.db2.gz ANXYUEIVUDRXPP-LSHDLFTRSA-N 0 0 393.472 3.777 50 30 GHEARN N#CC1(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)CCCCC1 ZINC000005359683 570563257 /nfs/dbraw/zinc/56/32/57/570563257.db2.gz KXIYJEKDQXSACU-UHFFFAOYSA-N 0 0 387.534 3.776 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006758379 570573991 /nfs/dbraw/zinc/57/39/91/570573991.db2.gz PSQCBFSUPJANGD-CTNGQTDRSA-N 0 0 395.411 3.923 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccccc2OC)cc1 ZINC000005079591 570656881 /nfs/dbraw/zinc/65/68/81/570656881.db2.gz TUBRPNBRHDFVJX-WSYSLRRZSA-N 0 0 381.428 3.844 50 30 GHEARN CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012438232 570662990 /nfs/dbraw/zinc/66/29/90/570662990.db2.gz IHYZYWUABLDPBD-SOBIRXOSSA-N 0 0 390.461 3.507 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1ccc(F)cc1)CN(C[C@H]1CCCO1)CO3 ZINC000012442649 570677423 /nfs/dbraw/zinc/67/74/23/570677423.db2.gz IWLXTFWFAJMSRW-HSGPEQJXSA-N 0 0 381.403 3.773 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OC ZINC000000882640 570703856 /nfs/dbraw/zinc/70/38/56/570703856.db2.gz JVYNIYXDCJUKBB-LJQANCHMSA-N 0 0 375.424 3.827 50 30 GHEARN N#Cc1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)n2)cc1 ZINC000007034682 570756285 /nfs/dbraw/zinc/75/62/85/570756285.db2.gz NLJXUJIDZMWOBE-UHFFFAOYSA-N 0 0 397.390 3.539 50 30 GHEARN N#Cc1ccccc1CSCCNC(=O)c1cc(Cl)c2c(c1)OCCO2 ZINC000032736783 570789381 /nfs/dbraw/zinc/78/93/81/570789381.db2.gz NEMLBWPHNKRUJW-UHFFFAOYSA-N 0 0 388.876 3.646 50 30 GHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005868797 570799235 /nfs/dbraw/zinc/79/92/35/570799235.db2.gz KUMPHRVKEMJHFJ-OAHLLOKOSA-N 0 0 382.489 3.622 50 30 GHEARN CCc1noc(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1C1CCCC1 ZINC000012479393 570820877 /nfs/dbraw/zinc/82/08/77/570820877.db2.gz VSAQKWWBQGMYQH-UHFFFAOYSA-N 0 0 398.463 3.746 50 30 GHEARN CC(C)Nc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 ZINC000032828638 570842230 /nfs/dbraw/zinc/84/22/30/570842230.db2.gz HAKVIJAJVIRWNA-KRWDZBQOSA-N 0 0 384.436 3.628 50 30 GHEARN COC(=O)Cc1ccc(OCC(=O)c2cn(CCC#N)c3ccccc23)cc1 ZINC000012545764 570846689 /nfs/dbraw/zinc/84/66/89/570846689.db2.gz FEMNGXJWBGYTIK-UHFFFAOYSA-N 0 0 376.412 3.532 50 30 GHEARN CCNC(=O)N1CCc2ccc(NC(=O)N[C@@H](CC#N)c3ccccc3)cc21 ZINC000170600064 570858730 /nfs/dbraw/zinc/85/87/30/570858730.db2.gz UCUMHEIBYIBBSK-SFHVURJKSA-N 0 0 377.448 3.555 50 30 GHEARN C#CCOc1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000003652649 570881220 /nfs/dbraw/zinc/88/12/20/570881220.db2.gz DACKALFWGRDKPE-BOPFTXTBSA-N 0 0 396.830 3.848 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)c3csc(-c4ccsc4)n3)CC2)cc1 ZINC000012599134 570885841 /nfs/dbraw/zinc/88/58/41/570885841.db2.gz JOKBFIFZAIKKMA-UHFFFAOYSA-N 0 0 394.525 3.701 50 30 GHEARN COc1cc(CN=Nc2nc3c(s2)CCCC3)cc(Br)c1O ZINC000031854629 570899847 /nfs/dbraw/zinc/89/98/47/570899847.db2.gz BMGLGCYNCWRKKU-IUXPMGMMSA-N 0 0 382.283 3.945 50 30 GHEARN CCCCOC1(OCCCC)N=C(N)[C@]2(C#N)[C@@H](c3ccc(F)cc3)[C@@]21C#N ZINC000104755894 570904204 /nfs/dbraw/zinc/90/42/04/570904204.db2.gz ICWPCKUZWCUMEA-HOJAQTOUSA-N 0 0 384.455 3.601 50 30 GHEARN CN(C)c1ccc(C=NNc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 ZINC000004750867 570963881 /nfs/dbraw/zinc/96/38/81/570963881.db2.gz ABJMLCCVOGYIJW-LFVJCYFKSA-N 0 0 383.455 3.898 50 30 GHEARN N#Cc1ccccc1N1CCCN(C(=O)N[C@H]2C[C@@H]2c2cccc(F)c2F)CC1 ZINC000170644926 570981859 /nfs/dbraw/zinc/98/18/59/570981859.db2.gz AWTCTZWAYJHANM-MJGOQNOKSA-N 0 0 396.441 3.614 50 30 GHEARN C=CCc1cc([C@H]2CC(=O)Nc3c2c(C2CC2)nn3C)cc(OCC)c1OC ZINC000065465058 571001141 /nfs/dbraw/zinc/00/11/41/571001141.db2.gz XMBYBXUOYKMBAD-MRXNPFEDSA-N 0 0 381.476 3.907 50 30 GHEARN CC(=NOCC(=O)N(C)Cc1ccc(C)o1)c1ccc(Br)s1 ZINC000606443363 835128792 /nfs/dbraw/zinc/12/87/92/835128792.db2.gz TURIVEIQJYMQAQ-UHFFFAOYSA-N 0 0 385.283 3.811 50 30 GHEARN C[C@](C#N)(COc1ccc(F)c(F)c1)NC(=O)c1ccc(OC(F)F)cc1 ZINC000079071944 847276419 /nfs/dbraw/zinc/27/64/19/847276419.db2.gz KOGWGTQAKPJOPF-SFHVURJKSA-N 0 0 382.313 3.657 50 30 GHEARN COc1cc(N[C@H]2CCCN(C(=O)Nc3ccc(C#N)cc3)C2)cc(OC)c1 ZINC000079111430 849220405 /nfs/dbraw/zinc/22/04/05/849220405.db2.gz MLDLAITXIBILIQ-KRWDZBQOSA-N 0 0 380.448 3.684 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)COc3ncnc4ccccc43)sc2C1 ZINC000003266492 862293169 /nfs/dbraw/zinc/29/31/69/862293169.db2.gz GFQRAQKPEQPVPC-GFCCVEGCSA-N 0 0 378.457 3.705 50 30 GHEARN N#Cc1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc2c1CCC2 ZINC000003294686 862315863 /nfs/dbraw/zinc/31/58/63/862315863.db2.gz JTOFPBPLRVGCSL-UHFFFAOYSA-N 0 0 392.383 3.505 50 30 GHEARN CO/N=C/NC(=O)[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000004002267 862704528 /nfs/dbraw/zinc/70/45/28/862704528.db2.gz DNHOXPKMTHJYLG-OAQYLSRUSA-N 0 0 390.414 3.895 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H](C)OCC(C)C)c2)c1 ZINC000040092039 856659640 /nfs/dbraw/zinc/65/96/40/856659640.db2.gz GHOWUTIJSHZISX-KRWDZBQOSA-N 0 0 379.456 3.873 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NCc3ccccn3)c(=O)oc2c1 ZINC000009061170 856746840 /nfs/dbraw/zinc/74/68/40/856746840.db2.gz KKJSQAPHXPIZAD-UHFFFAOYSA-N 0 0 392.455 3.700 50 30 GHEARN COc1ccccc1NN=C(C#N)c1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000004175356 862840854 /nfs/dbraw/zinc/84/08/54/862840854.db2.gz BSAHWMPMSRLFOB-OEAKJJBVSA-N 0 0 378.413 3.887 50 30 GHEARN COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cn(C)c3ccccc13)C2=O ZINC000009421883 857195758 /nfs/dbraw/zinc/19/57/58/857195758.db2.gz CBIZPZSLLHMFCR-CFFVULROSA-N 0 0 377.396 3.735 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cccc4ccccc43)cc2C1=O ZINC000007987676 862968292 /nfs/dbraw/zinc/96/82/92/862968292.db2.gz QIMCAUWDTWYYDF-UHFFFAOYSA-N 0 0 399.402 3.662 50 30 GHEARN C=CCN(C(=O)CSc1nc[nH]n1)c1nc(-c2c[nH]c3ccccc32)cs1 ZINC000066409969 863024978 /nfs/dbraw/zinc/02/49/78/863024978.db2.gz MAHVPJACOXDAJO-UHFFFAOYSA-N 0 0 396.501 3.721 50 30 GHEARN Cn1c2ccccc2sc1=NN=C1C(=O)Nc2c1cc(Cl)cc2Cl ZINC000606347100 859834490 /nfs/dbraw/zinc/83/44/90/859834490.db2.gz ASJNPGRPZIFQSQ-UHFFFAOYSA-N 0 0 377.256 3.804 50 30 GHEARN CC(C)Cc1ccccc1CNC(=O)NC1CCN(c2ccc(C#N)cn2)CC1 ZINC000598982945 866143658 /nfs/dbraw/zinc/14/36/58/866143658.db2.gz ULBYFRQFDZNJDT-UHFFFAOYSA-N 0 0 391.519 3.620 50 30 GHEARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc2c1OCO2 ZINC000217937218 894727773 /nfs/dbraw/zinc/72/77/73/894727773.db2.gz BWEGTIUVWIDOIZ-ZDUSSCGKSA-N 0 0 394.379 3.734 50 30 biogenic GHEARN O=C(ON=Cc1ccc(OC(F)F)cc1)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000254307167 916498259 /nfs/dbraw/zinc/49/82/59/916498259.db2.gz GEGZUCZATUGXJM-AWEZNQCLSA-N 0 0 394.399 3.531 50 30 GHEARN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3cc(C)n(CC(C)C)c3C)C2=O)cc1 ZINC000254400605 916660345 /nfs/dbraw/zinc/66/03/45/916660345.db2.gz KSKZTULKYOACNF-JOCHJYFZSA-N 0 0 396.491 3.571 50 30 GHEARN CCCOc1ccc(C(C)=NNC(=S)NC[C@H]2CCCO2)cc1OCCC ZINC000254512157 916783304 /nfs/dbraw/zinc/78/33/04/916783304.db2.gz HTPKGIHMEJJXKF-QGZVFWFLSA-N 0 0 393.553 3.631 50 30 GHEARN COc1ccccc1C=NO[C@@H](C)C(=O)Nc1ccc(Br)cc1 ZINC000254533949 916804890 /nfs/dbraw/zinc/80/48/90/916804890.db2.gz WNONWSAYLXRDFF-LBPRGKRZSA-N 0 0 377.238 3.835 50 30 GHEARN O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N=NCc1ccc2c(c1)OCO2 ZINC000254713309 916912122 /nfs/dbraw/zinc/91/21/22/916912122.db2.gz FZDBODMQPYDPQY-UHFFFAOYSA-N 0 0 398.253 3.697 50 30 GHEARN Oc1cccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)c1O ZINC000254826067 917064872 /nfs/dbraw/zinc/06/48/72/917064872.db2.gz FTFXMVJPOKBXOM-UHFFFAOYSA-N 0 0 381.244 3.834 50 30 GHEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)N2c3ccccc3C[C@H]2C)c(Cl)c1 ZINC000254834711 917084719 /nfs/dbraw/zinc/08/47/19/917084719.db2.gz HMJFLXOIEYIRPQ-OAHLLOKOSA-N 0 0 399.878 3.876 50 30 GHEARN CC(=NOCC(=O)N1CCC(c2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000254870730 917143477 /nfs/dbraw/zinc/14/34/77/917143477.db2.gz GHYPPCWVPMIRQP-UHFFFAOYSA-N 0 0 380.444 3.562 50 30 GHEARN N#Cc1ccccc1NC(=O)C(=O)NCCC(c1ccccc1)c1ccccc1 ZINC000010326408 212246257 /nfs/dbraw/zinc/24/62/57/212246257.db2.gz QARIVGXLZHRXKJ-UHFFFAOYSA-N 0 0 383.451 3.835 50 30 GHEARN CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C1\NC(=O)/C(=C3\c4ccccc4NC3=O)S1)C2 ZINC000010272208 212245333 /nfs/dbraw/zinc/24/53/33/212245333.db2.gz OAVDCIKHNKFDAA-FYERXDBNSA-N 0 0 394.500 3.771 50 30 GHEARN COC(=O)c1sc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(C#N)c1C ZINC000000998130 212204440 /nfs/dbraw/zinc/20/44/40/212204440.db2.gz SODNFBVNZVZUHD-SNVBAGLBSA-N 0 0 378.837 3.774 50 30 GHEARN Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000649891 212169881 /nfs/dbraw/zinc/16/98/81/212169881.db2.gz RAYKTLDTGAMCMG-SECBINFHSA-N 0 0 382.411 3.907 50 30 GHEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3ccc(F)cc3)C3=C2C(=O)OC3)cc1 ZINC000035143185 212111373 /nfs/dbraw/zinc/11/13/73/212111373.db2.gz UCWPLHZKAACBDT-SFHVURJKSA-N 0 0 379.387 3.722 50 30 GHEARN C=CCOc1ccc(C(=O)O[C@@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC ZINC000012886657 212098501 /nfs/dbraw/zinc/09/85/01/212098501.db2.gz IXWWBLXXYREFON-HNNXBMFYSA-N 0 0 399.443 3.836 50 30 GHEARN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3)c2C)C(C(=O)OC)=C1C ZINC000014009147 212097580 /nfs/dbraw/zinc/09/75/80/212097580.db2.gz PCHBZQCXVZVRFL-ZHZULCJRSA-N 0 0 376.456 3.953 50 30 GHEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000000915198 212100495 /nfs/dbraw/zinc/10/04/95/212100495.db2.gz WNIXDYHVCSGFPV-RUZDIDTESA-N 0 0 381.431 3.794 50 30 GHEARN C=CCn1c(SC(C)C)nc2ccc(I)cc2c1=O ZINC000001121037 212100121 /nfs/dbraw/zinc/10/01/21/212100121.db2.gz AQHKYCQHIFMJSF-UHFFFAOYSA-N 0 0 386.258 3.688 50 30 GHEARN C=CCN1C(=O)N/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C1=O ZINC000000664798 212100315 /nfs/dbraw/zinc/10/03/15/212100315.db2.gz ABMOQGAFISQPOW-IWQAVIMZSA-N 0 0 379.254 3.705 50 30 GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@@H](c2cccc(F)c2)NC1=O ZINC000004346767 212079008 /nfs/dbraw/zinc/07/90/08/212079008.db2.gz WVTIKLQLSJASST-HXUWFJFHSA-N 0 0 395.409 3.514 50 30 GHEARN C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccccc1 ZINC000004292296 212077722 /nfs/dbraw/zinc/07/77/22/212077722.db2.gz IFUIVMIPOYOLQV-MRXNPFEDSA-N 0 0 395.484 3.609 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(O)c2)C1=O ZINC000002813044 220569967 /nfs/dbraw/zinc/56/99/67/220569967.db2.gz DQCQALLKQNITRO-WJDWOHSUSA-N 0 0 383.425 3.554 50 30 GHEARN COC(=O)c1sc(NC(=O)Cc2ccc(Br)cc2)c(C#N)c1C ZINC000002872751 220577337 /nfs/dbraw/zinc/57/73/37/220577337.db2.gz DAJYGSLVVUMJCN-UHFFFAOYSA-N 0 0 393.262 3.659 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004918394 220791320 /nfs/dbraw/zinc/79/13/20/220791320.db2.gz VOFNWOPUBIYSGL-CTNGQTDRSA-N 0 0 395.411 3.923 50 30 GHEARN COC(=O)c1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 ZINC000006433031 220933642 /nfs/dbraw/zinc/93/36/42/220933642.db2.gz ODSKJZQKKLRPNR-NYYWCZLTSA-N 0 0 392.192 3.974 50 30 GHEARN Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1sccc1C#N ZINC000007831228 221013961 /nfs/dbraw/zinc/01/39/61/221013961.db2.gz DGFRYVZQFMZPMW-LBPRGKRZSA-N 0 0 381.413 3.767 50 30 GHEARN C[C@@H](SC1=Nc2ccccc2[C@@H]2CC=NN12)C(=O)NC1(C#N)CCCCC1 ZINC000008429169 221040477 /nfs/dbraw/zinc/04/04/77/221040477.db2.gz VUHNZKJDWYLLMS-PBHICJAKSA-N 0 0 381.505 3.885 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1 ZINC000008913797 221063090 /nfs/dbraw/zinc/06/30/90/221063090.db2.gz MNZXBEFCQCTFRW-FQEVSTJZSA-N 0 0 395.455 3.537 50 30 GHEARN C=CCN1c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2OCC(C)(C)C1=O ZINC000008959609 221065726 /nfs/dbraw/zinc/06/57/26/221065726.db2.gz LDERQDYBYYLGFN-UHFFFAOYSA-N 0 0 394.427 3.605 50 30 GHEARN COc1ccc(CN=Nc2ncnc3c4ccccc4[nH]c32)c(OC)c1OC ZINC000008684752 221049427 /nfs/dbraw/zinc/04/94/27/221049427.db2.gz QAPCZGNBSTVRKI-AUEPDCJTSA-N 0 0 377.404 3.583 50 30 GHEARN C[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1(C#N)CCCCC1 ZINC000009023185 221068113 /nfs/dbraw/zinc/06/81/13/221068113.db2.gz NXINSCRLYBGHNJ-MRXNPFEDSA-N 0 0 395.459 3.780 50 30 GHEARN Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 ZINC000012418602 221191303 /nfs/dbraw/zinc/19/13/03/221191303.db2.gz IMTRJBXJPAMKPA-CMDGGOBGSA-N 0 0 388.427 3.581 50 30 GHEARN N#Cc1c(N)sc2c1CCN(c1nc(-c3ccncc3)nc3ccccc31)C2 ZINC000012730875 221222397 /nfs/dbraw/zinc/22/23/97/221222397.db2.gz AQDGYHLDXSWSNK-UHFFFAOYSA-N 0 0 384.468 3.770 50 30 GHEARN N#Cc1cccc(NC(=O)COc2cccc(-c3nnc4n3CCCCC4)c2)c1 ZINC000012931435 221247912 /nfs/dbraw/zinc/24/79/12/221247912.db2.gz RJXCMQLHKBQOMX-UHFFFAOYSA-N 0 0 387.443 3.561 50 30 GHEARN Cc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1 ZINC000013130685 221262244 /nfs/dbraw/zinc/26/22/44/221262244.db2.gz HKGHWOLADRHPHJ-INIZCTEOSA-N 0 0 386.245 3.966 50 30 GHEARN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3)S2)c1 ZINC000013147460 221263339 /nfs/dbraw/zinc/26/33/39/221263339.db2.gz DCPLUCSKYAHSDW-WXVFVKJXSA-N 0 0 383.473 3.675 50 30 GHEARN CCCOc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000014198604 221304158 /nfs/dbraw/zinc/30/41/58/221304158.db2.gz HAIMVEOWFKNEQP-UHFFFAOYSA-N 0 0 377.488 3.695 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019203680 221399017 /nfs/dbraw/zinc/39/90/17/221399017.db2.gz WVIDZHCBPBZVDK-SFHVURJKSA-N 0 0 384.432 3.762 50 30 GHEARN O=C1C[C@@H](c2cccs2)CC2=Nc3ncnn3[C@H](c3cccc([N+](=O)[O-])c3)C12 ZINC000018197366 221389902 /nfs/dbraw/zinc/38/99/02/221389902.db2.gz YXBIBRAWAVPYQB-KPZWWZAWSA-N 0 0 393.428 3.664 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1C(=O)C[C@H](c3cccs3)CC1=N2 ZINC000018196242 221389995 /nfs/dbraw/zinc/38/99/95/221389995.db2.gz KCTYMXTWPYUJTL-DIFFPNOSSA-N 0 0 397.891 3.991 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(O)c(O)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196470 221390334 /nfs/dbraw/zinc/39/03/34/221390334.db2.gz RCYOUDWBWQTWMT-QFYYESIMSA-N 0 0 395.440 3.546 50 30 GHEARN COc1cccc([C@@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c1OC ZINC000018196795 221390571 /nfs/dbraw/zinc/39/05/71/221390571.db2.gz MRMYWRUQQGWUQW-HXUWFJFHSA-N 0 0 379.412 3.997 50 30 GHEARN Cc1sc(NC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C#N)c1C ZINC000032986047 221761350 /nfs/dbraw/zinc/76/13/50/221761350.db2.gz VUILIQLRNMWPGD-QGZVFWFLSA-N 0 0 395.484 3.886 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)Cc1ccc(Cl)cc1 ZINC000040112199 221906889 /nfs/dbraw/zinc/90/68/89/221906889.db2.gz IGIHCUKTLCMGIO-ZDUSSCGKSA-N 0 0 395.894 3.551 50 30 GHEARN COc1ccccc1-c1noc([C@@H]2CCCN2C(=O)Nc2cccc(C#N)c2)n1 ZINC000064747668 222080940 /nfs/dbraw/zinc/08/09/40/222080940.db2.gz HCPMAKZASZKIHX-KRWDZBQOSA-N 0 0 389.415 3.986 50 30 GHEARN CC[C@@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccc2c(c1)OCCCO2 ZINC000064987004 222092231 /nfs/dbraw/zinc/09/22/31/222092231.db2.gz MDCUKALUJOKJCM-LJQANCHMSA-N 0 0 389.455 3.942 50 30 GHEARN CCc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\OC(C)=O)cc1 ZINC000067350855 222146892 /nfs/dbraw/zinc/14/68/92/222146892.db2.gz RVLNXOKELMLMDE-LNVKXUELSA-N 0 0 380.400 3.635 50 30 GHEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100973751 222465572 /nfs/dbraw/zinc/46/55/72/222465572.db2.gz QBARANZGXAPICV-CBFHDUEPSA-N 0 0 396.490 3.568 50 30 GHEARN CC(=O)c1c[nH]c(C(=O)O[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000098054160 518250780 /nfs/dbraw/zinc/25/07/80/518250780.db2.gz BWBJKQFTBHNFCP-LPKQHDGYSA-N 0 0 380.444 3.643 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)CC[C@@]1(Cc2ccc(Cl)cc2)CCC(=O)N1 ZINC000014888421 518262712 /nfs/dbraw/zinc/26/27/12/518262712.db2.gz ZLBVZWKAMSLEMV-JOCHJYFZSA-N 0 0 398.890 3.567 50 30 GHEARN C=C(C)CN(CC)C(=O)COC(=O)c1ccccc1NC(=O)c1ccccc1 ZINC000005969046 518593546 /nfs/dbraw/zinc/59/35/46/518593546.db2.gz CFDZSZUXRSLSRX-UHFFFAOYSA-N 0 0 380.444 3.520 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nc2sc3c(c2c(N)n1)CC[C@H](C)C3 ZINC000012557560 518593738 /nfs/dbraw/zinc/59/37/38/518593738.db2.gz NPUVVHYCKCWISG-LBPRGKRZSA-N 0 0 390.578 3.915 50 30 GHEARN C=C(C)CN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 ZINC000071797497 518597278 /nfs/dbraw/zinc/59/72/78/518597278.db2.gz BDUKKNKEHSWAGJ-OAHLLOKOSA-N 0 0 398.956 3.799 50 30 GHEARN C=C(C)CN1CCN(c2nc(CCCC)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000095473221 518607250 /nfs/dbraw/zinc/60/72/50/518607250.db2.gz QWHYGFVSGIUNIQ-UHFFFAOYSA-N 0 0 382.552 3.845 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000016788610 518639932 /nfs/dbraw/zinc/63/99/32/518639932.db2.gz VGUPTGGVRKBUII-UHFFFAOYSA-N 0 0 383.452 3.786 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccc(OC)c(OC)c1 ZINC000004943524 518796707 /nfs/dbraw/zinc/79/67/07/518796707.db2.gz MOSYHBGWVKQTHQ-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN C=CCN1C(=O)N/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O ZINC000033347510 518838443 /nfs/dbraw/zinc/83/84/43/518838443.db2.gz IJVYOBJTWKEPSM-PDGQHHTCSA-N 0 0 396.418 3.882 50 30 GHEARN C=CCn1c(=O)c2c(-c3ccccc3)csc2nc1SCC(=O)NC1CC1 ZINC000003267123 519154265 /nfs/dbraw/zinc/15/42/65/519154265.db2.gz NLHDTJUKWGLIEN-UHFFFAOYSA-N 0 0 397.525 3.682 50 30 GHEARN C=CCn1c(NN=Cc2ccc(N(CC)CC)cc2)nc2ccccc2c1=O ZINC000038193568 519195353 /nfs/dbraw/zinc/19/53/53/519195353.db2.gz KHQHFWILRFFXNZ-KQWNVCNZSA-N 0 0 375.476 3.875 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O ZINC000000808317 519213247 /nfs/dbraw/zinc/21/32/47/519213247.db2.gz IASHHDAZCXYSQU-UHFFFAOYSA-N 0 0 395.484 3.630 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccccc1F ZINC000002624035 519214790 /nfs/dbraw/zinc/21/47/90/519214790.db2.gz BHSKGIIYIHHKFG-UHFFFAOYSA-N 0 0 393.447 3.873 50 30 GHEARN C=CCn1ncc(-c2c(-c3ccccc3)ncn2Cc2cc(COC)[nH]n2)c1C ZINC000067982123 519291791 /nfs/dbraw/zinc/29/17/91/519291791.db2.gz ORTPOVPJSDMSNE-UHFFFAOYSA-N 0 0 388.475 3.826 50 30 GHEARN CC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnnn1-c1ccc(C)cc1 ZINC000013801753 519353369 /nfs/dbraw/zinc/35/33/69/519353369.db2.gz WTKPOOVIWVZOTI-SILNSSARSA-N 0 0 386.868 3.731 50 30 GHEARN CC(=O)C1=C(OC(=O)c2ccc(C)cc2)c2ccccc2S(=O)(=O)N1C(C)C ZINC000020894031 519370904 /nfs/dbraw/zinc/37/09/04/519370904.db2.gz LXHOTWSBTMKVPO-UHFFFAOYSA-N 0 0 399.468 3.522 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)Sc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549761 519829068 /nfs/dbraw/zinc/82/90/68/519829068.db2.gz WNCFYNPGPMGOLT-VLIAUNLRSA-N 0 0 383.521 3.680 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 ZINC000002776292 519971861 /nfs/dbraw/zinc/97/18/61/519971861.db2.gz XNSSOYAMQILRHP-LJQANCHMSA-N 0 0 389.517 3.932 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000059515167 520060608 /nfs/dbraw/zinc/06/06/08/520060608.db2.gz FQXLZPKDONIMJN-GOSISDBHSA-N 0 0 399.451 3.642 50 30 GHEARN CCN(CC(=O)NC(C)C)CC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 ZINC000082086761 520321331 /nfs/dbraw/zinc/32/13/31/520321331.db2.gz PKEBZMOMINOJCJ-FQEVSTJZSA-N 0 0 395.503 3.840 50 30 GHEARN CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000005442093 520516438 /nfs/dbraw/zinc/51/64/38/520516438.db2.gz YZZDWEPIPXQXKU-GRSHGNNSSA-N 0 0 381.384 3.872 50 30 GHEARN CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000019972767 520823553 /nfs/dbraw/zinc/82/35/53/520823553.db2.gz CXKYOYZWGLBDOV-JXFKEZNVSA-N 0 0 385.435 3.516 50 30 biogenic GHEARN CCN(CC)c1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032682593 520928285 /nfs/dbraw/zinc/92/82/85/520928285.db2.gz VFZVDOHDMDBPES-IBGZPJMESA-N 0 0 394.500 3.823 50 30 GHEARN CC1CC[NH+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc4c(c2)OCO4)O3)CC1 ZINC000020611268 521022770 /nfs/dbraw/zinc/02/27/70/521022770.db2.gz LKROBQGLHRVXSL-NHDPSOOVSA-N 0 0 393.439 3.969 50 30 biogenic GHEARN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1 ZINC000004626408 521167947 /nfs/dbraw/zinc/16/79/47/521167947.db2.gz NNECHDCPOBFQHY-KXBFYZLASA-N 0 0 387.476 3.974 50 30 GHEARN CCOc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cc1 ZINC000032751574 521246495 /nfs/dbraw/zinc/24/64/95/521246495.db2.gz HAQDSLUNVCBZNU-NRFANRHFSA-N 0 0 381.476 3.758 50 30 GHEARN CCOc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)Cc2ccco2)cc1 ZINC000032751576 521272796 /nfs/dbraw/zinc/27/27/96/521272796.db2.gz HAQDSLUNVCBZNU-OAQYLSRUSA-N 0 0 381.476 3.758 50 30 GHEARN CCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nnc1-c1ccncc1 ZINC000005320774 521634186 /nfs/dbraw/zinc/63/41/86/521634186.db2.gz VISWEWBSEISDDO-UHFFFAOYSA-N 0 0 392.488 3.547 50 30 GHEARN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(C)c3C)C(=O)N2C)cc1 ZINC000013714758 521940105 /nfs/dbraw/zinc/94/01/05/521940105.db2.gz QMORSIQLIJBOBO-YBLIXAOFSA-N 0 0 383.473 3.662 50 30 GHEARN COC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(C#N)cc2)cc1 ZINC000012660664 522084789 /nfs/dbraw/zinc/08/47/89/522084789.db2.gz ZFRIESNDJBLNPY-XTCLZLMSSA-N 0 0 395.418 3.952 50 30 GHEARN COC(=O)c1ccc([C@@H]2[C@H](C(C)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 ZINC000036000002 522169850 /nfs/dbraw/zinc/16/98/50/522169850.db2.gz TTYFPQQXVOHDAF-BHIFYINESA-N 0 0 397.434 3.589 50 30 GHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000018008425 522245727 /nfs/dbraw/zinc/24/57/27/522245727.db2.gz CGEGHJZXHUJTRX-OAQYLSRUSA-N 0 0 399.450 3.931 50 30 GHEARN Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1O ZINC000002640997 534628903 /nfs/dbraw/zinc/62/89/03/534628903.db2.gz OIOHCCXOWCVXAN-NSHDSACASA-N 0 0 384.457 3.554 50 30 GHEARN CN(CC(=O)NC(=O)NCc1ccccc1)Cc1cccc(Cl)c1Cl ZINC000057347680 522427056 /nfs/dbraw/zinc/42/70/56/522427056.db2.gz RKBYEQDNFZISDC-UHFFFAOYSA-N 0 0 380.275 3.656 50 30 GHEARN COc1cc([C@H](C#N)NC(=O)Cc2ccc3ccccc3c2)cc(OC)c1OC ZINC000058218609 522937941 /nfs/dbraw/zinc/93/79/41/522937941.db2.gz HBTQHAIPROJORC-IBGZPJMESA-N 0 0 390.439 3.789 50 30 GHEARN COC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccccc13)C2=O ZINC000028182598 523229493 /nfs/dbraw/zinc/22/94/93/523229493.db2.gz PGCHPUUWYSZBFA-GRSHGNNSSA-N 0 0 377.396 3.655 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000013596640 523440397 /nfs/dbraw/zinc/44/03/97/523440397.db2.gz GOEHRYBRCFHAFZ-SGZMSURCSA-N 0 0 397.500 3.866 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(O)c1 ZINC000101315619 523665331 /nfs/dbraw/zinc/66/53/31/523665331.db2.gz ACTWUIQIPUOVDZ-OPURJYLOSA-N 0 0 378.428 3.623 50 30 GHEARN COc1cccc([C@H]2CC(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2)c1 ZINC000100152156 524173543 /nfs/dbraw/zinc/17/35/43/524173543.db2.gz RMNNNHMQGOFWKL-GOSISDBHSA-N 0 0 381.472 3.875 50 30 GHEARN COc1ccc(OC)c(-c2csc(C3=C(N)N(c4ccccc4)CC3=O)n2)c1 ZINC000034769633 524794023 /nfs/dbraw/zinc/79/40/23/524794023.db2.gz HTXIBAOGIVZWMP-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN COc1ccc(OC)c(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c1 ZINC000004812616 524803676 /nfs/dbraw/zinc/80/36/76/524803676.db2.gz JNFWETOQUZZJLM-OEAKJJBVSA-N 0 0 377.448 3.860 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017080101 525228890 /nfs/dbraw/zinc/22/88/90/525228890.db2.gz QUHFQQMZNUOMMT-YJBOKZPZSA-N 0 0 392.411 3.608 50 30 GHEARN Cc1cc(OCC(=O)ONC(=N)c2ccc(Cl)cc2)ccc1Br ZINC000005092454 525367756 /nfs/dbraw/zinc/36/77/56/525367756.db2.gz VKEIYUPGJSRENX-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN COc1ccc2[nH]c(SCC(=O)N(CCC#N)c3ccccc3OC)nc2c1 ZINC000004252369 525679415 /nfs/dbraw/zinc/67/94/15/525679415.db2.gz WVMOAFAJKGVRCZ-UHFFFAOYSA-N 0 0 396.472 3.619 50 30 GHEARN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=N)c1ccc([N+](=O)[O-])cc1 ZINC000017084008 525923884 /nfs/dbraw/zinc/92/38/84/525923884.db2.gz RUCVLJSZUVCTEN-CYBMUJFWSA-N 0 0 385.420 3.523 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccs1 ZINC000000625949 526833799 /nfs/dbraw/zinc/83/37/99/526833799.db2.gz ARUASAPCMDUTAY-IAQYHMDHSA-N 0 0 375.471 3.567 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1F)CN(C[C@@H]1CCCO1)CO3 ZINC000013730208 527124339 /nfs/dbraw/zinc/12/43/39/527124339.db2.gz ADZQTMJKBZGWRE-ANQVYJHKSA-N 0 0 381.403 3.773 50 30 GHEARN O=S(=O)(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2ccccn2)s1 ZINC000001038142 527203686 /nfs/dbraw/zinc/20/36/86/527203686.db2.gz HWSDLZCLVHPENZ-YBFXNURJSA-N 0 0 377.878 3.776 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1ccncc1 ZINC000006907780 527345427 /nfs/dbraw/zinc/34/54/27/527345427.db2.gz AUPUKQIYSQWPDY-OAHLLOKOSA-N 0 0 391.500 3.596 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1cccc(C)c1 ZINC000032972421 527629664 /nfs/dbraw/zinc/62/96/64/527629664.db2.gz JOKCMKFHLGAURA-UHFFFAOYSA-N 0 0 393.466 3.883 50 30 GHEARN COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCc2ccccn2)cc1 ZINC000046126005 570210021 /nfs/dbraw/zinc/21/00/21/570210021.db2.gz HPICDLIJAOJXOG-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000046131995 570212196 /nfs/dbraw/zinc/21/21/96/570212196.db2.gz LBHCQOOECPMYAQ-KRWDZBQOSA-N 0 0 375.831 3.856 50 30 GHEARN CN(Cc1cccc(C#N)c1)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1 ZINC000047863069 570215718 /nfs/dbraw/zinc/21/57/18/570215718.db2.gz QRWBEERWMCNCCH-UHFFFAOYSA-N 0 0 383.757 3.820 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000006113349 570247955 /nfs/dbraw/zinc/24/79/55/570247955.db2.gz SMMAXODMHYXODS-QNZHOBDDSA-N 0 0 384.482 3.534 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2ccccc2c1=O ZINC000001514887 570264168 /nfs/dbraw/zinc/26/41/68/570264168.db2.gz RUCGOYXZDXBLRL-UHFFFAOYSA-N 0 0 379.485 3.930 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CC)s1 ZINC000002729547 570296108 /nfs/dbraw/zinc/29/61/08/570296108.db2.gz JWYTUAYKDLDJNJ-MRXNPFEDSA-N 0 0 375.490 3.801 50 30 GHEARN C=CCN(C(=O)c1ccc(=O)n(CCCC)n1)c1nc(-c2ccccc2)cs1 ZINC000022916229 570296884 /nfs/dbraw/zinc/29/68/84/570296884.db2.gz SALOYIOJEVTMPL-UHFFFAOYSA-N 0 0 394.500 4.000 50 30 GHEARN O=C(Nc1cccc(C#Cc2cccs2)c1)C1CCN(C(=O)C2CC2)CC1 ZINC000025746355 570304824 /nfs/dbraw/zinc/30/48/24/570304824.db2.gz IGIUTQKZKIRXIJ-UHFFFAOYSA-N 0 0 378.497 3.735 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000003098441 570328454 /nfs/dbraw/zinc/32/84/54/570328454.db2.gz RVSQDUOWKDKKHJ-FQEVSTJZSA-N 0 0 383.444 3.727 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccccc2OCC)C1=O ZINC000007332316 570332791 /nfs/dbraw/zinc/33/27/91/570332791.db2.gz NUFBLTVISISHSP-JXAWBTAJSA-N 0 0 379.412 3.912 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1 ZINC000000798044 570339032 /nfs/dbraw/zinc/33/90/32/570339032.db2.gz GKBVDXZBNMGECX-NRFANRHFSA-N 0 0 399.450 3.872 50 30 GHEARN COc1ccc(Br)cc1CN(C)c1ccc([N+](=O)[O-])cc1C#N ZINC000006250295 570348315 /nfs/dbraw/zinc/34/83/15/570348315.db2.gz RTCJCJNQEYQZDZ-UHFFFAOYSA-N 0 0 376.210 3.874 50 30 GHEARN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3F)C(=O)[C@@H]12 ZINC000004892868 570358006 /nfs/dbraw/zinc/35/80/06/570358006.db2.gz ASUUYXFAZQGOMM-ZKKFKWFVSA-N 0 0 397.405 3.575 50 30 GHEARN C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)N1CCCC1 ZINC000004917859 570365501 /nfs/dbraw/zinc/36/55/01/570365501.db2.gz BNDRCMUEGJPIOZ-OAHLLOKOSA-N 0 0 380.469 3.877 50 30 GHEARN N#CCCN(/N=C/c1cccc2ccccc12)C1=NS(=O)(=O)c2ccccc21 ZINC000005777278 570406815 /nfs/dbraw/zinc/40/68/15/570406815.db2.gz CAKUZZACAQTPMM-HZHRSRAPSA-N 0 0 388.452 3.538 50 30 GHEARN O=C(/C=C/N1CCN(Cc2ccccc2F)CC1)c1ccc(OC(F)F)cc1 ZINC000035679283 570412538 /nfs/dbraw/zinc/41/25/38/570412538.db2.gz APDNMYRVPSDZTI-MDZDMXLPSA-N 0 0 390.405 3.941 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004906685 570416989 /nfs/dbraw/zinc/41/69/89/570416989.db2.gz NZRPOKBPRTWDSW-XMSQKQJNSA-N 0 0 395.499 3.939 50 30 biogenic GHEARN CN1C(=O)[C@H](CC(=O)NCc2ccccc2)SC1=Nc1ccccc1Cl ZINC000252602138 570419701 /nfs/dbraw/zinc/41/97/01/570419701.db2.gz FFUDUIPZGNBHKX-INIZCTEOSA-N 0 0 387.892 3.608 50 30 GHEARN COc1cc(CN=Nc2oc(-c3ccccc3)nc2C#N)cc(OC)c1OC ZINC000026779563 570428675 /nfs/dbraw/zinc/42/86/75/570428675.db2.gz BSAUIJOXIANMMX-WSDLNYQXSA-N 0 0 378.388 3.685 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1)c1ccc(F)cc1 ZINC000005409214 570438369 /nfs/dbraw/zinc/43/83/69/570438369.db2.gz TWPBIHBYUATHRE-WMLDXEAASA-N 0 0 387.432 3.645 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1F ZINC000005445500 570439772 /nfs/dbraw/zinc/43/97/72/570439772.db2.gz WNYOAAQALJSSLN-OAHLLOKOSA-N 0 0 390.208 3.796 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C)c(OC)c1 ZINC000005445506 570439974 /nfs/dbraw/zinc/43/99/74/570439974.db2.gz FYKKKRMJSVFQLW-QGZVFWFLSA-N 0 0 387.819 3.565 50 30 GHEARN CC(=O)O[C@@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000254129577 570445967 /nfs/dbraw/zinc/44/59/67/570445967.db2.gz UCLVTARKINLGLA-LIASLNQGSA-N 0 0 388.504 3.992 50 30 GHEARN N#Cc1ccc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 ZINC000006549964 570473476 /nfs/dbraw/zinc/47/34/76/570473476.db2.gz RSGCCOHILNEEEZ-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000006238827 570473488 /nfs/dbraw/zinc/47/34/88/570473488.db2.gz HMFXLRUGMRQLOH-GOSISDBHSA-N 0 0 385.847 3.955 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000005206896 570506506 /nfs/dbraw/zinc/50/65/06/570506506.db2.gz VUYMYSMXORJRCB-ASSNKEHSSA-N 0 0 389.455 3.640 50 30 GHEARN COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(OC)c1)CO2 ZINC000022958100 570507088 /nfs/dbraw/zinc/50/70/88/570507088.db2.gz JYXWCUUCTQXSGI-VZUCSPMQSA-N 0 0 391.217 3.831 50 30 GHEARN CC(=O)Oc1ccc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 ZINC000005228842 570518804 /nfs/dbraw/zinc/51/88/04/570518804.db2.gz UHADSOUEZOITCH-DNVJHFABSA-N 0 0 397.434 3.602 50 30 GHEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000005273383 570547406 /nfs/dbraw/zinc/54/74/06/570547406.db2.gz OAZFVGVKHAZWQX-UHFFFAOYSA-N 0 0 394.387 3.544 50 30 GHEARN CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(OC)c2)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006758352 570574000 /nfs/dbraw/zinc/57/40/00/570574000.db2.gz PSQCBFSUPJANGD-FPOVZHCZSA-N 0 0 395.411 3.923 50 30 GHEARN C[C@@H](c1ccon1)N(C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381304 570763110 /nfs/dbraw/zinc/76/31/10/570763110.db2.gz QZRGMPMUSPAXFB-AWEZNQCLSA-N 0 0 376.420 3.547 50 30 GHEARN CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005931410 570804847 /nfs/dbraw/zinc/80/48/47/570804847.db2.gz VCJHGHDMRXMNPP-XHDPSFHLSA-N 0 0 382.489 3.620 50 30 GHEARN Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)Nc1cccc(C#N)c1 ZINC000033086499 570808472 /nfs/dbraw/zinc/80/84/72/570808472.db2.gz PLIBXIIQCLJHIT-UHFFFAOYSA-N 0 0 380.429 3.595 50 30 GHEARN CC1=CC=CC2=N/C(=N/S(=O)(=O)c3ccc(F)cc3F)c3ccccc3CN12 ZINC000012488243 570821829 /nfs/dbraw/zinc/82/18/29/570821829.db2.gz LEWKKJWVCPZUDC-HIXSDJFHSA-N 0 0 399.422 3.788 50 30 GHEARN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1O ZINC000101657905 570828662 /nfs/dbraw/zinc/82/86/62/570828662.db2.gz BQFOUYIWWZXSJQ-WQRHYEAKSA-N 0 0 396.418 3.751 50 30 GHEARN CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)c1cccc(C#N)c1 ZINC000007329155 570830097 /nfs/dbraw/zinc/83/00/97/570830097.db2.gz VKJCVKIKGLTEHT-UHFFFAOYSA-N 0 0 377.227 3.680 50 30 GHEARN CCc1ccc(-n2c(C)cc(C(=O)CSc3ncc(C#N)c(N)n3)c2C)cc1 ZINC000007462678 570847114 /nfs/dbraw/zinc/84/71/14/570847114.db2.gz UXJKLOFIOGSVOL-UHFFFAOYSA-N 0 0 391.500 3.875 50 30 GHEARN C=CCSc1nnc(NC(=O)COc2cccc3c2OC(C)(C)C3)s1 ZINC000003406477 570864854 /nfs/dbraw/zinc/86/48/54/570864854.db2.gz LMJLFZAATWXFLV-UHFFFAOYSA-N 0 0 377.491 3.547 50 30 GHEARN N#C[C@H](NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccsc1 ZINC000170623031 570881305 /nfs/dbraw/zinc/88/13/05/570881305.db2.gz CZYZALWDOIZZNU-LBPRGKRZSA-N 0 0 378.335 3.812 50 30 GHEARN CC(C)[C@H]1SC(NN=Cc2ccc(OCc3ccc(F)cc3)cc2)=NC1=O ZINC000003671387 570882680 /nfs/dbraw/zinc/88/26/80/570882680.db2.gz COFYSWDZSXSLNO-NMONLQQWSA-N 0 0 385.464 3.982 50 30 GHEARN C=CCc1cccc(C=NNN2C(=S)N=NC2c2ccc(OCC)cc2)c1O ZINC000006876109 570939635 /nfs/dbraw/zinc/93/96/35/570939635.db2.gz RGZXKMHJVRLSHA-FYJGNVAPSA-N 0 0 395.488 3.644 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O ZINC000004807116 570996642 /nfs/dbraw/zinc/99/66/42/570996642.db2.gz CUSPDHDCWUILRS-UHFFFAOYSA-N 0 0 397.843 3.512 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)/C=C/c3ccccc3Cl)sc2C1 ZINC000004275242 571040922 /nfs/dbraw/zinc/04/09/22/571040922.db2.gz ZIWVSWJHCPCADY-VOTSOKGWSA-N 0 0 385.876 3.830 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1C ZINC000004513034 571042280 /nfs/dbraw/zinc/04/22/80/571042280.db2.gz YPRRSUUSRXXIRO-UHFFFAOYSA-N 0 0 393.443 3.891 50 30 GHEARN CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC12CCCCC2 ZINC000329012310 838354805 /nfs/dbraw/zinc/35/48/05/838354805.db2.gz DYUUWBXVLYKDJS-UHFFFAOYSA-N 0 0 388.899 3.667 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@H]2CCCC[C@]21c1ccccc1 ZINC000162740020 840300611 /nfs/dbraw/zinc/30/06/11/840300611.db2.gz DKGVHMTUMRTQKK-DVECYGJZSA-N 0 0 389.499 3.724 50 30 GHEARN CCCCOc1ccc([C@@H]2C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)cc1 ZINC000002494981 861213654 /nfs/dbraw/zinc/21/36/54/861213654.db2.gz VOQKLSKLROYHIL-SFHVURJKSA-N 0 0 385.460 3.720 50 30 GHEARN CC(=NOCC(=O)N[C@H]1CCCC[C@@H]1C)c1nc2ccccc2n1C(F)F ZINC000254347623 851480085 /nfs/dbraw/zinc/48/00/85/851480085.db2.gz JLPYTQIWROQDPN-JSGCOSHPSA-N 0 0 378.423 3.867 50 30 GHEARN CN(c1ccc(OCc2ccccc2C#N)cc1)S(=O)(=O)c1ccccc1 ZINC000003384951 862378431 /nfs/dbraw/zinc/37/84/31/862378431.db2.gz OCANNLQPVRUQDA-UHFFFAOYSA-N 0 0 378.453 3.962 50 30 GHEARN COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)cc1 ZINC000003610357 862516407 /nfs/dbraw/zinc/51/64/07/862516407.db2.gz JXSCZTPLBJNUGG-UHFFFAOYSA-N 0 0 394.456 3.784 50 30 GHEARN CCC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F ZINC000002301774 855185315 /nfs/dbraw/zinc/18/53/15/855185315.db2.gz QFLKFRPNISNYBS-UHFFFAOYSA-N 0 0 390.231 3.952 50 30 GHEARN CCC(=O)N1CCc2cc(C(=O)NCCSCc3ccccc3C#N)ccc21 ZINC000040143641 856680116 /nfs/dbraw/zinc/68/01/16/856680116.db2.gz ICWVSYHXSKOKFW-UHFFFAOYSA-N 0 0 393.512 3.521 50 30 GHEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(C3SCCS3)cc2)c1 ZINC000040146474 856682175 /nfs/dbraw/zinc/68/21/75/856682175.db2.gz ZNILQWNYNWKALV-UHFFFAOYSA-N 0 0 396.537 3.857 50 30 GHEARN O=C1C[C@@H](c2ccccc2O)CC2=Nc3ncnn3[C@@H](c3ccc(F)cc3)C12 ZINC000009042410 856723038 /nfs/dbraw/zinc/72/30/38/856723038.db2.gz GGZIOZHHWPZWLN-RBZFPXEDSA-N 0 0 376.391 3.539 50 30 GHEARN COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1[N+](=O)[O-] ZINC000004183730 862849460 /nfs/dbraw/zinc/84/94/60/862849460.db2.gz DDYKKWFFONFHQC-QOCHGBHMSA-N 0 0 377.356 3.608 50 30 GHEARN N#Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1 ZINC000008748427 857230338 /nfs/dbraw/zinc/23/03/38/857230338.db2.gz SRIONNAXOXNXRF-UHFFFAOYSA-N 0 0 375.457 3.700 50 30 GHEARN COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c1 ZINC000012858035 859631425 /nfs/dbraw/zinc/63/14/25/859631425.db2.gz VBNZRFALMOPJSZ-JMIUGGIZSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN COC(=O)COc1ccc(C(=O)/C=C/c2nc3cc(Cl)ccc3n2C)cc1 ZINC000084311091 859793120 /nfs/dbraw/zinc/79/31/20/859793120.db2.gz PZXJNRUHLLRWLF-MDZDMXLPSA-N 0 0 384.819 3.675 50 30 GHEARN Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CCSC[C@H]1C#N ZINC000095985597 860733122 /nfs/dbraw/zinc/73/31/22/860733122.db2.gz UYHOTOVVYZLCAJ-CQSZACIVSA-N 0 0 389.477 3.529 50 30 GHEARN N#C[C@H]1CCCC[C@H]1NC(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1 ZINC000596736959 864450961 /nfs/dbraw/zinc/45/09/61/864450961.db2.gz UKQAPWIMQPLRFT-VQIMIIECSA-N 0 0 397.500 3.864 50 30 GHEARN O=C(N[C@@H](C(=O)OCC(=NO)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000252639076 871712024 /nfs/dbraw/zinc/71/20/24/871712024.db2.gz YIEOASHIOQMFSF-OAQYLSRUSA-N 0 0 388.423 3.579 50 30 GHEARN COc1cc(/C=C\C(=O)c2ccc(OC(F)F)c(OC)c2)cc(OC)c1O ZINC000096018659 883589786 /nfs/dbraw/zinc/58/97/86/883589786.db2.gz CFUWZAYWLUVKDY-XQRVVYSFSA-N 0 0 380.343 3.916 50 30 GHEARN CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N ZINC000019940241 900061101 /nfs/dbraw/zinc/06/11/01/900061101.db2.gz UXRLWSKWEAGBHV-UHFFFAOYSA-N 0 0 396.472 3.518 50 30 GHEARN COCCNc1nc(Nc2ccccc2OC)c(C#N)c2c1COC(C)(C)C2 ZINC000020649070 900176429 /nfs/dbraw/zinc/17/64/29/900176429.db2.gz AYWCOTARUOFEKM-UHFFFAOYSA-N 0 0 382.464 3.615 50 30 GHEARN N#CCCn1cc(/C=C2/N=C(c3ccccc3)OC2=O)c(-c2ccc(F)cc2)n1 ZINC000003188017 901062638 /nfs/dbraw/zinc/06/26/38/901062638.db2.gz GVEXGZQSTWPMHQ-CPNJWEJPSA-N 0 0 386.386 3.947 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc(Cl)cc1N ZINC000103419967 904431887 /nfs/dbraw/zinc/43/18/87/904431887.db2.gz JKQZASPFFKWFQZ-YBFXNURJSA-N 0 0 384.863 3.960 50 30 GHEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N21 ZINC000002964277 911915615 /nfs/dbraw/zinc/91/56/15/911915615.db2.gz REWBZCLTOLFCFP-SFHVURJKSA-N 0 0 385.452 3.626 50 30 GHEARN O=C1CS/C(=N/Cc2ccccc2)N1N=Cc1ccc(Br)cc1 ZINC000254287157 916435508 /nfs/dbraw/zinc/43/55/08/916435508.db2.gz LXZYMQSKEGBYIO-IYCSRPCRSA-N 0 0 388.290 3.915 50 30 GHEARN COc1ccc(C=NOCC(=O)N(Cc2ccccc2)C(C)(C)C)c(OC)c1 ZINC000254841887 1021188565 /nfs/dbraw/zinc/18/85/65/1021188565.db2.gz XCVCHFHTHJHNQQ-UHFFFAOYSA-N 0 0 384.476 3.882 50 30 GHEARN CN(C)C(=O)c1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2C#N)c1 ZINC000328592983 231045930 /nfs/dbraw/zinc/04/59/30/231045930.db2.gz SJBLODNMWYVGGR-UHFFFAOYSA-N 0 0 391.349 3.946 50 30 GHEARN O=C(Cc1ccccc1)N1CCC[C@@H]1C(=O)NCCc1nc2ccccc2o1 ZINC000328591808 231046003 /nfs/dbraw/zinc/04/60/03/231046003.db2.gz NYTWFWKGEZOXEE-GOSISDBHSA-N 0 0 377.444 3.561 50 30 GHEARN O=C(NCCNc1ccccc1[N+](=O)[O-])c1cnc(Cl)c(Br)c1 ZINC000328592641 231046024 /nfs/dbraw/zinc/04/60/24/231046024.db2.gz RNQRBUWRXYYJDB-UHFFFAOYSA-N 0 0 399.632 3.822 50 30 GHEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1 ZINC000001243543 212232853 /nfs/dbraw/zinc/23/28/53/212232853.db2.gz GJGJGKARTZLTCJ-ZVHZXABRSA-N 0 0 385.423 3.872 50 30 GHEARN CC(C)[C@H]1Cc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2CO1 ZINC000001260223 212232196 /nfs/dbraw/zinc/23/21/96/212232196.db2.gz DRNPRPLFISFJBY-OAHLLOKOSA-N 0 0 385.514 3.844 50 30 GHEARN CCOc1ccc([C@@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc2ccc(F)cc2)cc1 ZINC000001187563 212227252 /nfs/dbraw/zinc/22/72/52/212227252.db2.gz JPWYSGZWDCTHSR-RTWAWAEBSA-N 0 0 393.418 3.815 50 30 GHEARN C/C(=N\OCc1ccc(C(=O)N2CCOCC2)o1)c1ccc(Cl)cc1Cl ZINC000001038777 212208313 /nfs/dbraw/zinc/20/83/13/212208313.db2.gz SEUKNRKQFMSYRN-CIAFOILYSA-N 0 0 397.258 4.000 50 30 GHEARN N=c1c2cnn(-c3ccccc3)c2ncn1/N=C/c1ccc(Cl)cc1Cl ZINC000001034219 212207002 /nfs/dbraw/zinc/20/70/02/212207002.db2.gz ULKDIFCQLRBPPL-HDIPKSAISA-N 0 0 383.242 3.890 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1 ZINC000000795012 212182637 /nfs/dbraw/zinc/18/26/37/212182637.db2.gz XGPXKLAAAKMNHM-RHSMWYFYSA-N 0 0 387.819 3.690 50 30 GHEARN COc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1 ZINC000000778161 212179066 /nfs/dbraw/zinc/17/90/66/212179066.db2.gz RXOZVAQMDRYKDI-GOSISDBHSA-N 0 0 395.484 3.585 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(O)c1 ZINC000000720027 212178425 /nfs/dbraw/zinc/17/84/25/212178425.db2.gz ACTWUIQIPUOVDZ-FOPRYUNUSA-N 0 0 378.428 3.623 50 30 GHEARN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1O ZINC000000672047 212172069 /nfs/dbraw/zinc/17/20/69/212172069.db2.gz JIDLGIZOCIHMDK-RCCKNPSSSA-N 0 0 388.489 3.716 50 30 GHEARN C=CCSc1nnc2n1c1sc3c(c1c(=O)n2-c1ccccc1)CCC3 ZINC000002254499 212102005 /nfs/dbraw/zinc/10/20/05/212102005.db2.gz OOZJQUCOVDTVBY-UHFFFAOYSA-N 0 0 380.498 3.862 50 30 GHEARN C=CCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 ZINC000002411570 212101239 /nfs/dbraw/zinc/10/12/39/212101239.db2.gz LJEFZLIHJKNCAY-UHFFFAOYSA-N 0 0 398.875 3.839 50 30 GHEARN C=CCOc1ccccc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@@H](C)C2)cs1 ZINC000012913095 212097890 /nfs/dbraw/zinc/09/78/90/212097890.db2.gz IREFACFUFWHTJG-GASCZTMLSA-N 0 0 387.505 3.569 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1OC ZINC000001276364 212100770 /nfs/dbraw/zinc/10/07/70/212100770.db2.gz HDLQKEKTQTTWGA-UHFFFAOYSA-N 0 0 397.456 3.526 50 30 GHEARN O=C(c1ccc(OC(F)F)c(C#Cc2ccccn2)c1)N1Cc2cccnc2C1 ZINC000103262427 212081839 /nfs/dbraw/zinc/08/18/39/212081839.db2.gz JITMSIRHBAVREW-UHFFFAOYSA-N 0 0 391.377 3.634 50 30 in-vitro GHEARN C=CCn1c(SCC(N)=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2 ZINC000005776459 212081425 /nfs/dbraw/zinc/08/14/25/212081425.db2.gz GKTKUUKRMJQLDY-ZDUSSCGKSA-N 0 0 390.578 3.921 50 30 GHEARN C=CCNC(=O)/C(=C\c1ccccc1)NC(=O)c1ccc(Br)cc1 ZINC000004836862 212078997 /nfs/dbraw/zinc/07/89/97/212078997.db2.gz YPZWEKVYJWDTLE-GHRIWEEISA-N 0 0 385.261 3.522 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000100342987 533138806 /nfs/dbraw/zinc/13/88/06/533138806.db2.gz PQZBWMJOIRQIJZ-YDJIHCHBSA-N 0 0 386.407 3.717 50 30 GHEARN CC(=O)Nc1ccc(Oc2cc(C#N)c(C#N)cc2-n2nnc3ccccc32)cc1 ZINC000002751346 220560897 /nfs/dbraw/zinc/56/08/97/220560897.db2.gz BXTIBMIKTUCMTQ-UHFFFAOYSA-N 0 0 394.394 3.915 50 30 GHEARN N#Cc1c(NC(=O)CCNC(=O)c2ccccc2Cl)sc2c1CCCC2 ZINC000003375508 220637895 /nfs/dbraw/zinc/63/78/95/220637895.db2.gz DZQNQLFBEROBFA-UHFFFAOYSA-N 0 0 387.892 3.911 50 30 GHEARN CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000004136507 220684500 /nfs/dbraw/zinc/68/45/00/220684500.db2.gz LBPUMDZYLHYBRO-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)c(OC)c1 ZINC000004948929 220798732 /nfs/dbraw/zinc/79/87/32/220798732.db2.gz YDXCSLBAOSSCHQ-SRZZPIQSSA-N 0 0 383.473 3.545 50 30 GHEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1 ZINC000004948037 220798778 /nfs/dbraw/zinc/79/87/78/220798778.db2.gz VKZKQXVJAKJPFL-UHFFFAOYSA-N 0 0 394.170 3.569 50 30 GHEARN COc1ccc(OC)c([C@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)c1 ZINC000006050405 220915978 /nfs/dbraw/zinc/91/59/78/220915978.db2.gz AHJKJDUJLQFCFW-GOSISDBHSA-N 0 0 386.835 3.868 50 30 GHEARN CN(C(=S)NC(=O)c1ccccc1)c1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006759443 220958990 /nfs/dbraw/zinc/95/89/90/220958990.db2.gz JMRIGQFPFIUYLK-UHFFFAOYSA-N 0 0 385.514 3.622 50 30 GHEARN COc1ccc(Nc2n[nH]c(NC(=O)COc3ccc(Cl)cc3)c2C#N)cc1 ZINC000006908317 220977301 /nfs/dbraw/zinc/97/73/01/220977301.db2.gz AKBVBAITFSQQFF-UHFFFAOYSA-N 0 0 397.822 3.704 50 30 GHEARN CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)s1 ZINC000007269483 220991898 /nfs/dbraw/zinc/99/18/98/220991898.db2.gz FZPNUWGEWQVEBO-UHFFFAOYSA-N 0 0 382.470 3.632 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1cccc2ccccc21 ZINC000007718426 221006830 /nfs/dbraw/zinc/00/68/30/221006830.db2.gz ZDPCHSINNJFMFS-INIZCTEOSA-N 0 0 387.439 3.576 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 ZINC000007779506 221011590 /nfs/dbraw/zinc/01/15/90/221011590.db2.gz ADFUJUVWHYAFLL-SNAWJCMRSA-N 0 0 380.347 3.834 50 30 GHEARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H](C)Oc1ccc(C#N)cc1 ZINC000007824596 221013695 /nfs/dbraw/zinc/01/36/95/221013695.db2.gz VXJGCJZQUFPKHH-SFHVURJKSA-N 0 0 388.471 3.504 50 30 GHEARN Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1sccc1C#N ZINC000007831232 221013913 /nfs/dbraw/zinc/01/39/13/221013913.db2.gz DGFRYVZQFMZPMW-GFCCVEGCSA-N 0 0 381.413 3.767 50 30 GHEARN CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1C ZINC000008321377 221036991 /nfs/dbraw/zinc/03/69/91/221036991.db2.gz LFPMIODOSZHIBK-CMDGGOBGSA-N 0 0 387.432 3.730 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3ccc(F)cc3)ccc2OCC(C)(C)C1=O ZINC000008959622 221065406 /nfs/dbraw/zinc/06/54/06/221065406.db2.gz PLGIIMJDRYBMEV-UHFFFAOYSA-N 0 0 398.434 3.781 50 30 GHEARN CNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)s1 ZINC000008728878 221052532 /nfs/dbraw/zinc/05/25/32/221052532.db2.gz CJAIJNOGRTXAPJ-UHFFFAOYSA-N 0 0 398.517 3.590 50 30 GHEARN COc1ccc2cc([C@]3(C)NC(=O)N(Cc4ccc(C#N)cc4)C3=O)ccc2c1 ZINC000009534630 221085067 /nfs/dbraw/zinc/08/50/67/221085067.db2.gz PLQNRSUZTOGICX-QHCPKHFHSA-N 0 0 385.423 3.687 50 30 GHEARN CCCCn1nnnc1COC(=O)c1ccccc1Sc1ccccc1C#N ZINC000012589074 221211152 /nfs/dbraw/zinc/21/11/52/221211152.db2.gz ZBMHIVRPTQQBNG-UHFFFAOYSA-N 0 0 393.472 3.853 50 30 GHEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)COc2ccccc2C#N)c1C#N ZINC000012738869 221222194 /nfs/dbraw/zinc/22/21/94/221222194.db2.gz HNQGOZBZERSFAX-UHFFFAOYSA-N 0 0 384.439 3.914 50 30 GHEARN COc1cc(COC(=O)COc2ccc(C#N)cc2)cc(Cl)c1OC(F)F ZINC000012903510 221244408 /nfs/dbraw/zinc/24/44/08/221244408.db2.gz KZHYGWPHKBUTKE-UHFFFAOYSA-N 0 0 397.761 3.944 50 30 GHEARN C=CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC ZINC000013518576 221270235 /nfs/dbraw/zinc/27/02/35/221270235.db2.gz ARJQWGDGOORFME-NRFANRHFSA-N 0 0 394.496 3.779 50 30 GHEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1Sc1ncccc1[N+](=O)[O-] ZINC000013575689 221274616 /nfs/dbraw/zinc/27/46/16/221274616.db2.gz CSTDCDFIBOIWME-UHFFFAOYSA-N 0 0 378.369 3.803 50 30 GHEARN CC(C)c1nc(OCC(=O)Nc2ccccc2)c(C#N)c2c1COC(C)(C)C2 ZINC000013689174 221281124 /nfs/dbraw/zinc/28/11/24/221281124.db2.gz XHIYXGWYYSHEDI-UHFFFAOYSA-N 0 0 379.460 3.945 50 30 GHEARN N#Cc1c(NCCNC(=O)c2ccco2)nc(-c2ccccc2)c2c1CCCC2 ZINC000013756563 221286847 /nfs/dbraw/zinc/28/68/47/221286847.db2.gz NCLUQBULVKXQMM-UHFFFAOYSA-N 0 0 386.455 3.934 50 30 GHEARN COc1cc2c(cc1/C=C1/S/C(=N\c3ccc(C)cc3C)NC1=O)OCO2 ZINC000013881344 221292882 /nfs/dbraw/zinc/29/28/82/221292882.db2.gz ZNWBZWQEHUQJDU-QGMBQPNBSA-N 0 0 382.441 3.932 50 30 GHEARN CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1 ZINC000014693149 221314384 /nfs/dbraw/zinc/31/43/84/221314384.db2.gz DOUKEKLEUAGITQ-UPWXJBBJSA-N 0 0 389.879 3.873 50 30 biogenic,in-vitro GHEARN COc1cc(/C=N/O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000016195571 221358864 /nfs/dbraw/zinc/35/88/64/221358864.db2.gz YKHOIIFXCIILGF-CAOOACKPSA-N 0 0 381.182 3.753 50 30 GHEARN CC1(C)CC(=O)C2C(=Nc3ncnn3[C@@H]2c2ccc(Br)s2)C1 ZINC000018196012 221389647 /nfs/dbraw/zinc/38/96/47/221389647.db2.gz ZPZOLSHXMYILAC-CYBMUJFWSA-N 0 0 379.283 3.760 50 30 GHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1 ZINC000064473571 136156822 /nfs/dbraw/zinc/15/68/22/136156822.db2.gz DXTPAOHIQMFKSN-UHFFFAOYSA-N 0 0 386.455 3.970 50 30 GHEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCCCCC4)CC3)c2c1 ZINC000065034322 136159007 /nfs/dbraw/zinc/15/90/07/136159007.db2.gz AZEADNHYMSOGQI-UHFFFAOYSA-N 0 0 392.503 3.734 50 30 GHEARN CCOC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1ccc(C#N)cc1 ZINC000008429696 136195550 /nfs/dbraw/zinc/19/55/50/136195550.db2.gz USWJSZAESBWGMF-IBGZPJMESA-N 0 0 377.469 3.831 50 30 GHEARN COc1ccc(Br)c(C(=O)OCCOc2ccc(C#N)cc2)c1 ZINC000022155794 221554337 /nfs/dbraw/zinc/55/43/37/221554337.db2.gz VBIODSWRNPWFQN-UHFFFAOYSA-N 0 0 376.206 3.565 50 30 GHEARN N#Cc1cccnc1N1CCCN(C(=O)c2cc3c(s2)CCCCC3)CC1 ZINC000055740342 222024099 /nfs/dbraw/zinc/02/40/99/222024099.db2.gz WITDJFPYXWXODV-UHFFFAOYSA-N 0 0 380.517 3.636 50 30 GHEARN CCc1cc(=O)n(CC(=O)Nc2cccc(C#N)c2)c(-c2cccc(Cl)c2)n1 ZINC000057527782 222034624 /nfs/dbraw/zinc/03/46/24/222034624.db2.gz FZMQXGNMWQAHJT-UHFFFAOYSA-N 0 0 392.846 3.636 50 30 GHEARN Cc1c(NCc2cn3cc(Br)ccc3n2)cc(C#N)cc1[N+](=O)[O-] ZINC000054841396 222014019 /nfs/dbraw/zinc/01/40/19/222014019.db2.gz UTMRMIYPPFYPMU-UHFFFAOYSA-N 0 0 386.209 3.797 50 30 GHEARN CC(C)C(=O)N[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2C#N)C1 ZINC000058227758 222047992 /nfs/dbraw/zinc/04/79/92/222047992.db2.gz FRFMXIJAZYJCEM-SFHVURJKSA-N 0 0 375.472 3.602 50 30 GHEARN CN(C(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)c1cccc(C#N)c1 ZINC000065500203 222131797 /nfs/dbraw/zinc/13/17/97/222131797.db2.gz IOOHPJSQHCPFLI-UHFFFAOYSA-N 0 0 378.382 3.787 50 30 GHEARN C#CCN(C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)C1CCCCC1 ZINC000058434797 518253018 /nfs/dbraw/zinc/25/30/18/518253018.db2.gz VOYDAWLQRJYUKB-UHFFFAOYSA-N 0 0 385.485 3.662 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2ccc(OC(C)C)c(Br)c2)C1=O ZINC000033286645 518265258 /nfs/dbraw/zinc/26/52/58/518265258.db2.gz NSNFTQDCDVEBCP-ZROIWOOFSA-N 0 0 380.263 3.906 50 30 GHEARN C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1csc(-c2cccnc2)n1 ZINC000058224038 518782458 /nfs/dbraw/zinc/78/24/58/518782458.db2.gz JZTWXBXNHFOHOZ-UHFFFAOYSA-N 0 0 379.485 3.971 50 30 GHEARN C=CCNC(=O)NC(=O)CNc1cc(C(F)(F)F)ccc1NC1CCCCC1 ZINC000009218562 518907874 /nfs/dbraw/zinc/90/78/74/518907874.db2.gz XTWHCFZAINZZGT-UHFFFAOYSA-N 0 0 398.429 3.874 50 30 GHEARN C=CCNc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1[N+](=O)[O-] ZINC000020897797 518960820 /nfs/dbraw/zinc/96/08/20/518960820.db2.gz HFNJCXFFEYITIT-UHFFFAOYSA-N 0 0 382.376 3.927 50 30 GHEARN C=CCOc1c(Br)cc(C=C2NC(=S)N(C)C2=O)cc1OCC ZINC000033749602 519001694 /nfs/dbraw/zinc/00/16/94/519001694.db2.gz CGEAVNONBVPCBX-XYOKQWHBSA-N 0 0 397.294 3.511 50 30 GHEARN C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccccc1OC ZINC000005131375 519201121 /nfs/dbraw/zinc/20/11/21/519201121.db2.gz YCFKYZHKGJDJFK-HNNXBMFYSA-N 0 0 386.521 3.633 50 30 GHEARN CC(C)Cc1ccc(CN2CCC[C@@H](NC(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1 ZINC000011754021 519436010 /nfs/dbraw/zinc/43/60/10/519436010.db2.gz LMZZMFSUYSJSCU-HXUWFJFHSA-N 0 0 398.547 3.618 50 30 GHEARN CC(=O)O[C@@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000254129578 519756980 /nfs/dbraw/zinc/75/69/80/519756980.db2.gz UCLVTARKINLGLA-MWLNGYCZSA-N 0 0 388.504 3.992 50 30 GHEARN CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(C)ccc3OC)c2C)C1=O ZINC000004679363 520479343 /nfs/dbraw/zinc/47/93/43/520479343.db2.gz MRKAISXYINGDGG-LDADJPATSA-N 0 0 394.471 3.761 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 ZINC000100506308 520496333 /nfs/dbraw/zinc/49/63/33/520496333.db2.gz PHPVVCJGVMNYFO-FQEVSTJZSA-N 0 0 399.487 3.958 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 ZINC000019797567 520496798 /nfs/dbraw/zinc/49/67/98/520496798.db2.gz ULMIRWFZWKURNL-KRWDZBQOSA-N 0 0 390.277 3.980 50 30 GHEARN CCOC(=O)C1=C(CC)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 ZINC000017861173 520506387 /nfs/dbraw/zinc/50/63/87/520506387.db2.gz SLWCQZCVYSATKX-LJQANCHMSA-N 0 0 397.471 3.973 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 ZINC000020028888 520792854 /nfs/dbraw/zinc/79/28/54/520792854.db2.gz MNGJLQLONYJMGD-QFIPXVFZSA-N 0 0 393.531 3.733 50 30 GHEARN CCOC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1 ZINC000096766683 520922241 /nfs/dbraw/zinc/92/22/41/520922241.db2.gz AJWCEKZNIADKOZ-XHQRYOPUSA-N 0 0 397.434 3.938 50 30 GHEARN CCN(CCCn1c(SCC#N)nc2ccccc2c1=O)c1ccccc1 ZINC000002971392 521042652 /nfs/dbraw/zinc/04/26/52/521042652.db2.gz FSCBVUHJGJZAGV-UHFFFAOYSA-N 0 0 378.501 3.929 50 30 GHEARN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1 ZINC000004626434 521167481 /nfs/dbraw/zinc/16/74/81/521167481.db2.gz VSSAUAPBRXWTHR-LIRRHRJNSA-N 0 0 375.465 3.902 50 30 GHEARN CCCCc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000032577593 521285584 /nfs/dbraw/zinc/28/55/84/521285584.db2.gz KHDMNRNWOVKWTB-UNOMPAQXSA-N 0 0 395.868 3.903 50 30 GHEARN COC(=O)c1c(C)[nH]c(C2=NN(C)/C(=N\Cc3ccccc3)S[C@@H]2C)c1C ZINC000016976852 521751723 /nfs/dbraw/zinc/75/17/23/521751723.db2.gz SZLUURUWWPCEIM-YYZBOFOMSA-N 0 0 384.505 3.746 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc2c1OCCO2 ZINC000032831748 521938371 /nfs/dbraw/zinc/93/83/71/521938371.db2.gz CRLKPNHTAZLWHP-RUDMXATFSA-N 0 0 396.443 3.892 50 30 GHEARN COC(=O)C(CC(=O)c1ccc(Br)cc1)=Nc1ccc(OC)cc1 ZINC000100274405 522739898 /nfs/dbraw/zinc/73/98/98/522739898.db2.gz RAQMXOQWRYJWEH-LFIBNONCSA-N 0 0 390.233 3.809 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000008378367 523277289 /nfs/dbraw/zinc/27/72/89/523277289.db2.gz VBBWUPZYJNTTKO-CDDKBXLESA-N 0 0 395.430 3.840 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1 ZINC000102526497 523378267 /nfs/dbraw/zinc/37/82/67/523378267.db2.gz PCYSCKPTNDPVOY-YDJIHCHBSA-N 0 0 389.407 3.910 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000013551976 523442329 /nfs/dbraw/zinc/44/23/29/523442329.db2.gz CCSHTNKUOINPQD-LZKUZYFISA-N 0 0 383.473 3.871 50 30 GHEARN CN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1nc2ccccc2s1 ZINC000100628235 523724584 /nfs/dbraw/zinc/72/45/84/523724584.db2.gz FWAIGDRVXXGELV-GYKMOOBXSA-N 0 0 396.497 3.886 50 30 GHEARN Cc1cccc(C(=O)O/N=C/c2c3ccccc3n(C)c2N2CCOCC2)c1 ZINC000001389823 524224216 /nfs/dbraw/zinc/22/42/16/524224216.db2.gz UPKNMIKLTDWZAX-HZHRSRAPSA-N 0 0 377.444 3.514 50 30 GHEARN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NC(=O)C2CC2)n1 ZINC000018063659 524574258 /nfs/dbraw/zinc/57/42/58/524574258.db2.gz QUEOXTGADAMNDY-UHFFFAOYSA-N 0 0 394.454 3.900 50 30 GHEARN COc1nc(N=NCc2ccc(Cl)cc2Cl)nc(N2CCCCC2)n1 ZINC000005051373 524979205 /nfs/dbraw/zinc/97/92/05/524979205.db2.gz CWKYFXULVBXTQU-VXLYETTFSA-N 0 0 381.267 3.623 50 30 GHEARN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)no1 ZINC000102721794 525047920 /nfs/dbraw/zinc/04/79/20/525047920.db2.gz BHFWAWWRABXHRV-GROYHEBESA-N 0 0 380.425 3.979 50 30 GHEARN Cc1c(/N=C/c2cc(Br)ccc2O)c(=O)n(-c2ccccc2)n1C ZINC000017819457 525521174 /nfs/dbraw/zinc/52/11/74/525521174.db2.gz JEFLLTPGLKKXAE-RGVLZGJSSA-N 0 0 386.249 3.703 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000883217 525789824 /nfs/dbraw/zinc/78/98/24/525789824.db2.gz CXJRVAFVHSKABE-QVKFZJNVSA-N 0 0 399.487 3.914 50 30 GHEARN COc1cccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1 ZINC000006624376 525847818 /nfs/dbraw/zinc/84/78/18/525847818.db2.gz HVRIXSUEIHGMDA-UHFFFAOYSA-N 0 0 385.416 3.680 50 30 biogenic GHEARN Cc1ccc2nc3c(c(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c2c1)CCCC3 ZINC000003535524 526255732 /nfs/dbraw/zinc/25/57/32/526255732.db2.gz JKGSASLZORDQID-QHCPKHFHSA-N 0 0 393.487 3.633 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000018101314 526271579 /nfs/dbraw/zinc/27/15/79/526271579.db2.gz OUHJTUCTHFZAKE-CQSZACIVSA-N 0 0 392.636 3.968 50 30 GHEARN Cc1nnc(NC(=O)[C@@H](C)N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 ZINC000020706925 526322824 /nfs/dbraw/zinc/32/28/24/526322824.db2.gz KZYXGQIOFWGDJT-LLVKDONJSA-N 0 0 399.442 3.664 50 30 GHEARN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 ZINC000004119066 526339470 /nfs/dbraw/zinc/33/94/70/526339470.db2.gz DXFFYXDFADIJNW-PXLXIMEGSA-N 0 0 389.463 3.757 50 30 GHEARN O=C(OCC#Cc1ccccc1)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O ZINC000095373431 526415373 /nfs/dbraw/zinc/41/53/73/526415373.db2.gz MMKCDIGKDNYFIX-MRXNPFEDSA-N 0 0 388.250 3.941 50 30 GHEARN N#CCCN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000004307740 526456456 /nfs/dbraw/zinc/45/64/56/526456456.db2.gz YKFXNNKADLDFGT-UHFFFAOYSA-N 0 0 383.498 3.915 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000102878896 526953741 /nfs/dbraw/zinc/95/37/41/526953741.db2.gz YUIHLWNLWYYZRY-VCJOYTQFSA-N 0 0 397.858 3.941 50 30 GHEARN NC1=C(c2nc(-c3ccc(F)c(F)c3)cs2)C(=O)CN1c1ccc(F)cc1 ZINC000034769784 527136701 /nfs/dbraw/zinc/13/67/01/527136701.db2.gz BWGFBHYKFJWYEH-UHFFFAOYSA-N 0 0 387.386 3.944 50 30 GHEARN FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC[C@H]1CO1 ZINC000095681809 527691730 /nfs/dbraw/zinc/69/17/30/527691730.db2.gz BUSYHRRDAMGPJN-BYPYZUCNSA-N 0 0 388.148 3.843 50 30 GHEARN Cc1ccc(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000048249706 570221025 /nfs/dbraw/zinc/22/10/25/570221025.db2.gz KROOCHHQSSZVTN-NNWRFLSQSA-N 0 0 376.456 3.685 50 30 GHEARN N#C[C@@H](C(=O)C1CCN(CC(F)(F)F)CC1)c1ccc(C(F)(F)F)cn1 ZINC000048848434 570254640 /nfs/dbraw/zinc/25/46/40/570254640.db2.gz IUWHIZYKWONGNT-GFCCVEGCSA-N 0 0 379.304 3.551 50 30 GHEARN COc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c(OC)c1OC ZINC000023080974 570297609 /nfs/dbraw/zinc/29/76/09/570297609.db2.gz RHLQXULWNMRTME-UHFFFAOYSA-N 0 0 393.361 3.513 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1cncc(Br)c1 ZINC000024506723 570302537 /nfs/dbraw/zinc/30/25/37/570302537.db2.gz AONHUNGWRWYELV-UHFFFAOYSA-N 0 0 383.167 3.644 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 ZINC000002896523 570317337 /nfs/dbraw/zinc/31/73/37/570317337.db2.gz UOJPPSKUWZXYET-IBGZPJMESA-N 0 0 387.451 3.619 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C ZINC000002896825 570317420 /nfs/dbraw/zinc/31/74/20/570317420.db2.gz YJBCHNBXPQLBNN-NRFANRHFSA-N 0 0 399.487 3.631 50 30 GHEARN COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccccc2C#N)cc1 ZINC000024865956 570318767 /nfs/dbraw/zinc/31/87/67/570318767.db2.gz SEBONRMHEFEYQM-UHFFFAOYSA-N 0 0 378.453 3.962 50 30 GHEARN COc1ccccc1-c1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)o1 ZINC000007784314 570342740 /nfs/dbraw/zinc/34/27/40/570342740.db2.gz NDQHECTYVZQVAR-ZDUSSCGKSA-N 0 0 386.477 3.568 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccnc1 ZINC000006240840 570347974 /nfs/dbraw/zinc/34/79/74/570347974.db2.gz KKUJOGAINKYCFV-GOSISDBHSA-N 0 0 386.455 3.761 50 30 GHEARN CCOc1ccc(C=NN=c2cc(C)[nH]c(NCc3ccccc3)n2)c(O)c1 ZINC000004855474 570349438 /nfs/dbraw/zinc/34/94/38/570349438.db2.gz GJPLIBKKCZMXDX-OEAKJJBVSA-N 0 0 377.448 3.947 50 30 GHEARN Cc1ccc(-n2cc(C3=CCN(CC(=O)Nc4ccccc4C#N)CC3)cn2)cc1 ZINC000035403881 570351467 /nfs/dbraw/zinc/35/14/67/570351467.db2.gz IWECUVUEQRAMFG-UHFFFAOYSA-N 0 0 397.482 3.780 50 30 GHEARN O=S(=O)(N=C(Nc1ccncc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000006244613 570377571 /nfs/dbraw/zinc/37/75/71/570377571.db2.gz OFFVJKIMRHTROA-UHFFFAOYSA-N 0 0 378.668 3.651 50 30 GHEARN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccccn1 ZINC000004632426 570389056 /nfs/dbraw/zinc/38/90/56/570389056.db2.gz BPGKDICNLMPGEH-KRWDZBQOSA-N 0 0 386.473 3.537 50 30 GHEARN Cc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4)CC3)c2c1 ZINC000035538753 570391161 /nfs/dbraw/zinc/39/11/61/570391161.db2.gz ICZMBNCKEPSPCD-UHFFFAOYSA-N 0 0 384.483 3.948 50 30 GHEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000005009265 570395095 /nfs/dbraw/zinc/39/50/95/570395095.db2.gz JCZVMRMRHFACRT-UHFFFAOYSA-N 0 0 392.768 3.952 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccccc1O ZINC000002853145 570398840 /nfs/dbraw/zinc/39/88/40/570398840.db2.gz OKYKVMCYUUFCFD-UHFFFAOYSA-N 0 0 380.473 3.876 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)CCCC1=N2 ZINC000004736973 570400034 /nfs/dbraw/zinc/40/00/34/570400034.db2.gz NCFXTEDIBFWLLS-AWEZNQCLSA-N 0 0 391.840 3.584 50 30 GHEARN Cc1cc(Br)ccc1OCC(=O)ONC(=N)c1ccccc1Cl ZINC000004845218 570411590 /nfs/dbraw/zinc/41/15/90/570411590.db2.gz XSGJRMKXLXENLH-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)cc1OC ZINC000004914320 570417819 /nfs/dbraw/zinc/41/78/19/570417819.db2.gz OTXJSSIFTANOPH-NVXWUHKLSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)c1 ZINC000004915535 570418057 /nfs/dbraw/zinc/41/80/57/570418057.db2.gz AMZGYIQPXZLPMT-RDTXWAMCSA-N 0 0 395.430 3.847 50 30 GHEARN COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)ccc1O ZINC000004915644 570418073 /nfs/dbraw/zinc/41/80/73/570418073.db2.gz RFKXHGQELLYRRT-ZBFHGGJFSA-N 0 0 381.403 3.544 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC ZINC000004987308 570421895 /nfs/dbraw/zinc/42/18/95/570421895.db2.gz KEHSQXPVQWPXFL-SJORKVTESA-N 0 0 377.440 3.708 50 30 GHEARN C=CCN1C(=S)N=NC1c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1 ZINC000003052098 570422499 /nfs/dbraw/zinc/42/24/99/570422499.db2.gz ORIKPELRSOEKPM-UHFFFAOYSA-N 0 0 393.299 3.937 50 30 GHEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000005034530 570425201 /nfs/dbraw/zinc/42/52/01/570425201.db2.gz PXGSJUCITVHURS-OAQYLSRUSA-N 0 0 399.450 3.931 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(-c4cccs4)nn3cnc1O2 ZINC000005351918 570434985 /nfs/dbraw/zinc/43/49/85/570434985.db2.gz ROVRCYXODRQBKY-MRXNPFEDSA-N 0 0 390.424 3.977 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1 ZINC000005483262 570441690 /nfs/dbraw/zinc/44/16/90/570441690.db2.gz UVBUXCMJCHFVSZ-CQSZACIVSA-N 0 0 392.636 3.968 50 30 GHEARN COc1cccc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000005864463 570459567 /nfs/dbraw/zinc/45/95/67/570459567.db2.gz FBDZXOVOGZIYHZ-OAHLLOKOSA-N 0 0 397.500 3.701 50 30 GHEARN NC(=NOCc1nnc(-c2ccc(Br)o2)o1)c1ccc(Cl)cc1 ZINC000029465325 570474242 /nfs/dbraw/zinc/47/42/42/570474242.db2.gz XEXNXDAGWIDOKQ-UHFFFAOYSA-N 0 0 397.616 3.583 50 30 GHEARN CCCCCCCNC(=O)[C@@H]1CC(=O)N(C)C(=Nc2ccc(OC)cc2)S1 ZINC000252626170 570478985 /nfs/dbraw/zinc/47/89/85/570478985.db2.gz QXVNYGOVPQWLGF-KRWDZBQOSA-N 0 0 391.537 3.733 50 30 GHEARN CCSCc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)cc1 ZINC000079019124 570510510 /nfs/dbraw/zinc/51/05/10/570510510.db2.gz YAKANWVKTIJIJO-KRWDZBQOSA-N 0 0 389.521 3.525 50 30 GHEARN Cc1cc(Br)ncc1NC(=O)CSCc1ccc(C#N)cc1 ZINC000072306569 570522135 /nfs/dbraw/zinc/52/21/35/570522135.db2.gz MYOCIVQCKXTXAP-UHFFFAOYSA-N 0 0 376.279 3.896 50 30 GHEARN N#Cc1c(NC(=O)CCn2c(=O)sc3ccccc32)sc2c1CCCC2 ZINC000006662533 570523959 /nfs/dbraw/zinc/52/39/59/570523959.db2.gz LPECGNFWBWWSCN-UHFFFAOYSA-N 0 0 383.498 3.904 50 30 GHEARN Cc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000006661952 570525571 /nfs/dbraw/zinc/52/55/71/570525571.db2.gz ZTQFEBUPISPDCZ-ORAYPTAESA-N 0 0 391.387 3.503 50 30 GHEARN Cc1sc2[nH]c([C@]3(C#N)Cc4ccccc4N4CCC[C@@H]43)nc(=O)c2c1C ZINC000005264607 570532654 /nfs/dbraw/zinc/53/26/54/570532654.db2.gz HJMLXKFSFDRMEZ-IERDGZPVSA-N 0 0 376.485 3.588 50 30 GHEARN N#CCCn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1 ZINC000003188420 570596184 /nfs/dbraw/zinc/59/61/84/570596184.db2.gz HQILKFVMRWJWFC-RGEXLXHISA-N 0 0 399.479 3.726 50 30 GHEARN N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000006800779 570603192 /nfs/dbraw/zinc/60/31/92/570603192.db2.gz WWGJEUFLUKEFBL-UHFFFAOYSA-N 0 0 395.415 3.750 50 30 GHEARN Cc1c(C(=O)Nc2cccc(C#N)c2)sc2nc3n(c(=O)c12)CCCCC3 ZINC000006840628 570641295 /nfs/dbraw/zinc/64/12/95/570641295.db2.gz UAICWKRSHYMZFV-UHFFFAOYSA-N 0 0 378.457 3.617 50 30 GHEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1ccc(Cl)c(Cl)c1 ZINC000005626208 570674380 /nfs/dbraw/zinc/67/43/80/570674380.db2.gz BBTNNFAPJAICJI-CNHKJKLMSA-N 0 0 379.276 3.635 50 30 GHEARN COc1ccc(/C(C)=N/N=C2\NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000005638559 570678383 /nfs/dbraw/zinc/67/83/83/570678383.db2.gz KYVTYBQHGMDNIU-QQZPLFJDSA-N 0 0 387.892 3.903 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@H]1CCCc2ccccc21 ZINC000025098686 570724321 /nfs/dbraw/zinc/72/43/21/570724321.db2.gz IYUWEZKVYUUNNS-NRFANRHFSA-N 0 0 387.487 3.686 50 30 GHEARN Nc1nc(=O)c2c([nH]1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc21 ZINC000004384811 570725539 /nfs/dbraw/zinc/72/55/39/570725539.db2.gz REFRXJLVZLYWFD-KRWDZBQOSA-N 0 0 392.418 3.670 50 30 GHEARN Cc1ccc(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000001078812 570748956 /nfs/dbraw/zinc/74/89/56/570748956.db2.gz MYKGUTRRAMZEED-IBGZPJMESA-N 0 0 376.485 3.607 50 30 GHEARN Cc1nn(C)c(C)c1/C=C(/C(=O)c1ccc(Cl)cc1Cl)n1cncn1 ZINC000004460138 570785770 /nfs/dbraw/zinc/78/57/70/570785770.db2.gz UCMSTUMWKSZJNU-APSNUPSMSA-N 0 0 376.247 3.816 50 30 GHEARN Cc1ccc(NC(=O)C2=C(C)Nc3c(C#N)cnn3[C@H]2c2cccnc2)c(C)c1 ZINC000101488066 570824579 /nfs/dbraw/zinc/82/45/79/570824579.db2.gz LZJXLAZRAXRBFH-FQEVSTJZSA-N 0 0 384.443 3.694 50 30 GHEARN C[C@H](C(=O)Nc1sccc1C#N)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000239352216 570827086 /nfs/dbraw/zinc/82/70/86/570827086.db2.gz ABPCOVJZOJIIAR-CJNGLKHVSA-N 0 0 383.473 3.555 50 30 GHEARN CCOc1ccc(C2=Nc3ncnn3/C2=N/Cc2ccc(C)cc2)cc1OC ZINC000102651081 570855499 /nfs/dbraw/zinc/85/54/99/570855499.db2.gz BXYDKZSZMYJXQT-LSDHQDQOSA-N 0 0 375.432 3.575 50 30 GHEARN COC(=O)COc1cccc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1 ZINC000004723701 570862367 /nfs/dbraw/zinc/86/23/67/570862367.db2.gz OCYLPXCFIWIBSS-WQRHYEAKSA-N 0 0 396.468 3.747 50 30 GHEARN CCSC1=N[C@H](c2ccc(NC(C)=O)cc2)[C@@]2(C#N)C(=N)NC(SCC)=C12 ZINC000004727232 570878512 /nfs/dbraw/zinc/87/85/12/570878512.db2.gz XEJJXOARHAGLFI-BEFAXECRSA-N 0 0 399.545 3.697 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)C3(c4ccc(Cl)cc4)CCC3)CC2)cc1 ZINC000025637691 570882282 /nfs/dbraw/zinc/88/22/82/570882282.db2.gz BANOWTFHDIMOBX-UHFFFAOYSA-N 0 0 393.918 3.978 50 30 GHEARN CCOc1ccc2ccccc2c1C=NNc1cn[nH]c(=O)c1Br ZINC000005009467 570945483 /nfs/dbraw/zinc/94/54/83/570945483.db2.gz FMUVJHSYKYTGBV-OCKHKDLRSA-N 0 0 387.237 3.530 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccco1 ZINC000002387666 570947643 /nfs/dbraw/zinc/94/76/43/570947643.db2.gz VQFLWKUEEWABTB-UHFFFAOYSA-N 0 0 383.477 3.521 50 30 GHEARN C=CCn1nc(C)c([C@H]2CC(=O)Nc3nn(Cc4ccccc4)c(C)c32)c1C ZINC000065457750 571001160 /nfs/dbraw/zinc/00/11/60/571001160.db2.gz HWPQLDNHJIESPF-GOSISDBHSA-N 0 0 375.476 3.713 50 30 GHEARN COc1cccc(NC(=NCc2ccncc2)NC(=O)c2ccc(C)c(F)c2)c1 ZINC000045940035 571001363 /nfs/dbraw/zinc/00/13/63/571001363.db2.gz ZCIGHELNKKNADZ-UHFFFAOYSA-N 0 0 392.434 3.745 50 30 GHEARN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)SC1=Nc1nccs1 ZINC000252603409 571006089 /nfs/dbraw/zinc/00/60/89/571006089.db2.gz FQOCROWPZDEFGR-CQSZACIVSA-N 0 0 386.502 3.598 50 30 GHEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000252605675 571007098 /nfs/dbraw/zinc/00/70/98/571007098.db2.gz GLSBXRNICAUPGK-OCPCSJKESA-N 0 0 393.443 3.604 50 30 GHEARN Clc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 ZINC000252615851 571018321 /nfs/dbraw/zinc/01/83/21/571018321.db2.gz JWBNWPPVXAYVRN-UHFFFAOYSA-N 0 0 399.930 3.952 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC[C@@H]2c2nc(CCOCC3CCCC3)no2)c1 ZINC000581796700 837674678 /nfs/dbraw/zinc/67/46/78/837674678.db2.gz CQWCNZDMULSZKZ-LJQANCHMSA-N 0 0 394.475 3.668 50 30 GHEARN Cc1cc(/C=C/C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1C1CC1 ZINC000023718545 837976834 /nfs/dbraw/zinc/97/68/34/837976834.db2.gz OWCAXLYZCXCYJL-JXMROGBWSA-N 0 0 388.515 3.669 50 30 GHEARN COC(=O)c1ccc(C=NOCC(=O)N[C@@H](C)c2ccc3ccccc3c2)cc1 ZINC000255141901 838468689 /nfs/dbraw/zinc/46/86/89/838468689.db2.gz PVSAKGCMWJVPDY-INIZCTEOSA-N 0 0 390.439 3.854 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccsc1)c1ccco1 ZINC000675007747 840836160 /nfs/dbraw/zinc/83/61/60/840836160.db2.gz MWVLXOGNPAVMQQ-HNNXBMFYSA-N 0 0 399.859 3.753 50 30 GHEARN C[C@@]1(c2ccccc2)CCCN(C(=O)NC2CCN(c3cccnn3)CC2)CC1 ZINC000329536026 841338239 /nfs/dbraw/zinc/33/82/39/841338239.db2.gz LSAYBVQLCJQMSQ-HSZRJFAPSA-N 0 0 393.535 3.803 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000002657308 861473608 /nfs/dbraw/zinc/47/36/08/861473608.db2.gz CNAOPMYEZYRYIZ-UHFFFAOYSA-N 0 0 397.481 3.697 50 30 GHEARN C=CCOc1ccc(CN2CCNC(=O)[C@H]2c2cccc(F)c2)cc1CC=C ZINC000820505687 862027494 /nfs/dbraw/zinc/02/74/94/862027494.db2.gz UVAOOCCQHZQKGD-JOCHJYFZSA-N 0 0 380.463 3.792 50 30 GHEARN CCN(CC)C(=O)c1sc(NC(=O)[C@]2(C)CC2(Cl)Cl)c(C#N)c1C ZINC000003613232 862519302 /nfs/dbraw/zinc/51/93/02/862519302.db2.gz BPZMQUMZBQUUDC-HNNXBMFYSA-N 0 0 388.320 3.933 50 30 GHEARN Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=NN1C(=O)CSC1=S ZINC000254902689 853999433 /nfs/dbraw/zinc/99/94/33/853999433.db2.gz CMCIDCJYTPAABR-UHFFFAOYSA-N 0 0 385.301 3.682 50 30 GHEARN O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(F)cc1 ZINC000002285251 854889336 /nfs/dbraw/zinc/88/93/36/854889336.db2.gz PNHUATKSTREKDG-ODCIPOBUSA-N 0 0 385.196 3.662 50 30 GHEARN COc1ccc(-c2c(C#N)c(N)nc3c(/N=N/c4ccccc4)c(N)nn32)cc1 ZINC000027572687 855205838 /nfs/dbraw/zinc/20/58/38/855205838.db2.gz AWIOIHSFMQCMHH-OCEACIFDSA-N 0 0 384.403 3.856 50 30 GHEARN COc1cccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1 ZINC000253471204 855360464 /nfs/dbraw/zinc/36/04/64/855360464.db2.gz NRUMQCOWAWWCCF-ROUUACIJSA-N 0 0 393.233 3.798 50 30 GHEARN CCOC(=O)[C@@H]1CCCN(c2nc(SC)nc(-c3ccccc3)c2C#N)C1 ZINC000031773893 862683926 /nfs/dbraw/zinc/68/39/26/862683926.db2.gz LAGHZPMUAVFMSU-OAHLLOKOSA-N 0 0 382.489 3.517 50 30 GHEARN CC(C)(C)C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccccc1 ZINC000040134269 856676111 /nfs/dbraw/zinc/67/61/11/856676111.db2.gz JVHWVKKZAWRPGA-FQEVSTJZSA-N 0 0 398.528 3.767 50 30 GHEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2cccs2)C(C)(C)C)c1 ZINC000040155372 856685921 /nfs/dbraw/zinc/68/59/21/856685921.db2.gz DWYAUIRXNPMMOS-KRWDZBQOSA-N 0 0 392.546 3.730 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccco1 ZINC000009390066 857174771 /nfs/dbraw/zinc/17/47/71/857174771.db2.gz OSHVYQBFJHZOSY-UHFFFAOYSA-N 0 0 388.880 3.786 50 30 GHEARN N#Cc1ccc(COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000004245778 862899704 /nfs/dbraw/zinc/89/97/04/862899704.db2.gz NALMVSRSMLSDBO-UHFFFAOYSA-N 0 0 379.294 3.641 50 30 GHEARN Cc1cc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2c3ccccc3nc2c1C#N ZINC000004269519 862916437 /nfs/dbraw/zinc/91/64/37/862916437.db2.gz CFBVMJRQKQXTHQ-NRFANRHFSA-N 0 0 391.500 3.814 50 30 GHEARN CCOc1ccc(N(CC)C(=O)Nc2ccccc2N(C)S(C)(=O)=O)cc1 ZINC000328596744 860185598 /nfs/dbraw/zinc/18/55/98/860185598.db2.gz XWGYJUDWIJTEOK-UHFFFAOYSA-N 0 0 391.493 3.553 50 30 GHEARN Cc1cc(C)n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(=O)c1C#N ZINC000021042609 860702295 /nfs/dbraw/zinc/70/22/95/860702295.db2.gz AHPZIUDVMDQZPA-UHFFFAOYSA-N 0 0 383.757 3.648 50 30 GHEARN C[C@@H](CC(=O)OCC#Cc1ccc(Cl)cc1Cl)NC(=O)C1CCCC1 ZINC000096013340 860749263 /nfs/dbraw/zinc/74/92/63/860749263.db2.gz LAWRCQFEDFUQST-ZDUSSCGKSA-N 0 0 382.287 3.973 50 30 GHEARN C=CCNC(=O)c1ccc(Cn2nc(-n3cccc3)c3c2nc(C)cc3C)cc1 ZINC000021540067 860827805 /nfs/dbraw/zinc/82/78/05/860827805.db2.gz XLNVEOUDDMSCSW-UHFFFAOYSA-N 0 0 385.471 3.803 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3ccccc3N12 ZINC000230188403 863226802 /nfs/dbraw/zinc/22/68/02/863226802.db2.gz RGXNFWVSZRVNRW-AIFLQVKLSA-N 0 0 399.494 3.665 50 30 GHEARN CNc1snc(C)c1C(=O)OCC(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000021669932 868530108 /nfs/dbraw/zinc/53/01/08/868530108.db2.gz ZVKLCPXPLDHKED-MHWRWJLKSA-N 0 0 385.489 3.531 50 30 GHEARN COc1cc(/C=C2/NC(=S)N(c3ccccc3Cl)C2=O)ccc1OCC#N ZINC000105682949 890527487 /nfs/dbraw/zinc/52/74/87/890527487.db2.gz HPYHFDHRERAEAK-GXDHUFHOSA-N 0 0 399.859 3.513 50 30 GHEARN N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1 ZINC000020841526 900178081 /nfs/dbraw/zinc/17/80/81/900178081.db2.gz WSBQCJPRFHXMGA-UHFFFAOYSA-N 0 0 390.424 3.503 50 30 GHEARN CC(C)(C)OC(=O)[C@@H]1[C@H](c2cccnc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N21 ZINC000096592268 914811839 /nfs/dbraw/zinc/81/18/39/914811839.db2.gz CAOIZBKAXGNOGO-HKBOAZHASA-N 0 0 398.466 3.825 50 30 GHEARN C#CCCC1(CCC(=O)N2CCO[C@@H](c3cccc(C(F)(F)F)c3)C2)N=N1 ZINC000952880834 904637308 /nfs/dbraw/zinc/63/73/08/904637308.db2.gz MBMOBXXOZQSPKA-MRXNPFEDSA-N 0 0 379.382 3.961 50 30 GHEARN C#CCCC1(CCC(=O)N[C@H]2CCN(c3ccc(C(F)(F)F)cc3)C2)N=N1 ZINC000952883050 904638761 /nfs/dbraw/zinc/63/87/61/904638761.db2.gz VYXIPDLCAPYJEA-HNNXBMFYSA-N 0 0 378.398 3.756 50 30 GHEARN CC(=O)c1ccc(N=C2SCCCN2C(=O)COc2ccccc2C#N)cc1 ZINC000254392063 916628488 /nfs/dbraw/zinc/62/84/88/916628488.db2.gz NIECKOCPTJQFBK-UHFFFAOYSA-N 0 0 393.468 3.793 50 30 GHEARN FC(F)Oc1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000254395232 916637320 /nfs/dbraw/zinc/63/73/20/916637320.db2.gz GHNGQPJJHKLFLN-UHFFFAOYSA-N 0 0 380.358 3.863 50 30 GHEARN Cc1nn(Cc2ccccc2)c(Cl)c1C=Nn1c(C)nc2ccccc2c1=O ZINC000254702332 916892131 /nfs/dbraw/zinc/89/21/31/916892131.db2.gz JDYFYCLARUNNIP-UHFFFAOYSA-N 0 0 391.862 3.794 50 30 GHEARN CCN=c1scc(-c2ccc(F)cc2)n1N=Cc1ccc2c(c1)OCCO2 ZINC000254836866 917089132 /nfs/dbraw/zinc/08/91/32/917089132.db2.gz LJSSVYYISROYIZ-UHFFFAOYSA-N 0 0 383.448 3.930 50 30 GHEARN CCOC(=O)c1ccc(-c2ccc(C=NNC(=S)NCc3ccco3)o2)cc1 ZINC000254870820 917143293 /nfs/dbraw/zinc/14/32/93/917143293.db2.gz GKELUCARRHUEMC-UHFFFAOYSA-N 0 0 397.456 3.715 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc(Cl)c1O ZINC000007586484 919476883 /nfs/dbraw/zinc/47/68/83/919476883.db2.gz QELCEOOWVSGQNX-GORDUTHDSA-N 0 0 391.826 3.926 50 30 GHEARN N#Cc1ncn(-c2ccccc2NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)n1 ZINC000328594112 231045675 /nfs/dbraw/zinc/04/56/75/231045675.db2.gz QSIPZQCJZGKQRU-UHFFFAOYSA-N 0 0 391.390 3.987 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(N(C)C)cc2)C1=O ZINC000001165794 212225344 /nfs/dbraw/zinc/22/53/44/212225344.db2.gz UTKGPDBGJIOKOB-LGMDPLHJSA-N 0 0 380.469 3.906 50 30 GHEARN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@H]1c1ccc(OC)cc1 ZINC000001079995 212215367 /nfs/dbraw/zinc/21/53/67/212215367.db2.gz RAJVALZDSQTAET-OXJNMPFZSA-N 0 0 387.382 3.815 50 30 GHEARN COC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@@H]1c1ccc(OC)cc1 ZINC000001079994 212215597 /nfs/dbraw/zinc/21/55/97/212215597.db2.gz RAJVALZDSQTAET-OXQOHEQNSA-N 0 0 387.382 3.815 50 30 GHEARN C[C@@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@@H](C)O1 ZINC000000934583 212197152 /nfs/dbraw/zinc/19/71/52/212197152.db2.gz YHRSDVQAPUNFPY-VXGBXAGGSA-N 0 0 392.253 3.501 50 30 GHEARN C[C@H]1CN(c2oc(COc3ccc(Br)cc3)nc2C#N)C[C@H](C)O1 ZINC000000934584 212196708 /nfs/dbraw/zinc/19/67/08/212196708.db2.gz YHRSDVQAPUNFPY-RYUDHWBXSA-N 0 0 392.253 3.501 50 30 GHEARN COc1ccc(/C=N/n2c(=O)c3ccccc3nc2-c2ccc(OC)cc2)cc1 ZINC000000726807 212177566 /nfs/dbraw/zinc/17/75/66/212177566.db2.gz DOKDQTPKBJWTSC-BUVRLJJBSA-N 0 0 385.423 3.963 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)cc1 ZINC000000676063 212172323 /nfs/dbraw/zinc/17/23/23/212172323.db2.gz FUGYZJBNZYLCKD-MRXNPFEDSA-N 0 0 376.250 3.590 50 30 GHEARN C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O ZINC000001144527 212102010 /nfs/dbraw/zinc/10/20/10/212102010.db2.gz IMOZQZSFKGIXMI-LDADJPATSA-N 0 0 394.452 3.550 50 30 GHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2-c2cccc(OC)c2)c1=O ZINC000002240725 212101561 /nfs/dbraw/zinc/10/15/61/212101561.db2.gz CNXKZTKUQJURNI-UHFFFAOYSA-N 0 0 397.438 3.787 50 30 GHEARN C=CCSc1nn(C)c2nc3c(c(=O)n12)C(CC)(CC)Cc1ccccc1-3 ZINC000015839264 212099145 /nfs/dbraw/zinc/09/91/45/212099145.db2.gz UODFBQSENLEQOU-UHFFFAOYSA-N 0 0 380.517 3.987 50 30 GHEARN COc1cc(CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc(OC)c1 ZINC000012904976 212098304 /nfs/dbraw/zinc/09/83/04/212098304.db2.gz IKXVWNTVFDXATB-UHFFFAOYSA-N 0 0 391.389 3.823 50 30 GHEARN C=CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)NC1=S ZINC000001203181 212101071 /nfs/dbraw/zinc/10/10/71/212101071.db2.gz AZEKNKLBSDLZJZ-XNTDXEJSSA-N 0 0 397.412 3.816 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(OC)cc1 ZINC000001275365 212101101 /nfs/dbraw/zinc/10/11/01/212101101.db2.gz KKUJUVOEUPSRQJ-UHFFFAOYSA-N 0 0 397.456 3.526 50 30 GHEARN C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OC ZINC000008917245 212096393 /nfs/dbraw/zinc/09/63/93/212096393.db2.gz VQQSDEYFXGBWBL-FQEVSTJZSA-N 0 0 391.423 3.932 50 30 GHEARN N#Cc1ccc(OCC(=O)N(Cc2cccnc2)c2cccc(Cl)n2)cc1 ZINC000328595347 212083395 /nfs/dbraw/zinc/08/33/95/212083395.db2.gz RXGGHJJLTSBRLL-UHFFFAOYSA-N 0 0 378.819 3.614 50 30 GHEARN C=CCN1C2=C(C(=O)N(c3ccc(C)cc3)C2)[C@H](c2ccc(OC)cc2)NC1=O ZINC000004526831 212079375 /nfs/dbraw/zinc/07/93/75/212079375.db2.gz JQMVOWXBVHRZSI-NRFANRHFSA-N 0 0 389.455 3.557 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 ZINC000004755112 212079173 /nfs/dbraw/zinc/07/91/73/212079173.db2.gz WSUWCTVLKSYYFO-HNNXBMFYSA-N 0 0 383.389 3.821 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccco1 ZINC000004944048 212079051 /nfs/dbraw/zinc/07/90/51/212079051.db2.gz ZPECONIQTRWWBE-UHFFFAOYSA-N 0 0 382.445 3.658 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 ZINC000002800988 220569035 /nfs/dbraw/zinc/56/90/35/220569035.db2.gz XBBLNGSYLPHFPS-FQEVSTJZSA-N 0 0 385.460 3.712 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccccc1F ZINC000002844205 220572777 /nfs/dbraw/zinc/57/27/77/220572777.db2.gz SHPJEAWNLKKNJO-XCLFUZPHSA-N 0 0 381.403 3.953 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2OC(C)C)cc1 ZINC000003137186 220606578 /nfs/dbraw/zinc/60/65/78/220606578.db2.gz UTGYTMDHGZMWMO-SFHVURJKSA-N 0 0 381.457 3.764 50 30 GHEARN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005445528 220869977 /nfs/dbraw/zinc/86/99/77/220869977.db2.gz VWABZKYGVNYYPF-HNNXBMFYSA-N 0 0 390.208 3.796 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1 ZINC000006275812 220926292 /nfs/dbraw/zinc/92/62/92/220926292.db2.gz GIMPLZPURNPZQT-UHFFFAOYSA-N 0 0 387.333 3.996 50 30 GHEARN N#Cc1ccccc1COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 ZINC000006322921 220929559 /nfs/dbraw/zinc/92/95/59/220929559.db2.gz WFKWYVOWNQEOSU-UHFFFAOYSA-N 0 0 396.402 3.711 50 30 GHEARN C=CCN1c2ccc(NC(=O)c3ccc(OC)cc3)cc2OCC(C)(C)C1=O ZINC000008958705 221065253 /nfs/dbraw/zinc/06/52/53/221065253.db2.gz BYQQQNJOHILCDK-UHFFFAOYSA-N 0 0 380.444 3.885 50 30 GHEARN CCN1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1 ZINC000008654795 221049115 /nfs/dbraw/zinc/04/91/15/221049115.db2.gz BDKJNOPSOSKJIR-UHFFFAOYSA-N 0 0 392.459 3.836 50 30 GHEARN COc1ccccc1C(=O)Nc1cc(C#N)c2sc3ccccc3n2c1=O ZINC000009029271 221068128 /nfs/dbraw/zinc/06/81/28/221068128.db2.gz RFDKAXZDRLAWFU-UHFFFAOYSA-N 0 0 375.409 3.647 50 30 GHEARN CC(C)Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)s1 ZINC000009722837 221090380 /nfs/dbraw/zinc/09/03/80/221090380.db2.gz NUZMVNSIZQZLIY-UHFFFAOYSA-N 0 0 393.563 3.901 50 30 GHEARN C[C@H]1CN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)C[C@H](C)O1 ZINC000012418845 221191439 /nfs/dbraw/zinc/19/14/39/221191439.db2.gz XHPZTQHUJQBPQH-GJZGRUSLSA-N 0 0 379.416 3.999 50 30 GHEARN Cc1nc(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)[nH]c1Cc1ccccc1 ZINC000012372027 221186294 /nfs/dbraw/zinc/18/62/94/221186294.db2.gz SNOAOOFGQONNTA-UHFFFAOYSA-N 0 0 379.489 3.856 50 30 GHEARN Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)c1 ZINC000012418294 221190562 /nfs/dbraw/zinc/19/05/62/221190562.db2.gz ANIOZJSRAVNHMF-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN N#Cc1ccc(N2CCC(C(=O)Nc3nc4c(s3)CCCCC4)CC2)nc1 ZINC000012830085 221237389 /nfs/dbraw/zinc/23/73/89/221237389.db2.gz LQOCNCQFGGHPBS-UHFFFAOYSA-N 0 0 381.505 3.534 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000013001564 221255651 /nfs/dbraw/zinc/25/56/51/221255651.db2.gz QLPZKRPBOHXFKB-BZUAXINKSA-N 0 0 398.532 3.899 50 30 GHEARN CN(C)c1ccc(NC(=N)Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1 ZINC000013572280 221273923 /nfs/dbraw/zinc/27/39/23/221273923.db2.gz SESPBYCMOIQGIV-UHFFFAOYSA-N 0 0 392.307 3.639 50 30 GHEARN COc1cccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CCCC3)c1 ZINC000013730083 221285962 /nfs/dbraw/zinc/28/59/62/221285962.db2.gz WCQPZDVVSYLGAR-UHFFFAOYSA-N 0 0 379.460 3.982 50 30 GHEARN CN(CCCc1[nH]nc(N)c1C#N)c1ncnc2scc(-c3ccccc3)c21 ZINC000015113667 221333446 /nfs/dbraw/zinc/33/34/46/221333446.db2.gz BPOJXJWBHJPWAB-UHFFFAOYSA-N 0 0 389.488 3.604 50 30 GHEARN COc1cc2c(cc1C)/C(=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCC2 ZINC000016102357 221357526 /nfs/dbraw/zinc/35/75/26/221357526.db2.gz FZYUIFBGKDXSPH-LVZFUZTISA-N 0 0 399.359 3.717 50 30 GHEARN O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1cc(Cl)ccc1Cl ZINC000018209303 221389747 /nfs/dbraw/zinc/38/97/47/221389747.db2.gz WMBTXTNRHXFSIY-UPWAIKHBSA-N 0 0 394.283 3.863 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000018195063 221390083 /nfs/dbraw/zinc/39/00/83/221390083.db2.gz IHYVQSWPWBQSQL-OAQYLSRUSA-N 0 0 389.455 3.697 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000018199335 221390500 /nfs/dbraw/zinc/39/05/00/221390500.db2.gz WTRIMLAEMHNWLA-LBPRGKRZSA-N 0 0 378.201 3.581 50 30 GHEARN COc1ccc(C2=C(N3CCN(c4ccccn4)CC3)c3ccccc3C2=O)cc1 ZINC000020248183 221480958 /nfs/dbraw/zinc/48/09/58/221480958.db2.gz ITJOGFANNLOXOO-UHFFFAOYSA-N 0 0 397.478 3.977 50 30 GHEARN COc1ccc(Cl)cc1NC(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070929543 136165301 /nfs/dbraw/zinc/16/53/01/136165301.db2.gz KJZQLIVZZGZVNE-UHFFFAOYSA-N 0 0 399.882 3.653 50 30 GHEARN N#Cc1cccc(N2CCN(Cc3ccc(-c4ccccc4C#N)o3)CC2=O)c1 ZINC000082109251 136173698 /nfs/dbraw/zinc/17/36/98/136173698.db2.gz TWDISQIJRWBVGY-UHFFFAOYSA-N 0 0 382.423 3.539 50 30 GHEARN N#Cc1nc(-c2cccc(Cl)c2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032123943 221720541 /nfs/dbraw/zinc/72/05/41/221720541.db2.gz CUNGKBWAIPDNTC-HIFRSBDPSA-N 0 0 392.846 3.652 50 30 biogenic GHEARN N#Cc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2ccccc21 ZINC000033048875 221767064 /nfs/dbraw/zinc/76/70/64/221767064.db2.gz QDVNIECXXHCIGG-UHFFFAOYSA-N 0 0 380.407 3.574 50 30 GHEARN C[C@]1(c2ccccn2)NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000060379413 222059780 /nfs/dbraw/zinc/05/97/80/222059780.db2.gz VKGJMQCEPJXKNP-HSZRJFAPSA-N 0 0 382.423 3.587 50 30 GHEARN N#Cc1c(COC(=O)C2(c3cccc(F)c3)CCOCC2)cn2ccccc12 ZINC000064187818 222070344 /nfs/dbraw/zinc/07/03/44/222070344.db2.gz IHGUMZNCUCGQSH-UHFFFAOYSA-N 0 0 378.403 3.742 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1 ZINC000064818272 222084198 /nfs/dbraw/zinc/08/41/98/222084198.db2.gz MSHCBDUGNHASCJ-UHFFFAOYSA-N 0 0 376.391 3.767 50 30 GHEARN Cc1cc(-c2nn(C)c(Cl)c2-c2c3c(nc(N)c2C#N)[C@H]2CC[C@@H]3C2)no1 ZINC000071775593 222197135 /nfs/dbraw/zinc/19/71/35/222197135.db2.gz CBGGTANKLTUQMQ-ZJUUUORDSA-N 0 0 380.839 3.918 50 30 GHEARN N#Cc1ccc(COCC2CCN(C(=O)NCc3ccc(F)cc3)CC2)cc1 ZINC000077191712 222275312 /nfs/dbraw/zinc/27/53/12/222275312.db2.gz JOYBMZDKUMWHQX-UHFFFAOYSA-N 0 0 381.451 3.836 50 30 GHEARN COc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c(OC)c1 ZINC000009420835 534000908 /nfs/dbraw/zinc/00/09/08/534000908.db2.gz RIELKKJORKIHJQ-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C1=O ZINC000005879830 518265735 /nfs/dbraw/zinc/26/57/35/518265735.db2.gz AOBRICIOADRANH-UYRXBGFRSA-N 0 0 379.437 3.944 50 30 GHEARN C=C(C)CSc1nnc2c3c4c(sc3nc(SC)n12)CN(C)CC4 ZINC000020057413 518626784 /nfs/dbraw/zinc/62/67/84/518626784.db2.gz FNBSLPYQAOLBNV-UHFFFAOYSA-N 0 0 377.564 3.717 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccncc1 ZINC000016807848 518640000 /nfs/dbraw/zinc/64/00/00/518640000.db2.gz ZHWFAENFQGCOMI-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN C=CCN(C(=O)Cc1ccc(N2CCCC2=O)cc1)c1nc2c(s1)CCCC2 ZINC000012822541 518733897 /nfs/dbraw/zinc/73/38/97/518733897.db2.gz AOJLDIBNTDWGJO-UHFFFAOYSA-N 0 0 395.528 3.910 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CCCC2 ZINC000002984576 518931842 /nfs/dbraw/zinc/93/18/42/518931842.db2.gz KKBSLKUZYRTYDC-UHFFFAOYSA-N 0 0 388.464 3.699 50 30 GHEARN C=CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1OC ZINC000065331127 519048245 /nfs/dbraw/zinc/04/82/45/519048245.db2.gz ZKLDPHXAVWEBQW-QGZVFWFLSA-N 0 0 375.428 3.920 50 30 GHEARN C=CCOc1ccccc1CN(CC)C(=O)C[C@H]1c2ccccc2N(C)C1=O ZINC000101319291 519066824 /nfs/dbraw/zinc/06/68/24/519066824.db2.gz ZLTFGZQSKDQQCI-IBGZPJMESA-N 0 0 378.472 3.750 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nnnn2-c2cc(C)ccc2OC)c1C ZINC000003542807 519171255 /nfs/dbraw/zinc/17/12/55/519171255.db2.gz LJPMKGYVIKJJEI-UHFFFAOYSA-N 0 0 397.504 3.559 50 30 GHEARN C=CCn1c(SC(C)C)nnc1-c1nnn(Cc2ccc(Cl)cc2)c1N ZINC000019897434 519197627 /nfs/dbraw/zinc/19/76/27/519197627.db2.gz YLLMELBJKZXODZ-UHFFFAOYSA-N 0 0 389.916 3.507 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccccn1 ZINC000002522466 519215356 /nfs/dbraw/zinc/21/53/56/519215356.db2.gz CLZBKEMSWMDHAX-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)OC)nnc1-c1ccc(Br)cc1 ZINC000008191647 519252916 /nfs/dbraw/zinc/25/29/16/519252916.db2.gz GMNOKVPKRGXYSM-JTQLQIEISA-N 0 0 382.283 3.547 50 30 GHEARN CC(=O)O[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000252629266 519757025 /nfs/dbraw/zinc/75/70/25/519757025.db2.gz UCLVTARKINLGLA-DBRVNFLQSA-N 0 0 388.504 3.992 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 ZINC000006610173 519807634 /nfs/dbraw/zinc/80/76/34/519807634.db2.gz PFJSPQVFXLKDOM-JOCHJYFZSA-N 0 0 391.427 3.706 50 30 GHEARN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccccc1OC ZINC000101284495 520039888 /nfs/dbraw/zinc/03/98/88/520039888.db2.gz JAYOWSNLJAJRIP-LJQANCHMSA-N 0 0 399.495 3.874 50 30 GHEARN CC1(C)CC(NCCc2ccccc2)=CC(=O)[C@H]1C(=O)NCCc1ccccc1 ZINC000003081007 520285202 /nfs/dbraw/zinc/28/52/02/520285202.db2.gz FBETWEQAMXPHTR-QHCPKHFHSA-N 0 0 390.527 3.677 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(O)cc2)C1=O ZINC000036258360 520536569 /nfs/dbraw/zinc/53/65/69/520536569.db2.gz SJVVBIUBSIYVJM-GZTJUZNOSA-N 0 0 397.452 3.944 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000103087453 520556607 /nfs/dbraw/zinc/55/66/07/520556607.db2.gz JNWONUIOFAKALT-NHFXJNLRSA-N 0 0 395.455 3.926 50 30 GHEARN CCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1 ZINC000035392845 520598124 /nfs/dbraw/zinc/59/81/24/520598124.db2.gz OKYBKYYXQLERRF-LJQANCHMSA-N 0 0 399.516 3.680 50 30 GHEARN COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1cccc(C)c1 ZINC000004600140 522006007 /nfs/dbraw/zinc/00/60/07/522006007.db2.gz BYVIBGIDVKZRSZ-FOKLQQMPSA-N 0 0 386.839 3.589 50 30 GHEARN COc1ccc(C=Nn2c(C)n[nH]c2=S)cc1COc1ccc(F)cc1F ZINC000002791880 523456602 /nfs/dbraw/zinc/45/66/02/523456602.db2.gz HCQXMEUEZXCZIU-ZVBGSRNCSA-N 0 0 390.415 3.997 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccs2)cc1 ZINC000004312525 523562474 /nfs/dbraw/zinc/56/24/74/523562474.db2.gz XLXLAPPQIURPMD-MAUKXSAKSA-N 0 0 399.468 3.514 50 30 GHEARN CN(C)/C=C(/C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000012366829 523968444 /nfs/dbraw/zinc/96/84/44/523968444.db2.gz UMPXLTMEDZSVDN-WJDWOHSUSA-N 0 0 388.258 3.755 50 30 GHEARN COCCOc1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 ZINC000096138871 524055580 /nfs/dbraw/zinc/05/55/80/524055580.db2.gz JEQZKEGOSBZGEE-UHFFFAOYSA-N 0 0 379.460 3.801 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1 ZINC000005906484 524170956 /nfs/dbraw/zinc/17/09/56/524170956.db2.gz AUYSDMMDAHEABY-IBGZPJMESA-N 0 0 393.395 3.968 50 30 GHEARN Cc1cc(Cl)ccc1NC(=O)CCCC(=O)[C@H]1C/C(=N/O)CC/C1=N/O ZINC000102308860 524892867 /nfs/dbraw/zinc/89/28/67/524892867.db2.gz BNIJLZFNDIVPNP-DCFIOGCRSA-N 0 0 379.844 3.787 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@@H](C)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1 ZINC000013596283 525132347 /nfs/dbraw/zinc/13/23/47/525132347.db2.gz HXHABZZNRCROAT-CYWCXPBMSA-N 0 0 382.445 3.757 50 30 GHEARN COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000103750606 525609157 /nfs/dbraw/zinc/60/91/57/525609157.db2.gz XEWCYUIEMHPGPL-LVZFUZTISA-N 0 0 399.359 3.717 50 30 GHEARN COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c(C)c2c1 ZINC000004319202 525683868 /nfs/dbraw/zinc/68/38/68/525683868.db2.gz HMHMGUJDLRFZGI-UHFFFAOYSA-N 0 0 392.411 3.854 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000883231 525982901 /nfs/dbraw/zinc/98/29/01/525982901.db2.gz CXJRVAFVHSKABE-BTYIYWSLSA-N 0 0 399.487 3.914 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000100555613 525983701 /nfs/dbraw/zinc/98/37/01/525983701.db2.gz NMCYKJNQQMGXSK-UWJYYQICSA-N 0 0 381.472 3.685 50 30 GHEARN CSc1nc2n(n1)[C@H](c1ccccc1[N+](=O)[O-])C1C(=O)CC(C)(C)CC1=N2 ZINC000017028787 526217676 /nfs/dbraw/zinc/21/76/76/526217676.db2.gz VRVAPVCXDIPDCB-OAHLLOKOSA-N 0 0 385.449 3.566 50 30 GHEARN O=C(ON=C(NCc1ccccc1)c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000022590213 526412822 /nfs/dbraw/zinc/41/28/22/526412822.db2.gz WICPIVWTHTZJAT-UHFFFAOYSA-N 0 0 375.384 3.903 50 30 GHEARN N#CCSc1ccccc1NC(=O)CSc1nccc(C(F)(F)F)n1 ZINC000026479795 526479403 /nfs/dbraw/zinc/47/94/03/526479403.db2.gz RXPDZZIKNXLMSG-UHFFFAOYSA-N 0 0 384.408 3.842 50 30 GHEARN N#C[C@H](C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccn1 ZINC000032682217 526508717 /nfs/dbraw/zinc/50/87/17/526508717.db2.gz ZZQKPWHANLYCJD-SFHVURJKSA-N 0 0 395.415 3.512 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Cl)c1 ZINC000000798982 526824093 /nfs/dbraw/zinc/82/40/93/526824093.db2.gz DWJSXKMCACRZHE-RHSMWYFYSA-N 0 0 387.819 3.690 50 30 GHEARN Nc1c(-c2nc(-c3ccccc3)cs2)c(O)cn1N=Cc1ccc(O)c(O)c1 ZINC000102719631 526838496 /nfs/dbraw/zinc/83/84/96/526838496.db2.gz JRLUXEYEFADCQX-GYDKFZLSSA-N 0 0 392.440 3.817 50 30 GHEARN O=C(NC([N-]c1cccc[nH+]1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000013810327 527466120 /nfs/dbraw/zinc/46/61/20/527466120.db2.gz ICDJXYXKCYMCDE-UHFFFAOYSA-N 0 0 381.251 3.884 50 30 GHEARN O=C(CSc1nccn2nc(-c3ccc(Cl)cc3)cc12)Nc1nc[nH]n1 ZINC000049007349 527587107 /nfs/dbraw/zinc/58/71/07/527587107.db2.gz SHMALDOXXOVWQS-UHFFFAOYSA-N 0 0 385.840 3.548 50 30 GHEARN O=C(N=C(NC[C@H]1CCCO1)Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000046131999 570212096 /nfs/dbraw/zinc/21/20/96/570212096.db2.gz LBHCQOOECPMYAQ-QGZVFWFLSA-N 0 0 375.831 3.856 50 30 GHEARN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1OC ZINC000006053251 570229511 /nfs/dbraw/zinc/22/95/11/570229511.db2.gz MXHURLNZNWWOHU-SFHVURJKSA-N 0 0 386.835 3.868 50 30 GHEARN O=C(C#Cc1ccccc1)N[C@H]1CCCc2c1cnn2-c1ccc(F)cc1F ZINC000015064729 570246508 /nfs/dbraw/zinc/24/65/08/570246508.db2.gz UTDDMILKVSJZLJ-IBGZPJMESA-N 0 0 377.394 3.696 50 30 GHEARN CNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1F ZINC000001185435 570256562 /nfs/dbraw/zinc/25/65/62/570256562.db2.gz FLZZOLBYJUFNLT-AWQFTUOYSA-N 0 0 396.285 3.595 50 30 GHEARN COc1ccc(-c2csc(NC(=O)C(=NNc3ccccc3)C(C)=O)n2)cc1 ZINC000100552301 570273050 /nfs/dbraw/zinc/27/30/50/570273050.db2.gz MAHYNNGBUYTESC-HKOYGPOVSA-N 0 0 394.456 3.814 50 30 GHEARN O=S(=O)(/N=C(\c1ccccc1Cl)n1nnc2ccccc21)c1ccccc1 ZINC000002709254 570295750 /nfs/dbraw/zinc/29/57/50/570295750.db2.gz YCSNERVRPWHHTE-ZBJSNUHESA-N 0 0 396.859 3.769 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000004371661 570371893 /nfs/dbraw/zinc/37/18/93/570371893.db2.gz WRDWBLKKXORXOX-CJYAATHLSA-N 0 0 393.553 3.725 50 30 GHEARN COc1ccc([C@H]2C3C(=O)C[C@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000004435967 570374995 /nfs/dbraw/zinc/37/49/95/570374995.db2.gz ACFMAPKNFKWXQC-YJYMSZOUSA-N 0 0 378.457 3.764 50 30 GHEARN Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000004488257 570378356 /nfs/dbraw/zinc/37/83/56/570378356.db2.gz LGGXSBPTFSUJCZ-NSPYISDASA-N 0 0 382.370 3.873 50 30 GHEARN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(O)c1)C1c3ccccc3C2c2ccccc21 ZINC000004865756 570413575 /nfs/dbraw/zinc/41/35/75/570413575.db2.gz LNKGIOGBYYJFHT-WBIPWDCSSA-N 0 0 394.430 3.618 50 30 GHEARN O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccc([N+](=O)[O-])c1 ZINC000004904659 570416693 /nfs/dbraw/zinc/41/66/93/570416693.db2.gz UTXOPTQSWOARRD-SNAWJCMRSA-N 0 0 376.162 3.982 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2)cc1OC ZINC000004914318 570417924 /nfs/dbraw/zinc/41/79/24/570417924.db2.gz OTXJSSIFTANOPH-RDJZCZTQSA-N 0 0 395.430 3.847 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)c1 ZINC000004916329 570418054 /nfs/dbraw/zinc/41/80/54/570418054.db2.gz IIKMVOUGCBXNCD-RDTXWAMCSA-N 0 0 395.430 3.847 50 30 GHEARN Cc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc3c(c2)OCO3)cc1 ZINC000004987443 570421760 /nfs/dbraw/zinc/42/17/60/570421760.db2.gz CUKBETUWDQDPJQ-SJORKVTESA-N 0 0 375.424 3.728 50 30 GHEARN CCCn1cnnc1[C@@H](C)NC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 ZINC000584884625 570426002 /nfs/dbraw/zinc/42/60/02/570426002.db2.gz WFPHHMRJYYDDLD-MRXNPFEDSA-N 0 0 388.475 3.730 50 30 GHEARN CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccc(F)cc1 ZINC000011859786 570440052 /nfs/dbraw/zinc/44/00/52/570440052.db2.gz QBARANZGXAPICV-FEGCFHEDSA-N 0 0 396.490 3.568 50 30 GHEARN COc1ccc2cc([C@@]3(C)NC(=O)N(Cc4ccccc4C#N)C3=O)ccc2c1 ZINC000006469359 570443260 /nfs/dbraw/zinc/44/32/60/570443260.db2.gz XWYBBLZLOIGUDO-HSZRJFAPSA-N 0 0 385.423 3.687 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1c1cc(C)on1 ZINC000005800557 570457459 /nfs/dbraw/zinc/45/74/59/570457459.db2.gz NASQGOYJLMVCPQ-IBGZPJMESA-N 0 0 390.395 3.775 50 30 GHEARN Cc1cccc2c3nnc(N=NCc4cc5c(cc4Cl)OCO5)nc3[nH]c21 ZINC000006207762 570471919 /nfs/dbraw/zinc/47/19/19/570471919.db2.gz SWCMANYILHSBAP-IFRROFPPSA-N 0 0 380.795 3.643 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Cl)c1 ZINC000006420238 570479617 /nfs/dbraw/zinc/47/96/17/570479617.db2.gz OALOXXFTKQLWJY-SFHVURJKSA-N 0 0 385.847 3.955 50 30 GHEARN CCOc1ccc(C=NNS(=O)(=O)c2ccc3ccccc3c2)c(OCC)c1 ZINC000252630061 570479905 /nfs/dbraw/zinc/47/99/05/570479905.db2.gz UTOYECCBVBIHNI-UHFFFAOYSA-N 0 0 398.484 3.950 50 30 GHEARN CN(CCC#N)C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc21 ZINC000029814680 570480853 /nfs/dbraw/zinc/48/08/53/570480853.db2.gz ORXLLHNYHVKCCR-UHFFFAOYSA-N 0 0 386.477 3.962 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 ZINC000006813259 570495027 /nfs/dbraw/zinc/49/50/27/570495027.db2.gz VWZGLKXVLDRPFQ-KRWDZBQOSA-N 0 0 389.835 3.856 50 30 GHEARN CCOC(=O)c1sc2nc(C)nc(N(C)Cc3ccc(C#N)cc3)c2c1C ZINC000030523819 570504321 /nfs/dbraw/zinc/50/43/21/570504321.db2.gz WVCLXCDVTHAEMI-UHFFFAOYSA-N 0 0 380.473 3.993 50 30 GHEARN N#Cc1ccccc1OCC(=O)N(C[C@H]1CCCO1)c1nc2ccccc2s1 ZINC000006652381 570518927 /nfs/dbraw/zinc/51/89/27/570518927.db2.gz XKOGLJJXAOGLQQ-MRXNPFEDSA-N 0 0 393.468 3.759 50 30 GHEARN CCCCCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)c(OC)c2)NC1=O ZINC000008387023 570530672 /nfs/dbraw/zinc/53/06/72/570530672.db2.gz QBAXXAKMVAYMJT-NNIWKIFQSA-N 0 0 377.510 3.986 50 30 GHEARN O=C(CON=C1c2ccccc2-c2ccccc21)Nc1ccc2c(c1)OCCO2 ZINC000005460120 570600426 /nfs/dbraw/zinc/60/04/26/570600426.db2.gz UULWEQSFQAHISX-UHFFFAOYSA-N 0 0 386.407 3.846 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(CC)cc3)nn2c1C ZINC000006921373 570706622 /nfs/dbraw/zinc/70/66/22/570706622.db2.gz KQBQCOPIWIPBIJ-UHFFFAOYSA-N 0 0 381.505 3.763 50 30 GHEARN COc1ccc(OCc2cc(/C=C/C(=O)c3cnn(C)c3)ccc2OC)cc1 ZINC000006925510 570707265 /nfs/dbraw/zinc/70/72/65/570707265.db2.gz OUQQEIURFIJPFT-ONNFQVAWSA-N 0 0 378.428 3.912 50 30 GHEARN CCOC(=O)N1CCC(Nc2cc(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000004386649 570731303 /nfs/dbraw/zinc/73/13/03/570731303.db2.gz NXTTUSNJXLYISC-UHFFFAOYSA-N 0 0 377.448 3.700 50 30 GHEARN N#C[C@H]1N=C(c2ccccc2)c2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000096558656 570759305 /nfs/dbraw/zinc/75/93/05/570759305.db2.gz ISTNVTPBJJZBSK-FQEVSTJZSA-N 0 0 382.379 3.942 50 30 GHEARN CN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)N(C)C1=S ZINC000004457232 570789791 /nfs/dbraw/zinc/78/97/91/570789791.db2.gz OOJVIQUINDJQBR-JAIQZWGSSA-N 0 0 386.480 3.591 50 30 GHEARN O=c1c(C=[NH+]C[C@@H]2CCCO2)c(C(F)(F)F)[n-]n1-c1nc2ccccc2s1 ZINC000001192485 570792317 /nfs/dbraw/zinc/79/23/17/570792317.db2.gz ZJRJXMQHGGLBOM-LUKZVCJISA-N 0 0 396.394 3.804 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3C[C@@H](C)O[C@H](C)C3)C2=O)cc1C ZINC000004492224 570809563 /nfs/dbraw/zinc/80/95/63/570809563.db2.gz XFGYCGMCYMQGTR-BPPCCPPMSA-N 0 0 377.488 3.838 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005691037 570812681 /nfs/dbraw/zinc/81/26/81/570812681.db2.gz IMOZVVRFTGLEME-CRAIPNDOSA-N 0 0 383.469 3.814 50 30 GHEARN Cc1ccccc1-n1cnnc1SCC(=O)N(CCC#N)c1ccccc1 ZINC000004501163 570820229 /nfs/dbraw/zinc/82/02/29/570820229.db2.gz BNVKIMBQKIHBDL-UHFFFAOYSA-N 0 0 377.473 3.615 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1cccc(C)c1 ZINC000101450466 570823666 /nfs/dbraw/zinc/82/36/66/570823666.db2.gz MPCQKJLHQKSTIU-MLSMKVKPSA-N 0 0 397.500 3.984 50 30 GHEARN N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000007307031 570827912 /nfs/dbraw/zinc/82/79/12/570827912.db2.gz ADAUBYWXBZDHJW-OAHLLOKOSA-N 0 0 383.498 3.736 50 30 GHEARN COc1ccc(CCNC(=NC(=O)c2cccs2)OCC(C)C)cc1OC ZINC000004526572 570843425 /nfs/dbraw/zinc/84/34/25/570843425.db2.gz VNMOPVSTQPDDHM-UHFFFAOYSA-N 0 0 390.505 3.766 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102436320 570848473 /nfs/dbraw/zinc/84/84/73/570848473.db2.gz WMJFDLJJXVXGPW-KMPOOHAWSA-N 0 0 377.227 3.873 50 30 GHEARN CCN(CC)c1ccc(-c2nn(CN(CCC#N)CCC#N)c(=S)n2C)cc1 ZINC000012552687 570856286 /nfs/dbraw/zinc/85/62/86/570856286.db2.gz BESMAIBXSXXMSG-UHFFFAOYSA-N 0 0 397.552 3.551 50 30 GHEARN C=CCc1ccc(OCC(=O)Nc2ccnn2Cc2ccccc2)c(OC)c1 ZINC000032897859 570887639 /nfs/dbraw/zinc/88/76/39/570887639.db2.gz GNWOAIGUNYHXPH-UHFFFAOYSA-N 0 0 377.444 3.686 50 30 GHEARN CCNC(=O)c1cccc(NC(=O)N2CCC(C#N)(c3ccccc3)CC2)c1 ZINC000299760549 570892213 /nfs/dbraw/zinc/89/22/13/570892213.db2.gz WIDAMIDZNMXBCJ-UHFFFAOYSA-N 0 0 376.460 3.526 50 30 GHEARN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000015685681 570902089 /nfs/dbraw/zinc/90/20/89/570902089.db2.gz IDJDMCWJOQEZFW-JJFYIABZSA-N 0 0 393.403 3.630 50 30 GHEARN Cc1cc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)on1 ZINC000023128091 570913544 /nfs/dbraw/zinc/91/35/44/570913544.db2.gz ZGRSQPLMNLKDPO-UHFFFAOYSA-N 0 0 378.457 3.727 50 30 GHEARN Cc1ccc(SCC(=O)N2CCN([C@H](C#N)c3ccccc3)CC2)cc1C ZINC000016150367 570915476 /nfs/dbraw/zinc/91/54/76/570915476.db2.gz JUMWTOVETXXUJF-OAQYLSRUSA-N 0 0 379.529 3.805 50 30 GHEARN Cc1ccc2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc2c1C ZINC000004585340 570916710 /nfs/dbraw/zinc/91/67/10/570916710.db2.gz VXJKLHBWAMSOLQ-UHFFFAOYSA-N 0 0 376.485 3.747 50 30 GHEARN Oc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(F)cc1 ZINC000002207674 570947320 /nfs/dbraw/zinc/94/73/20/570947320.db2.gz OMVNRMKMCUGTJL-QGMBQPNBSA-N 0 0 393.241 3.723 50 30 GHEARN Cc1ccc(C(C)N=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000004754321 570965685 /nfs/dbraw/zinc/96/56/85/570965685.db2.gz WIUHWRGNGSPLIE-NLRVBDNBSA-N 0 0 393.539 3.997 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccnn2Cc2cccc(Br)c2)cc1 ZINC000044532487 570975095 /nfs/dbraw/zinc/97/50/95/570975095.db2.gz YLDOZAGPHNKRNR-UHFFFAOYSA-N 0 0 381.233 3.818 50 30 GHEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2csc(N)n2)c(C)n1 ZINC000065366075 571000258 /nfs/dbraw/zinc/00/02/58/571000258.db2.gz QPDRUZJGUJOCPB-UHFFFAOYSA-N 0 0 376.489 3.995 50 30 GHEARN COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)SC1=Nc1ccccc1 ZINC000252606098 571007065 /nfs/dbraw/zinc/00/70/65/571007065.db2.gz GPMYXJWWOPSOAQ-GOSISDBHSA-N 0 0 397.500 3.683 50 30 GHEARN C=CCn1c2ccc(NC(=O)Nc3ccccc3C(=O)OCC)cc2oc1=O ZINC000046010574 571010324 /nfs/dbraw/zinc/01/03/24/571010324.db2.gz HBPWTLVMAURYER-UHFFFAOYSA-N 0 0 381.388 3.601 50 30 GHEARN CCOC(=O)c1ccc(N=C2S/C(=C\c3ccccc3O)C(=O)N2C)cc1 ZINC000252620843 571033099 /nfs/dbraw/zinc/03/30/99/571033099.db2.gz MNEPBIXSERQOMS-VTPWGRHDSA-N 0 0 382.441 3.803 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccncc1 ZINC000004748716 571042263 /nfs/dbraw/zinc/04/22/63/571042263.db2.gz OXBGSQGHJWFFIO-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)Oc1ccc(N2CCCC2=O)cc1 ZINC000019212011 571044248 /nfs/dbraw/zinc/04/42/48/571044248.db2.gz ATVGWMYVVOJOMR-UHFFFAOYSA-N 0 0 375.384 3.596 50 30 GHEARN COC(=O)c1cccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)c1 ZINC000004007965 838720006 /nfs/dbraw/zinc/72/00/06/838720006.db2.gz JLCYINWSWOCCSC-UHFFFAOYSA-N 0 0 390.439 3.662 50 30 GHEARN C=CCOc1ccccc1CN1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1SC ZINC000015067527 841889214 /nfs/dbraw/zinc/88/92/14/841889214.db2.gz FTAUHUQYLRYEBD-HKUYNNGSSA-N 0 0 380.513 3.963 50 30 GHEARN CN(C(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1)C1CCC1 ZINC000888093215 842453956 /nfs/dbraw/zinc/45/39/56/842453956.db2.gz JIMPOIBRGZNUKO-UHFFFAOYSA-N 0 0 387.281 3.851 50 30 GHEARN Cc1cc(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c2ccccc2n1 ZINC000002646696 861465069 /nfs/dbraw/zinc/46/50/69/861465069.db2.gz JMZWYXBFYAKCHN-UHFFFAOYSA-N 0 0 391.402 3.786 50 30 GHEARN C=CCOc1ccc(/C=C\C(=O)N2CCN(C)C[C@@H]2c2ccccc2)cc1OC ZINC000229622137 862057960 /nfs/dbraw/zinc/05/79/60/862057960.db2.gz NYJSUCRLCOMXSB-JNSUZQQQSA-N 0 0 392.499 3.789 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)Nc2cc(NC(C)=O)ccc2F)c1C#N ZINC000031980683 862754731 /nfs/dbraw/zinc/75/47/31/862754731.db2.gz ANMNAOJLUNGLSP-UHFFFAOYSA-N 0 0 384.436 3.902 50 30 GHEARN C/N=C1\S/C(=C\c2cccn2-c2ccc(Br)cc2)C(=O)N1C ZINC000004106934 862795088 /nfs/dbraw/zinc/79/50/88/862795088.db2.gz ZVRCSGNSOZTUHZ-FEGCFHEDSA-N 0 0 376.279 3.772 50 30 GHEARN CCc1nn2c(nc(CNc3cccc(C#Cc4cccs4)c3)cc2=O)s1 ZINC000040061460 856644835 /nfs/dbraw/zinc/64/48/35/856644835.db2.gz LPXYGHRWGCAJPD-UHFFFAOYSA-N 0 0 392.509 3.787 50 30 GHEARN C=CCn1c(S[C@@H](CC)C(=O)NCc2ccccc2)nnc1-c1ccncc1 ZINC000008944468 856667032 /nfs/dbraw/zinc/66/70/32/856667032.db2.gz YIFXARGNXSLWQF-SFHVURJKSA-N 0 0 393.516 3.713 50 30 GHEARN Cc1cc(SCC(=O)N[C@](C)(C#N)C(C)C)n2c3ccccc3nc2c1C#N ZINC000004269521 862916398 /nfs/dbraw/zinc/91/63/98/862916398.db2.gz CFBVMJRQKQXTHQ-OAQYLSRUSA-N 0 0 391.500 3.814 50 30 GHEARN O=C(NCCNS(=O)(=O)c1ccc(F)c(Cl)c1)c1cc2ccccc2o1 ZINC000328589987 860175184 /nfs/dbraw/zinc/17/51/84/860175184.db2.gz SFLNHUOZVLSIFA-UHFFFAOYSA-N 0 0 396.827 3.508 50 30 GHEARN CC(C)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000019799003 860373240 /nfs/dbraw/zinc/37/32/40/860373240.db2.gz IPIZYVXTSPGICW-UHFFFAOYSA-N 0 0 375.538 3.779 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1Cc1ccc(C#N)cc1 ZINC000096002687 860744120 /nfs/dbraw/zinc/74/41/20/860744120.db2.gz DGVIKXJATUELEU-QGZVFWFLSA-N 0 0 378.398 3.507 50 30 GHEARN O=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1Sc1nc2ccccc2s1 ZINC000252632407 877643862 /nfs/dbraw/zinc/64/38/62/877643862.db2.gz VSSKTYUWPCSCEB-UHFFFAOYSA-N 0 0 382.430 3.829 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000006420663 885054153 /nfs/dbraw/zinc/05/41/53/885054153.db2.gz YJSASKFIJNBYRF-LJQANCHMSA-N 0 0 390.395 3.775 50 30 GHEARN NC(=NOCc1ncn(-c2ccccc2)n1)c1ccccc1OCc1ccccc1 ZINC000095457544 913480574 /nfs/dbraw/zinc/48/05/74/913480574.db2.gz IRYQMRGRQAUSOL-UHFFFAOYSA-N 0 0 399.454 3.683 50 30 GHEARN O=C1C(=C2CCCCCN2)C(NC2=NCCCCCC2)=NN1c1ccccc1 ZINC000008132295 921274384 /nfs/dbraw/zinc/27/43/84/921274384.db2.gz GVOKQAQSLZJZPE-ZZEZOPTASA-N 0 0 379.508 3.717 50 30 GHEARN N#Cc1ccc(N2CC[C@@H](N3CCO[C@@H](c4ccc(F)c(Cl)c4)C3)C2=O)cc1 ZINC000245400340 909630059 /nfs/dbraw/zinc/63/00/59/909630059.db2.gz BUMPGZONRLZIIS-WOJBJXKFSA-N 0 0 399.853 3.530 50 30 GHEARN O=C(/C=C\c1ccc(Cl)s1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000096939780 915227198 /nfs/dbraw/zinc/22/71/98/915227198.db2.gz UZECKKDKQMUODU-ALCCZGGFSA-N 0 0 391.876 3.535 50 30 GHEARN C[C@H](CCc1ccccc1)NC(=O)CON=Cc1ccc(OC(F)F)cc1 ZINC000254293288 916463955 /nfs/dbraw/zinc/46/39/55/916463955.db2.gz TYBRQKIIAKPSPD-OAHLLOKOSA-N 0 0 376.403 3.776 50 30 GHEARN Oc1ccc(-c2csc(=NC[C@@H]3CCCO3)n2N=C2CCCCC2)c(O)c1 ZINC000254795487 917006291 /nfs/dbraw/zinc/00/62/91/917006291.db2.gz OVRGXKZKXYCNLL-INIZCTEOSA-N 0 0 387.505 3.876 50 30 GHEARN COC[C@H](C)N1C(=Nc2cccnc2)SC[C@@]1(O)c1cc2ccccc2o1 ZINC000254867551 917134935 /nfs/dbraw/zinc/13/49/35/917134935.db2.gz JTJDHJFWWKNJPL-VBKZILBWSA-N 0 0 383.473 3.744 50 30 GHEARN Cc1[nH]nc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c1C#N ZINC000225700865 222691882 /nfs/dbraw/zinc/69/18/82/222691882.db2.gz GPOKORRBICLRHL-UHFFFAOYSA-N 0 0 392.806 3.941 50 30 GHEARN C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cs1 ZINC000010136620 212237604 /nfs/dbraw/zinc/23/76/04/212237604.db2.gz GCGNAHYXWMQHNQ-SNVBAGLBSA-N 0 0 399.394 3.944 50 30 GHEARN N#Cc1ccccc1NC(=O)c1ccc(=O)n(Cc2c(F)cccc2Cl)c1 ZINC000010187869 212236433 /nfs/dbraw/zinc/23/64/33/212236433.db2.gz PCCNFLDPYWNUHU-UHFFFAOYSA-N 0 0 381.794 3.813 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000001035437 212208342 /nfs/dbraw/zinc/20/83/42/212208342.db2.gz STUQZPZJWJHGNX-AWEZNQCLSA-N 0 0 397.456 3.774 50 30 GHEARN CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C ZINC000000939694 212197001 /nfs/dbraw/zinc/19/70/01/212197001.db2.gz RGAYXBKAODFERC-UHFFFAOYSA-N 0 0 387.443 3.657 50 30 GHEARN CCOc1cc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)ccc1O ZINC000000796532 212182620 /nfs/dbraw/zinc/18/26/20/212182620.db2.gz KZNQGSYITKTACO-LJQANCHMSA-N 0 0 391.423 3.532 50 30 GHEARN C[C@@]1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1/N=C/c1ccco1 ZINC000000714434 212176790 /nfs/dbraw/zinc/17/67/90/212176790.db2.gz DKGZLDDCZDCNJY-TTYLXTBDSA-N 0 0 376.372 3.963 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1 ZINC000001260717 212101329 /nfs/dbraw/zinc/10/13/29/212101329.db2.gz XQMYTQQHXORADL-UHFFFAOYSA-N 0 0 381.457 3.826 50 30 GHEARN C=CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3 ZINC000020109844 212105416 /nfs/dbraw/zinc/10/54/16/212105416.db2.gz HNJDKDUNSXMTRL-UHFFFAOYSA-N 0 0 381.505 3.553 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(C)=O)c1ccccc1-2 ZINC000017441653 212104933 /nfs/dbraw/zinc/10/49/33/212104933.db2.gz UKBNWFLFPSDVEU-IBGZPJMESA-N 0 0 391.456 3.656 50 30 GHEARN C=CCN1C(=O)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(CC)cc1 ZINC000001070535 212099856 /nfs/dbraw/zinc/09/98/56/212099856.db2.gz GQOUEIRKKOXCCY-LJQANCHMSA-N 0 0 395.434 3.740 50 30 GHEARN CC(=O)Nc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1 ZINC000001441382 212100900 /nfs/dbraw/zinc/10/09/00/212100900.db2.gz LXZWHSOZJDVNHJ-UHFFFAOYSA-N 0 0 376.456 3.944 50 30 GHEARN C=CCN1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(O)cc3)N2C1=S ZINC000001229893 212100903 /nfs/dbraw/zinc/10/09/03/212100903.db2.gz IGGRWIKPTSTCDN-QUCCMNQESA-N 0 0 389.480 3.503 50 30 GHEARN C=CCn1c(=O)sc2cc(NC(=O)c3ccc(Br)o3)ccc21 ZINC000015865092 212100116 /nfs/dbraw/zinc/10/01/16/212100116.db2.gz NPNJOCNTEWGQMC-UHFFFAOYSA-N 0 0 379.235 3.857 50 30 GHEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000006050417 212081637 /nfs/dbraw/zinc/08/16/37/212081637.db2.gz DUOQJCSRDIHELE-HXUWFJFHSA-N 0 0 394.496 3.788 50 30 GHEARN C#CCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 ZINC000004033595 212077475 /nfs/dbraw/zinc/07/74/75/212077475.db2.gz WEDIWGQHUVUBEV-CQSZACIVSA-N 0 0 379.847 3.852 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccs1 ZINC000003620498 212077985 /nfs/dbraw/zinc/07/79/85/212077985.db2.gz ANQXJJKRASYIDM-UHFFFAOYSA-N 0 0 386.502 3.932 50 30 GHEARN COc1cc(OC)cc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000014734674 533075497 /nfs/dbraw/zinc/07/54/97/533075497.db2.gz FWJAABFGXABPBS-LBPRGKRZSA-N 0 0 386.473 3.779 50 30 GHEARN CCN(CC)C(=O)c1sc(NC(=O)[C@@]2(C)CC2(Cl)Cl)c(C#N)c1C ZINC000003613230 220662274 /nfs/dbraw/zinc/66/22/74/220662274.db2.gz BPZMQUMZBQUUDC-OAHLLOKOSA-N 0 0 388.320 3.933 50 30 GHEARN COc1ccc(CCNc2oc(COc3ccc(F)cc3)nc2C#N)cc1OC ZINC000004112463 220682733 /nfs/dbraw/zinc/68/27/33/220682733.db2.gz QJRQQEFCBGLEPW-UHFFFAOYSA-N 0 0 397.406 3.936 50 30 GHEARN C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccccc2C)CC1=O ZINC000004385948 220714335 /nfs/dbraw/zinc/71/43/35/220714335.db2.gz FPTZNRGBFNSUPZ-GOSISDBHSA-N 0 0 375.472 3.926 50 30 GHEARN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(C)o2)C1=O ZINC000004845834 220773393 /nfs/dbraw/zinc/77/33/93/220773393.db2.gz YLYBJAGHQIIKGL-WJDWOHSUSA-N 0 0 397.452 3.758 50 30 GHEARN COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)ccc1O ZINC000004915646 220790888 /nfs/dbraw/zinc/79/08/88/220790888.db2.gz RFKXHGQELLYRRT-GDBMZVCRSA-N 0 0 381.403 3.544 50 30 GHEARN O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914782 220791387 /nfs/dbraw/zinc/79/13/87/220791387.db2.gz GFINPXOJNAXWKI-PBHICJAKSA-N 0 0 380.375 3.738 50 30 GHEARN CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005864445 220903762 /nfs/dbraw/zinc/90/37/62/220903762.db2.gz AZXHSQACRUSXBK-CQSZACIVSA-N 0 0 385.464 3.832 50 30 GHEARN Cc1cc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2c2ccccc12 ZINC000005885906 220905123 /nfs/dbraw/zinc/90/51/23/220905123.db2.gz SSEOWKCRWOXCDF-VBKZILBWSA-N 0 0 381.505 3.726 50 30 GHEARN CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl ZINC000008398299 221039778 /nfs/dbraw/zinc/03/97/78/221039778.db2.gz ZRFRQUFYEAXWKT-XFXZXTDPSA-N 0 0 384.933 3.628 50 30 GHEARN N#Cc1ccc(COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000008929186 221064521 /nfs/dbraw/zinc/06/45/21/221064521.db2.gz BSRWLGRXRLEDCH-UHFFFAOYSA-N 0 0 382.375 3.716 50 30 GHEARN C[C@H](SC1=Nc2ccccc2[C@H]2CC=NN12)C(=O)NC1(C#N)CCCCC1 ZINC000008429166 221041044 /nfs/dbraw/zinc/04/10/44/221041044.db2.gz VUHNZKJDWYLLMS-WMLDXEAASA-N 0 0 381.505 3.885 50 30 GHEARN N#Cc1ccc(C(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cc1 ZINC000008602139 221045670 /nfs/dbraw/zinc/04/56/70/221045670.db2.gz BVRRCVGRHOUAIJ-UHFFFAOYSA-N 0 0 399.425 3.830 50 30 GHEARN CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccc(C)cc1 ZINC000008653865 221048754 /nfs/dbraw/zinc/04/87/54/221048754.db2.gz HTJCDIRBEHKOAJ-UHFFFAOYSA-N 0 0 397.500 3.567 50 30 GHEARN COCCCNC(=O)c1c(NC(=O)c2cccc(C#N)c2)sc2c1CCCC2 ZINC000012796645 221233441 /nfs/dbraw/zinc/23/34/41/221233441.db2.gz MMODFXWQISLHIX-UHFFFAOYSA-N 0 0 397.500 3.517 50 30 GHEARN O=C1C(Cl)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl ZINC000013563660 221272495 /nfs/dbraw/zinc/27/24/95/221272495.db2.gz JIXMIXHCFSEFHF-RQZCQDPDSA-N 0 0 385.055 3.864 50 30 GHEARN CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)Cn2cnc(C#N)n2)cc1 ZINC000014144435 221301083 /nfs/dbraw/zinc/30/10/83/221301083.db2.gz STVHRVGQLHNOPW-UHFFFAOYSA-N 0 0 397.822 3.633 50 30 GHEARN CC(=O)c1ccc(OCCCC(=O)NCCSCc2ccccc2C#N)cc1 ZINC000014196926 221303242 /nfs/dbraw/zinc/30/32/42/221303242.db2.gz VNDXYEOELJYQAX-UHFFFAOYSA-N 0 0 396.512 3.969 50 30 GHEARN CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(C#N)c3)n2)cc1 ZINC000014233884 221305858 /nfs/dbraw/zinc/30/58/58/221305858.db2.gz VIMKOXNDFGQIRM-UHFFFAOYSA-N 0 0 376.441 3.570 50 30 GHEARN Nc1nc2n(n1)[C@H](c1cccc(Cl)c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200623 221389651 /nfs/dbraw/zinc/38/96/51/221389651.db2.gz WHGCJJNTZUDZDV-APPDUMDISA-N 0 0 381.823 3.522 50 30 GHEARN CSc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)CC(C)(C)CC1=N2 ZINC000018219470 221389675 /nfs/dbraw/zinc/38/96/75/221389675.db2.gz QVCNHDLCRGUFFA-HNNXBMFYSA-N 0 0 385.449 3.566 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)C[C@@H](c3cccs3)CC1=N2 ZINC000018200638 221390385 /nfs/dbraw/zinc/39/03/85/221390385.db2.gz BTHWJZMYYVXPRQ-GTNSWQLSSA-N 0 0 397.891 3.991 50 30 GHEARN O=C1c2ccccc2C2=Nc3ncnn3[C@@H](c3cccc(Br)c3)C12 ZINC000018223129 221391548 /nfs/dbraw/zinc/39/15/48/221391548.db2.gz FPOMOUSHPPKWTH-INIZCTEOSA-N 0 0 379.217 3.663 50 30 GHEARN N#Cc1cccnc1N1CCC2(CC(=O)N(Cc3ccc(Cl)cc3)C2)CC1 ZINC000077517596 136172321 /nfs/dbraw/zinc/17/23/21/136172321.db2.gz PGDXIUINBYEXHJ-UHFFFAOYSA-N 0 0 380.879 3.626 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1NC[C@H](c1ccco1)N1CCOCC1 ZINC000027795061 221661516 /nfs/dbraw/zinc/66/15/16/221661516.db2.gz FOPYZHOAISIJIJ-QGZVFWFLSA-N 0 0 398.850 3.945 50 30 GHEARN Cc1nn(-c2ccc(C)cc2C)nc1C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000058988311 222055727 /nfs/dbraw/zinc/05/57/27/222055727.db2.gz KXLBQDHRFQZGOI-UHFFFAOYSA-N 0 0 377.473 3.867 50 30 GHEARN COc1ccc2oc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c(C)c2c1 ZINC000060391525 222059899 /nfs/dbraw/zinc/05/98/99/222059899.db2.gz HEBRMMBBIXPBMP-UHFFFAOYSA-N 0 0 389.455 3.580 50 30 GHEARN COc1cccc(-c2cc(-c3ccc(N4CCOCC4)cc3)nc(N)c2C#N)c1 ZINC000071751781 222191348 /nfs/dbraw/zinc/19/13/48/222191348.db2.gz HXXASFIAKRACOX-UHFFFAOYSA-N 0 0 386.455 3.715 50 30 GHEARN N#Cc1c(N)nc2c(c1-c1c[nH]c3ccccc13)CN(Cc1cccnc1)CC2 ZINC000072163497 222215592 /nfs/dbraw/zinc/21/55/92/222215592.db2.gz MKKSKAMNEYVKPZ-UHFFFAOYSA-N 0 0 380.455 3.637 50 30 GHEARN N#Cc1ccc(COCC2CCN(C(=O)NCCc3ccccc3)CC2)cc1 ZINC000077191707 222275634 /nfs/dbraw/zinc/27/56/34/222275634.db2.gz UQGNDBLLFZZJQF-UHFFFAOYSA-N 0 0 377.488 3.739 50 30 GHEARN CC(=O)c1cccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)c1 ZINC000082059010 222307504 /nfs/dbraw/zinc/30/75/04/222307504.db2.gz WQWHNWZUMBKISP-UHFFFAOYSA-N 0 0 380.444 3.697 50 30 biogenic GHEARN N#Cc1c(-c2cccs2)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3 ZINC000101382713 222472000 /nfs/dbraw/zinc/47/20/00/222472000.db2.gz ZDHHYYFYNCBIEM-UHFFFAOYSA-N 0 0 375.453 3.952 50 30 GHEARN COc1cc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cc(OC)c1OC ZINC000002624079 533747705 /nfs/dbraw/zinc/74/77/05/533747705.db2.gz FBTSTTZYKSKDFY-UHFFFAOYSA-N 0 0 386.473 3.706 50 30 GHEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1cc(=O)c2ccccc2o1 ZINC000100910172 518342048 /nfs/dbraw/zinc/34/20/48/518342048.db2.gz BFYXYLQRTJUYCU-FCQUAONHSA-N 0 0 388.448 3.800 50 30 GHEARN C#CCn1c2cc(C)cc(C)c2s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100910085 518342400 /nfs/dbraw/zinc/34/24/00/518342400.db2.gz DZCFDQDMKXEIOD-DQRAZIAOSA-N 0 0 380.469 3.711 50 30 GHEARN C=C(C)Cn1cnc2c(sc3nc(-c4ccc(OC)cc4)nc(C)c32)c1=O ZINC000013732103 518640436 /nfs/dbraw/zinc/64/04/36/518640436.db2.gz SFTMNRBTAXCXIH-UHFFFAOYSA-N 0 0 378.457 3.961 50 30 GHEARN C=CCN(C(=O)c1ccccc1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(CC)c1C ZINC000036025745 518739962 /nfs/dbraw/zinc/73/99/62/518739962.db2.gz NTDLJIAWRFMXPG-KRWDZBQOSA-N 0 0 396.487 3.811 50 30 GHEARN C=CCN(CC=C)C(=O)CSc1nc2sc3c(c2c(N)n1)CC[C@H](C)C3 ZINC000012516987 518764258 /nfs/dbraw/zinc/76/42/58/518764258.db2.gz NRPLRHVILUWXDX-LBPRGKRZSA-N 0 0 388.562 3.691 50 30 GHEARN C=CCN1C(=O)COc2ccc(NC(=O)c3cc(-c4ccccc4)on3)cc21 ZINC000032593396 518835569 /nfs/dbraw/zinc/83/55/69/518835569.db2.gz OFKJBRTWYRTNNQ-UHFFFAOYSA-N 0 0 375.384 3.505 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000017014652 518836191 /nfs/dbraw/zinc/83/61/91/518836191.db2.gz XRZPPEFAOCFLAC-GOSISDBHSA-N 0 0 378.384 3.668 50 30 GHEARN C=CCNC(=O)COc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC)CC2 ZINC000037603083 518895555 /nfs/dbraw/zinc/89/55/55/518895555.db2.gz AJUBMEFFBZKIDH-DEOSSOPVSA-N 0 0 392.499 3.560 50 30 GHEARN C=CCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccc1 ZINC000003466462 518898016 /nfs/dbraw/zinc/89/80/16/518898016.db2.gz FVYDFYKFQNBYNU-UHFFFAOYSA-N 0 0 399.541 3.517 50 30 GHEARN C=CCNC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)cc3)c2CC)cc1 ZINC000055821162 518935861 /nfs/dbraw/zinc/93/58/61/518935861.db2.gz UKABRUMSRCEXGO-UHFFFAOYSA-N 0 0 388.471 3.911 50 30 GHEARN C=CCNc1nc(C(=O)OCC(=O)c2cccc(Br)c2)cs1 ZINC000005040337 518962977 /nfs/dbraw/zinc/96/29/77/518962977.db2.gz KFFJFYHKRRJQCQ-UHFFFAOYSA-N 0 0 381.251 3.543 50 30 GHEARN C=CCOc1cccc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)c1 ZINC000096892214 519051708 /nfs/dbraw/zinc/05/17/08/519051708.db2.gz UPNOTXINAVXKRV-HMMYKYKNSA-N 0 0 388.423 3.723 50 30 GHEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](Nc3ccc4c(c3)OCCO4)C2)c1 ZINC000012307885 519051940 /nfs/dbraw/zinc/05/19/40/519051940.db2.gz JSANVVNCBULUEX-LJQANCHMSA-N 0 0 394.471 3.739 50 30 GHEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(C)cc1Br ZINC000007172125 519173752 /nfs/dbraw/zinc/17/37/52/519173752.db2.gz RWBOJKXQOWMWRM-NSHDSACASA-N 0 0 395.326 3.963 50 30 GHEARN C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2 ZINC000000957031 519233938 /nfs/dbraw/zinc/23/39/38/519233938.db2.gz IGGMMXQRIWVOQA-UHFFFAOYSA-N 0 0 379.441 3.835 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)OC)nc2sc3c(c2c1=O)CCCCC3 ZINC000009194744 519253157 /nfs/dbraw/zinc/25/31/57/519253157.db2.gz AQHDKOAUBXVHLR-NSHDSACASA-N 0 0 378.519 3.567 50 30 GHEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1OC ZINC000100874940 519262843 /nfs/dbraw/zinc/26/28/43/519262843.db2.gz VRBYUODUEYARMA-XDOYNYLZSA-N 0 0 381.457 3.597 50 30 GHEARN CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21 ZINC000006748143 519916249 /nfs/dbraw/zinc/91/62/49/519916249.db2.gz WGBDWNXJEGETFL-UHFFFAOYSA-N 0 0 399.468 3.606 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 ZINC000103087451 520558809 /nfs/dbraw/zinc/55/88/09/520558809.db2.gz JNWONUIOFAKALT-YDJIHCHBSA-N 0 0 395.455 3.926 50 30 GHEARN CCOc1ccc(C2N=NC(=S)N2N=NC=CCc2ccccc2OC)cc1 ZINC000002544581 520823485 /nfs/dbraw/zinc/82/34/85/520823485.db2.gz IYGKMLALLOCBEX-TYWIRVFISA-N 0 0 395.488 3.884 50 30 GHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)ccc1OC)C2=O ZINC000005901074 521032047 /nfs/dbraw/zinc/03/20/47/521032047.db2.gz RDKAFYPVIHQORB-RBFBNPFJSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1 ZINC000006728102 521266325 /nfs/dbraw/zinc/26/63/25/521266325.db2.gz RDYZQYDHPJZCQC-FQEVSTJZSA-N 0 0 395.455 3.700 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2cccc(C(C)=O)c2)S/C1=N/c1ccccc1 ZINC000103440975 521533313 /nfs/dbraw/zinc/53/33/13/521533313.db2.gz BNVLEFPCENDIEC-MLSMKVKPSA-N 0 0 395.484 3.869 50 30 GHEARN CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1 ZINC000012614241 521541603 /nfs/dbraw/zinc/54/16/03/521541603.db2.gz POFUBAQQTGOKQH-MJZABRMRSA-N 0 0 393.399 3.875 50 30 GHEARN COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccco4)ccc3C2=O)cc1 ZINC000012662612 521936414 /nfs/dbraw/zinc/93/64/14/521936414.db2.gz GJFAKBIKRPGMLR-ODLFYWEKSA-N 0 0 390.347 3.902 50 30 biogenic GHEARN COc1cc(OC)c(OC)cc1CN=Nc1ncnc2c3cc(C)ccc3[nH]c21 ZINC000013865076 522821114 /nfs/dbraw/zinc/82/11/14/522821114.db2.gz OAYHWLLMSJGLTK-YSURURNPSA-N 0 0 391.431 3.891 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1 ZINC000013003333 523280722 /nfs/dbraw/zinc/28/07/22/523280722.db2.gz LTCVPXOIKNBJSF-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN CC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O ZINC000016995620 523421366 /nfs/dbraw/zinc/42/13/66/523421366.db2.gz ZUYSETILOAOKGJ-OJIBODITSA-N 0 0 397.500 3.948 50 30 GHEARN COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000013659647 523437193 /nfs/dbraw/zinc/43/71/93/523437193.db2.gz IJYFZVKHEOGKFS-XAJBPTSZSA-N 0 0 384.482 3.939 50 30 GHEARN CN=C(Nc1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000018127693 523668639 /nfs/dbraw/zinc/66/86/39/523668639.db2.gz WSIKUVDZKVQLGC-SFHVURJKSA-N 0 0 397.500 3.584 50 30 GHEARN CN(C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C1(C#N)CCCCC1 ZINC000005448077 523830191 /nfs/dbraw/zinc/83/01/91/523830191.db2.gz ANERFKVYPIFQGR-JXMROGBWSA-N 0 0 394.393 3.947 50 30 GHEARN COc1cccc([C@@H]2Nc3nonc3N=C3C[C@H](c4ccco4)CC(=O)C32)c1 ZINC000020719387 524131630 /nfs/dbraw/zinc/13/16/30/524131630.db2.gz XEIDPQDNCQZQQV-SGTLLEGYSA-N 0 0 378.388 3.651 50 30 GHEARN Cc1cccc(/N=C2\NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1C ZINC000009377077 524154863 /nfs/dbraw/zinc/15/48/63/524154863.db2.gz BWUYKIMPRRINCR-UHFFFAOYSA-N 0 0 381.505 3.596 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000004427148 524174119 /nfs/dbraw/zinc/17/41/19/524174119.db2.gz JRDUEUYEDZIWHG-QAPCUYQASA-N 0 0 399.468 3.514 50 30 GHEARN COc1cccc2ccc(/C=C3/S/C(=N/c4nccs4)N(C)C3=O)nc21 ZINC000101513877 524262581 /nfs/dbraw/zinc/26/25/81/524262581.db2.gz CWRGHOYYRSTQRT-OWKFPJDHSA-N 0 0 382.470 3.934 50 30 GHEARN Cc1cc(C)n(-c2cc(N=NCc3ccc(Br)cc3)nc(C)n2)n1 ZINC000032492049 524477129 /nfs/dbraw/zinc/47/71/29/524477129.db2.gz KVDYXWFJDKOVDY-GRSHGNNSSA-N 0 0 385.269 3.796 50 30 GHEARN Cc1ccc(N2C(=O)CC[C@@H](C(=O)N=C3NCCS3)[C@H]2c2cccs2)cc1 ZINC000069482984 524917916 /nfs/dbraw/zinc/91/79/16/524917916.db2.gz ISQZEHZRHRAVEC-QAPCUYQASA-N 0 0 399.541 3.760 50 30 GHEARN Cc1cc2occ(CC(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)c2cc1C ZINC000005628157 525698179 /nfs/dbraw/zinc/69/81/79/525698179.db2.gz CYWCKAGYARPVIT-INIZCTEOSA-N 0 0 382.460 3.867 50 30 GHEARN Cc1ccc(-c2cnc(SCC(=O)NCCC#N)n2-c2ccccc2)cc1 ZINC000007128513 525774733 /nfs/dbraw/zinc/77/47/33/525774733.db2.gz IUCHQVICDYTIFC-UHFFFAOYSA-N 0 0 376.485 3.970 50 30 GHEARN COc1cccc(/C=N/c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1O ZINC000004662622 525775935 /nfs/dbraw/zinc/77/59/35/525775935.db2.gz ZBLFERRIGWOZJM-KGENOOAVSA-N 0 0 388.489 3.762 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1 ZINC000004943465 526380669 /nfs/dbraw/zinc/38/06/69/526380669.db2.gz PZYLFRULVGZLGJ-UHFFFAOYSA-N 0 0 379.416 3.582 50 30 GHEARN S=C1NNC(=C2N=NC3=C2CCC3)N1N=Cc1cccc(Cl)c1Cl ZINC000009358624 526390102 /nfs/dbraw/zinc/39/01/02/526390102.db2.gz OVRWLQUUWDJLBY-CNHKJKLMSA-N 0 0 379.276 3.635 50 30 GHEARN N#CCC(=O)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000009613960 526441711 /nfs/dbraw/zinc/44/17/11/526441711.db2.gz SHZSRQWGEDSZHU-UHFFFAOYSA-N 0 0 388.427 3.700 50 30 GHEARN CC(=O)N1CCC[C@H](NC(=O)c2ccc(-c3ccc(C#N)c(Cl)c3)cc2)C1 ZINC000426534114 526588337 /nfs/dbraw/zinc/58/83/37/526588337.db2.gz VXKBRAPZNBYRIT-IBGZPJMESA-N 0 0 381.863 3.619 50 30 GHEARN Cn1c(CCN2CCOCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 ZINC000013540386 527048460 /nfs/dbraw/zinc/04/84/60/527048460.db2.gz LSLFDTZEIAFANZ-UHFFFAOYSA-N 0 0 398.894 3.738 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1ccccc1F)CN(C[C@H]1CCCO1)CO3 ZINC000013730211 527124106 /nfs/dbraw/zinc/12/41/06/527124106.db2.gz ADZQTMJKBZGWRE-RKQRPNFGSA-N 0 0 381.403 3.773 50 30 GHEARN NC1=C(Sc2ccc(NC(=O)c3ccco3)cc2)C(=O)c2ccccc2C1=O ZINC000013365484 527136238 /nfs/dbraw/zinc/13/62/38/527136238.db2.gz ZESRTRVRTYYTPB-UHFFFAOYSA-N 0 0 390.420 3.874 50 30 GHEARN CCNC(=O)COc1ccc(/C=C2/CSc3ccccc3C2=O)cc1OC ZINC000096792493 528108597 /nfs/dbraw/zinc/10/85/97/528108597.db2.gz JHUAEUWUMHDQJB-GDNBJRDFSA-N 0 0 383.469 3.582 50 30 GHEARN CCOC(=O)c1ccc(-n2c(N)c(C#N)c3c(c2=S)COC(C)(C)C3)cc1 ZINC000006719377 528196371 /nfs/dbraw/zinc/19/63/71/528196371.db2.gz ZWOBTOPGHBYHLJ-UHFFFAOYSA-N 0 0 383.473 3.689 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1ccc(F)c(Cl)c1)c1ccccc1 ZINC000046131744 570211986 /nfs/dbraw/zinc/21/19/86/570211986.db2.gz TZKHBESVRCOVNE-HNNXBMFYSA-N 0 0 375.831 3.856 50 30 GHEARN Cc1cc(C)n(-c2ccccc2NC(=O)NCCNc2cccc(F)c2C#N)n1 ZINC000047842764 570215644 /nfs/dbraw/zinc/21/56/44/570215644.db2.gz NZZFRQDOXBFFQG-UHFFFAOYSA-N 0 0 392.438 3.734 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2F)nc2sccc2c1=O ZINC000012798231 570238739 /nfs/dbraw/zinc/23/87/39/570238739.db2.gz BXQLXPIIBUSXKY-LLVKDONJSA-N 0 0 389.477 3.902 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000001152428 570249086 /nfs/dbraw/zinc/24/90/86/570249086.db2.gz JQFVGYZOHUSEOL-ATVHPVEESA-N 0 0 397.452 3.857 50 30 GHEARN CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000002792341 570250097 /nfs/dbraw/zinc/25/00/97/570250097.db2.gz LPPVJMBZNYTVSV-UHFFFAOYSA-N 0 0 379.283 3.730 50 30 GHEARN Oc1c(/C=N/NC(=S)Nc2cccc(F)c2)cc2c3c1CCCN3CCC2 ZINC000001508271 570253020 /nfs/dbraw/zinc/25/30/20/570253020.db2.gz YOPXRXPRSHCHNI-WSDLNYQXSA-N 0 0 384.480 3.551 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 ZINC000002387068 570253190 /nfs/dbraw/zinc/25/31/90/570253190.db2.gz VLKCNIKJBMUVPW-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)cc1 ZINC000001215681 570258599 /nfs/dbraw/zinc/25/85/99/570258599.db2.gz WMLVJOLHPPRELB-UDWIEESQSA-N 0 0 399.428 3.784 50 30 GHEARN N#CN=C(Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000113481368 570268792 /nfs/dbraw/zinc/26/87/92/570268792.db2.gz XATYPCHNKATCBW-HNNXBMFYSA-N 0 0 384.848 3.654 50 30 GHEARN C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)NC(C)(C)C ZINC000015835342 570272466 /nfs/dbraw/zinc/27/24/66/570272466.db2.gz SKFNHMBUGMRJBV-UHFFFAOYSA-N 0 0 397.548 3.851 50 30 GHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000005868861 570274431 /nfs/dbraw/zinc/27/44/31/570274431.db2.gz KUMPHRVKEMJHFJ-HNNXBMFYSA-N 0 0 382.489 3.622 50 30 GHEARN COc1cc(/C=N/N=C/c2cc(Br)ccc2O)cc(OC)c1OC ZINC000002158904 570276657 /nfs/dbraw/zinc/27/66/57/570276657.db2.gz OCOZKUWISOZGCR-LQGKIZFRSA-N 0 0 393.237 3.634 50 30 GHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000005445270 570311845 /nfs/dbraw/zinc/31/18/45/570311845.db2.gz CGEGHJZXHUJTRX-NRFANRHFSA-N 0 0 399.450 3.931 50 30 GHEARN N#Cc1ccc(NC(=O)c2cccc(-n3cc(Br)cn3)c2)c(F)c1 ZINC000127751225 570329628 /nfs/dbraw/zinc/32/96/28/570329628.db2.gz SWQWOLTWCFHRSI-UHFFFAOYSA-N 0 0 385.196 3.898 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cccc(OC)c2OC)C1=O ZINC000007332288 570332724 /nfs/dbraw/zinc/33/27/24/570332724.db2.gz JYMWPAKFNLQSFH-LGMDPLHJSA-N 0 0 395.411 3.531 50 30 GHEARN N#Cc1cccc(C(=O)OCc2cc(=O)oc3cc(Br)ccc23)c1 ZINC000022556285 570347872 /nfs/dbraw/zinc/34/78/72/570347872.db2.gz SGIXCSFUJWODRI-UHFFFAOYSA-N 0 0 384.185 3.784 50 30 GHEARN CCOc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3)n2)cc1 ZINC000135730757 570385412 /nfs/dbraw/zinc/38/54/12/570385412.db2.gz KALKRUUKCNXWBC-GOSISDBHSA-N 0 0 395.419 3.712 50 30 GHEARN CCOC(=O)COc1ccc(C(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1 ZINC000032912821 570396524 /nfs/dbraw/zinc/39/65/24/570396524.db2.gz ZAUDNBGZPAFANG-WUXMJOGZSA-N 0 0 384.428 3.932 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc([N+](=O)[O-])cc2)C1=O ZINC000004846200 570411935 /nfs/dbraw/zinc/41/19/35/570411935.db2.gz SPMWZHUEFIOXMC-PTNGSMBKSA-N 0 0 382.397 3.748 50 30 GHEARN COc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1 ZINC000005094053 570415779 /nfs/dbraw/zinc/41/57/79/570415779.db2.gz NRVAHADERFUSBS-CQSZACIVSA-N 0 0 378.457 3.872 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccccc1I ZINC000004913071 570417509 /nfs/dbraw/zinc/41/75/09/570417509.db2.gz BYGHOEOCACOAIB-NSHDSACASA-N 0 0 395.240 3.538 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccccc1I ZINC000004913080 570417600 /nfs/dbraw/zinc/41/76/00/570417600.db2.gz BYGHOEOCACOAIB-LLVKDONJSA-N 0 0 395.240 3.538 50 30 GHEARN C#CCN(C[C@H]1CCCO1)C(=O)Nc1nnc([C@@H](CC)c2ccccc2)s1 ZINC000072270436 570434911 /nfs/dbraw/zinc/43/49/11/570434911.db2.gz RYBYZVOLGOGJAT-SJORKVTESA-N 0 0 384.505 3.726 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006564498 570478733 /nfs/dbraw/zinc/47/87/33/570478733.db2.gz NGLCOUMYXHNXEU-SFHVURJKSA-N 0 0 380.400 3.973 50 30 GHEARN N=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000004906319 570498935 /nfs/dbraw/zinc/49/89/35/570498935.db2.gz RYFHDUVOSILDDW-UHFFFAOYSA-N 0 0 389.411 3.981 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000005249770 570525451 /nfs/dbraw/zinc/52/54/51/570525451.db2.gz BXWUKKKMCNRUTI-OCKHKDLRSA-N 0 0 388.335 3.825 50 30 GHEARN Cc1nc2n(n1)[C@H](c1cccc([N+](=O)[O-])c1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000006661955 570525652 /nfs/dbraw/zinc/52/56/52/570525652.db2.gz ZTQFEBUPISPDCZ-BFUOFWGJSA-N 0 0 391.387 3.503 50 30 GHEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccncc1 ZINC000004331432 570575734 /nfs/dbraw/zinc/57/57/34/570575734.db2.gz VERFOJHXKWUGDK-CQSZACIVSA-N 0 0 381.505 3.766 50 30 GHEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@@H](c3ccccc3)NC(C)=C[C@]12C#N ZINC000005549994 570631367 /nfs/dbraw/zinc/63/13/67/570631367.db2.gz XJNIDPXCCOSCQA-QRQLOZEOSA-N 0 0 397.573 3.785 50 30 GHEARN N=C(NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000004601467 570654338 /nfs/dbraw/zinc/65/43/38/570654338.db2.gz HJWUAQNNFVSXBJ-UHFFFAOYSA-N 0 0 389.299 3.643 50 30 GHEARN Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCOCC4)o3)o2)cc1C ZINC000033027105 570662767 /nfs/dbraw/zinc/66/27/67/570662767.db2.gz CJBAJQWVROPCPK-UHFFFAOYSA-N 0 0 379.416 3.839 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)cc1Br ZINC000005629886 570676575 /nfs/dbraw/zinc/67/65/75/570676575.db2.gz ZNCDSGGFZZJTMR-UHFFFAOYSA-N 0 0 375.222 3.655 50 30 GHEARN CCN(CC)C(=O)c1ccc(NC(=O)CSc2nc(C)cc(C)c2C#N)cc1 ZINC000005643387 570679315 /nfs/dbraw/zinc/67/93/15/570679315.db2.gz IXBUMDRYQWPBDU-UHFFFAOYSA-N 0 0 396.516 3.783 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1 ZINC000006907407 570698321 /nfs/dbraw/zinc/69/83/21/570698321.db2.gz MRGVUTVQDYAMLZ-UHFFFAOYSA-N 0 0 399.541 3.964 50 30 GHEARN COc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc(OC)c1OC ZINC000006925034 570707308 /nfs/dbraw/zinc/70/73/08/570707308.db2.gz AWSCCZUMPONVFU-BOPFTXTBSA-N 0 0 384.457 3.912 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(F)cc1 ZINC000004736247 570729526 /nfs/dbraw/zinc/72/95/26/570729526.db2.gz MBDOXYPRFVPOHQ-UHFFFAOYSA-N 0 0 389.481 3.766 50 30 GHEARN N#Cc1c2c(sc1NC(=O)c1cc(-n3cnnc3)ccc1Cl)CCCC2 ZINC000001076478 570748847 /nfs/dbraw/zinc/74/88/47/570748847.db2.gz BUIROJFEMNRAKQ-UHFFFAOYSA-N 0 0 383.864 3.985 50 30 GHEARN C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000100975165 570784313 /nfs/dbraw/zinc/78/43/13/570784313.db2.gz FRTOGEQNVZUISY-YFUPBZDXSA-N 0 0 380.878 3.553 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005860772 570798228 /nfs/dbraw/zinc/79/82/28/570798228.db2.gz IKVYQRNKBQWKEF-OAHLLOKOSA-N 0 0 396.516 3.866 50 30 GHEARN CC(C)n1cc(C(=O)c2ccccc2OCc2ccc(C#N)cc2)cc(C#N)c1=O ZINC000005977402 570810602 /nfs/dbraw/zinc/81/06/02/570810602.db2.gz FWIMZVKHNATWOL-UHFFFAOYSA-N 0 0 397.434 3.983 50 30 GHEARN CCOC(=O)c1sc(N)c(C#N)c1COc1ccc(F)c2c1C(=O)C[C@H]2C ZINC000032789280 570814325 /nfs/dbraw/zinc/81/43/25/570814325.db2.gz SJEAUTPRRCDLPC-SECBINFHSA-N 0 0 388.420 3.787 50 30 GHEARN Cc1nc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)nn1-c1ccc(F)cc1 ZINC000012527937 570832208 /nfs/dbraw/zinc/83/22/08/570832208.db2.gz BDJWQMRSTOORDM-UHFFFAOYSA-N 0 0 397.413 3.762 50 30 GHEARN Cc1ccc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)o1 ZINC000007460342 570845990 /nfs/dbraw/zinc/84/59/90/570845990.db2.gz AHGXCWYPRFHCMM-UHFFFAOYSA-N 0 0 380.448 3.590 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1cccc([N+](=O)[O-])c1 ZINC000102476382 570848798 /nfs/dbraw/zinc/84/87/98/570848798.db2.gz KCHZETSJYCMBSR-XDHOZWIPSA-N 0 0 380.400 3.632 50 30 GHEARN COC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(C)c(C)c2)NC1=O ZINC000004723702 570862400 /nfs/dbraw/zinc/86/24/00/570862400.db2.gz JXSDESQBTXAGTE-WOJGMQOQSA-N 0 0 396.468 3.747 50 30 GHEARN CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=C1NC(C)(C)Cc2ccccc21 ZINC000103865012 570889877 /nfs/dbraw/zinc/88/98/77/570889877.db2.gz CWSYBCRTIUDMHO-VHEBQXMUSA-N 0 0 394.427 3.676 50 30 GHEARN COC(=O)c1c(/N=C/c2cc(Cl)cc(OC)c2O)sc2c1CCN(C)C2 ZINC000004739511 570953711 /nfs/dbraw/zinc/95/37/11/570953711.db2.gz MODUUXWGWRGVAL-DNTJNYDQSA-N 0 0 394.880 3.641 50 30 GHEARN CCOc1cccc2cc(C(N)=O)/c(=N/c3sc4c(c3C#N)CCCC4)oc21 ZINC000004744501 570959897 /nfs/dbraw/zinc/95/98/97/570959897.db2.gz WDNGPCUNDXXFQD-GFMRDNFCSA-N 0 0 393.468 3.975 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)N2[C@H](C)CCC[C@@H]2C)nnc1-c1ccncc1 ZINC000107551953 570974987 /nfs/dbraw/zinc/97/49/87/570974987.db2.gz ACIUEVLTFIKQLB-XHSDSOJGSA-N 0 0 385.537 3.796 50 30 GHEARN CCOc1ccccc1NC(=NCc1ccncc1)NC(=O)c1cccc(F)c1 ZINC000045939895 571001330 /nfs/dbraw/zinc/00/13/30/571001330.db2.gz KEZOALCUQIJKLC-UHFFFAOYSA-N 0 0 392.434 3.827 50 30 GHEARN N#Cc1c2c(sc1NC(=O)Cc1n[nH]c(=O)c3ccccc13)CCCCCC2 ZINC000084593223 571025717 /nfs/dbraw/zinc/02/57/17/571025717.db2.gz IYDCEYMOHHWGOR-UHFFFAOYSA-N 0 0 392.484 3.696 50 30 GHEARN N#Cc1c(COC(=O)[C@H]2CC(c3ccc(Cl)s3)=NO2)cn2ccccc12 ZINC000084606662 571026583 /nfs/dbraw/zinc/02/65/83/571026583.db2.gz OVNPWLBNPMBKEI-OAHLLOKOSA-N 0 0 385.832 3.762 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(OC(C)C)cc3)sc2C1 ZINC000004275225 571040839 /nfs/dbraw/zinc/04/08/39/571040839.db2.gz QMOKRAOJASIKSK-UHFFFAOYSA-N 0 0 383.473 3.564 50 30 GHEARN CCN(CC)C(=O)COc1ccc(C(C)N=Nc2ccccc2[N+](=O)[O-])cc1 ZINC000254692785 844252180 /nfs/dbraw/zinc/25/21/80/844252180.db2.gz YDLDYIMITZCDMM-UHFFFAOYSA-N 0 0 384.436 3.678 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H]2CCCC[C@]21c1ccccc1 ZINC000162740116 840300792 /nfs/dbraw/zinc/30/07/92/840300792.db2.gz DKGVHMTUMRTQKK-CYFREDJKSA-N 0 0 389.499 3.724 50 30 GHEARN C=CCc1c(C)nc2nc(SCC(=O)Nc3ccc(OCC)cc3)nn2c1C ZINC000003040496 862139575 /nfs/dbraw/zinc/13/95/75/862139575.db2.gz RUJLPNVMHHPOMS-UHFFFAOYSA-N 0 0 397.504 3.599 50 30 GHEARN COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N\c2ccc(C)c(C)c2)S1 ZINC000057999364 862311619 /nfs/dbraw/zinc/31/16/19/862311619.db2.gz IDSQYDJSSDZXIP-KHOFPDMRSA-N 0 0 397.500 3.902 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)CCC)nc2ccc(Cl)cc2c1=O ZINC000003369885 862368284 /nfs/dbraw/zinc/36/82/84/862368284.db2.gz MKEKNOBYGGHRQB-LBPRGKRZSA-N 0 0 379.913 3.633 50 30 GHEARN C=CCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000002308315 855187937 /nfs/dbraw/zinc/18/79/37/855187937.db2.gz DTVLYKIWEUSYLA-KRWDZBQOSA-N 0 0 379.508 3.658 50 30 GHEARN Cc1sc(Nc2nc3ccccc3nc2N2CCN(C)CC2)c(C#N)c1C ZINC000002344039 855254183 /nfs/dbraw/zinc/25/41/83/855254183.db2.gz GWJDBAMRQMLSOD-UHFFFAOYSA-N 0 0 378.505 3.675 50 30 GHEARN N#Cc1ccc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 ZINC000038335927 856100681 /nfs/dbraw/zinc/10/06/81/856100681.db2.gz GSHWWJJLYPQQOD-UHFFFAOYSA-N 0 0 380.801 3.948 50 30 GHEARN Cc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc43)CC2)cc1 ZINC000038654331 856229821 /nfs/dbraw/zinc/22/98/21/856229821.db2.gz HCOLDMXALBGGDY-UHFFFAOYSA-N 0 0 384.483 3.948 50 30 GHEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cccc(Cl)c1Cl ZINC000007942334 859450122 /nfs/dbraw/zinc/45/01/22/859450122.db2.gz AWOJJJAIOAUEGR-UHFFFAOYSA-N 0 0 392.286 3.761 50 30 GHEARN CN1CC[C@H](ON=C(Cc2nc3ccccc3n2C(F)F)c2ccccc2)C1=O ZINC000606443603 859836148 /nfs/dbraw/zinc/83/61/48/859836148.db2.gz PLNPBMPNIZJUSI-SFHVURJKSA-N 0 0 398.413 3.626 50 30 GHEARN Cc1cccc(Cl)c1S(=O)(=O)NC1(c2ccc(C#N)cc2)CCOCC1 ZINC000528552485 860438674 /nfs/dbraw/zinc/43/86/74/860438674.db2.gz LSQVBFUWTMJQSB-UHFFFAOYSA-N 0 0 390.892 3.504 50 30 GHEARN CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN1CCOCC1 ZINC000020057645 860475980 /nfs/dbraw/zinc/47/59/80/860475980.db2.gz KWEMNWZOOGFPLJ-UHFFFAOYSA-N 0 0 391.519 3.754 50 30 GHEARN COc1cccc(/C=C2\Oc3c(c(C)cc([O-])c3C[NH+]3CCCC3)C2=O)c1OC ZINC000020591381 860615262 /nfs/dbraw/zinc/61/52/62/860615262.db2.gz UKUUBVMJDVTPEY-UNOMPAQXSA-N 0 0 395.455 3.930 50 30 GHEARN C(=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Cc1ccccc1 ZINC000252641861 866992397 /nfs/dbraw/zinc/99/23/97/866992397.db2.gz ZHCCBUOEUSYRPQ-AWUAJJBPSA-N 0 0 391.523 3.963 50 30 GHEARN N#Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](CCOCC2CC2)CCO3)c1 ZINC000581810951 870042731 /nfs/dbraw/zinc/04/27/31/870042731.db2.gz IGNQONYDIWMHOC-GOSISDBHSA-N 0 0 382.504 3.776 50 30 GHEARN O=C1c2ccc(O)cc2O/C1=C\c1c(Br)cncc1Br ZINC000253427824 915997579 /nfs/dbraw/zinc/99/75/79/915997579.db2.gz OCGNPMRFFQUFSB-PQMHYQBVSA-N 0 0 397.022 3.928 50 30 GHEARN COc1cccc(C=NOCCOc2cccc(Br)c2)c1OC ZINC000254440542 916709687 /nfs/dbraw/zinc/70/96/87/916709687.db2.gz GJPWFVWZDRGBAZ-UHFFFAOYSA-N 0 0 380.238 3.896 50 30 GHEARN C=CCC(=O)N1CCC(Oc2cccc(C(=O)NCc3ccccc3)c2)CC1 ZINC000020454526 919639548 /nfs/dbraw/zinc/63/95/48/919639548.db2.gz GZGZVBJIKHWZES-UHFFFAOYSA-N 0 0 378.472 3.563 50 30 GHEARN CC1=CC(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C(C)C1=O ZINC000012561063 927135240 /nfs/dbraw/zinc/13/52/40/927135240.db2.gz RUAFNDYYSNQGJI-LNVKXUELSA-N 0 0 378.453 3.738 50 30 GHEARN CCc1cccc(CC)c1/N=C1\NC(=O)C(CC(=O)NCc2ccccc2)S1 ZINC000012995509 928417311 /nfs/dbraw/zinc/41/73/11/928417311.db2.gz MHNXHTCNCUCJEI-SFHVURJKSA-N 0 0 395.528 3.737 50 30 GHEARN Cc1c(Br)c2ccccc2n1CC(=O)NCC#Cc1ccccc1 ZINC000058382283 230941138 /nfs/dbraw/zinc/94/11/38/230941138.db2.gz PVEKUNQWNODDSG-UHFFFAOYSA-N 0 0 381.273 3.880 50 30 GHEARN Cc1nccc(C2CCN(C(=O)c3ccc(-c4cc(C#N)ccn4)cc3)CC2)n1 ZINC000426394562 231213497 /nfs/dbraw/zinc/21/34/97/231213497.db2.gz JJCCUFPBRKEZSR-UHFFFAOYSA-N 0 0 383.455 3.739 50 30 GHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@@H]1c1ccc(OC)cc1 ZINC000001079992 212215687 /nfs/dbraw/zinc/21/56/87/212215687.db2.gz RAJVALZDSQTAET-UZLBHIALSA-N 0 0 387.382 3.815 50 30 GHEARN O=c1c2cc(-c3ccccc3)sc2ncn1/N=C/c1ccc2c(c1)OCO2 ZINC000001036386 212208715 /nfs/dbraw/zinc/20/87/15/212208715.db2.gz XYFPJXMCRNEPTO-LSHDLFTRSA-N 0 0 375.409 3.736 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 ZINC000001009979 212204541 /nfs/dbraw/zinc/20/45/41/212204541.db2.gz BOMMLDDTLQFWKQ-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000009437963 212188203 /nfs/dbraw/zinc/18/82/03/212188203.db2.gz LRQFTQCVMLBVGU-UHFFFAOYSA-N 0 0 382.750 3.839 50 30 GHEARN COc1ccc(CCNc2oc(COc3ccc(OC)cc3)nc2C#N)cc1 ZINC000000730234 212179836 /nfs/dbraw/zinc/17/98/36/212179836.db2.gz ACERWBCTVWVUEW-UHFFFAOYSA-N 0 0 379.416 3.797 50 30 GHEARN CC(C)COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl ZINC000000664150 212171182 /nfs/dbraw/zinc/17/11/82/212171182.db2.gz UHQSQKBYUQRVCM-INIZCTEOSA-N 0 0 375.852 3.830 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(F)cccc1Cl ZINC000000625991 212165985 /nfs/dbraw/zinc/16/59/85/212165985.db2.gz NEOINAMIYIETSV-INIZCTEOSA-N 0 0 393.842 3.970 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(F)cccc1Cl ZINC000000625989 212165214 /nfs/dbraw/zinc/16/52/14/212165214.db2.gz NEOINAMIYIETSV-MRXNPFEDSA-N 0 0 393.842 3.970 50 30 GHEARN C=C(C)Cn1c(SCc2cccc(C(=O)OC)c2)nnc1-c1ccncc1 ZINC000156115818 212159795 /nfs/dbraw/zinc/15/97/95/212159795.db2.gz CQDNWVCDJDTQRZ-UHFFFAOYSA-N 0 0 380.473 3.995 50 30 GHEARN COc1ccc(O)c(C(=O)/C=C/c2cc(Br)cc3c2OCOC3)c1 ZINC000004338135 212146721 /nfs/dbraw/zinc/14/67/21/212146721.db2.gz MCIIFLNXHYXGJV-DUXPYHPUSA-N 0 0 391.217 3.926 50 30 biogenic GHEARN CCSC1(SCC)NC(=N)[C@]2(C#N)[C@H](c3ccccc3)NC(C)=C[C@]12C#N ZINC000169299464 212113388 /nfs/dbraw/zinc/11/33/88/212113388.db2.gz XJNIDPXCCOSCQA-UHOSZYNNSA-N 0 0 397.573 3.785 50 30 GHEARN C=CCn1c(N)c(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 ZINC000002421469 212102394 /nfs/dbraw/zinc/10/23/94/212102394.db2.gz LSBDJUFODUVOBF-UHFFFAOYSA-N 0 0 392.484 3.802 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(OC)c1 ZINC000001287873 212101646 /nfs/dbraw/zinc/10/16/46/212101646.db2.gz SLHDNIDGJASXKC-UHFFFAOYSA-N 0 0 397.456 3.526 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 ZINC000001004066 212099866 /nfs/dbraw/zinc/09/98/66/212099866.db2.gz YFKCQKVLXIQCGV-XNTDXEJSSA-N 0 0 382.485 3.701 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000012936777 212097630 /nfs/dbraw/zinc/09/76/30/212097630.db2.gz IZRIYRQKVPVBLJ-MRXNPFEDSA-N 0 0 389.908 3.510 50 30 GHEARN C=C(C)CSc1nnc2n1c1sc3c(c1c(=O)n2C)C[C@](C)(CC)OC3 ZINC000002295248 212101215 /nfs/dbraw/zinc/10/12/15/212101215.db2.gz NTICGVCKUQRSCL-SFHVURJKSA-N 0 0 390.534 3.552 50 30 GHEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1cccnc1 ZINC000008472374 212096086 /nfs/dbraw/zinc/09/60/86/212096086.db2.gz BGXKPOQMBQWMKU-GOSISDBHSA-N 0 0 391.500 3.638 50 30 GHEARN Cc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)c(C#N)cc1N(C)C ZINC000328594842 212082214 /nfs/dbraw/zinc/08/22/14/212082214.db2.gz DARRUHFPPQTXMD-UHFFFAOYSA-N 0 0 398.894 3.735 50 30 GHEARN C=CCN(C(=O)c1oc2c(cc(C)cc2Cl)c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000011933768 212077222 /nfs/dbraw/zinc/07/72/22/212077222.db2.gz FKZQJPNVSWBUCP-CYBMUJFWSA-N 0 0 381.881 3.518 50 30 GHEARN Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C#N)cc3)[nH]c(=O)c2c1C ZINC000005255000 220851442 /nfs/dbraw/zinc/85/14/42/220851442.db2.gz BGQGXLBIYTZBNB-GFCCVEGCSA-N 0 0 398.513 3.734 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000005737687 220896861 /nfs/dbraw/zinc/89/68/61/220896861.db2.gz ABUPVSYYNNGBPA-PBIWOFMWSA-N 0 0 392.528 3.815 50 30 GHEARN Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)oc3ccccc32)n1C ZINC000006589423 220943481 /nfs/dbraw/zinc/94/34/81/220943481.db2.gz JOFGAHWGYDOKEV-UHFFFAOYSA-N 0 0 393.428 3.732 50 30 GHEARN N#Cc1ccsc1NC(=O)COc1ccccc1C(=O)NCc1ccccc1 ZINC000008252959 221032828 /nfs/dbraw/zinc/03/28/28/221032828.db2.gz FQJPCAWLGNOHPN-UHFFFAOYSA-N 0 0 391.452 3.567 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1 ZINC000008913796 221062070 /nfs/dbraw/zinc/06/20/70/221062070.db2.gz MNZXBEFCQCTFRW-HXUWFJFHSA-N 0 0 395.455 3.537 50 30 GHEARN CCN1CCN(c2oc(-c3ccc(COc4ccccc4)o3)nc2C#N)CC1 ZINC000012418887 221191502 /nfs/dbraw/zinc/19/15/02/221191502.db2.gz WTRTZSCJYAGCQD-UHFFFAOYSA-N 0 0 378.432 3.527 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N(C)CC(=O)Nc1cc(C)ccc1C ZINC000012996697 221254069 /nfs/dbraw/zinc/25/40/69/221254069.db2.gz GOORPKNXQFVAHN-UHFFFAOYSA-N 0 0 390.443 3.578 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000013124235 221261949 /nfs/dbraw/zinc/26/19/49/221261949.db2.gz PUHUJTMHZPJZIM-FQEVSTJZSA-N 0 0 386.407 3.873 50 30 GHEARN COc1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CCC3)c(OC)c1 ZINC000013726292 221285738 /nfs/dbraw/zinc/28/57/38/221285738.db2.gz UDVQQIJCINDLER-UHFFFAOYSA-N 0 0 395.459 3.600 50 30 GHEARN COc1ccccc1NC(=S)N[C@H](C)[C@@H](c1cccs1)N1CCOCC1 ZINC000013878791 221293366 /nfs/dbraw/zinc/29/33/66/221293366.db2.gz GNMFRKIFUKWMBP-KDOFPFPSSA-N 0 0 391.562 3.916 50 30 GHEARN CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1 ZINC000014693144 221314558 /nfs/dbraw/zinc/31/45/58/221314558.db2.gz DOUKEKLEUAGITQ-OCYPSCKBSA-N 0 0 389.879 3.873 50 30 biogenic,in-vitro GHEARN O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3ncnn3[C@H](c3cccnc3)C12 ZINC000018219450 221389625 /nfs/dbraw/zinc/38/96/25/221389625.db2.gz YUDHMRPYNIRIDX-AUUYWEPGSA-N 0 0 377.835 3.742 50 30 GHEARN O=C1C=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2cc3ccccc3cc21 ZINC000020150228 221475231 /nfs/dbraw/zinc/47/52/31/221475231.db2.gz HUUHMFPCOZIJNC-UHFFFAOYSA-N 0 0 382.463 3.921 50 30 GHEARN N#Cc1cccnc1N1CCC[C@@H](C(=O)Nc2ccccc2Oc2cccnc2)C1 ZINC000095529693 136181706 /nfs/dbraw/zinc/18/17/06/136181706.db2.gz GICDENPKEGOHCA-GOSISDBHSA-N 0 0 399.454 3.996 50 30 GHEARN CNC(=O)c1ccc(CN(C)c2cc(C)c(C#N)c3nc4ccccc4n32)cc1 ZINC000025251902 221627888 /nfs/dbraw/zinc/62/78/88/221627888.db2.gz NZJSLAMGKZNFGR-UHFFFAOYSA-N 0 0 383.455 3.664 50 30 GHEARN CC(C)N(Cc1cnn(C)c1)C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000056026712 222023662 /nfs/dbraw/zinc/02/36/62/222023662.db2.gz LINJPMNCZVPQTR-UHFFFAOYSA-N 0 0 378.432 3.515 50 30 GHEARN COc1cccc(-c2nc(C3CCN(C(=O)c4cccc(C#N)c4)CC3)no2)c1 ZINC000065076869 222099557 /nfs/dbraw/zinc/09/95/57/222099557.db2.gz OITWIXNKLHHGBR-UHFFFAOYSA-N 0 0 388.427 3.637 50 30 GHEARN N#Cc1cccc(Cn2nc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)c1 ZINC000065197363 222110180 /nfs/dbraw/zinc/11/01/80/222110180.db2.gz ATNGOOUMDZQZTR-UHFFFAOYSA-N 0 0 389.802 3.534 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100895759 222465591 /nfs/dbraw/zinc/46/55/91/222465591.db2.gz KKTQAABOIMOUDK-RTEPIGOCSA-N 0 0 390.511 3.595 50 30 GHEARN Cc1ccc(C[C@@H](C#N)Sc2nnc([C@@H]3COc4ccccc4O3)n2C)cc1 ZINC000006589283 534110589 /nfs/dbraw/zinc/11/05/89/534110589.db2.gz IRBADADCQQYSON-LPHOPBHVSA-N 0 0 392.484 3.863 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100910070 518340436 /nfs/dbraw/zinc/34/04/36/518340436.db2.gz XYNLWRILAXGORB-ICFOKQHNSA-N 0 0 377.834 3.700 50 30 GHEARN C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccncc3)c(=O)oc2c1C ZINC000006624107 518615202 /nfs/dbraw/zinc/61/52/02/518615202.db2.gz UMJHCYWUELGMMJ-UHFFFAOYSA-N 0 0 392.455 3.619 50 30 biogenic GHEARN C=CCCC(=O)N(Cc1cccnc1)Cc1ccc(O[C@H]2CCOC2)c(OC)c1 ZINC000015007050 518692739 /nfs/dbraw/zinc/69/27/39/518692739.db2.gz MORVBQUUCZEGPN-FQEVSTJZSA-N 0 0 396.487 3.753 50 30 GHEARN C=CCNC(=O)[C@@H]1C[C@@H](c2ccc(F)c(C)c2)CN(C(=O)c2ccccc2)C1 ZINC000034715488 518921209 /nfs/dbraw/zinc/92/12/09/518921209.db2.gz ZNUBMCDTVMBSHB-WOJBJXKFSA-N 0 0 380.463 3.682 50 30 GHEARN C=CCSc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 ZINC000007709670 519080286 /nfs/dbraw/zinc/08/02/86/519080286.db2.gz DSLKQFRHYVDTRT-UHFFFAOYSA-N 0 0 392.502 3.733 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(OC)c(OC)c1 ZINC000100909667 519261320 /nfs/dbraw/zinc/26/13/20/519261320.db2.gz OYHVJPUQNULOQE-MRCUWXFGSA-N 0 0 384.457 3.656 50 30 GHEARN C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100909655 519261636 /nfs/dbraw/zinc/26/16/36/519261636.db2.gz WKAFTHKMVJFUOR-ZCXUNETKSA-N 0 0 389.458 3.998 50 30 GHEARN CC(=O)Nc1ccc(NCC(=O)Nc2ccc(CC#N)cc2)c(C(F)(F)F)c1 ZINC000029902780 519726554 /nfs/dbraw/zinc/72/65/54/519726554.db2.gz YPQBDCKFZKXWSK-UHFFFAOYSA-N 0 0 390.365 3.780 50 30 GHEARN CC(C)c1ccc(Nc2nnc(SCC(=O)N(C)CCC#N)s2)cc1 ZINC000006650364 519837814 /nfs/dbraw/zinc/83/78/14/519837814.db2.gz OOARKTNPURWWSW-UHFFFAOYSA-N 0 0 375.523 3.869 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000007332294 520536695 /nfs/dbraw/zinc/53/66/95/520536695.db2.gz AIDDYQIJZQNJSQ-AQTBWJFISA-N 0 0 395.411 3.531 50 30 GHEARN CCOC(=O)N1C/C(=C/c2ccc(C#N)cc2)C(=O)/C(=C\c2ccc(C#N)cc2)C1 ZINC000096766682 520922019 /nfs/dbraw/zinc/92/20/19/520922019.db2.gz AJWCEKZNIADKOZ-IINORCHSSA-N 0 0 397.434 3.938 50 30 GHEARN CCOc1ccc2c(c1)O/C(=C\c1ccccc1OC(=O)N1CCOCC1)C2=O ZINC000004478791 521292925 /nfs/dbraw/zinc/29/29/25/521292925.db2.gz RBCZIXQYJKEDSU-MOSHPQCFSA-N 0 0 395.411 3.533 50 30 GHEARN CCN=C(Nc1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000005715747 521508523 /nfs/dbraw/zinc/50/85/23/521508523.db2.gz VPJNIMIWYUGVFS-INIZCTEOSA-N 0 0 389.427 3.627 50 30 GHEARN COc1cc(CN=Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)ccc1O ZINC000013656183 521987317 /nfs/dbraw/zinc/98/73/17/521987317.db2.gz NOPSQMHJHUYRKN-SRZZPIQSSA-N 0 0 396.472 3.659 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)COc3ccccc3)c2)c1 ZINC000013004807 522191833 /nfs/dbraw/zinc/19/18/33/522191833.db2.gz GCOGVCBKBIKPNH-UHFFFAOYSA-N 0 0 385.419 3.891 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc(OC)c1 ZINC000019856880 522883662 /nfs/dbraw/zinc/88/36/62/522883662.db2.gz BIWIUQSKGJADSR-BTYIYWSLSA-N 0 0 393.439 3.823 50 30 GHEARN COC(=O)CCn1nc(C)c(/C=C\C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1C ZINC000097298168 523129805 /nfs/dbraw/zinc/12/98/05/523129805.db2.gz LYOAQYLHTIUKNM-ALCCZGGFSA-N 0 0 391.811 3.521 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102798580 523271589 /nfs/dbraw/zinc/27/15/89/523271589.db2.gz XOYOQMQZCWWGJI-NHFXJNLRSA-N 0 0 379.456 3.762 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1 ZINC000102878947 523378973 /nfs/dbraw/zinc/37/89/73/523378973.db2.gz PBXFQXYMXHPNJG-WOOAAIBNSA-N 0 0 390.395 3.618 50 30 GHEARN COc1ccc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC(F)F ZINC000007333705 523403564 /nfs/dbraw/zinc/40/35/64/523403564.db2.gz DHKLCNLIEPSONG-GORDUTHDSA-N 0 0 375.327 3.524 50 30 GHEARN CN(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O ZINC000038308256 523968202 /nfs/dbraw/zinc/96/82/02/523968202.db2.gz KXFAAOZZTPTLLD-YBEGLDIGSA-N 0 0 389.238 3.875 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 ZINC000007712957 523994220 /nfs/dbraw/zinc/99/42/20/523994220.db2.gz XTLARJACLSNDCG-BQYQJAHWSA-N 0 0 394.290 3.874 50 30 GHEARN COc1cccc([C@@H]2CC(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2)c1 ZINC000100152160 524114867 /nfs/dbraw/zinc/11/48/67/524114867.db2.gz RMNNNHMQGOFWKL-SFHVURJKSA-N 0 0 381.472 3.875 50 30 GHEARN COc1cccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1 ZINC000054668289 524176736 /nfs/dbraw/zinc/17/67/36/524176736.db2.gz UXHWDCYCADYWHK-HXUWFJFHSA-N 0 0 381.451 3.918 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)COc1ccc([N+](=O)[O-])cc1Cl ZINC000005118572 524530130 /nfs/dbraw/zinc/53/01/30/524530130.db2.gz VPSKTZXNXSBXRY-UHFFFAOYSA-N 0 0 389.795 3.582 50 30 GHEARN COc1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O ZINC000100812918 524632962 /nfs/dbraw/zinc/63/29/62/524632962.db2.gz BWDYHTFQAJCLLR-UHFFFAOYSA-N 0 0 396.406 3.800 50 30 GHEARN Cc1ccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s2)cc1 ZINC000002617648 525329532 /nfs/dbraw/zinc/32/95/32/525329532.db2.gz YZAKZROGQWXAPN-KRWDZBQOSA-N 0 0 375.523 3.737 50 30 GHEARN COc1cccc(/C=C2/CCc3c2nc2ccccc2c3C(=O)NCC#N)c1OC ZINC000225525473 525764883 /nfs/dbraw/zinc/76/48/83/525764883.db2.gz VCRULFOVAHNPBI-PFONDFGASA-N 0 0 399.450 3.992 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000102641871 525983288 /nfs/dbraw/zinc/98/32/88/525983288.db2.gz VMZFGBJOFWJYEB-QVRGASTFSA-N 0 0 383.469 3.657 50 30 GHEARN CSc1nc2n(n1)[C@H](c1ccc(Br)cc1)C1C(=O)CCCC1=N2 ZINC000020092760 526217803 /nfs/dbraw/zinc/21/78/03/526217803.db2.gz FRPQBLDATCDOQB-CQSZACIVSA-N 0 0 391.294 3.785 50 30 GHEARN COc1cccc(OC)c1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000096456561 526218581 /nfs/dbraw/zinc/21/85/81/526218581.db2.gz GJHCQBMKUUEVIG-DEDYPNTBSA-N 0 0 395.455 3.741 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000005595946 526268612 /nfs/dbraw/zinc/26/86/12/526268612.db2.gz NZPFOQTZNTXTRP-HNAYVOBHSA-N 0 0 399.393 3.722 50 30 GHEARN C#CCOc1ccc(Br)cc1/C=N/NC(=S)Nc1ccccc1 ZINC000043761075 527094172 /nfs/dbraw/zinc/09/41/72/527094172.db2.gz BPLWEWVTKSIHII-XDHOZWIPSA-N 0 0 388.290 3.782 50 30 GHEARN O=C1NC(=NN=Cc2cccc([N+](=O)[O-])c2)SC1Cc1ccccc1[N+](=O)[O-] ZINC000009359395 527385356 /nfs/dbraw/zinc/38/53/56/527385356.db2.gz PKGFZIGMOSHTTC-BFERYNQYSA-N 0 0 399.388 3.508 50 30 GHEARN Cn1ncc(/N=C/c2ccc(Br)s2)c1C(=O)NCc1ccco1 ZINC000002798235 527563849 /nfs/dbraw/zinc/56/38/49/527563849.db2.gz CURJVTNDMNRHGK-CAOOACKPSA-N 0 0 393.266 3.518 50 30 GHEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000001138453 527639140 /nfs/dbraw/zinc/63/91/40/527639140.db2.gz XFVMDAOEMXWNEV-JHUUHBRDSA-N 0 0 387.435 3.729 50 30 GHEARN CC1(C)Cc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)CO1 ZINC000005345486 527772377 /nfs/dbraw/zinc/77/23/77/527772377.db2.gz GQTICRMQRJDCOA-LSFURLLWSA-N 0 0 393.472 3.741 50 30 GHEARN Cc1ccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2ccccn2)cc1 ZINC000046125762 570209900 /nfs/dbraw/zinc/20/99/00/570209900.db2.gz WLXPSTNEWMIENC-UHFFFAOYSA-N 0 0 388.427 3.517 50 30 GHEARN CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000019761562 570216927 /nfs/dbraw/zinc/21/69/27/570216927.db2.gz YLJRBQBIFBEZFN-JLTOFOAXSA-N 0 0 385.435 3.516 50 30 GHEARN C=CCn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1ccncc1 ZINC000010007709 570228451 /nfs/dbraw/zinc/22/84/51/570228451.db2.gz XULMWDQIRXMKPO-UHFFFAOYSA-N 0 0 389.484 3.993 50 30 GHEARN O=C1N/C(=N/N=C/c2ccncc2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000006058600 570231266 /nfs/dbraw/zinc/23/12/66/570231266.db2.gz GVWFQBZNUXXIBI-MNUWJXFPSA-N 0 0 392.456 3.561 50 30 GHEARN C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O ZINC000012343732 570236679 /nfs/dbraw/zinc/23/66/79/570236679.db2.gz NOKVFVFLAVUCJP-ATVHPVEESA-N 0 0 396.830 3.567 50 30 GHEARN C=CCN1C(=O)[C@@](O)(CC(=O)c2cccs2)c2cc(Br)ccc21 ZINC000002493114 570253414 /nfs/dbraw/zinc/25/34/14/570253414.db2.gz OYGQPQVEAMHTJJ-QGZVFWFLSA-N 0 0 392.274 3.504 50 30 GHEARN CCc1c(C)sc(NC(=O)c2cnn3cc(Br)cnc23)c1C#N ZINC000004820643 570259008 /nfs/dbraw/zinc/25/90/08/570259008.db2.gz GAMJKVKQDVDYAO-UHFFFAOYSA-N 0 0 390.266 3.548 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 ZINC000002055431 570272849 /nfs/dbraw/zinc/27/28/49/570272849.db2.gz NVKKDZYCXKEHGI-IBGZPJMESA-N 0 0 389.879 3.888 50 30 GHEARN COc1ccc(Br)cc1/C=N/NC(=S)Nc1ccc(F)cc1 ZINC000002506401 570288793 /nfs/dbraw/zinc/28/87/93/570288793.db2.gz KPIGEEWLWQPOBQ-GIJQJNRQSA-N 0 0 382.258 3.917 50 30 GHEARN O=C1c2ccccc2C(=O)C1=CNc1ccc(I)cc1 ZINC000002582205 570291565 /nfs/dbraw/zinc/29/15/65/570291565.db2.gz LNKMXWKAWDUXRP-UHFFFAOYSA-N 0 0 375.165 3.666 50 30 GHEARN C=CCNC(=S)N/N=C/c1ccc(OC(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000002702074 570295729 /nfs/dbraw/zinc/29/57/29/570295729.db2.gz YKVAGJHKALBCKY-HGQGUNNCSA-N 0 0 399.903 3.943 50 30 GHEARN C=CCN(C(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1)c1nc2c(s1)CCCC2 ZINC000012929700 570298767 /nfs/dbraw/zinc/29/87/67/570298767.db2.gz XZTGUAGAFWZZTL-HNNXBMFYSA-N 0 0 399.516 3.686 50 30 GHEARN C=CCN(c1ccccc1)S(=O)(=O)c1c(F)c(F)c(OC)c(F)c1F ZINC000024969164 570304162 /nfs/dbraw/zinc/30/41/62/570304162.db2.gz BZAGBNDRMJFGCB-UHFFFAOYSA-N 0 0 375.343 3.633 50 30 GHEARN CCCc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(CCCC#N)C2=O)cc1 ZINC000002880650 570315571 /nfs/dbraw/zinc/31/55/71/570315571.db2.gz XHLMYWYBWPRKLG-HSZRJFAPSA-N 0 0 376.456 3.750 50 30 GHEARN N#Cc1ccccc1OCC(=O)OCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000006226870 570344172 /nfs/dbraw/zinc/34/41/72/570344172.db2.gz YYKBDXUCOWJFQX-UHFFFAOYSA-N 0 0 398.503 3.974 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 ZINC000004061014 570356164 /nfs/dbraw/zinc/35/61/64/570356164.db2.gz ADXRSXASQOCZDF-HXUWFJFHSA-N 0 0 383.488 3.789 50 30 GHEARN O=C1CCCC(=O)C1=NNc1cc(C(F)(F)F)ccc1OCC(F)(F)F ZINC000004390300 570372999 /nfs/dbraw/zinc/37/29/99/570372999.db2.gz DBMINRRWZGUOKN-UHFFFAOYSA-N 0 0 382.260 3.737 50 30 GHEARN Cc1cc(C(=O)ONC(=N)c2c(C)onc2-c2c(Cl)cccc2Cl)no1 ZINC000004394760 570373469 /nfs/dbraw/zinc/37/34/69/570373469.db2.gz RFZBFGGFLPMPHL-UHFFFAOYSA-N 0 0 395.202 3.731 50 30 GHEARN O=C(CCC(=O)c1ccccc1)NCC#CCOc1cccc(C(F)(F)F)c1 ZINC000090610446 570385960 /nfs/dbraw/zinc/38/59/60/570385960.db2.gz UWXPPBUVAHMIDG-UHFFFAOYSA-N 0 0 389.373 3.867 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000004906569 570416774 /nfs/dbraw/zinc/41/67/74/570416774.db2.gz FGDSIKNQHHPPNV-HXUWFJFHSA-N 0 0 386.407 3.873 50 30 GHEARN COc1ccc(C[C@@H]2S/C(=N/N=C(\C)c3ccc(Cl)cc3)NC2=O)cc1 ZINC000005214336 570431483 /nfs/dbraw/zinc/43/14/83/570431483.db2.gz ZDVUJQLOGKMRJM-QQZPLFJDSA-N 0 0 387.892 3.903 50 30 GHEARN CCCn1cnnc1[C@H](C)NC(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 ZINC000584884624 570440348 /nfs/dbraw/zinc/44/03/48/570440348.db2.gz WFPHHMRJYYDDLD-INIZCTEOSA-N 0 0 388.475 3.730 50 30 GHEARN CC(=O)O[C@H]1CC[C@H]2[C@H]3C(=O)C=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000254129579 570446069 /nfs/dbraw/zinc/44/60/69/570446069.db2.gz UCLVTARKINLGLA-PRZIMVISSA-N 0 0 388.504 3.992 50 30 GHEARN O=[N+]([O-])c1cc(C=NN2C(=S)N=NC2COc2ccccc2)ccc1Cl ZINC000006061720 570465256 /nfs/dbraw/zinc/46/52/56/570465256.db2.gz PPBZMOJWGRSPHC-GIJQJNRQSA-N 0 0 389.824 3.590 50 30 GHEARN COc1cccc(C=Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1O ZINC000252460938 570474038 /nfs/dbraw/zinc/47/40/38/570474038.db2.gz JIDLGIZOCIHMDK-UHFFFAOYSA-N 0 0 388.489 3.716 50 30 GHEARN Cc1ccc(C[C@H](C#N)Sc2nnc([C@H]3COc4ccccc4O3)n2C)cc1 ZINC000006589286 570485604 /nfs/dbraw/zinc/48/56/04/570485604.db2.gz IRBADADCQQYSON-VQIMIIECSA-N 0 0 392.484 3.863 50 30 GHEARN Cc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3c4ccccc4NC3=O)S2)cc1 ZINC000004832619 570540715 /nfs/dbraw/zinc/54/07/15/570540715.db2.gz GDDAXJMPAPUCIR-PFONDFGASA-N 0 0 399.453 3.756 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008995527 570546056 /nfs/dbraw/zinc/54/60/56/570546056.db2.gz MLCGJDGZXXPGHY-GOSISDBHSA-N 0 0 390.395 3.726 50 30 GHEARN CSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)CCCC1=N2 ZINC000006738216 570562606 /nfs/dbraw/zinc/56/26/06/570562606.db2.gz HKLNNDUUUUCZEE-CQSZACIVSA-N 0 0 391.294 3.785 50 30 GHEARN O=C(c1ccco1)N1CCC2(CC1)Nc1cccnc1NC2=NC1CCCC1 ZINC000096309710 570616445 /nfs/dbraw/zinc/61/64/45/570616445.db2.gz MLACBIRMWQXLDX-UHFFFAOYSA-N 0 0 379.464 3.528 50 30 GHEARN C=CCNC(=O)c1cc(COc2ccc(NC(=O)c3ccc(F)cc3)cc2)on1 ZINC000065027092 570649875 /nfs/dbraw/zinc/64/98/75/570649875.db2.gz IHGYWCQVSBQDSV-UHFFFAOYSA-N 0 0 395.390 3.561 50 30 GHEARN O=C1N/C(=N\N=C\c2ccco2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005649631 570679655 /nfs/dbraw/zinc/67/96/55/570679655.db2.gz VYGYEEQIPVFYID-VDLQQMNMSA-N 0 0 381.429 3.759 50 30 GHEARN COc1cc(Br)cc(CN=NC(=S)Nc2ccccc2)c1O ZINC000005798325 570692506 /nfs/dbraw/zinc/69/25/06/570692506.db2.gz DYJYZJWQAJGFTB-RQZCQDPDSA-N 0 0 380.267 3.895 50 30 GHEARN COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000005800507 570693447 /nfs/dbraw/zinc/69/34/47/570693447.db2.gz DTUAIIPCDIPXOQ-LJQANCHMSA-N 0 0 390.395 3.775 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)c1 ZINC000005800500 570693716 /nfs/dbraw/zinc/69/37/16/570693716.db2.gz HOBWIUAGGXDUHQ-LJQANCHMSA-N 0 0 390.395 3.775 50 30 GHEARN N#Cc1ccc(OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000025282952 570745325 /nfs/dbraw/zinc/74/53/25/570745325.db2.gz DLCYEMOZTRTMCM-UHFFFAOYSA-N 0 0 375.350 3.794 50 30 GHEARN Cc1cc(C)c(C#N)c(SCCS(=O)(=O)c2nc3ccccc3s2)n1 ZINC000001145961 570754990 /nfs/dbraw/zinc/75/49/90/570754990.db2.gz XMKRPODAKCRUFA-UHFFFAOYSA-N 0 0 389.527 3.746 50 30 GHEARN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005860783 570798038 /nfs/dbraw/zinc/79/80/38/570798038.db2.gz KUXFIAMHVIWREK-OAHLLOKOSA-N 0 0 396.516 3.866 50 30 GHEARN CCOc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccccc1 ZINC000005673259 570798709 /nfs/dbraw/zinc/79/87/09/570798709.db2.gz FYQXFISSEGHYJI-FSJBWODESA-N 0 0 386.839 3.670 50 30 GHEARN N#Cc1ccc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)cc1Cl ZINC000022192420 570801080 /nfs/dbraw/zinc/80/10/80/570801080.db2.gz HUCFGIWIKFLURK-UHFFFAOYSA-N 0 0 389.761 3.561 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000005923909 570804460 /nfs/dbraw/zinc/80/44/60/570804460.db2.gz BSUHBANPVPNETD-INIZCTEOSA-N 0 0 397.500 3.845 50 30 GHEARN C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000101219173 570818077 /nfs/dbraw/zinc/81/80/77/570818077.db2.gz FHBKSFJVKQCKMQ-NRTINQSCSA-N 0 0 386.498 3.542 50 30 GHEARN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)C1CC1 ZINC000004677153 570823128 /nfs/dbraw/zinc/82/31/28/570823128.db2.gz YRVXRHUPNZTFTN-NSHDSACASA-N 0 0 378.288 3.552 50 30 GHEARN C[C@H](NS(=O)(=O)Cc1ccc(C#N)cc1F)c1ccccc1Br ZINC000097104228 570894066 /nfs/dbraw/zinc/89/40/66/570894066.db2.gz INZCDAIEZJNAIZ-NSHDSACASA-N 0 0 397.269 3.640 50 30 GHEARN COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003372206 570934764 /nfs/dbraw/zinc/93/47/64/570934764.db2.gz DWYOMTVECNLOTD-UHFFFAOYSA-N 0 0 391.387 3.633 50 30 GHEARN C[C@H](C#N)CN(C)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000032927624 570938995 /nfs/dbraw/zinc/93/89/95/570938995.db2.gz FJCQHCNDBAHAMF-SSDOTTSWSA-N 0 0 386.098 3.536 50 30 GHEARN C=CCN(C(=O)c1csc(-c2cnn(C)c2)n1)c1nc2c(s1)CCCC2 ZINC000044869560 570978822 /nfs/dbraw/zinc/97/88/22/570978822.db2.gz OPSAVVGTIHKPSO-UHFFFAOYSA-N 0 0 385.518 3.712 50 30 GHEARN N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000252515848 570983262 /nfs/dbraw/zinc/98/32/62/570983262.db2.gz OAQPGSCFDRDJSZ-XGXHKWSGSA-N 0 0 398.466 3.603 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)c1ccc(OCc2cccnc2)c(OCC)c1 ZINC000058007893 570983653 /nfs/dbraw/zinc/98/36/53/570983653.db2.gz VJKWWLQNRKGSGR-UHFFFAOYSA-N 0 0 390.439 3.928 50 30 GHEARN CCCOc1ccc(C=NNS(=O)(=O)c2ccccc2)c(OCCC)c1 ZINC000252599244 571004841 /nfs/dbraw/zinc/00/48/41/571004841.db2.gz DHJFPVZUOXIDRF-UHFFFAOYSA-N 0 0 376.478 3.577 50 30 GHEARN CCCOC(=N/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)SC ZINC000254807655 844264499 /nfs/dbraw/zinc/26/44/99/844264499.db2.gz AISUBTGZMCSDFD-CWJUQURHSA-N 0 0 376.503 3.968 50 30 GHEARN C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)C(C)C)n1C ZINC000015067154 841889670 /nfs/dbraw/zinc/88/96/70/841889670.db2.gz AVBXHAXSBGLPQO-HNNXBMFYSA-N 0 0 378.929 3.716 50 30 GHEARN CC(C)(C)OC(=O)[C@@H]1[C@H](c2cccnc2)C(C#N)(C#N)[C@@H]2C=Cc3ccccc3N21 ZINC000230222446 862194543 /nfs/dbraw/zinc/19/45/43/862194543.db2.gz CAOIZBKAXGNOGO-ACRUOGEOSA-N 0 0 398.466 3.825 50 30 GHEARN C[C@H](C#N)Sc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 ZINC000003447684 862420307 /nfs/dbraw/zinc/42/03/07/862420307.db2.gz FKPZQBBDPUCXLY-SNVBAGLBSA-N 0 0 390.262 3.804 50 30 GHEARN COc1ccc(O)c(C=Nn2cnc3scc(-c4cccs4)c3c2=O)c1 ZINC000254627562 853521585 /nfs/dbraw/zinc/52/15/85/853521585.db2.gz QSDLLPSFWPWFBV-UHFFFAOYSA-N 0 0 383.454 3.783 50 30 GHEARN CC(C)c1cccc(N2C[C@H](C(=O)N[C@@H](C)c3ccc(C#N)cc3)CC2=O)c1 ZINC000031432985 862577922 /nfs/dbraw/zinc/57/79/22/862577922.db2.gz OCMHMQQOXNNAKB-OXJNMPFZSA-N 0 0 375.472 3.912 50 30 GHEARN CC(C)c1cccc(N2C[C@@H](C(=O)N[C@@H](C)c3ccc(C#N)cc3)CC2=O)c1 ZINC000031432983 862578253 /nfs/dbraw/zinc/57/82/53/862578253.db2.gz OCMHMQQOXNNAKB-JXFKEZNVSA-N 0 0 375.472 3.912 50 30 GHEARN CCOC(=O)NC(=O)CSc1nc(C(C)(C)C)cc(C(F)(F)F)c1C#N ZINC000002326217 855232572 /nfs/dbraw/zinc/23/25/72/855232572.db2.gz ZRDBBVWFZOBZFK-UHFFFAOYSA-N 0 0 389.399 3.634 50 30 GHEARN C=CCN(CC=C)C(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 ZINC000007440926 856634786 /nfs/dbraw/zinc/63/47/86/856634786.db2.gz OJTGDHZFHPDNPC-UHFFFAOYSA-N 0 0 376.412 3.852 50 30 GHEARN COc1cc(C#N)ccc1OCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 ZINC000040128524 856673006 /nfs/dbraw/zinc/67/30/06/856673006.db2.gz CMMYCIDLWGOOOH-UHFFFAOYSA-N 0 0 393.395 3.746 50 30 GHEARN CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 ZINC000009110130 856793690 /nfs/dbraw/zinc/79/36/90/856793690.db2.gz JWPXIVWVMGMUSJ-HKUYNNGSSA-N 0 0 388.467 3.724 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccccc2C1=O ZINC000007980431 862960558 /nfs/dbraw/zinc/96/05/58/862960558.db2.gz GIKKEJNGVCKYGH-UHFFFAOYSA-N 0 0 388.876 3.602 50 30 GHEARN CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc21 ZINC000002397422 858071762 /nfs/dbraw/zinc/07/17/62/858071762.db2.gz DZRXAOCMVQHUMI-JHAVZTMOSA-N 0 0 392.488 3.639 50 30 GHEARN Cc1cc(C)n(-c2ccc(NC(=O)C(=O)/C=C\c3ccc(F)cc3)cc2F)n1 ZINC000606443956 859836421 /nfs/dbraw/zinc/83/64/21/859836421.db2.gz OVHDPQIKQGIFPA-YHYXMXQVSA-N 0 0 381.382 3.988 50 30 GHEARN COC(=O)NCCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1 ZINC000328589881 860175442 /nfs/dbraw/zinc/17/54/42/860175442.db2.gz KFCHOXMMCAWMNR-UHFFFAOYSA-N 0 0 399.270 3.896 50 30 GHEARN N#C[C@@]1(C(=O)N[C@@H]2COc3cc(F)c(Br)cc32)CC12CCCC2 ZINC000333455884 860863681 /nfs/dbraw/zinc/86/36/81/860863681.db2.gz SRIVXDUVJFQWDH-CXAGYDPISA-N 0 0 379.229 3.612 50 30 GHEARN CC(C)CN(CC(C)C)C(=O)CON=Cc1ccc(Oc2ncccn2)cc1 ZINC000263629495 871222329 /nfs/dbraw/zinc/22/23/29/871222329.db2.gz PHHVJGQDTOMEOK-UHFFFAOYSA-N 0 0 384.480 3.760 50 30 GHEARN Cc1ccc(C)c(S(=O)(=O)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1 ZINC000254379240 916586238 /nfs/dbraw/zinc/58/62/38/916586238.db2.gz NNYHIBAPASBAAT-UHFFFAOYSA-N 0 0 399.428 3.784 50 30 GHEARN Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NN1C(=O)c2ccccc2C1=O ZINC000254524407 916797603 /nfs/dbraw/zinc/79/76/03/916797603.db2.gz PINCXRYADOKFKF-UHFFFAOYSA-N 0 0 382.782 3.603 50 30 GHEARN O=c1c2ccccc2ncn1N=Cc1cn(-c2ccccc2)nc1-c1cccnc1 ZINC000254798981 917018345 /nfs/dbraw/zinc/01/83/45/917018345.db2.gz QLQLXUHHLZSZFM-UHFFFAOYSA-N 0 0 392.422 3.526 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1C)C(C)=O ZINC000036122136 934711940 /nfs/dbraw/zinc/71/19/40/934711940.db2.gz ZXDLKHNKBZCALJ-LJQANCHMSA-N 0 0 398.528 3.596 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@H](c3ccc(O)cc3)C12 ZINC000012409604 230879266 /nfs/dbraw/zinc/87/92/66/230879266.db2.gz DIEFAULJNDTFRJ-PIGZYNQJSA-N 0 0 380.429 3.816 50 30 GHEARN Cc1nnc([C@H]2CCCN2C(=O)c2cccc(COc3cccc(C#N)c3)c2)o1 ZINC000089736269 230956931 /nfs/dbraw/zinc/95/69/31/230956931.db2.gz QREXSSUZGFPRFT-HXUWFJFHSA-N 0 0 388.427 3.806 50 30 GHEARN CCc1ncc(C(=O)N2C[C@H]3CCC[C@@]3(CNC(=O)OC(C)(C)C)C2)s1 ZINC000328592568 529751987 /nfs/dbraw/zinc/75/19/87/529751987.db2.gz DLMKWDOXLVMODM-BFUOFWGJSA-N 0 0 379.526 3.677 50 30 GHEARN CN(CCC#N)C(=O)COC(=O)CSc1cccc2cccc(Cl)c21 ZINC000006485991 529867664 /nfs/dbraw/zinc/86/76/64/529867664.db2.gz NKUTVXXMFSNJMK-UHFFFAOYSA-N 0 0 376.865 3.501 50 30 GHEARN N#Cc1nc2c(nc1C#N)n(Cc1ccco1)c(N)c2-c1nc2ccccc2s1 ZINC000001744398 212253652 /nfs/dbraw/zinc/25/36/52/212253652.db2.gz YWDFXOJQSUOAQZ-UHFFFAOYSA-N 0 0 397.423 3.675 50 30 GHEARN Cc1c(/N=C/c2ccc(O)c(Br)c2)c(=O)n(-c2ccccc2)n1C ZINC000001496593 212247532 /nfs/dbraw/zinc/24/75/32/212247532.db2.gz JURGFORCFZTGLG-RGVLZGJSSA-N 0 0 386.249 3.703 50 30 GHEARN CCOc1cc(C(=S)N2CCOCC2)ccc1OCc1ccccc1C#N ZINC000001049365 212209988 /nfs/dbraw/zinc/20/99/88/212209988.db2.gz LEQXWIUYMRIGEA-UHFFFAOYSA-N 0 0 382.485 3.544 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c[nH]nc1-c1cccs1 ZINC000001032516 212206751 /nfs/dbraw/zinc/20/67/51/212206751.db2.gz UONKPWVDWQNDTI-KRWDZBQOSA-N 0 0 397.500 3.915 50 30 GHEARN N#Cc1ccccc1NC(=S)NC(=O)COc1ccc(Cl)cc1Cl ZINC000001004671 212204631 /nfs/dbraw/zinc/20/46/31/212204631.db2.gz CTKATVKDJRHPED-UHFFFAOYSA-N 0 0 380.256 3.757 50 30 GHEARN COc1ccc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000000958607 212200492 /nfs/dbraw/zinc/20/04/92/212200492.db2.gz FAYRYOFLEZZUEF-HNNXBMFYSA-N 0 0 397.500 3.701 50 30 GHEARN Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21 ZINC000000852715 212189679 /nfs/dbraw/zinc/18/96/79/212189679.db2.gz PBIOYGUVAXOEOW-ZQFKLAOWSA-N 0 0 393.442 3.745 50 30 GHEARN CCOc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1OC ZINC000000706363 212174943 /nfs/dbraw/zinc/17/49/43/212174943.db2.gz CDCMAXVOIKMLAV-UHFFFAOYSA-N 0 0 383.411 3.887 50 30 GHEARN COc1ccc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 ZINC000000678898 212173637 /nfs/dbraw/zinc/17/36/37/212173637.db2.gz FPBGJXUIAXXTQE-UHFFFAOYSA-N 0 0 391.905 3.897 50 30 GHEARN Cc1oc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)c(C#N)c1C ZINC000096941421 212155123 /nfs/dbraw/zinc/15/51/23/212155123.db2.gz CGGZHKFCMBNMFY-AWNIVKPZSA-N 0 0 387.442 3.505 50 30 GHEARN CCOC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3O[C@H]1C)C2=O ZINC000005900966 212147411 /nfs/dbraw/zinc/14/74/11/212147411.db2.gz PROWUKAGOLHNHA-LRXPYSHVSA-N 0 0 392.407 3.952 50 30 biogenic GHEARN C=C(C)CSc1nc2ccc(I)cc2c(=O)n1CC ZINC000002230384 212101402 /nfs/dbraw/zinc/10/14/02/212101402.db2.gz JLSSXZOSNGZGQI-UHFFFAOYSA-N 0 0 386.258 3.689 50 30 GHEARN C=CCOc1ccc(/C=C/C(=O)N2CCN(C)C[C@H]2c2ccccc2)cc1OC ZINC000012887318 212097639 /nfs/dbraw/zinc/09/76/39/212097639.db2.gz NYJSUCRLCOMXSB-KONDSOJQSA-N 0 0 392.499 3.789 50 30 GHEARN C=CCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc21 ZINC000002291394 212100907 /nfs/dbraw/zinc/10/09/07/212100907.db2.gz HFAXUJHDKDSWEP-UHFFFAOYSA-N 0 0 375.476 3.973 50 30 GHEARN C=CCN(C(=O)Cc1cc(C(C)=O)ccc1OC)c1nc2c(s1)CCCC2 ZINC000008231998 212096398 /nfs/dbraw/zinc/09/63/98/212096398.db2.gz BQMREWKSWXESLS-UHFFFAOYSA-N 0 0 384.501 3.995 50 30 GHEARN C=CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1cccnc1 ZINC000008471293 212095722 /nfs/dbraw/zinc/09/57/22/212095722.db2.gz JEGRMDNXBHVOPX-HNNXBMFYSA-N 0 0 391.500 3.596 50 30 GHEARN C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000006855962 212083030 /nfs/dbraw/zinc/08/30/30/212083030.db2.gz HKRDUCFVLHZXNJ-UHFFFAOYSA-N 0 0 385.272 3.710 50 30 GHEARN C#CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2Br)C1 ZINC000004033478 212077976 /nfs/dbraw/zinc/07/79/76/212077976.db2.gz KFAIRRMYSRRRHG-AWEZNQCLSA-N 0 0 394.272 3.953 50 30 GHEARN C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(O)cc3)N2C1=S ZINC000000763025 220456904 /nfs/dbraw/zinc/45/69/04/220456904.db2.gz IGGRWIKPTSTCDN-ICSRJNTNSA-N 0 0 389.480 3.503 50 30 biogenic GHEARN CCNC(=S)N/N=C/c1ccccc1OCc1ccc(Br)cc1 ZINC000002521697 220541511 /nfs/dbraw/zinc/54/15/11/220541511.db2.gz WPPIYOQTUIKQNT-RGVLZGJSSA-N 0 0 392.322 3.846 50 30 GHEARN C=CCNC(=O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 ZINC000002998029 220595083 /nfs/dbraw/zinc/59/50/83/220595083.db2.gz HRIFADFPVWIQPG-ATVHPVEESA-N 0 0 385.261 3.522 50 30 GHEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OC(C)C)cc1 ZINC000003137187 220606504 /nfs/dbraw/zinc/60/65/04/220606504.db2.gz UTGYTMDHGZMWMO-GOSISDBHSA-N 0 0 381.457 3.764 50 30 GHEARN O=[N+]([O-])c1ccc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 ZINC000004698063 220749902 /nfs/dbraw/zinc/74/99/02/220749902.db2.gz BALSIQRYRCDUSO-RGVLZGJSSA-N 0 0 393.794 3.799 50 30 GHEARN N#Cc1ccccc1Cn1c2sc3c(c2c(=O)n(-c2ccccc2)c1=O)CCC3 ZINC000004903584 220788199 /nfs/dbraw/zinc/78/81/99/220788199.db2.gz ZHDUBWKXOXZRDB-UHFFFAOYSA-N 0 0 399.475 3.623 50 30 GHEARN COc1ccc(Br)cc1[C@@H]1CC(=O)NC2=C1C(=O)CC(C)(C)C2 ZINC000004912427 220789732 /nfs/dbraw/zinc/78/97/32/220789732.db2.gz ZQVDRYHXBKXFAR-LBPRGKRZSA-N 0 0 378.266 3.704 50 30 GHEARN O=C1CCCC2=C1[C@@H](c1ccco1)c1c3nc(Cc4ccccc4)nn3cnc1O2 ZINC000005345677 220859971 /nfs/dbraw/zinc/85/99/71/220859971.db2.gz LEKKIHMRANGPNP-HXUWFJFHSA-N 0 0 398.422 3.840 50 30 GHEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)S1 ZINC000005457900 220872005 /nfs/dbraw/zinc/87/20/05/220872005.db2.gz NHDWJGXERCDXFP-ZSOIEALJSA-N 0 0 396.346 3.952 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 ZINC000005895813 220905482 /nfs/dbraw/zinc/90/54/82/220905482.db2.gz XETUHGSVGSJVQJ-LICLKQGHSA-N 0 0 387.686 3.805 50 30 GHEARN COc1cc(/C=C/c2nc(C#N)c(NCc3cccnc3)o2)cc(OC)c1OC ZINC000007274872 220991766 /nfs/dbraw/zinc/99/17/66/220991766.db2.gz YYNDLGRIRUMNLM-VOTSOKGWSA-N 0 0 392.415 3.750 50 30 GHEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc[nH]n3)sc2C1 ZINC000008685710 221049767 /nfs/dbraw/zinc/04/97/67/221049767.db2.gz AGLASYWIWYJCCF-SNVBAGLBSA-N 0 0 375.523 3.620 50 30 GHEARN COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccco3)ccc2C#N)c1 ZINC000012250991 221173817 /nfs/dbraw/zinc/17/38/17/221173817.db2.gz WIWAILRTORYPAQ-UHFFFAOYSA-N 0 0 395.440 3.961 50 30 GHEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)c2cc(F)ccc2F)nc1C ZINC000012736123 221222680 /nfs/dbraw/zinc/22/26/80/221222680.db2.gz DJERKGOMHDDOLP-UHFFFAOYSA-N 0 0 393.444 3.715 50 30 GHEARN N#Cc1c(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)sc2c1CCCC2 ZINC000012760598 221226700 /nfs/dbraw/zinc/22/67/00/221226700.db2.gz PJXUOTPPBVVKIF-UHFFFAOYSA-N 0 0 393.512 3.932 50 30 GHEARN N#Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012854797 221238742 /nfs/dbraw/zinc/23/87/42/221238742.db2.gz AXSGUABNQUUERT-JNCPLXCYSA-N 0 0 377.488 3.704 50 30 GHEARN CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1 ZINC000013108806 221261314 /nfs/dbraw/zinc/26/13/14/221261314.db2.gz ILBKJGZHWSWWQC-JQIJEIRASA-N 0 0 387.324 3.849 50 30 GHEARN C[C@H]1CC(=O)C2C(=Nc3nc(C(F)(F)F)nn3[C@@H]2c2cc(F)cc(F)c2)C1 ZINC000018222043 221390488 /nfs/dbraw/zinc/39/04/88/221390488.db2.gz RQLLVSNAMTWVIM-NXSYQRQQSA-N 0 0 384.308 3.843 50 30 GHEARN N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccc(Br)cc2)CC1 ZINC000029225113 221690229 /nfs/dbraw/zinc/69/02/29/221690229.db2.gz ZIASOFIQIPLLPS-UHFFFAOYSA-N 0 0 387.281 3.508 50 30 GHEARN N#Cc1cccc([C@H]2NC(=O)CN2Cc2ccc(OCc3ccccc3)cc2)c1 ZINC000058048287 222040052 /nfs/dbraw/zinc/04/00/52/222040052.db2.gz ZUGRNQVAMVISSO-DEOSSOPVSA-N 0 0 383.451 3.768 50 30 GHEARN N#Cc1cnn(-c2ccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3Cl)cc2)c1N ZINC000065487472 222131237 /nfs/dbraw/zinc/13/12/37/222131237.db2.gz BTRBITNBATXKRV-SJORKVTESA-N 0 0 377.835 3.722 50 30 GHEARN COc1cccc(-c2c[nH]nc2C2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 ZINC000067804135 222158917 /nfs/dbraw/zinc/15/89/17/222158917.db2.gz DAFCNJLSFXTCHC-UHFFFAOYSA-N 0 0 386.455 3.977 50 30 GHEARN COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OCCn1ccnc1 ZINC000067954720 222169916 /nfs/dbraw/zinc/16/99/16/222169916.db2.gz HFHLTGNTUDFMKF-UHFFFAOYSA-N 0 0 377.448 3.610 50 30 GHEARN CC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000069023836 222172541 /nfs/dbraw/zinc/17/25/41/222172541.db2.gz CUROZEOHDPQVCC-QGZVFWFLSA-N 0 0 392.488 3.929 50 30 GHEARN CCOC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1c(Cl)cccc1Cl ZINC000071405463 222182909 /nfs/dbraw/zinc/18/29/09/222182909.db2.gz CDOGJFHCZZLFDL-HNNXBMFYSA-N 0 0 377.231 3.914 50 30 GHEARN COc1ccc(-c2ccccc2)cc1N1C(=O)[C@@H]2C[C@H]1CN2c1cccc(C#N)n1 ZINC000077322545 222277979 /nfs/dbraw/zinc/27/79/79/222277979.db2.gz JYUMMDIPHZILEO-FPOVZHCZSA-N 0 0 396.450 3.623 50 30 GHEARN Cc1ccc(I)c([O-])c1C[N@H+](C)Cc1cccc(C#N)c1 ZINC000095996991 222370001 /nfs/dbraw/zinc/37/00/01/222370001.db2.gz KYGIIVNOENYMFT-UHFFFAOYSA-N 0 0 392.240 3.809 50 30 GHEARN COc1ccccc1N(CCC#N)C(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000006898527 534127383 /nfs/dbraw/zinc/12/73/83/534127383.db2.gz NHAGQDVKEMNWNU-UHFFFAOYSA-N 0 0 396.487 3.701 50 30 GHEARN C=CCN(C(=O)c1ccc(N2CCCC2=O)cc1)c1nc2c(s1)CCCC2 ZINC000036829980 518739489 /nfs/dbraw/zinc/73/94/89/518739489.db2.gz LBSIGOCZIPLRFJ-UHFFFAOYSA-N 0 0 381.501 3.982 50 30 GHEARN C=CCN(C(=O)c1ccccc1)[C@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003722 518740766 /nfs/dbraw/zinc/74/07/66/518740766.db2.gz QJBDZWMRLKORRH-MRXNPFEDSA-N 0 0 382.460 3.708 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21 ZINC000036391057 518782704 /nfs/dbraw/zinc/78/27/04/518782704.db2.gz GYUDNZYLPAYVFL-UHFFFAOYSA-N 0 0 379.825 3.863 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000013843042 518828028 /nfs/dbraw/zinc/82/80/28/518828028.db2.gz SMMAXODMHYXODS-DCBMACRLSA-N 0 0 384.482 3.534 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)N3CC[C@H](C)Sc4ccccc43)cc2C1=O ZINC000017525555 518849144 /nfs/dbraw/zinc/84/91/44/518849144.db2.gz OZFHEXPWGJTKAJ-AWEZNQCLSA-N 0 0 392.480 4.000 50 30 GHEARN C=CCNC(=O)[C@@H]1CC[C@H](c2cccc(C(F)(F)F)c2)N(C(=O)C2CC2)C1 ZINC000034710130 518919329 /nfs/dbraw/zinc/91/93/29/518919329.db2.gz REBRSEGPZFEUNU-NVXWUHKLSA-N 0 0 380.410 3.697 50 30 GHEARN C=CCNC(=O)[C@H]1C[C@H](c2ccc(F)c(C)c2)CN(C(=O)c2ccccc2)C1 ZINC000034715487 518930649 /nfs/dbraw/zinc/93/06/49/518930649.db2.gz ZNUBMCDTVMBSHB-PMACEKPBSA-N 0 0 380.463 3.682 50 30 GHEARN C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C\c1ccccc1 ZINC000033417237 518972874 /nfs/dbraw/zinc/97/28/74/518972874.db2.gz WKNWDKYHKPGDCL-SEYXRHQNSA-N 0 0 379.456 3.926 50 30 GHEARN C=CCO[C@H](C)C(=O)Nc1ccccc1[C@@H](NC(=O)[C@H](C)OCC=C)C(C)C ZINC000230189185 519000233 /nfs/dbraw/zinc/00/02/33/519000233.db2.gz BOLLVIMQUOHYLV-UWVAXJGDSA-N 0 0 388.508 3.621 50 30 GHEARN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1 ZINC000019461877 519048436 /nfs/dbraw/zinc/04/84/36/519048436.db2.gz AVBMCJAIRYGYFY-HXUWFJFHSA-N 0 0 387.435 3.993 50 30 GHEARN C=CCOc1cccc(C(=O)N2CCC[C@@H](C(=O)c3ccccc3OC)C2)c1 ZINC000011999800 519051198 /nfs/dbraw/zinc/05/11/98/519051198.db2.gz PLZWWKMTTAHABA-GOSISDBHSA-N 0 0 379.456 3.995 50 30 GHEARN C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(C)c(NC(=O)COC)ccc21 ZINC000065528027 519073268 /nfs/dbraw/zinc/07/32/68/519073268.db2.gz YKIRUVOXYYAAJW-KRWDZBQOSA-N 0 0 380.444 3.619 50 30 GHEARN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN1CCOCC1 ZINC000019808156 519120620 /nfs/dbraw/zinc/12/06/20/519120620.db2.gz ARWMJWIEEVDBEO-UHFFFAOYSA-N 0 0 389.503 3.530 50 30 GHEARN C=CCc1cc(C(=O)N(C)CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC ZINC000014197954 519125738 /nfs/dbraw/zinc/12/57/38/519125738.db2.gz ZKOKMOFRSISPFC-UHFFFAOYSA-N 0 0 396.487 3.760 50 30 GHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000002358568 519193951 /nfs/dbraw/zinc/19/39/51/519193951.db2.gz RDBCPKCDISODLP-UHFFFAOYSA-N 0 0 388.493 3.986 50 30 GHEARN C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccco1 ZINC000004816205 519206755 /nfs/dbraw/zinc/20/67/55/519206755.db2.gz VOWSVAPYCBHBNF-UHFFFAOYSA-N 0 0 398.532 3.901 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CC1 ZINC000002368998 519214527 /nfs/dbraw/zinc/21/45/27/519214527.db2.gz XPECCQDJWHCOKQ-UHFFFAOYSA-N 0 0 393.310 3.835 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1 ZINC000000623090 519225372 /nfs/dbraw/zinc/22/53/72/519225372.db2.gz TVVUTRLGDLDIGC-UHFFFAOYSA-N 0 0 380.473 3.871 50 30 GHEARN C=CCn1c(S[C@@H]2CCc3ccccc3NC2=O)nnc1-c1ccc(O)cc1 ZINC000020731312 519255105 /nfs/dbraw/zinc/25/51/05/519255105.db2.gz WPFZZIGUALRILC-GOSISDBHSA-N 0 0 392.484 3.882 50 30 GHEARN CCCCCCC[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)C1=O ZINC000101662081 520068377 /nfs/dbraw/zinc/06/83/77/520068377.db2.gz XOORRGVNYNAAGD-BTYIYWSLSA-N 0 0 391.487 3.674 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 ZINC000002796104 520207372 /nfs/dbraw/zinc/20/73/72/520207372.db2.gz SXCONBZSNHAQKA-HXUWFJFHSA-N 0 0 385.460 3.712 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1 ZINC000057457585 520789106 /nfs/dbraw/zinc/78/91/06/520789106.db2.gz ZPBGDOOFQPQPBW-WUXMJOGZSA-N 0 0 379.428 3.891 50 30 GHEARN CC1=C(C(=O)OCCOC(C)C)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 ZINC000002816256 520821720 /nfs/dbraw/zinc/82/17/20/520821720.db2.gz DCWZAHRIRGCFSS-FQEVSTJZSA-N 0 0 387.451 3.762 50 30 GHEARN CCN(CC)c1ccc(CN=Nc2nncc(-c3ccc(OC)cc3)n2)cc1 ZINC000008036181 520881405 /nfs/dbraw/zinc/88/14/05/520881405.db2.gz YXALUICLMRNRJC-HYARGMPZSA-N 0 0 376.464 3.839 50 30 GHEARN CCC[C@H](C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccccc1 ZINC000035392843 520989316 /nfs/dbraw/zinc/98/93/16/520989316.db2.gz OKYBKYYXQLERRF-IBGZPJMESA-N 0 0 399.516 3.680 50 30 GHEARN CCOc1ccc(NC(=N)Nc2nc(C(F)(F)F)cc(C(F)(F)F)n2)cc1 ZINC000055514591 521032243 /nfs/dbraw/zinc/03/22/43/521032243.db2.gz JCXXBDJIKFKMIS-UHFFFAOYSA-N 0 0 393.291 3.971 50 30 GHEARN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1)C2=O ZINC000005901078 521033506 /nfs/dbraw/zinc/03/35/06/521033506.db2.gz JJVAZKZNAKOPNC-RBFBNPFJSA-N 0 0 398.411 3.650 50 30 biogenic GHEARN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)o1 ZINC000002190625 521709864 /nfs/dbraw/zinc/70/98/64/521709864.db2.gz UOZNIPKLLFWIDY-LJQANCHMSA-N 0 0 375.490 3.852 50 30 GHEARN COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1ccccc1 ZINC000003355945 522311257 /nfs/dbraw/zinc/31/12/57/522311257.db2.gz PEOGLNXQEQOXCV-UHFFFAOYSA-N 0 0 375.384 3.504 50 30 GHEARN COc1cc(SC)ccc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 ZINC000014141299 522898060 /nfs/dbraw/zinc/89/80/60/522898060.db2.gz GVXLQAVJESYHDH-LJQANCHMSA-N 0 0 399.491 3.579 50 30 GHEARN COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccccc2C)c(OC)c1 ZINC000013596637 523442010 /nfs/dbraw/zinc/44/20/10/523442010.db2.gz GOEHRYBRCFHAFZ-VTEPWDQTSA-N 0 0 397.500 3.866 50 30 GHEARN COc1ccc(Br)cc1/C=C1\S/C(=N/C2CCCC2)NC1=O ZINC000020987407 523488715 /nfs/dbraw/zinc/48/87/15/523488715.db2.gz IUBSOGQCJXWIQL-ZROIWOOFSA-N 0 0 381.295 3.960 50 30 GHEARN COc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c(OC)c1 ZINC000096456556 523770677 /nfs/dbraw/zinc/77/06/77/523770677.db2.gz OYORJINEVFRMJM-CIAFOILYSA-N 0 0 395.455 3.741 50 30 GHEARN COc1ccc(C2(C/N=C/c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1OC ZINC000000984831 523866676 /nfs/dbraw/zinc/86/66/76/523866676.db2.gz HMXXYRRJSAQRKA-HYARGMPZSA-N 0 0 384.432 3.779 50 30 GHEARN CCc1ccc(Nc2nnc(SCC(=O)N[C@@](C)(C#N)C3CC3)s2)cc1 ZINC000006559197 523997623 /nfs/dbraw/zinc/99/76/23/523997623.db2.gz QMDYTQWBLOAMIV-SFHVURJKSA-N 0 0 387.534 3.745 50 30 GHEARN Cc1cccc(CNC(=O)c2ccc(NN=C3c4ccccc4NC3=O)cc2)c1 ZINC000022673500 524427384 /nfs/dbraw/zinc/42/73/84/524427384.db2.gz GBWDUZVBJASUNU-UHFFFAOYSA-N 0 0 384.439 3.693 50 30 GHEARN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCCC3)C2=O)c1 ZINC000020624793 524799280 /nfs/dbraw/zinc/79/92/80/524799280.db2.gz UGRDMDQPZBTSFM-NDENLUEZSA-N 0 0 381.428 3.621 50 30 GHEARN C[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000033438234 525621520 /nfs/dbraw/zinc/62/15/20/525621520.db2.gz QTZOBSDLLWUIKM-KKJYDZESSA-N 0 0 386.408 3.588 50 30 GHEARN Cc1c2cccc(Cl)c2oc1C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000011125616 525972424 /nfs/dbraw/zinc/97/24/24/525972424.db2.gz IWUODVVWMZTZKB-CWTRNNRKSA-N 0 0 376.840 3.994 50 30 GHEARN CC#CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)C1 ZINC000012433167 526286027 /nfs/dbraw/zinc/28/60/27/526286027.db2.gz HZZLMKVIYSAVFY-LJQANCHMSA-N 0 0 376.456 3.563 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000007759233 526381105 /nfs/dbraw/zinc/38/11/05/526381105.db2.gz ILRMAXNROIVNJL-UHFFFAOYSA-N 0 0 389.864 3.767 50 30 GHEARN N#CC1(NC(=O)COC(=O)/C=C/c2ccc(N3CCCCCC3)cc2)CCCC1 ZINC000007107301 526435290 /nfs/dbraw/zinc/43/52/90/526435290.db2.gz JGJPYXRSPSTOQB-FMIVXFBMSA-N 0 0 395.503 3.576 50 30 GHEARN CC(=O)N1CCCN(C(=O)c2cccc(-c3ccc(C#N)c(Cl)c3)c2)CC1 ZINC000426612914 526559462 /nfs/dbraw/zinc/55/94/62/526559462.db2.gz RXMDJYMGFROFOD-UHFFFAOYSA-N 0 0 381.863 3.573 50 30 GHEARN Cc1nc(C(F)(F)F)c(C(=O)ONC(=N)c2cccc(C(F)(F)F)c2)s1 ZINC000004394867 526680432 /nfs/dbraw/zinc/68/04/32/526680432.db2.gz OWTJCCXJFUSKCR-UHFFFAOYSA-N 0 0 397.300 3.966 50 30 GHEARN C#CCN(C(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1)c1nccs1 ZINC000225439054 526781159 /nfs/dbraw/zinc/78/11/59/526781159.db2.gz AGJAODHYUPTUQO-UHFFFAOYSA-N 0 0 377.256 3.916 50 30 GHEARN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 ZINC000241776904 526781498 /nfs/dbraw/zinc/78/14/98/526781498.db2.gz RTLGDWBESDTLFE-MDYRTPRTSA-N 0 0 387.480 3.542 50 30 GHEARN O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1-c1ccccc1 ZINC000054254078 526829077 /nfs/dbraw/zinc/82/90/77/526829077.db2.gz WICJWCGICNVEAR-UHFFFAOYSA-N 0 0 389.455 3.993 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O ZINC000000784852 527337355 /nfs/dbraw/zinc/33/73/55/527337355.db2.gz UORNJMSPXIDVHT-UHFFFAOYSA-N 0 0 379.485 3.930 50 30 GHEARN O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2c(c1)NC(=O)CS2 ZINC000022476583 527545535 /nfs/dbraw/zinc/54/55/35/527545535.db2.gz UEAQABUZLMFYRX-UHFFFAOYSA-N 0 0 390.386 3.531 50 30 GHEARN CC(C)n1cccc1CN1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N ZINC000218461175 528603316 /nfs/dbraw/zinc/60/33/16/528603316.db2.gz CKQLSDGUKVXPMO-UHFFFAOYSA-N 0 0 378.501 3.905 50 30 GHEARN COc1cccc(C(=O)N=C(NCc2ccccn2)Nc2cccc(F)c2)c1 ZINC000046126392 570210231 /nfs/dbraw/zinc/21/02/31/570210231.db2.gz HOJBNUMKXSGRBK-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN CCOc1ccccc1NC(=NC(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1 ZINC000046129108 570210998 /nfs/dbraw/zinc/21/09/98/570210998.db2.gz XGMLJNWSXFSWDF-KRWDZBQOSA-N 0 0 385.439 3.601 50 30 GHEARN COc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2C)c1 ZINC000046131648 570211976 /nfs/dbraw/zinc/21/19/76/570211976.db2.gz RRPZSCXQCZYEET-LJQANCHMSA-N 0 0 381.476 3.689 50 30 GHEARN N#Cc1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1Cl ZINC000048361713 570243107 /nfs/dbraw/zinc/24/31/07/570243107.db2.gz BZSQXYKOQPBBBP-UHFFFAOYSA-N 0 0 375.787 3.581 50 30 GHEARN N#C[C@@](c1ccccc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 ZINC000020405199 570254269 /nfs/dbraw/zinc/25/42/69/570254269.db2.gz PSVUVGXPYNPSBD-QGZVFWFLSA-N 0 0 381.785 3.853 50 30 GHEARN O=C1c2ccccc2C(=O)C(N2CCN(C/C=C/c3ccccc3)CC2)=C1Cl ZINC000020432523 570255489 /nfs/dbraw/zinc/25/54/89/570255489.db2.gz ZQHIIOYUWWNYQL-RMKNXTFCSA-N 0 0 392.886 3.847 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000020438425 570255940 /nfs/dbraw/zinc/25/59/40/570255940.db2.gz DVDPJVLXKDRKAQ-WZYRSQIMSA-N 0 0 391.430 3.879 50 30 GHEARN C=CCOc1c(Br)c(Br)c(/C=N/O)cc1OCC ZINC000002102857 570274816 /nfs/dbraw/zinc/27/48/16/570274816.db2.gz XMWWPEBFWRXZDV-VIZOYTHASA-N 0 0 379.048 3.983 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(C)nc(C)c2C#N)c1 ZINC000012878785 570275781 /nfs/dbraw/zinc/27/57/81/570275781.db2.gz ODPTVILQAYRSOS-UHFFFAOYSA-N 0 0 379.489 3.621 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002193605 570278422 /nfs/dbraw/zinc/27/84/22/570278422.db2.gz AGYGSGDDSUUXGN-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN Cc1oc(NC(=O)CN2CCC[C@@H](c3nc4ccccc4o3)C2)c(C#N)c1C ZINC000024668528 570278640 /nfs/dbraw/zinc/27/86/40/570278640.db2.gz KLUYGQRGOIJSCU-OAHLLOKOSA-N 0 0 378.432 3.727 50 30 GHEARN CN1C(=O)/C(=C\c2cn(Cc3ccc(C#N)cc3)c3ccccc23)N(C)C1=S ZINC000000664630 570287153 /nfs/dbraw/zinc/28/71/53/570287153.db2.gz OOJVIQUINDJQBR-RGVLZGJSSA-N 0 0 386.480 3.591 50 30 GHEARN C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cccc(C#N)c4)cc3c2C1 ZINC000032945366 570301952 /nfs/dbraw/zinc/30/19/52/570301952.db2.gz YTXDTDHYODQLKO-CQSZACIVSA-N 0 0 387.439 3.960 50 30 GHEARN COC(=O)c1ccccc1NC=C(C(=O)c1ccccc1)C(=O)C(F)(F)F ZINC000105758304 570305450 /nfs/dbraw/zinc/30/54/50/570305450.db2.gz UTPUDCOFJOYMMP-SDNWHVSQSA-N 0 0 377.318 3.783 50 30 GHEARN Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1 ZINC000000798045 570339080 /nfs/dbraw/zinc/33/90/80/570339080.db2.gz GKBVDXZBNMGECX-OAQYLSRUSA-N 0 0 399.450 3.872 50 30 GHEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)nc1 ZINC000023994593 570341312 /nfs/dbraw/zinc/34/13/12/570341312.db2.gz TUWNRYMQQRGJGA-UHFFFAOYSA-N 0 0 385.265 3.571 50 30 GHEARN CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCCCC4)CC3)c2c1 ZINC000035457571 570363064 /nfs/dbraw/zinc/36/30/64/570363064.db2.gz XROHSJVGELYXDQ-UHFFFAOYSA-N 0 0 392.503 3.734 50 30 GHEARN COC(=O)C=C(NNc1c(Cl)cc(C(F)(F)F)cc1Cl)C(=O)OC ZINC000004390360 570373112 /nfs/dbraw/zinc/37/31/12/570373112.db2.gz YIYLVHRZROCQSZ-OCKHKDLRSA-N 0 0 387.141 3.516 50 30 GHEARN CN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)C1(C#N)CCCCC1 ZINC000004935892 570373969 /nfs/dbraw/zinc/37/39/69/570373969.db2.gz UZAFQVWAEZQNRP-UHFFFAOYSA-N 0 0 395.532 3.922 50 30 GHEARN COc1ccc(/C=N/n2cnnc2)cc1COc1ccc(Br)cc1 ZINC000004673218 570392073 /nfs/dbraw/zinc/39/20/73/570392073.db2.gz AYTRZPMGQDFVFS-ZVBGSRNCSA-N 0 0 387.237 3.510 50 30 GHEARN CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(F)cc1 ZINC000004996603 570392290 /nfs/dbraw/zinc/39/22/90/570392290.db2.gz OTWMTGNQBHHLJV-XAIYEJPOSA-N 0 0 375.400 3.555 50 30 GHEARN C=CCOc1ccccc1[C@H]1NC(=S)N=C(c2ccccc2)C1C(=O)OCC ZINC000002857928 570393734 /nfs/dbraw/zinc/39/37/34/570393734.db2.gz WAHDJWQLBVDCRZ-HXUWFJFHSA-N 0 0 394.496 3.745 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccccc1O ZINC000002854590 570403012 /nfs/dbraw/zinc/40/30/12/570403012.db2.gz AZVNEBMZABFDAB-GDBMZVCRSA-N 0 0 386.521 3.624 50 30 GHEARN N#CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000004809122 570406726 /nfs/dbraw/zinc/40/67/26/570406726.db2.gz FESHQOAFODVCMW-UHFFFAOYSA-N 0 0 391.452 3.806 50 30 GHEARN O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(OC(F)F)cc1 ZINC000025559989 570416005 /nfs/dbraw/zinc/41/60/05/570416005.db2.gz SKEPIIHZKCLGBJ-DNTJNYDQSA-N 0 0 394.175 3.826 50 30 GHEARN COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1 ZINC000004914057 570417576 /nfs/dbraw/zinc/41/75/76/570417576.db2.gz DJGRBQQGWRFCMK-HUUCEWRRSA-N 0 0 381.453 3.539 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc1OC ZINC000004914300 570417844 /nfs/dbraw/zinc/41/78/44/570417844.db2.gz GQTZWRJYHSXPIE-NVXWUHKLSA-N 0 0 395.430 3.847 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)C2=C(CC(C)(C)CC2=O)N1 ZINC000004952471 570419472 /nfs/dbraw/zinc/41/94/72/570419472.db2.gz XNUQHZGUADFLDM-NRFANRHFSA-N 0 0 388.471 3.719 50 30 GHEARN CN(CCC#N)C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 ZINC000005185107 570497256 /nfs/dbraw/zinc/49/72/56/570497256.db2.gz NITBLOKWOYFALN-UHFFFAOYSA-N 0 0 392.411 3.541 50 30 GHEARN COc1ccc(C(=O)ONC(=N)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] ZINC000004907468 570498899 /nfs/dbraw/zinc/49/88/99/570498899.db2.gz HGILLBCWWNCWJB-UHFFFAOYSA-N 0 0 398.202 3.582 50 30 GHEARN Cc1cc(C#N)cc(C)c1OCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000072298266 570503923 /nfs/dbraw/zinc/50/39/23/570503923.db2.gz QIOTVVLEQUAFTL-IBGZPJMESA-N 0 0 392.455 3.689 50 30 GHEARN CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)Nc1ccc(C#N)cc1 ZINC000006638427 570512360 /nfs/dbraw/zinc/51/23/60/570512360.db2.gz HLKZTWZTVPKYKE-UHFFFAOYSA-N 0 0 391.452 3.636 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2c1cccnc1 ZINC000009111091 570549399 /nfs/dbraw/zinc/54/93/99/570549399.db2.gz XCJQXNCJKYYAPY-LJQANCHMSA-N 0 0 387.443 3.978 50 30 GHEARN CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(F)c(Cl)c2)cc1OC ZINC000040140034 570556150 /nfs/dbraw/zinc/55/61/50/570556150.db2.gz NNLJRJYBASWILZ-XBXARRHUSA-N 0 0 391.826 3.899 50 30 GHEARN Cc1c(C(=O)N(CCC#N)c2ccccc2)sc2nc3n(c(=O)c12)CCCC3 ZINC000006841124 570643033 /nfs/dbraw/zinc/64/30/33/570643033.db2.gz YXDXLSRFOWGLJV-UHFFFAOYSA-N 0 0 392.484 3.663 50 30 GHEARN COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)coc2c1 ZINC000006929534 570709080 /nfs/dbraw/zinc/70/90/80/570709080.db2.gz BTEIDOUZXIAVQK-UHFFFAOYSA-N 0 0 398.802 3.691 50 30 GHEARN N#Cc1ccc(COC(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1 ZINC000006938119 570712495 /nfs/dbraw/zinc/71/24/95/570712495.db2.gz GVPIPTFACWHZGU-UHFFFAOYSA-N 0 0 399.366 3.557 50 30 GHEARN CN(Cc1cccc(C#N)c1)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000025293565 570746383 /nfs/dbraw/zinc/74/63/83/570746383.db2.gz NPACUESUBJWEGJ-UHFFFAOYSA-N 0 0 378.432 3.729 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CCCC1=O)N2 ZINC000005883973 570800857 /nfs/dbraw/zinc/80/08/57/570800857.db2.gz VSDFCRCDNPMYNC-MRXNPFEDSA-N 0 0 392.484 3.708 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)cc2C1=O ZINC000007485979 570850935 /nfs/dbraw/zinc/85/09/35/570850935.db2.gz NYDABPLXDDXIJJ-UHFFFAOYSA-N 0 0 397.843 3.984 50 30 GHEARN CNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc21 ZINC000004545041 570856489 /nfs/dbraw/zinc/85/64/89/570856489.db2.gz LZUWMNUDDIZVHD-WSDLNYQXSA-N 0 0 394.456 3.755 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2C1 ZINC000004719203 570859168 /nfs/dbraw/zinc/85/91/68/570859168.db2.gz DUSBHRSOVDMWOQ-SECBINFHSA-N 0 0 386.389 3.813 50 30 GHEARN N#CCCN(Cc1ccco1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 ZINC000170623024 570880589 /nfs/dbraw/zinc/88/05/89/570880589.db2.gz UXAWLXMMVFHYGX-UHFFFAOYSA-N 0 0 390.321 3.904 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000103940146 570890649 /nfs/dbraw/zinc/89/06/49/570890649.db2.gz QLPZKRPBOHXFKB-XHSDSOJGSA-N 0 0 398.532 3.899 50 30 GHEARN CC[C@@H](c1nnc(Sc2ncccc2C#N)n1-c1ccc(OC)cc1)N(C)C ZINC000032907706 570908475 /nfs/dbraw/zinc/90/84/75/570908475.db2.gz IYAPYACLUJZFEO-KRWDZBQOSA-N 0 0 394.504 3.706 50 30 GHEARN COC(=O)c1scc(C)c1N=NC(C)c1ccc(OC)c(OC)c1OC ZINC000004587174 570921880 /nfs/dbraw/zinc/92/18/80/570921880.db2.gz NNQRSUYWZMUFRS-YBFXNURJSA-N 0 0 378.450 3.705 50 30 GHEARN COc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2ccc(C(C)C)cc2)S1 ZINC000016676494 570930402 /nfs/dbraw/zinc/93/04/02/570930402.db2.gz KYBDLMPQSFUZLK-MEGCXXLRSA-N 0 0 381.501 3.983 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000016737257 570932260 /nfs/dbraw/zinc/93/22/60/570932260.db2.gz SPXFQKRDVIZUQL-FQEVSTJZSA-N 0 0 393.439 3.858 50 30 GHEARN N#Cc1cccnc1NCCNC(=O)Cc1csc(-c2ccccc2Cl)n1 ZINC000047252516 570949963 /nfs/dbraw/zinc/94/99/63/570949963.db2.gz KAZGQORCPFUOBQ-UHFFFAOYSA-N 0 0 397.891 3.501 50 30 GHEARN Cc1nnc(=O)[nH]c1NN=Cc1c(OCc2ccccc2)ccc2ccccc21 ZINC000004749831 570961520 /nfs/dbraw/zinc/96/15/20/570961520.db2.gz VHVMPZFNQYYXOO-YDZHTSKRSA-N 0 0 385.427 3.652 50 30 GHEARN COc1cc2c(cc1C)C(=NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCC2 ZINC000252604462 571007225 /nfs/dbraw/zinc/00/72/25/571007225.db2.gz FZYUIFBGKDXSPH-UHFFFAOYSA-N 0 0 399.359 3.717 50 30 GHEARN N#Cc1c(F)cccc1N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000084339092 571013453 /nfs/dbraw/zinc/01/34/53/571013453.db2.gz VXIXNFBOOWFDHL-UHFFFAOYSA-N 0 0 394.328 3.951 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1cccc(C)c1)NC[C@@H]1CCCO1 ZINC000046132213 571023852 /nfs/dbraw/zinc/02/38/52/571023852.db2.gz XDBGSPNWEMNPHI-SFHVURJKSA-N 0 0 381.476 3.689 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)cc2F)nnc1-c1ccncc1 ZINC000006907632 571045889 /nfs/dbraw/zinc/04/58/89/571045889.db2.gz CJWXRKAQNYOZRR-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)N[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000067109134 844703585 /nfs/dbraw/zinc/70/35/85/844703585.db2.gz WBQRACRLHVNTJF-JKSUJKDBSA-N 0 0 390.361 3.637 50 30 GHEARN C=CCN1C(=S)N=NC1c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 ZINC000003052081 862151370 /nfs/dbraw/zinc/15/13/70/862151370.db2.gz KQMJNQNYEGJLBG-UHFFFAOYSA-N 0 0 392.406 3.649 50 30 GHEARN CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC ZINC000003235607 862271906 /nfs/dbraw/zinc/27/19/06/862271906.db2.gz BAFJBFWKFYBHRY-UHFFFAOYSA-N 0 0 396.443 3.588 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1cc(Br)ccc1Cl ZINC000003336891 862349445 /nfs/dbraw/zinc/34/94/45/862349445.db2.gz PETGYEXUOHURLE-UHFFFAOYSA-N 0 0 399.653 3.831 50 30 GHEARN N#Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2)c1 ZINC000003363335 862366608 /nfs/dbraw/zinc/36/66/08/862366608.db2.gz SNGUFBPWZASYRT-JOCHJYFZSA-N 0 0 381.435 3.764 50 30 GHEARN C=CCNc1nc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cs1 ZINC000003568779 862496893 /nfs/dbraw/zinc/49/68/93/862496893.db2.gz SHQPPUDRRZTENZ-UHFFFAOYSA-N 0 0 382.441 3.693 50 30 GHEARN CCOC(=O)[C@](O)(c1ccc(/N=C/c2ccc(OC)cc2)cc1)C(F)(F)F ZINC000002300560 855184316 /nfs/dbraw/zinc/18/43/16/855184316.db2.gz PPTGUPXOIMLBCI-BYWZACNXSA-N 0 0 381.350 3.759 50 30 GHEARN CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000002318001 855195712 /nfs/dbraw/zinc/19/57/12/855195712.db2.gz FVZBACXBNRJHTD-QGZVFWFLSA-N 0 0 379.508 3.924 50 30 GHEARN CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCc2ccccc2C1 ZINC000002325181 855238718 /nfs/dbraw/zinc/23/87/18/855238718.db2.gz PCRJGJIYOXGVSN-SFHVURJKSA-N 0 0 386.455 3.751 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 ZINC000007927216 856128204 /nfs/dbraw/zinc/12/82/04/856128204.db2.gz CAZMSDNJEBNGKO-MRXNPFEDSA-N 0 0 389.908 3.893 50 30 GHEARN CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC ZINC000004136509 862817482 /nfs/dbraw/zinc/81/74/82/862817482.db2.gz LBPUMDZYLHYBRO-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN C#Cc1cccc(NC(=O)CNC(=O)c2sc(-c3ccsc3)nc2C)c1 ZINC000040151966 856683952 /nfs/dbraw/zinc/68/39/52/856683952.db2.gz PRSGRSVYKVYBGI-UHFFFAOYSA-N 0 0 381.482 3.530 50 30 GHEARN CCc1ccc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 ZINC000009110128 856793819 /nfs/dbraw/zinc/79/38/19/856793819.db2.gz JWPXIVWVMGMUSJ-MJGOQNOKSA-N 0 0 388.467 3.724 50 30 GHEARN CCCCCOc1ccc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)cc1 ZINC000009243936 857006196 /nfs/dbraw/zinc/00/61/96/857006196.db2.gz HJPPRGHIXLSNGD-FYJGNVAPSA-N 0 0 396.520 3.897 50 30 GHEARN C=CCn1c(C)cc(C(=O)CN2C(=O)[C@@H](C)N(c3ccc(C)cc3)C2=O)c1C ZINC000009448444 857203196 /nfs/dbraw/zinc/20/31/96/857203196.db2.gz LOMPXFVELGAWRA-QGZVFWFLSA-N 0 0 379.460 3.639 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 ZINC000009691918 857314277 /nfs/dbraw/zinc/31/42/77/857314277.db2.gz XGCLIBNMKUKUTQ-PEBXRYMYSA-N 0 0 381.476 3.504 50 30 GHEARN C=CCNC(=O)Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 ZINC000008074732 863051243 /nfs/dbraw/zinc/05/12/43/863051243.db2.gz OZPHWXMTPCSQMV-UHFFFAOYSA-N 0 0 399.299 3.639 50 30 GHEARN N#C[C@@H](C(=O)OCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002438971 859180010 /nfs/dbraw/zinc/18/00/10/859180010.db2.gz XUGUBUZSAXOTHX-GOSISDBHSA-N 0 0 386.455 3.971 50 30 GHEARN O=C(Cc1ccccc1)N1CCC[C@@H](NC(=O)c2cccnc2C(F)(F)F)C1 ZINC000328589599 860175452 /nfs/dbraw/zinc/17/54/52/860175452.db2.gz YJNBMVJSUFIWSZ-OAHLLOKOSA-N 0 0 391.393 3.639 50 30 GHEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169681596 860410661 /nfs/dbraw/zinc/41/06/61/860410661.db2.gz GMFGPKBYBXJKBL-CTNGQTDRSA-N 0 0 381.907 3.510 50 30 GHEARN C=CCOc1ccc(C(F)(F)F)cc1C(=O)N[C@@H]1C[C@H](OCC)[C@]12CCCO2 ZINC000095940083 860709551 /nfs/dbraw/zinc/70/95/51/860709551.db2.gz ATKYQLOGPJYSHH-AOIWGVFYSA-N 0 0 399.409 3.727 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC([C@H](O)c2ccccn2)CC1 ZINC000827908318 865140724 /nfs/dbraw/zinc/14/07/24/865140724.db2.gz DXDWCGFWOBFFGH-DEOSSOPVSA-N 0 0 390.483 3.560 50 30 GHEARN Oc1ccc(C=NN=c2cc(N3CCCCC3)[nH]c(N3CCCCC3)n2)cc1 ZINC000252627698 882315772 /nfs/dbraw/zinc/31/57/72/882315772.db2.gz RZTXIJVALUREEX-UHFFFAOYSA-N 0 0 380.496 3.609 50 30 GHEARN COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCc3nccn3C)cc1)CO2 ZINC000040139839 895158494 /nfs/dbraw/zinc/15/84/94/895158494.db2.gz OETPTLWFHZIHDR-LFIBNONCSA-N 0 0 376.412 3.666 50 30 GHEARN N#Cc1c(SCC(=O)Nc2nccs2)nc(N2CCCC2)c2c1CCCC2 ZINC000020573301 900169205 /nfs/dbraw/zinc/16/92/05/900169205.db2.gz XIZIJFHFTWRBTC-UHFFFAOYSA-N 0 0 399.545 3.620 50 30 GHEARN N#Cc1cc(C#N)c(S[C@H](C(=O)NC2CCCCC2)c2ccccc2)nc1N ZINC000030831895 900510044 /nfs/dbraw/zinc/51/00/44/900510044.db2.gz ZBWFDXBUGHMOHV-SFHVURJKSA-N 0 0 391.500 3.689 50 30 GHEARN Cc1ccc(S[C@H](C)C(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000952976948 904655774 /nfs/dbraw/zinc/65/57/74/904655774.db2.gz YQBAQKPRCPHXPD-MRXNPFEDSA-N 0 0 380.517 3.528 50 30 GHEARN Cc1cc(C)cc(OCCCN(C)C(=O)c2ccc(C#CC(C)(C)O)cc2)c1 ZINC000952979400 904657895 /nfs/dbraw/zinc/65/78/95/904657895.db2.gz YCKOUDJMZJMLNO-UHFFFAOYSA-N 0 0 379.500 3.967 50 30 GHEARN Cc1c(NC(=O)CC2=C(c3ccccc3)CCC2=O)cccc1-c1nncn1C ZINC000952983304 904668701 /nfs/dbraw/zinc/66/87/01/904668701.db2.gz UATBBTYBMCDBKO-UHFFFAOYSA-N 0 0 386.455 3.936 50 30 GHEARN C[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCCO3)/C(=N/CCc2ccccc2)S1 ZINC000105084854 904868721 /nfs/dbraw/zinc/86/87/21/904868721.db2.gz FRMZGQPKTZSYEQ-KJXVGZKYSA-N 0 0 396.512 3.563 50 30 GHEARN Cc1ccsc1C(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000008209337 921381728 /nfs/dbraw/zinc/38/17/28/921381728.db2.gz RXFGSJYSGINWIC-UHFFFAOYSA-N 0 0 391.518 3.560 50 30 GHEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)N=C1N=C2C=CC=CN2Cc2ccccc21 ZINC000252680367 915425528 /nfs/dbraw/zinc/42/55/28/915425528.db2.gz ZPWAGQTUTIZFKH-QEZZJJBLSA-N 0 0 384.395 3.879 50 30 GHEARN CCOc1ncccc1C(=O)N1CCCSC1=Nc1ccc(C(C)=O)cc1 ZINC000254395666 916637374 /nfs/dbraw/zinc/63/73/74/916637374.db2.gz ZCRITCTXNDCQFF-UHFFFAOYSA-N 0 0 383.473 3.950 50 30 GHEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NN1C(=S)N=NC1c1ccccn1 ZINC000254498443 916774734 /nfs/dbraw/zinc/77/47/34/916774734.db2.gz DSFJYMTWDUVVMU-UHFFFAOYSA-N 0 0 395.879 3.659 50 30 GHEARN CCN=c1scc(-c2ccccc2F)n1N=Cc1ccc2c(c1)OCCO2 ZINC000254592796 916840911 /nfs/dbraw/zinc/84/09/11/916840911.db2.gz IKAKWXLLJSHSCL-UHFFFAOYSA-N 0 0 383.448 3.930 50 30 GHEARN Cc1ccc(S(=O)(=O)NN=Cc2c3c(ccc2O)oc2c3CCCC2)cc1 ZINC000254607311 916849511 /nfs/dbraw/zinc/84/95/11/916849511.db2.gz HXGSHKUNFKEFBB-UHFFFAOYSA-N 0 0 384.457 3.638 50 30 GHEARN C[C@H](ON=C(N)c1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000015281087 919370305 /nfs/dbraw/zinc/37/03/05/919370305.db2.gz DFSRPQWYANEJDC-KRWDZBQOSA-N 0 0 389.455 3.930 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)Sc1n[nH]c(C=Cc2cccs2)n1 ZINC000012789651 927829284 /nfs/dbraw/zinc/82/92/84/927829284.db2.gz HZPWXWDDEYTTHK-HVZAUCLLSA-N 0 0 375.523 3.572 50 30 GHEARN COCC1(NC(=O)Cn2c(C)c(Br)c3ccccc32)CCOCC1 ZINC000328593162 231046069 /nfs/dbraw/zinc/04/60/69/231046069.db2.gz LYLWVZKBKAAOEJ-UHFFFAOYSA-N 0 0 395.297 3.864 50 30 GHEARN Cc1c([N+](=O)[O-])cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1[N+](=O)[O-] ZINC000001965178 212260351 /nfs/dbraw/zinc/26/03/51/212260351.db2.gz BLJYBVWMPBHPAQ-UHFFFAOYSA-N 0 0 386.389 3.876 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1 ZINC000010266987 212239706 /nfs/dbraw/zinc/23/97/06/212239706.db2.gz QYIPZAGWHSLKAQ-UHFFFAOYSA-N 0 0 377.372 3.622 50 30 GHEARN N#Cc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc3c4c(cccc42)CC3)C1 ZINC000001099707 212216300 /nfs/dbraw/zinc/21/63/00/212216300.db2.gz JDDSTBKJFYWBTA-SFHVURJKSA-N 0 0 381.435 3.802 50 30 GHEARN CCOc1cc(C#N)c(NC(=O)c2ccc(Br)o2)cc1OCC ZINC000001076818 212213885 /nfs/dbraw/zinc/21/38/85/212213885.db2.gz OKILBDKVLYIRLE-UHFFFAOYSA-N 0 0 379.210 3.963 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=N/NC(=S)N[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000001041489 212208354 /nfs/dbraw/zinc/20/83/54/212208354.db2.gz WRDWBLKKXORXOX-ZTFCJMINSA-N 0 0 393.553 3.725 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000001035436 212208143 /nfs/dbraw/zinc/20/81/43/212208143.db2.gz STUQZPZJWJHGNX-CQSZACIVSA-N 0 0 397.456 3.774 50 30 GHEARN CCSc1ccc(CC(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1 ZINC000009596805 212201475 /nfs/dbraw/zinc/20/14/75/212201475.db2.gz JNFZTOARAKJABN-UHFFFAOYSA-N 0 0 399.541 3.818 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4ccccn43)sc2C1 ZINC000000710249 212176373 /nfs/dbraw/zinc/17/63/73/212176373.db2.gz NJPMXJOVPCOQJK-NSHDSACASA-N 0 0 383.502 3.518 50 30 GHEARN C=C(C)Cn1c(Sc2ncncc2Br)nnc1-c1ccncc1 ZINC000152032297 212160888 /nfs/dbraw/zinc/16/08/88/212160888.db2.gz AUNPLTOJRMNSLN-UHFFFAOYSA-N 0 0 389.282 3.620 50 30 GHEARN C#CC[C@@H](NC(=O)c1csc(I)c1)c1ccccc1 ZINC000089261535 212150664 /nfs/dbraw/zinc/15/06/64/212150664.db2.gz FGELFWKEWSISNZ-CYBMUJFWSA-N 0 0 381.238 3.847 50 30 GHEARN C#CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1cccc(Br)c1 ZINC000032934574 212111152 /nfs/dbraw/zinc/11/11/52/212111152.db2.gz CWFYAEUNXCGFNC-SFHVURJKSA-N 0 0 390.302 3.761 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cccnc1 ZINC000002264994 212101492 /nfs/dbraw/zinc/10/14/92/212101492.db2.gz PKCFWSFEDBFPJS-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCc1cccc2cc(C(=O)N3CCN(c4ccccc4F)CC3)c(=O)oc21 ZINC000001075313 212099630 /nfs/dbraw/zinc/09/96/30/212099630.db2.gz KHFCATKNDXSCDO-UHFFFAOYSA-N 0 0 392.430 3.623 50 30 GHEARN C#CC(C)(C)NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000001036304 212099646 /nfs/dbraw/zinc/09/96/46/212099646.db2.gz SFUDXFDOCOJYAV-UHFFFAOYSA-N 0 0 394.836 3.731 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2ccccc2c1=O ZINC000000624734 212099731 /nfs/dbraw/zinc/09/97/31/212099731.db2.gz PUVZDONROQJLFI-UHFFFAOYSA-N 0 0 395.484 3.712 50 30 GHEARN C=C[C@H](C)N1C(=O)S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C1=O ZINC000001011563 212099173 /nfs/dbraw/zinc/09/91/73/212099173.db2.gz BCLZFJPPWFJRDZ-FHNWIRHTSA-N 0 0 388.489 3.915 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1-c1cccnc1 ZINC000008471582 212097067 /nfs/dbraw/zinc/09/70/67/212097067.db2.gz MCULMKJAOXJSFM-OAHLLOKOSA-N 0 0 379.489 3.954 50 30 GHEARN C=CCN1C(=O)/C(=C/c2ccc(I)cc2)SC1=S ZINC000001083168 212100168 /nfs/dbraw/zinc/10/01/68/212100168.db2.gz DJVVMCWHTWDGLD-FLIBITNWSA-N 0 0 387.267 3.678 50 30 GHEARN C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000012111574 212096497 /nfs/dbraw/zinc/09/64/97/212096497.db2.gz QPGHZAIUCULVHW-IBGZPJMESA-N 0 0 377.396 3.547 50 30 GHEARN C=CCn1c(=O)c(CCC(=O)N2CCCCC2)nc2cc(C(F)(F)F)ccc21 ZINC000006670402 212082824 /nfs/dbraw/zinc/08/28/24/212082824.db2.gz CDIPOFRIAVDJDK-UHFFFAOYSA-N 0 0 393.409 3.546 50 30 GHEARN C#CCOc1ccc2ccccc2c1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O ZINC000004452826 212080324 /nfs/dbraw/zinc/08/03/24/212080324.db2.gz MEOQSVFVGFHNHD-UHFFFAOYSA-N 0 0 388.427 3.506 50 30 GHEARN C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccc(F)cc1)C(=O)C(C)C ZINC000004930243 212080120 /nfs/dbraw/zinc/08/01/20/212080120.db2.gz RLIJMEGCIABMNM-UHFFFAOYSA-N 0 0 386.467 3.927 50 30 GHEARN C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2OC)CC1=O ZINC000004910211 212079454 /nfs/dbraw/zinc/07/94/54/212079454.db2.gz NAAFEYNGWCGHMP-KRWDZBQOSA-N 0 0 391.471 3.626 50 30 GHEARN C=CCOC(=O)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C ZINC000004747384 212079140 /nfs/dbraw/zinc/07/91/40/212079140.db2.gz CPRUJUKBOMHGAD-UHFFFAOYSA-N 0 0 380.396 3.885 50 30 GHEARN C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 ZINC000003860715 212077698 /nfs/dbraw/zinc/07/76/98/212077698.db2.gz JUVIOZPCNVVQFO-HBGVWJBISA-N 0 0 394.423 3.703 50 30 endogenous,in-man GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2)c1 ZINC000004916253 220790995 /nfs/dbraw/zinc/79/09/95/220790995.db2.gz ZBTUETVRNKHFBB-KDOFPFPSSA-N 0 0 395.430 3.847 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1 ZINC000005206899 220844979 /nfs/dbraw/zinc/84/49/79/220844979.db2.gz VUYMYSMXORJRCB-ZSEKCTLFSA-N 0 0 389.455 3.640 50 30 GHEARN CO/N=C/C(C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000005353943 220861176 /nfs/dbraw/zinc/86/11/76/220861176.db2.gz MOXXVTFRDSGADH-KEBDBYFISA-N 0 0 380.231 3.819 50 30 GHEARN N#CCCCSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 ZINC000005878332 220905836 /nfs/dbraw/zinc/90/58/36/220905836.db2.gz CNMUQIDFLWQYMJ-ZDUSSCGKSA-N 0 0 389.546 3.912 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000006669527 220950023 /nfs/dbraw/zinc/95/00/23/220950023.db2.gz YURGLWFSCIEECK-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 ZINC000006786160 220961335 /nfs/dbraw/zinc/96/13/35/220961335.db2.gz RDLMEXJUFVORMB-QGZVFWFLSA-N 0 0 389.810 3.704 50 30 GHEARN CCc1noc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000006942397 220979827 /nfs/dbraw/zinc/97/98/27/220979827.db2.gz YYYVBNHOGWZTHP-UHFFFAOYSA-N 0 0 387.461 3.543 50 30 GHEARN CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000007278804 220992389 /nfs/dbraw/zinc/99/23/89/220992389.db2.gz CILWHJSEXGWSIE-UHFFFAOYSA-N 0 0 391.496 3.907 50 30 GHEARN COc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1O ZINC000008322620 221037134 /nfs/dbraw/zinc/03/71/34/221037134.db2.gz DAEQDUPNYKMHIB-KRXBUXKQSA-N 0 0 380.181 3.902 50 30 GHEARN CCOc1cc(C=NN2C(=S)N=NC2c2ccco2)ccc1OC(F)F ZINC000008340190 221037916 /nfs/dbraw/zinc/03/79/16/221037916.db2.gz WXTLXJFFUDMJBI-DJKKODMXSA-N 0 0 380.376 3.709 50 30 GHEARN Cc1ccnc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 ZINC000008398667 221039639 /nfs/dbraw/zinc/03/96/39/221039639.db2.gz GRUZTEFNBWFIKA-NSHDSACASA-N 0 0 382.182 3.523 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 ZINC000008969545 221065386 /nfs/dbraw/zinc/06/53/86/221065386.db2.gz HWUJXFSNYBZNDQ-GOSISDBHSA-N 0 0 380.400 3.973 50 30 GHEARN CCOc1cc(C#N)ccc1OCC(=O)NCC1(c2ccccc2)CCCC1 ZINC000012101416 221150625 /nfs/dbraw/zinc/15/06/25/221150625.db2.gz SOPAOYUYJFIJMN-UHFFFAOYSA-N 0 0 378.472 3.964 50 30 GHEARN CC(=O)c1ccc(NC(=O)COc2nc(CC(C)C)c3c(c2C#N)CCC3)cc1 ZINC000012324469 221182807 /nfs/dbraw/zinc/18/28/07/221182807.db2.gz MDZQYEPMAMFIOA-UHFFFAOYSA-N 0 0 391.471 3.861 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2cc(C)ccc2O)c1C#N ZINC000012253150 221173424 /nfs/dbraw/zinc/17/34/24/221173424.db2.gz FDFRVKVTAFEETN-UHFFFAOYSA-N 0 0 395.459 3.901 50 30 GHEARN Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)c1 ZINC000012418352 221189741 /nfs/dbraw/zinc/18/97/41/221189741.db2.gz VXBBFVVRGWAOBH-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN C[C@@H]1C[C@H](C)CN(Cc2csc(NC(=O)COc3ccc(C#N)cc3)n2)C1 ZINC000012755629 221225372 /nfs/dbraw/zinc/22/53/72/221225372.db2.gz UQSTWRLVZWIXRW-GASCZTMLSA-N 0 0 384.505 3.510 50 30 GHEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000014232045 221305844 /nfs/dbraw/zinc/30/58/44/221305844.db2.gz DSZBRVJRRNULMA-UHFFFAOYSA-N 0 0 398.304 3.669 50 30 GHEARN N#Cc1c(COC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cn2ccccc12 ZINC000014854298 221317118 /nfs/dbraw/zinc/31/71/18/221317118.db2.gz RRSZLIABNKVPLK-UHFFFAOYSA-N 0 0 395.802 3.506 50 30 GHEARN COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccccc1C#N ZINC000015723438 221341162 /nfs/dbraw/zinc/34/11/62/221341162.db2.gz IEDOJNCYQKUGRN-RQZCQDPDSA-N 0 0 382.466 3.635 50 30 GHEARN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1O ZINC000016688229 221367321 /nfs/dbraw/zinc/36/73/21/221367321.db2.gz WXYSMOXLOZVARV-JYRVWZFOSA-N 0 0 388.217 3.898 50 30 GHEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)NC1CCCCCCC1 ZINC000017186990 221380804 /nfs/dbraw/zinc/38/08/04/221380804.db2.gz VOHILNWVZWMYKE-UHFFFAOYSA-N 0 0 383.448 3.636 50 30 GHEARN COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1 ZINC000018202463 221389755 /nfs/dbraw/zinc/38/97/55/221389755.db2.gz QWBLCENJPXVBGL-MEGCXXLRSA-N 0 0 381.501 3.983 50 30 GHEARN COc1ccc([C@H]2c3cc4c(cc3NC3=C2C(=O)CCC3)OCO4)c(OC)c1 ZINC000018196801 221389960 /nfs/dbraw/zinc/38/99/60/221389960.db2.gz BQMVPZQYGMXLPL-NRFANRHFSA-N 0 0 379.412 3.997 50 30 GHEARN CN(C)c1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ncnn32)cc1 ZINC000018197662 221390549 /nfs/dbraw/zinc/39/05/49/221390549.db2.gz QKICWWUZNWHAOB-XOBRGWDASA-N 0 0 391.500 3.821 50 30 GHEARN COC(=O)c1cc(C#N)c(NCc2cc(-c3ccc(Cl)cc3)no2)nc1C ZINC000020385968 221484820 /nfs/dbraw/zinc/48/48/20/221484820.db2.gz LMXKAFGPAGOOOZ-UHFFFAOYSA-N 0 0 382.807 3.969 50 30 GHEARN N#Cc1nc(-c2ccc(Br)o2)oc1N1CCN(c2ccccc2)CC1 ZINC000061997328 136156242 /nfs/dbraw/zinc/15/62/42/136156242.db2.gz KOGXFPGQRDYTBC-UHFFFAOYSA-N 0 0 399.248 3.895 50 30 GHEARN Cc1nc(SCC(=O)Nc2ccc3c(c2)CCCN3C)c(C#N)c(C)c1C ZINC000064845209 136158030 /nfs/dbraw/zinc/15/80/30/136158030.db2.gz OHXPILBKDPYVLV-UHFFFAOYSA-N 0 0 380.517 3.992 50 30 GHEARN CC(C)C(=O)Nc1cccc(N2CCCN(Cc3ccc(C#N)cc3)C2=O)c1 ZINC000034735441 221802767 /nfs/dbraw/zinc/80/27/67/221802767.db2.gz MWUAMNFRQXAZAR-UHFFFAOYSA-N 0 0 376.460 3.985 50 30 GHEARN CCOC(=O)c1ccc(C#N)c(S[C@H](C)C(=O)NCCC2=CCCCC2)n1 ZINC000032899298 221745097 /nfs/dbraw/zinc/74/50/97/221745097.db2.gz NAODPMIPPDHMLI-CQSZACIVSA-N 0 0 387.505 3.617 50 30 GHEARN N#Cc1ccc(C(=O)OCc2nc(-c3ccc(Br)cc3)no2)cc1 ZINC000051315194 222005153 /nfs/dbraw/zinc/00/51/53/222005153.db2.gz FWHVBANADPABBR-UHFFFAOYSA-N 0 0 384.189 3.728 50 30 GHEARN CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)Nc3cccc(C#N)c3)ccc21 ZINC000065021064 222095125 /nfs/dbraw/zinc/09/51/25/222095125.db2.gz NLQFOKAYSFMXFA-UHFFFAOYSA-N 0 0 397.500 3.639 50 30 GHEARN C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccccc1NC(=O)N1CCCC1 ZINC000058245228 222047105 /nfs/dbraw/zinc/04/71/05/222047105.db2.gz OAXYZGZVJSTPSU-HNNXBMFYSA-N 0 0 378.432 3.592 50 30 GHEARN COc1ccccc1-c1nnc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)o1 ZINC000007784321 533926950 /nfs/dbraw/zinc/92/69/50/533926950.db2.gz NDQHECTYVZQVAR-CYBMUJFWSA-N 0 0 386.477 3.568 50 30 GHEARN Cc1ccc(-c2nc(C(=O)OCC(=O)Nc3cccc(C#N)c3)cs2)cc1 ZINC000005564400 534209875 /nfs/dbraw/zinc/20/98/75/534209875.db2.gz IQZQURHKQZFIDT-UHFFFAOYSA-N 0 0 377.425 3.786 50 30 GHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1cccc(Cl)c1 ZINC000100703294 518343258 /nfs/dbraw/zinc/34/32/58/518343258.db2.gz RJGMZTQAZVVPJJ-QOCHGBHMSA-N 0 0 383.860 3.689 50 30 GHEARN C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000100875241 518343514 /nfs/dbraw/zinc/34/35/14/518343514.db2.gz PICXPVMKGZFYAC-VZCXRCSSSA-N 0 0 384.844 3.502 50 30 GHEARN C=C(Cl)CN(CC[C@H](O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000003053596 518649131 /nfs/dbraw/zinc/64/91/31/518649131.db2.gz OVZAOFHDHHYMPN-IBGZPJMESA-N 0 0 379.909 3.862 50 30 GHEARN C=CCCC(=O)NC[C@@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 ZINC000012038252 518694370 /nfs/dbraw/zinc/69/43/70/518694370.db2.gz AOSBPRJVFYFRFR-AWEZNQCLSA-N 0 0 389.908 3.905 50 30 GHEARN C=CCCC(=O)NCc1nnc(SCc2ccccc2F)n1CC(C)C ZINC000014995645 518696831 /nfs/dbraw/zinc/69/68/31/518696831.db2.gz GZMUDUSNKAYDIT-UHFFFAOYSA-N 0 0 376.501 3.948 50 30 GHEARN C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1ccc(F)cc1 ZINC000006759601 518799209 /nfs/dbraw/zinc/79/92/09/518799209.db2.gz QNVKWUGVAGKZEM-UHFFFAOYSA-N 0 0 387.436 3.561 50 30 GHEARN C=CCNC(=O)c1c(NC(=O)COc2cccc(C)c2)sc2c1CCCC2 ZINC000005027476 518931945 /nfs/dbraw/zinc/93/19/45/518931945.db2.gz QACKFRIRFRLBNC-UHFFFAOYSA-N 0 0 384.501 3.869 50 30 GHEARN C=CCNC(=O)c1ccc(-n2nc(Sc3ccc(C)cc3)ccc2=O)cc1 ZINC000032999035 518934577 /nfs/dbraw/zinc/93/45/77/518934577.db2.gz HQADNYCQMIOYFZ-UHFFFAOYSA-N 0 0 377.469 3.608 50 30 GHEARN C=CCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000017532156 518981619 /nfs/dbraw/zinc/98/16/19/518981619.db2.gz OUBIGLZJPLNSOY-ZCQNZVIGSA-N 0 0 387.479 3.928 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCC(=O)N1CCCc2ccccc21 ZINC000000808321 519160730 /nfs/dbraw/zinc/16/07/30/519160730.db2.gz CURQLHBBVSZPRJ-UHFFFAOYSA-N 0 0 391.496 3.654 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1cccnc1 ZINC000103343230 519209805 /nfs/dbraw/zinc/20/98/05/519209805.db2.gz GHJUTGZZZGEPNL-HLLBOEOZSA-N 0 0 385.537 3.559 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccccc1F ZINC000003284253 519224525 /nfs/dbraw/zinc/22/45/25/519224525.db2.gz FFKGRDYHYJJBDA-UHFFFAOYSA-N 0 0 393.447 3.873 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)N2[C@@H](C)CCC[C@@H]2C)nnc1-c1ccncc1 ZINC000010492075 519255495 /nfs/dbraw/zinc/25/54/95/519255495.db2.gz ACIUEVLTFIKQLB-HRCADAONSA-N 0 0 385.537 3.796 50 30 GHEARN CC(C)CSc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CCCC1=N2 ZINC000020091599 519769833 /nfs/dbraw/zinc/76/98/33/519769833.db2.gz KHHJGUMIVLOPMX-KRWDZBQOSA-N 0 0 399.476 3.956 50 30 GHEARN CCCC[N@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 ZINC000020610652 520416276 /nfs/dbraw/zinc/41/62/76/520416276.db2.gz ORLNHQOWSHVYEK-JAIQZWGSSA-N 0 0 381.428 3.969 50 30 biogenic GHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccccn2)C1=O ZINC000004560975 520535383 /nfs/dbraw/zinc/53/53/83/520535383.db2.gz IKJMEKSISSSURD-PTNGSMBKSA-N 0 0 397.412 3.533 50 30 GHEARN CCOc1cc(C=C2SC(Nc3ccccc3)=C(C(=O)OC)C2=O)ccc1O ZINC000001138587 520626907 /nfs/dbraw/zinc/62/69/07/520626907.db2.gz ROLUZCKYOMZRGU-SFQUDFHCSA-N 0 0 397.452 3.944 50 30 GHEARN CC1=CC(=O)C=C(C)C1=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000100837334 520849658 /nfs/dbraw/zinc/84/96/58/520849658.db2.gz IEIKTBCXMGPXQR-XTQSDGFTSA-N 0 0 378.453 3.738 50 30 GHEARN CCOc1ccc(/C=C\C(=O)c2cc(Br)ccc(=O)c2O)cc1 ZINC000097474831 520852285 /nfs/dbraw/zinc/85/22/85/520852285.db2.gz QHTVWVPIFXIBKA-UITAMQMPSA-N 0 0 375.218 3.810 50 30 GHEARN CCOC(=O)[C@H]1C(=O)C=C(Nc2ccccc2C#N)C[C@H]1c1cccc(OC)c1 ZINC000001080031 521277038 /nfs/dbraw/zinc/27/70/38/521277038.db2.gz ODOVRRLXVHBQDS-SIKLNZKXSA-N 0 0 390.439 3.799 50 30 GHEARN CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N(C)CCC#N ZINC000072314811 521426561 /nfs/dbraw/zinc/42/65/61/521426561.db2.gz UJHIZYASUAKIEJ-AWEZNQCLSA-N 0 0 385.489 3.764 50 30 GHEARN CCNC(=O)[C@H]1CC(=O)N(CCCc2ccccc2)/C(=N/c2ccccc2)S1 ZINC000018043417 521746999 /nfs/dbraw/zinc/74/69/99/521746999.db2.gz ZJNQELDZLWEYPN-MAVBTGMRSA-N 0 0 395.528 3.777 50 30 GHEARN COC(=O)c1ccc([C@@H]2[C@@H](C(C)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1 ZINC000036000001 522169398 /nfs/dbraw/zinc/16/93/98/522169398.db2.gz TTYFPQQXVOHDAF-YPAWHYETSA-N 0 0 397.434 3.589 50 30 GHEARN COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C#N)C(=O)c1ccc(F)c(F)c1 ZINC000103504276 522514094 /nfs/dbraw/zinc/51/40/94/522514094.db2.gz OPXSVXMQRKFXBF-NSHDSACASA-N 0 0 378.762 3.896 50 30 GHEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095682037 522806221 /nfs/dbraw/zinc/80/62/21/522806221.db2.gz JHROQORAJUWVCD-UHFFFAOYSA-N 0 0 378.084 3.898 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 ZINC000013285561 522878285 /nfs/dbraw/zinc/87/82/85/522878285.db2.gz ATOCIHLBILOHPL-MRXNPFEDSA-N 0 0 376.250 3.590 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F ZINC000013161795 523277072 /nfs/dbraw/zinc/27/70/72/523277072.db2.gz KPKYKVQBLDMUGQ-LJQANCHMSA-N 0 0 383.419 3.749 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)Cn1cnc2ccc(Cl)cc2c1=O ZINC000096871515 524035401 /nfs/dbraw/zinc/03/54/01/524035401.db2.gz NKFSBJWKBXQITB-RGVLZGJSSA-N 0 0 393.874 3.931 50 30 GHEARN COc1ccccc1/C=C1\Oc2c(ccc3c2CN(C[C@@H]2CCCO2)CO3)C1=O ZINC000013691785 524322534 /nfs/dbraw/zinc/32/25/34/524322534.db2.gz REIFKPCIKBPVCS-SJJOQSKNSA-N 0 0 393.439 3.642 50 30 GHEARN Cc1ccccc1Nc1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s1 ZINC000003465394 525276106 /nfs/dbraw/zinc/27/61/06/525276106.db2.gz SRBOUXABERTXHH-KRWDZBQOSA-N 0 0 375.523 3.737 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000032561921 525517058 /nfs/dbraw/zinc/51/70/58/525517058.db2.gz JSNIKQICXLOQAX-JCMHNJIXSA-N 0 0 380.469 3.886 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000100555618 525789427 /nfs/dbraw/zinc/78/94/27/525789427.db2.gz NMCYKJNQQMGXSK-DYESRHJHSA-N 0 0 381.472 3.685 50 30 GHEARN C[C@H](Sc1ncnc2c1cnn2C)C(=O)C=C1N(C)c2ccccc2C1(C)C ZINC000036033978 526006614 /nfs/dbraw/zinc/00/66/14/526006614.db2.gz LBYNGHNWZSXIOA-VQIMKDEXSA-N 0 0 393.516 3.725 50 30 GHEARN Oc1ccc(CN=Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c1 ZINC000059099002 526340307 /nfs/dbraw/zinc/34/03/07/526340307.db2.gz DUSDEWPPKAQRPK-QGMBQPNBSA-N 0 0 390.262 3.852 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccccc2)o1)c1cccc([N+](=O)[O-])c1 ZINC000002377868 526415597 /nfs/dbraw/zinc/41/55/97/526415597.db2.gz INCCLWQMCMKDSF-UHFFFAOYSA-N 0 0 395.396 3.597 50 30 GHEARN O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccccc1Cl ZINC000005032996 526416311 /nfs/dbraw/zinc/41/63/11/526416311.db2.gz PWIJXKMITNELJZ-UHFFFAOYSA-N 0 0 385.832 3.738 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000013161589 526442617 /nfs/dbraw/zinc/44/26/17/526442617.db2.gz PEJHQIHWDYTBHM-GRSHGNNSSA-N 0 0 388.335 3.825 50 30 GHEARN N#CCCSc1ccccc1N1C(=O)C[C@@H](Sc2ccccc2N)C1=O ZINC000095616614 526463314 /nfs/dbraw/zinc/46/33/14/526463314.db2.gz JHMOVVUPVSSUMV-QGZVFWFLSA-N 0 0 383.498 3.699 50 30 GHEARN NC(=NOCc1cn2cc(Cl)ccc2n1)c1cc(Br)cs1 ZINC000055047078 526804721 /nfs/dbraw/zinc/80/47/21/526804721.db2.gz SZVNUSKVWQKIEF-UHFFFAOYSA-N 0 0 385.674 3.649 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccccc1 ZINC000102878901 526955440 /nfs/dbraw/zinc/95/54/40/526955440.db2.gz YUIHLWNLWYYZRY-BCHZJAEDSA-N 0 0 397.858 3.941 50 30 GHEARN O=S(=O)(N/N=C/c1ccccc1OCc1ccc(F)cc1)c1ccccc1 ZINC000005774729 527203390 /nfs/dbraw/zinc/20/33/90/527203390.db2.gz FHJTXMYKIGFDKZ-HYARGMPZSA-N 0 0 384.432 3.717 50 30 GHEARN O=S(=O)(N/N=C\c1cccn1-c1ccccc1)c1ccc2ccccc2c1 ZINC000032637629 527203537 /nfs/dbraw/zinc/20/35/37/527203537.db2.gz MMXUPWAHEKPSNQ-JWGURIENSA-N 0 0 375.453 3.943 50 30 GHEARN C=CCn1c(SCc2cccc(C(=O)NC3CC3)c2)nnc1-c1ccco1 ZINC000096292103 527342985 /nfs/dbraw/zinc/34/29/85/527342985.db2.gz UCMAVNDAZUDPAE-UHFFFAOYSA-N 0 0 380.473 3.909 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1F)Nc1ccccc1 ZINC000032972415 527629468 /nfs/dbraw/zinc/62/94/68/527629468.db2.gz JKSKBMBLPAHEFD-UHFFFAOYSA-N 0 0 379.439 3.574 50 30 GHEARN CCOc1ccc(C=NNN2C(=S)N=NC2c2ccc(OCC)cc2)cc1 ZINC000006892432 528375044 /nfs/dbraw/zinc/37/50/44/528375044.db2.gz HBXMSIVTDNVQDJ-DEDYPNTBSA-N 0 0 383.477 3.609 50 30 GHEARN O=C(N=C(NCc1ccccn1)Nc1cccc(F)c1)c1ccc(F)c(F)c1 ZINC000046126373 570210208 /nfs/dbraw/zinc/21/02/08/570210208.db2.gz QVPMQWSEBOGAKT-UHFFFAOYSA-N 0 0 384.361 3.897 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccccc2OC)cc1 ZINC000046131052 570211990 /nfs/dbraw/zinc/21/19/90/570211990.db2.gz CBOOMGWIEMHFCF-SFHVURJKSA-N 0 0 381.476 3.635 50 30 GHEARN Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccccc1F ZINC000048264756 570225350 /nfs/dbraw/zinc/22/53/50/570225350.db2.gz FWRMDLJIIIHAPU-UHFFFAOYSA-N 0 0 395.463 3.639 50 30 GHEARN C=CCn1c(CN(C)Cc2cc(OC)ccc2O)nnc1SCC(=C)Cl ZINC000015069686 570246630 /nfs/dbraw/zinc/24/66/30/570246630.db2.gz LJBXPZQHBCQCOP-UHFFFAOYSA-N 0 0 394.928 3.655 50 30 GHEARN N#C[C@H](C(=O)c1cccc(NC(N)=O)c1)c1ncc(C(F)(F)F)cc1Cl ZINC000049396437 570263480 /nfs/dbraw/zinc/26/34/80/570263480.db2.gz DLRYGPDWKSRAFW-NSHDSACASA-N 0 0 382.729 3.734 50 30 GHEARN COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)CCCC4)cc1 ZINC000002292188 570281351 /nfs/dbraw/zinc/28/13/51/570281351.db2.gz VGONMECBFMCKBS-UHFFFAOYSA-N 0 0 383.498 3.950 50 30 in-vitro GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000002297895 570281591 /nfs/dbraw/zinc/28/15/91/570281591.db2.gz JORYTAKTHLTIRN-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1 ZINC000012909417 570291084 /nfs/dbraw/zinc/29/10/84/570291084.db2.gz VRTWDYLPYSFSLN-UHFFFAOYSA-N 0 0 398.528 3.615 50 30 GHEARN CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)cc2)cc1 ZINC000004871809 570352188 /nfs/dbraw/zinc/35/21/88/570352188.db2.gz XVWDBFQDANSBSI-KJPDKSBHSA-N 0 0 383.473 3.559 50 30 GHEARN C[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O ZINC000004955066 570381891 /nfs/dbraw/zinc/38/18/91/570381891.db2.gz QTZOBSDLLWUIKM-CZCKJXPVSA-N 0 0 386.408 3.588 50 30 GHEARN CC(C)c1ccc(OCC(=O)ONC(=N)c2ccc(Br)cc2)cc1 ZINC000004685111 570392901 /nfs/dbraw/zinc/39/29/01/570392901.db2.gz WXZSSTWWEAYHPK-UHFFFAOYSA-N 0 0 391.265 3.815 50 30 GHEARN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(Cl)c2Cl)cc1[N+](=O)[O-] ZINC000004699163 570394533 /nfs/dbraw/zinc/39/45/33/570394533.db2.gz LVENTWBWZDZRFX-CAOOACKPSA-N 0 0 388.232 3.522 50 30 GHEARN O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914762 570417789 /nfs/dbraw/zinc/41/77/89/570417789.db2.gz HQEKYGZCMPZLOV-PBHICJAKSA-N 0 0 380.375 3.738 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2)cc1OC ZINC000004914331 570417852 /nfs/dbraw/zinc/41/78/52/570417852.db2.gz OTXJSSIFTANOPH-DOTOQJQBSA-N 0 0 395.430 3.847 50 30 GHEARN C[C@@]12OC(=N)[C@@](C#N)([C@@H]1c1ccccc1)C(C#N)(C#N)[C@@H](c1cccc(F)c1)O2 ZINC000138009748 570426402 /nfs/dbraw/zinc/42/64/02/570426402.db2.gz HYQYXMBFHQUQBX-RMEPHLEKSA-N 0 0 386.386 3.948 50 30 GHEARN N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2)CC1 ZINC000038653582 570433407 /nfs/dbraw/zinc/43/34/07/570433407.db2.gz UHCJWCYKHPKAJX-UHFFFAOYSA-N 0 0 388.446 3.778 50 30 GHEARN Oc1ccc(Br)cc1C=NN1CCN(c2ccc(Cl)cc2)CC1 ZINC000245238187 570434616 /nfs/dbraw/zinc/43/46/16/570434616.db2.gz FMEGNWHPMLOVAM-UHFFFAOYSA-N 0 0 394.700 3.964 50 30 GHEARN N#Cc1nc(COc2ccc(F)cc2)oc1N1CCN(Cc2ccccc2)CC1 ZINC000054061546 570438470 /nfs/dbraw/zinc/43/84/70/570438470.db2.gz KDBMTBGGSOYBFT-UHFFFAOYSA-N 0 0 392.434 3.587 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c1 ZINC000005445787 570439794 /nfs/dbraw/zinc/43/97/94/570439794.db2.gz FGDSIKNQHHPPNV-FQEVSTJZSA-N 0 0 386.407 3.873 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000005578623 570447192 /nfs/dbraw/zinc/44/71/92/570447192.db2.gz JPEDRPITXUZAQU-KRWDZBQOSA-N 0 0 392.436 3.935 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000005649734 570450298 /nfs/dbraw/zinc/45/02/98/570450298.db2.gz HZEQUDKUOVXHIW-WPZNHYQYSA-N 0 0 393.390 3.575 50 30 GHEARN CCn1c(CN(C)[C@@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc21 ZINC000072308278 570527614 /nfs/dbraw/zinc/52/76/14/570527614.db2.gz RJXOGBKWUWLYRE-SFHVURJKSA-N 0 0 389.503 3.823 50 30 GHEARN C#CCOc1ccc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc1OC ZINC000002953959 570527885 /nfs/dbraw/zinc/52/78/85/570527885.db2.gz CZAQOJXZYNKNRC-WQRHYEAKSA-N 0 0 396.493 3.504 50 30 GHEARN COc1cccc(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cccc(OC)c2O)c1O ZINC000169509678 570529096 /nfs/dbraw/zinc/52/90/96/570529096.db2.gz ZKNAXCMGWQHLTL-PEFWBJBWSA-N 0 0 382.460 3.964 50 30 GHEARN COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)ccc1OCC#N ZINC000009972521 570563631 /nfs/dbraw/zinc/56/36/31/570563631.db2.gz GXDLRJHHGQTUDU-PDGQHHTCSA-N 0 0 379.441 3.988 50 30 GHEARN N#CC1(NC(=O)CNc2c(F)cc(Br)cc2Cl)CCCCC1 ZINC000225492324 570579890 /nfs/dbraw/zinc/57/98/90/570579890.db2.gz NVVBHYCHTJMNCS-UHFFFAOYSA-N 0 0 388.668 3.996 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)c1ccc(Br)cc1)NCC2 ZINC000005428014 570590826 /nfs/dbraw/zinc/59/08/26/570590826.db2.gz PZGIPTQFVQYCGL-WJDWOHSUSA-N 0 0 388.261 3.836 50 30 GHEARN Cc1cccnc1NC(=O)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000003101492 570597059 /nfs/dbraw/zinc/59/70/59/570597059.db2.gz CFCBMZCOXAHEJA-LLVKDONJSA-N 0 0 382.182 3.523 50 30 GHEARN N#Cc1cccc(NC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)c1 ZINC000005456426 570601283 /nfs/dbraw/zinc/60/12/83/570601283.db2.gz CKXJWSYZPBRILL-UHFFFAOYSA-N 0 0 383.407 3.726 50 30 GHEARN CO/N=C(/C[S@@](=O)c1ccc(Br)cc1)c1ccc(OC)cc1 ZINC000005526819 570625286 /nfs/dbraw/zinc/62/52/86/570625286.db2.gz JOVDEIQKDNPKBS-KNIWAEIXSA-N 0 0 382.279 3.616 50 30 GHEARN COc1cc(C#N)ccc1OCC(=O)c1ccc(CNC(=O)C(C)(C)C)s1 ZINC000006851100 570648519 /nfs/dbraw/zinc/64/85/19/570648519.db2.gz LKVYSDFQSOSURP-UHFFFAOYSA-N 0 0 386.473 3.552 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1CCc1ccccc1 ZINC000007980775 570659014 /nfs/dbraw/zinc/65/90/14/570659014.db2.gz KXACNQPBSOTMBY-QHCPKHFHSA-N 0 0 378.472 3.683 50 30 GHEARN COc1ccc(-c2nnc(Sc3ccc(C#N)cn3)n2C[C@H]2CCCO2)cc1 ZINC000024992746 570661755 /nfs/dbraw/zinc/66/17/55/570661755.db2.gz IBNPNPLTLXMHHG-QGZVFWFLSA-N 0 0 393.472 3.551 50 30 GHEARN O=C1C[C@H](c2cccs2)CC2=Nc3nonc3N[C@@H](c3ccc(O)cc3)C12 ZINC000012409603 570663175 /nfs/dbraw/zinc/66/31/75/570663175.db2.gz DIEFAULJNDTFRJ-DIFFPNOSSA-N 0 0 380.429 3.816 50 30 GHEARN N#Cc1ccc(-c2ccc(OC(=O)Cn3cnc4ccccc4c3=O)cc2)cc1 ZINC000005638306 570678324 /nfs/dbraw/zinc/67/83/24/570678324.db2.gz BBPDNFYNMUKIHA-UHFFFAOYSA-N 0 0 381.391 3.541 50 30 GHEARN C=CCNc1nnc(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)s1 ZINC000005784246 570689887 /nfs/dbraw/zinc/68/98/87/570689887.db2.gz WOVHNTGNCHWXBN-IWERZKIRSA-N 0 0 378.567 3.702 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccoc1C ZINC000006912444 570699458 /nfs/dbraw/zinc/69/94/58/570699458.db2.gz PBKUKCHXOWLHOU-UHFFFAOYSA-N 0 0 399.432 3.672 50 30 GHEARN C[C@H](c1ccon1)N(C)Cc1ccc(C(=O)Nc2nnc3ccccn32)cc1 ZINC000065381305 570763017 /nfs/dbraw/zinc/76/30/17/570763017.db2.gz QZRGMPMUSPAXFB-CQSZACIVSA-N 0 0 376.420 3.547 50 30 GHEARN Cc1c([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc(C#N)n1C ZINC000007088147 570784122 /nfs/dbraw/zinc/78/41/22/570784122.db2.gz RQQABHIQBDAIBH-NRFANRHFSA-N 0 0 386.411 3.705 50 30 GHEARN N=C(NOC(=O)c1ccccc1)c1ccccc1OCc1cnc(Cl)s1 ZINC000063111027 570795271 /nfs/dbraw/zinc/79/52/71/570795271.db2.gz PLVZAZKLBDXQSX-UHFFFAOYSA-N 0 0 387.848 3.853 50 30 GHEARN CCSc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1 ZINC000005875079 570800115 /nfs/dbraw/zinc/80/01/15/570800115.db2.gz KQFKEOCJBKQYTR-UHFFFAOYSA-N 0 0 391.547 3.526 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000005978292 570811094 /nfs/dbraw/zinc/81/10/94/570811094.db2.gz AXWNRJVBNLDIIL-GOSISDBHSA-N 0 0 380.400 3.973 50 30 GHEARN CCOc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OC ZINC000004503586 570817356 /nfs/dbraw/zinc/81/73/56/570817356.db2.gz YTCJXQAWLNDTPR-SSDVNMTOSA-N 0 0 383.473 3.626 50 30 GHEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1nccn1C)c1ccc(Cl)cc1 ZINC000036883767 570823463 /nfs/dbraw/zinc/82/34/63/570823463.db2.gz IOWYESDIZWHBJY-IFXJQAMLSA-N 0 0 394.862 3.618 50 30 GHEARN COc1cccc(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1O ZINC000004688185 570834161 /nfs/dbraw/zinc/83/41/61/570834161.db2.gz VLUJPXPGXQUSGY-UFFVCSGVSA-N 0 0 383.326 3.859 50 30 GHEARN COc1ccc(CN=Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 ZINC000004690028 570835466 /nfs/dbraw/zinc/83/54/66/570835466.db2.gz HQUJOQDDRONKMS-CIAFOILYSA-N 0 0 378.823 3.899 50 30 GHEARN CCc1sc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1C ZINC000032827920 570840610 /nfs/dbraw/zinc/84/06/10/570840610.db2.gz URORVKULXDAGGI-UHFFFAOYSA-N 0 0 393.516 3.621 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccnc2)o1 ZINC000004536688 570847055 /nfs/dbraw/zinc/84/70/55/570847055.db2.gz AZDUUAVSKYQIDB-HXUWFJFHSA-N 0 0 388.423 3.804 50 30 GHEARN CCOc1ccc(C2=Nc3ncnn3/C2=N/Cc2ccc(F)cc2)cc1OCC ZINC000102651049 570855507 /nfs/dbraw/zinc/85/55/07/570855507.db2.gz OFLNZKJLCORLSK-BSYVCWPDSA-N 0 0 393.422 3.796 50 30 GHEARN CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1 ZINC000006718476 570905502 /nfs/dbraw/zinc/90/55/02/570905502.db2.gz PCZLQMGFNUNVOM-UHFFFAOYSA-N 0 0 391.381 3.836 50 30 GHEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2csc(-c3cccs3)n2)c1 ZINC000040146469 570908382 /nfs/dbraw/zinc/90/83/82/570908382.db2.gz VUXNWMZTQFUFKH-UHFFFAOYSA-N 0 0 381.482 3.564 50 30 GHEARN C=CCSc1nnc(Cn2c3ccccc3sc2=O)n1-c1ccccc1 ZINC000004062240 570927739 /nfs/dbraw/zinc/92/77/39/570927739.db2.gz BOSYCQJPEYNHHN-UHFFFAOYSA-N 0 0 380.498 3.970 50 30 GHEARN CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(Cl)c3)S2)cc1 ZINC000016713104 570931715 /nfs/dbraw/zinc/93/17/15/570931715.db2.gz DZQSVHGCPHUKCU-RHLNUJDMSA-N 0 0 386.908 3.570 50 30 GHEARN C=CCOc1ccc(/C=C2/N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc1OC ZINC000002081029 570934287 /nfs/dbraw/zinc/93/42/87/570934287.db2.gz GTVSWZJKLOFLEP-MHWRWJLKSA-N 0 0 394.383 3.821 50 30 GHEARN N#Cc1ccccc1N1CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000046849725 570935076 /nfs/dbraw/zinc/93/50/76/570935076.db2.gz ZJPKMHMHPUYZGR-UHFFFAOYSA-N 0 0 389.377 3.809 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 ZINC000002415419 570947745 /nfs/dbraw/zinc/94/77/45/570947745.db2.gz FJCHXOFZOQWGMY-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(F)c2)cc1 ZINC000046131932 570987863 /nfs/dbraw/zinc/98/78/63/570987863.db2.gz GGSPWOMEGPNAJG-IBGZPJMESA-N 0 0 385.439 3.601 50 30 GHEARN C=CCn1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](c3ccc(F)c(OC)c3)O2)c(C)n1 ZINC000065384188 571000231 /nfs/dbraw/zinc/00/02/31/571000231.db2.gz CVQSCCABABSIIV-AHRSYUTCSA-N 0 0 387.455 3.623 50 30 GHEARN O=C(Nc1ccccc1)c1ccc(N=NCc2ccccc2O)c([N+](=O)[O-])c1 ZINC000252605113 571006521 /nfs/dbraw/zinc/00/65/21/571006521.db2.gz GFTBEBHMRIEAEG-UHFFFAOYSA-N 0 0 376.372 3.999 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000007763735 571033519 /nfs/dbraw/zinc/03/35/19/571033519.db2.gz QAHCELFKRLRWGJ-SGTLLEGYSA-N 0 0 389.550 3.877 50 30 GHEARN C=CCn1c(SCC(=O)c2cc(C)n(CC)c2C)nnc1-c1ccncc1 ZINC000006907598 571045741 /nfs/dbraw/zinc/04/57/41/571045741.db2.gz OBGDBQZZUABOQA-UHFFFAOYSA-N 0 0 381.505 3.939 50 30 GHEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CSc2nnc(C3CC3)[nH]2)c1C#N ZINC000011494887 571048908 /nfs/dbraw/zinc/04/89/08/571048908.db2.gz XVPDXAUWRRANKM-UHFFFAOYSA-N 0 0 392.488 3.692 50 30 GHEARN C/C(=N/O)c1ccc(NC2=C(N3CCCC3)C(=O)c3ccccc3C2=O)cc1 ZINC000100433686 837504764 /nfs/dbraw/zinc/50/47/64/837504764.db2.gz QNNSRANOCTVEGC-OYKKKHCWSA-N 0 0 375.428 3.683 50 30 GHEARN C=CCC(=O)N1CCc2c(cnc(C)c2-c2noc([C@H]3CC34CCCC4)n2)C1 ZINC000019885246 839871553 /nfs/dbraw/zinc/87/15/53/839871553.db2.gz CTKOPNQVWPAMNO-QGZVFWFLSA-N 0 0 378.476 3.949 50 30 GHEARN CC(=O)N(Cc1ccccc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000004957513 843158479 /nfs/dbraw/zinc/15/84/79/843158479.db2.gz RBDYEKDJXBQJFM-UHFFFAOYSA-N 0 0 388.467 3.812 50 30 GHEARN Cn1ncc(Br)c1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000002779098 861609339 /nfs/dbraw/zinc/60/93/39/861609339.db2.gz YFNHNMVJFNPWSY-UHFFFAOYSA-N 0 0 379.283 3.637 50 30 GHEARN Cc1c(Br)c(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nn1C ZINC000002782177 861615453 /nfs/dbraw/zinc/61/54/53/861615453.db2.gz JHWHFMIOJUSNHD-QMMMGPOBSA-N 0 0 393.310 3.801 50 30 GHEARN COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1 ZINC000137332212 850255168 /nfs/dbraw/zinc/25/51/68/850255168.db2.gz MYEJOKLXXLVMPR-STNHEDLKSA-N 0 0 382.441 3.536 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)CCSc1ccccc1Cl ZINC000003297514 862318254 /nfs/dbraw/zinc/31/82/54/862318254.db2.gz GZEBEMYUFXANDU-UHFFFAOYSA-N 0 0 380.878 3.937 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCSc2ccccc21 ZINC000031792091 862692753 /nfs/dbraw/zinc/69/27/53/862692753.db2.gz JPNNNBRRGBEDPU-SFHVURJKSA-N 0 0 391.500 3.504 50 30 GHEARN CCOc1ccc2cc(/C=N/N3C(=O)[C@H]4C=CC=C[C@H]4N=C3C)c(Cl)nc2c1 ZINC000004031491 862726777 /nfs/dbraw/zinc/72/67/77/862726777.db2.gz XFXHYVCAKLRVTI-VXQPMKGYSA-N 0 0 394.862 3.992 50 30 GHEARN C#CCn1c2ccccc2nc1[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 ZINC000004033596 862728226 /nfs/dbraw/zinc/72/82/26/862728226.db2.gz WEDIWGQHUVUBEV-AWEZNQCLSA-N 0 0 379.847 3.852 50 30 GHEARN Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C#Cc2ccccn2)c1 ZINC000040051057 856641243 /nfs/dbraw/zinc/64/12/43/856641243.db2.gz FLJVCNMHWKOWMP-UHFFFAOYSA-N 0 0 379.423 3.623 50 30 GHEARN CC(C)(C)C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccccc1 ZINC000040134270 856676126 /nfs/dbraw/zinc/67/61/26/856676126.db2.gz JVHWVKKZAWRPGA-HXUWFJFHSA-N 0 0 398.528 3.767 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(F)c3)C2)cc1 ZINC000009013231 856703880 /nfs/dbraw/zinc/70/38/80/856703880.db2.gz VAGMODVMQRSINV-VFNWGFHPSA-N 0 0 390.418 3.842 50 30 GHEARN COc1ccc(-c2csc(C3=C(N)N(c4cccc(OC)c4)CC3=O)n2)cc1 ZINC000009422037 857195670 /nfs/dbraw/zinc/19/56/70/857195670.db2.gz PPDCSDHSGSZJRH-UHFFFAOYSA-N 0 0 393.468 3.544 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2cccnc2Sc2ccccc2)CCCCC1 ZINC000007984143 862963789 /nfs/dbraw/zinc/96/37/89/862963789.db2.gz HERFPLDVWCSJNJ-UHFFFAOYSA-N 0 0 395.484 3.732 50 30 GHEARN N#Cc1ccccc1OCC(=O)Nc1ncccc1C(=O)c1ccc(F)cc1 ZINC000328595057 860184526 /nfs/dbraw/zinc/18/45/26/860184526.db2.gz JPYOUTRSGLLJTJ-UHFFFAOYSA-N 0 0 375.359 3.990 50 30 GHEARN N#Cc1nc(-c2cccc(F)c2)oc1NC[C@H](c1cccs1)N1CCOCC1 ZINC000096346385 860894775 /nfs/dbraw/zinc/89/47/75/860894775.db2.gz WICJZIJNAFPPOU-QGZVFWFLSA-N 0 0 398.463 3.899 50 30 GHEARN Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4ccc(C#N)cc4)no3)cc2c1 ZINC000096373295 860907388 /nfs/dbraw/zinc/90/73/88/860907388.db2.gz RGNLRYDAGHGBDE-UHFFFAOYSA-N 0 0 385.427 3.713 50 30 GHEARN O=C1Oc2ccccc2C(=O)C1=CNCCNc1ccnc2cc(Cl)ccc21 ZINC000825571629 864459756 /nfs/dbraw/zinc/45/97/56/864459756.db2.gz HMKUHNZKZYLBCB-FOWTUZBSSA-N 0 0 393.830 3.576 50 30 GHEARN COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC ZINC000214079559 897952068 /nfs/dbraw/zinc/95/20/68/897952068.db2.gz FJGZAPWATMCVRC-UHFFFAOYSA-N 0 0 395.850 3.880 50 30 GHEARN CSCC(=O)N1CCC[C@H]1c1ccc(C(=O)Nc2cccc(C#N)c2)s1 ZINC000020119751 900152777 /nfs/dbraw/zinc/15/27/77/900152777.db2.gz JCIJYQMNYZGIQQ-HNNXBMFYSA-N 0 0 385.514 3.899 50 30 GHEARN COc1cc(C=CC(=O)O[C@H](C)C(=O)c2ccc(C)cc2)ccc1OCC#N ZINC000104318717 904571075 /nfs/dbraw/zinc/57/10/75/904571075.db2.gz UWXYXTUSNOBVEZ-MRDWYFFCSA-N 0 0 379.412 3.734 50 30 GHEARN C=CCc1cc(C(=O)N2CCC[C@@H](CNC(=O)c3ccsc3)C2)ccc1OC ZINC000952961352 904640195 /nfs/dbraw/zinc/64/01/95/904640195.db2.gz INEGQPAUIXTXJV-INIZCTEOSA-N 0 0 398.528 3.767 50 30 GHEARN Cc1ccccc1CN(C[C@@H]1CCCO1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000952979900 904659743 /nfs/dbraw/zinc/65/97/43/904659743.db2.gz PDUHMTFFTBSNCR-QHCPKHFHSA-N 0 0 391.511 3.939 50 30 GHEARN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000005163377 906343601 /nfs/dbraw/zinc/34/36/01/906343601.db2.gz UEXVOWYQFWDWPJ-CYBMUJFWSA-N 0 0 382.486 3.603 50 30 GHEARN COc1cccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 ZINC000097993426 916049681 /nfs/dbraw/zinc/04/96/81/916049681.db2.gz MJBVTROWZMAGTE-JYRVWZFOSA-N 0 0 385.485 3.766 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NC1C[C@@H]2CC=C[C@@H]12 ZINC000254705625 916893727 /nfs/dbraw/zinc/89/37/27/916893727.db2.gz KLANTZAZLUKKIA-XJKSGUPXSA-N 0 0 398.444 3.760 50 30 GHEARN CN(C)C(=O)COc1ccc(C(=O)/C=C/c2csc(Br)c2)cc1 ZINC000012984796 928389793 /nfs/dbraw/zinc/38/97/93/928389793.db2.gz IQVZKHJDINOUFZ-FPYGCLRLSA-N 0 0 394.290 3.874 50 30 GHEARN CCc1ccc(CN2CCc3c(C(=O)N4CCC[C@@H](C#N)C4)csc3C2)nc1 ZINC000426593889 529643230 /nfs/dbraw/zinc/64/32/30/529643230.db2.gz XKCLAQYYZUTEQR-KRWDZBQOSA-N 0 0 394.544 3.640 50 30 GHEARN S=C1N=NC(COc2ccccc2)N1N=Cc1ccc(Br)cc1 ZINC000001300798 212234211 /nfs/dbraw/zinc/23/42/11/212234211.db2.gz FMBFBOMSPIWTGM-VCHYOVAHSA-N 0 0 389.278 3.791 50 30 GHEARN COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(F)cc2F)C[C@H]1c1ccc(OC)cc1 ZINC000001079993 212215232 /nfs/dbraw/zinc/21/52/32/212215232.db2.gz RAJVALZDSQTAET-JXFKEZNVSA-N 0 0 387.382 3.815 50 30 GHEARN CN(C)C(=O)Oc1cccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)c1 ZINC000001004243 212204458 /nfs/dbraw/zinc/20/44/58/212204458.db2.gz VQJVMNODPMMHGH-UHFFFAOYSA-N 0 0 396.410 3.540 50 30 GHEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccccc1Br ZINC000000958082 212199365 /nfs/dbraw/zinc/19/93/65/212199365.db2.gz RTKYMFYVKLHGNJ-UHFFFAOYSA-N 0 0 386.274 3.775 50 30 GHEARN COc1ccc(/C=C2\Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)c(OC)c1 ZINC000006167235 212147516 /nfs/dbraw/zinc/14/75/16/212147516.db2.gz QFFKNSFWTLVRDB-ZDLGFXPLSA-N 0 0 383.400 3.689 50 30 biogenic GHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2c3ccccc3C[C@@H]2C)c1C#N ZINC000229675194 212115806 /nfs/dbraw/zinc/11/58/06/212115806.db2.gz PVUSWTYKDNABPX-HNAYVOBHSA-N 0 0 392.503 3.545 50 30 GHEARN C=CCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 ZINC000002407696 212102721 /nfs/dbraw/zinc/10/27/21/212102721.db2.gz GCSUTNWOCBASMU-UHFFFAOYSA-N 0 0 398.875 3.839 50 30 GHEARN C=CCN1C(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S ZINC000001200497 212101896 /nfs/dbraw/zinc/10/18/96/212101896.db2.gz XISSNNSICYEOKN-JLHYYAGUSA-N 0 0 383.385 3.508 50 30 GHEARN C=CCn1c(=O)c2sc(-c3ccccc3)cc2nc1S[C@H]1CCOC1=O ZINC000012856971 212097883 /nfs/dbraw/zinc/09/78/83/212097883.db2.gz MUHLPVRCFCNXNV-AWEZNQCLSA-N 0 0 384.482 3.719 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1 ZINC000006855728 212083315 /nfs/dbraw/zinc/08/33/15/212083315.db2.gz QHHXACJBHQNUOF-FMIVXFBMSA-N 0 0 388.514 3.763 50 30 GHEARN CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cccc(C#N)c2)cc1 ZINC000003342106 220630672 /nfs/dbraw/zinc/63/06/72/220630672.db2.gz NLFBSTKFLLHWAD-UHFFFAOYSA-N 0 0 392.488 3.607 50 30 GHEARN C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4Cl)c(=O)n3n2)cc1 ZINC000003649264 220662936 /nfs/dbraw/zinc/66/29/36/220662936.db2.gz OVARKBYUDOJGRT-ATVHPVEESA-N 0 0 395.871 3.584 50 30 GHEARN CCOC(=O)N1CCC2(CC1)[C@@H](C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N ZINC000004283077 220700465 /nfs/dbraw/zinc/70/04/65/220700465.db2.gz ZURROFZOBKEEGP-IGDKPHCXSA-N 0 0 395.503 3.674 50 30 GHEARN c1ccc2cc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)ccc2c1 ZINC000005093813 220828171 /nfs/dbraw/zinc/82/81/71/220828171.db2.gz OHGZPIXZLVDECG-XQNSMLJCSA-N 0 0 387.491 3.671 50 30 GHEARN COc1cc(C#N)ccc1O[C@H](C)C(=O)Nc1cccc(Br)c1 ZINC000007858376 221015099 /nfs/dbraw/zinc/01/50/99/221015099.db2.gz VVAIGAPPXSHLPY-LLVKDONJSA-N 0 0 375.222 3.735 50 30 GHEARN Cc1nc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(C#N)c(C)c1C ZINC000008190484 221030500 /nfs/dbraw/zinc/03/05/00/221030500.db2.gz KRZLDQWZFPIHGX-OAHLLOKOSA-N 0 0 397.500 3.619 50 30 GHEARN CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C)cc2F)nc1C ZINC000008776634 221058737 /nfs/dbraw/zinc/05/87/37/221058737.db2.gz BVXDDBUDSRAEPJ-UHFFFAOYSA-N 0 0 387.436 3.617 50 30 GHEARN C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccccn3)c(C)c12 ZINC000008792450 221060501 /nfs/dbraw/zinc/06/05/01/221060501.db2.gz LZHUVSYGMBFAOB-UHFFFAOYSA-N 0 0 378.428 3.941 50 30 biogenic GHEARN N#Cc1c(N)n[nH]c1CCCNc1ncnc2scc(-c3ccc(F)cc3)c21 ZINC000009512901 221082625 /nfs/dbraw/zinc/08/26/25/221082625.db2.gz ULRUZAUBULXGMZ-UHFFFAOYSA-N 0 0 393.451 3.719 50 30 GHEARN Cc1c(C#N)c2ccccc2n1CC(=O)N[C@H](C)c1ccc2c(c1)OCCCO2 ZINC000009028114 221068068 /nfs/dbraw/zinc/06/80/68/221068068.db2.gz BXMOGYWJLPLUNS-OAHLLOKOSA-N 0 0 389.455 3.860 50 30 GHEARN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1CC(C)C ZINC000009699269 221090006 /nfs/dbraw/zinc/09/00/06/221090006.db2.gz QKASSURDPAFANK-UHFFFAOYSA-N 0 0 389.550 3.785 50 30 GHEARN Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1 ZINC000012418326 221189918 /nfs/dbraw/zinc/18/99/18/221189918.db2.gz XREADFZFRSSQPV-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN N#Cc1cc(F)ccc1NC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000012759432 221226696 /nfs/dbraw/zinc/22/66/96/221226696.db2.gz WDIYEGKJTZFJTO-UHFFFAOYSA-N 0 0 397.435 3.788 50 30 GHEARN CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)cc1 ZINC000012936717 221248451 /nfs/dbraw/zinc/24/84/51/221248451.db2.gz HCRJJIRNMIVALI-UHFFFAOYSA-N 0 0 399.516 3.707 50 30 GHEARN N#Cc1ccccc1/C=C/C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000013002577 221254973 /nfs/dbraw/zinc/25/49/73/221254973.db2.gz MLSKPHSDQAQKRO-MDZDMXLPSA-N 0 0 388.496 3.526 50 30 GHEARN N#Cc1oc2ccccc2c1NC(=O)CSc1ncn(-c2ccccc2)n1 ZINC000014805445 221317205 /nfs/dbraw/zinc/31/72/05/221317205.db2.gz OGDPNHQCRPYABA-UHFFFAOYSA-N 0 0 375.413 3.616 50 30 GHEARN COc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccc(C#N)cc3)sc2c1 ZINC000016851072 221373408 /nfs/dbraw/zinc/37/34/08/221373408.db2.gz UMWBTQLUXQGBQE-UHFFFAOYSA-N 0 0 389.440 3.923 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000019138174 221399284 /nfs/dbraw/zinc/39/92/84/221399284.db2.gz POCNSYPRTDRBEE-HXUWFJFHSA-N 0 0 386.407 3.879 50 30 GHEARN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000018088421 221386987 /nfs/dbraw/zinc/38/69/87/221386987.db2.gz DLXCLHSEPXIXHC-MYNGYRLFSA-N 0 0 376.415 3.955 50 30 GHEARN O=c1[nH][nH]c2c1[C@@H](c1cccc(O)c1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196468 221389831 /nfs/dbraw/zinc/38/98/31/221389831.db2.gz QPZZKDHDHLZBSG-ZBEGNZNMSA-N 0 0 379.441 3.841 50 30 GHEARN CC1(C)CC(=O)C2C(=Nc3nc(N)nn3[C@H]2c2ccc(C(F)(F)F)cc2)C1 ZINC000018200679 221390669 /nfs/dbraw/zinc/39/06/69/221390669.db2.gz SYRBITNMSNBEOA-AWEZNQCLSA-N 0 0 377.370 3.537 50 30 GHEARN CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(C(=O)OC)cc3)S2)cc1 ZINC000018254770 221391139 /nfs/dbraw/zinc/39/11/39/221391139.db2.gz LWTATSWBPPCZSK-ATVHPVEESA-N 0 0 382.441 3.764 50 30 GHEARN Cc1ccc(NC(=S)N2CCCN(c3ccc(C#N)cn3)CC2)cc1Cl ZINC000020230471 221478016 /nfs/dbraw/zinc/47/80/16/221478016.db2.gz WSXGHFYYLBYLFI-UHFFFAOYSA-N 0 0 385.924 3.824 50 30 GHEARN COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(C3CC3)C4)C2=O)c(OC)c1 ZINC000062001283 533240211 /nfs/dbraw/zinc/24/02/11/533240211.db2.gz XCDXSZASSBJQJT-AWQFTUOYSA-N 0 0 393.439 3.943 50 30 biogenic GHEARN CCN(C(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1)c1ccccc1 ZINC000058018591 136154132 /nfs/dbraw/zinc/15/41/32/136154132.db2.gz WNIOLEMQLLWGIE-UHFFFAOYSA-N 0 0 378.432 3.736 50 30 GHEARN Cc1cc(C)c(C#N)c(N2CCC[C@@H](c3cc(N4CCCC4)nc(C)n3)C2)n1 ZINC000072462492 136171176 /nfs/dbraw/zinc/17/11/76/136171176.db2.gz AJIJWWCXDZUUGC-GOSISDBHSA-N 0 0 376.508 3.653 50 30 GHEARN Cc1cc(C)c2ccc(C(=O)N3CC(=O)N(c4ccccc4C#N)C[C@@H]3C)cc2n1 ZINC000082146725 136174062 /nfs/dbraw/zinc/17/40/62/136174062.db2.gz ULNWYKSVKNIHHI-KRWDZBQOSA-N 0 0 398.466 3.601 50 30 GHEARN C[C@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccc2c(c1)OCCCO2 ZINC000039766091 221894537 /nfs/dbraw/zinc/89/45/37/221894537.db2.gz KEHQWVANHTVQDF-HNNXBMFYSA-N 0 0 375.428 3.552 50 30 GHEARN CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)C1 ZINC000055160347 222016822 /nfs/dbraw/zinc/01/68/22/222016822.db2.gz FUCWYNLQBQGNQN-LJQANCHMSA-N 0 0 392.455 3.553 50 30 GHEARN CC[C@H](NC(=O)Cn1cc(C#N)c2ccccc21)c1ccc2c(c1)OCCCO2 ZINC000064987003 222092470 /nfs/dbraw/zinc/09/24/70/222092470.db2.gz MDCUKALUJOKJCM-IBGZPJMESA-N 0 0 389.455 3.942 50 30 GHEARN C#CCN(Cc1ccco1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1 ZINC000013595125 518262453 /nfs/dbraw/zinc/26/24/53/518262453.db2.gz KHOSSDCVKPSWHD-UHFFFAOYSA-N 0 0 388.782 3.915 50 30 GHEARN C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC ZINC000006387884 518320165 /nfs/dbraw/zinc/32/01/65/518320165.db2.gz CBJHHGBOGUBMSV-JXAWBTAJSA-N 0 0 392.480 3.702 50 30 GHEARN C=CCCC(=O)NC[C@H]1Cc2cc(-c3ccnc(SC)n3)cc(Cl)c2O1 ZINC000012038248 518694846 /nfs/dbraw/zinc/69/48/46/518694846.db2.gz AOSBPRJVFYFRFR-CQSZACIVSA-N 0 0 389.908 3.905 50 30 GHEARN C=CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1nc2c(s1)CCCC2 ZINC000023174835 518737628 /nfs/dbraw/zinc/73/76/28/518737628.db2.gz ZYVUYONINQSVGN-AWEZNQCLSA-N 0 0 399.491 3.733 50 30 GHEARN C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccco4)sc3C)cc21 ZINC000019820247 518836249 /nfs/dbraw/zinc/83/62/49/518836249.db2.gz RDHCDTXRRNRBJO-UHFFFAOYSA-N 0 0 395.440 3.875 50 30 GHEARN C=CCNC(=O)[C@H]1CC[C@@H](c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1 ZINC000034716096 518929519 /nfs/dbraw/zinc/92/95/19/518929519.db2.gz PSGWJIBHZBXVER-HKUYNNGSSA-N 0 0 375.488 3.699 50 30 GHEARN CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 ZINC000008008205 518946102 /nfs/dbraw/zinc/94/61/02/518946102.db2.gz BAQHPPPTOOUIFF-OAHLLOKOSA-N 0 0 393.487 3.572 50 30 GHEARN C=CCc1cccc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c(=O)oc21 ZINC000005043331 519143880 /nfs/dbraw/zinc/14/38/80/519143880.db2.gz MDZIAWQCHYAAKF-UHFFFAOYSA-N 0 0 393.439 3.511 50 30 biogenic GHEARN C=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@H]1CCCO1 ZINC000014978968 519177403 /nfs/dbraw/zinc/17/74/03/519177403.db2.gz SRFZCZGEKSESHW-BQHJZSHBSA-N 0 0 384.549 3.880 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccco1 ZINC000004814698 519225422 /nfs/dbraw/zinc/22/54/22/519225422.db2.gz ZGIYUSURWUAOAP-UHFFFAOYSA-N 0 0 375.479 3.528 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(OC)cc2F)nc2ccccc2c1=O ZINC000003251505 519231716 /nfs/dbraw/zinc/23/17/16/519231716.db2.gz PVJBZKBFISMDCY-UHFFFAOYSA-N 0 0 384.432 3.705 50 30 GHEARN C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100909653 519261486 /nfs/dbraw/zinc/26/14/86/519261486.db2.gz ZUMMAEHOUWRRTG-MSUUIHNZSA-N 0 0 375.431 3.608 50 30 GHEARN C=CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)/C=C/c1ccccc1 ZINC000100874911 519262876 /nfs/dbraw/zinc/26/28/76/519262876.db2.gz KNYVBZKVUYOXQE-NZXQABLRSA-N 0 0 377.469 3.988 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nn(-c2ccccc2)c(=S)s1 ZINC000003364118 519807653 /nfs/dbraw/zinc/80/76/53/519807653.db2.gz BRLQPMCYTLZCFE-MRXNPFEDSA-N 0 0 378.548 3.810 50 30 GHEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc2c(s1)-c1ccccc1OC2 ZINC000005304667 519829018 /nfs/dbraw/zinc/82/90/18/519829018.db2.gz FRUPJEIUUFIJQW-FQEVSTJZSA-N 0 0 384.457 3.519 50 30 GHEARN CCNC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)c(OCC)c1 ZINC000004550664 519902615 /nfs/dbraw/zinc/90/26/15/519902615.db2.gz JVJLBTKUTBGDMU-WSDLNYQXSA-N 0 0 375.469 3.621 50 30 GHEARN CCCCCCCOC(=O)C1=C(C)N=C2N=CNN2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000059525757 520059423 /nfs/dbraw/zinc/05/94/23/520059423.db2.gz UIYVBFUMWLLEJA-SFHVURJKSA-N 0 0 399.451 3.642 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC ZINC000100434615 520206250 /nfs/dbraw/zinc/20/62/50/520206250.db2.gz IITJUZWHNJCPRI-IBGZPJMESA-N 0 0 385.460 3.625 50 30 GHEARN CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 ZINC000004062856 520488137 /nfs/dbraw/zinc/48/81/37/520488137.db2.gz QWIXVEQLBBALQG-NRFANRHFSA-N 0 0 399.487 3.633 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000100562249 520504564 /nfs/dbraw/zinc/50/45/64/520504564.db2.gz COUUWJKUAUDZSD-GOSISDBHSA-N 0 0 390.395 3.726 50 30 GHEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2ccccn2)C2=C(CCCC2=O)N1 ZINC000027547541 520809302 /nfs/dbraw/zinc/80/93/02/520809302.db2.gz UOQHLIRHAPPHEY-NRFANRHFSA-N 0 0 377.419 3.827 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000025761323 520813080 /nfs/dbraw/zinc/81/30/80/520813080.db2.gz BGAOLMZDTXASBZ-FQEVSTJZSA-N 0 0 388.471 3.719 50 30 GHEARN CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1 ZINC000004626431 521169492 /nfs/dbraw/zinc/16/94/92/521169492.db2.gz VSSAUAPBRXWTHR-IFXJQAMLSA-N 0 0 375.465 3.902 50 30 GHEARN CCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O ZINC000009206623 521703383 /nfs/dbraw/zinc/70/33/83/521703383.db2.gz AGDUDBDPMMNHGN-UHFFFAOYSA-N 0 0 399.468 3.606 50 30 GHEARN COc1cc(/C=N/C2C3(C)CN4CC2(C)CN(C3)C4c2ccccc2)ccc1O ZINC000032103557 521985033 /nfs/dbraw/zinc/98/50/33/521985033.db2.gz GSTCVPHZRBRXRJ-BRJLIKDPSA-N 0 0 391.515 3.545 50 30 GHEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1 ZINC000004372772 521993906 /nfs/dbraw/zinc/99/39/06/521993906.db2.gz YFMIVLUTVPHAPD-PXLXIMEGSA-N 0 0 396.468 3.587 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)c1 ZINC000058140486 522191307 /nfs/dbraw/zinc/19/13/07/522191307.db2.gz ZSHIBVLLTJCQCE-IRXDYDNUSA-N 0 0 392.455 3.514 50 30 GHEARN COC(=O)C(C(=O)CSc1ccc(F)cc1F)=C1Nc2ccccc2N1 ZINC000019298566 522743916 /nfs/dbraw/zinc/74/39/16/522743916.db2.gz LZOONWCPWSJKCM-UHFFFAOYSA-N 0 0 376.384 3.548 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br ZINC000019772557 522881048 /nfs/dbraw/zinc/88/10/48/522881048.db2.gz ONDGPJIPBLZDKC-INIZCTEOSA-N 0 0 376.250 3.590 50 30 GHEARN COC(=O)C1=C(Nc2cccc(C)c2)SC(=Cc2ccc(O)c(OC)c2)C1=O ZINC000036257334 522895560 /nfs/dbraw/zinc/89/55/60/522895560.db2.gz XDGXJLNKLPZEIH-GZTJUZNOSA-N 0 0 397.452 3.863 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(C)cc2O)C1=O ZINC000036257236 522898118 /nfs/dbraw/zinc/89/81/18/522898118.db2.gz AGFQNSOUJJXDSY-GZTJUZNOSA-N 0 0 397.452 3.863 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Cl)cc1 ZINC000102799900 523274043 /nfs/dbraw/zinc/27/40/43/523274043.db2.gz BWFCVHPKOFBTEA-GROYHEBESA-N 0 0 389.835 3.700 50 30 GHEARN COP(=O)(OC)C(C)(C)CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000098086602 523309574 /nfs/dbraw/zinc/30/95/74/523309574.db2.gz NAOINMCRMAKRGH-XNTDXEJSSA-N 0 0 388.317 3.945 50 30 GHEARN CC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O ZINC000002331221 523421423 /nfs/dbraw/zinc/42/14/23/523421423.db2.gz SBXPPTLIBVNPQD-HTIXJGPSSA-N 0 0 397.500 3.948 50 30 GHEARN CN=C(Nc1ccc(Cl)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000100578546 523672595 /nfs/dbraw/zinc/67/25/95/523672595.db2.gz YSWFTCJAYKCNSU-HNNXBMFYSA-N 0 0 391.855 3.751 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cccc(Cl)c1 ZINC000013004927 523791544 /nfs/dbraw/zinc/79/15/44/523791544.db2.gz RHNSHADGDWWNCT-GOSISDBHSA-N 0 0 385.847 3.873 50 30 GHEARN CCc1ccc(Nc2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s2)cc1 ZINC000003461275 523996614 /nfs/dbraw/zinc/99/66/14/523996614.db2.gz OQTSHJGKJCLURF-GOSISDBHSA-N 0 0 389.550 3.991 50 30 GHEARN COc1cccc([C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1OC ZINC000033768116 524133502 /nfs/dbraw/zinc/13/35/02/524133502.db2.gz IJYGJKUWMLXRCG-VSKRKVRLSA-N 0 0 399.450 3.694 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)COc2c(C)cc(C)cc2C)cc1 ZINC000006551372 524895330 /nfs/dbraw/zinc/89/53/30/524895330.db2.gz FHUTXXFZGQHOJH-UHFFFAOYSA-N 0 0 394.471 3.789 50 30 GHEARN Cc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000004402095 525039834 /nfs/dbraw/zinc/03/98/34/525039834.db2.gz XXNWXPYOJIDORD-CJLVFECKSA-N 0 0 379.512 3.607 50 30 GHEARN Cc1ccccc1CN1C(=O)[C@H](C)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1 ZINC000013596279 525132034 /nfs/dbraw/zinc/13/20/34/525132034.db2.gz HXHABZZNRCROAT-FAOJVVDFSA-N 0 0 382.445 3.757 50 30 GHEARN Cc1cccn2c(=O)c(/C=N/Cc3cccnc3)c(NCc3ccccc3)nc12 ZINC000001467667 525458292 /nfs/dbraw/zinc/45/82/92/525458292.db2.gz MOGIXYSLURXSBK-PCLIKHOPSA-N 0 0 383.455 3.629 50 30 GHEARN COc1cccc(CN2CCN(C(=S)NCc3ccc(Cl)cc3)CC2)c1 ZINC000013519200 525940874 /nfs/dbraw/zinc/94/08/74/525940874.db2.gz ULFSEZIPIRNWAN-UHFFFAOYSA-N 0 0 389.952 3.952 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(C)(=O)=O)ccc1C ZINC000007989713 526336437 /nfs/dbraw/zinc/33/64/37/526336437.db2.gz JEVUXKJVQFGUFO-UHFFFAOYSA-N 0 0 383.922 3.942 50 30 GHEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(CC)cc1 ZINC000007759581 526380912 /nfs/dbraw/zinc/38/09/12/526380912.db2.gz VRLXKBBXXZMSRW-UHFFFAOYSA-N 0 0 377.444 3.893 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)CCCC1 ZINC000007654911 526437467 /nfs/dbraw/zinc/43/74/67/526437467.db2.gz ZETSUZGUKRWUBJ-UHFFFAOYSA-N 0 0 380.828 3.803 50 30 GHEARN N#CCCCCS(=O)(=O)N1CCCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000095465301 526444304 /nfs/dbraw/zinc/44/43/04/526444304.db2.gz MIVFQJMSEWENME-UHFFFAOYSA-N 0 0 390.336 3.529 50 30 GHEARN O=C(Oc1ccccc1/C=N/N=C1\SCC(=O)N1c1cccc(F)c1)C1CC1 ZINC000001044757 526447644 /nfs/dbraw/zinc/44/76/44/526447644.db2.gz GZHIOFRMPHKICN-JOVIJJHYSA-N 0 0 397.431 3.611 50 30 GHEARN N#CCc1cccc(C(=O)Nc2cnn(-c3ccccc3Br)c2)c1 ZINC000095440439 526487657 /nfs/dbraw/zinc/48/76/57/526487657.db2.gz VIQGKVGHUFAOPB-UHFFFAOYSA-N 0 0 381.233 3.953 50 30 GHEARN N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000006610804 526733788 /nfs/dbraw/zinc/73/37/88/526733788.db2.gz NTBJIWIVGHHXJF-UHFFFAOYSA-N 0 0 387.439 3.725 50 30 GHEARN Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ONC(=O)Cc1ccccc1 ZINC000001048681 526843859 /nfs/dbraw/zinc/84/38/59/526843859.db2.gz DBUKZGCTNJNCKD-UHFFFAOYSA-N 0 0 388.782 3.873 50 30 GHEARN C=CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 ZINC000009764108 527012911 /nfs/dbraw/zinc/01/29/11/527012911.db2.gz FORVZQHWJZJINS-UHFFFAOYSA-N 0 0 379.507 3.579 50 30 GHEARN O=C1N/C(=N\N=C\c2ccccn2)S[C@H]1Cc1cccc(SC(F)F)c1 ZINC000017015591 527043405 /nfs/dbraw/zinc/04/34/05/527043405.db2.gz CIZCEUDVSNCUDP-MNUWJXFPSA-N 0 0 392.456 3.561 50 30 GHEARN CC(=O)Oc1ccc(/C(C)=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 ZINC000020191095 527118243 /nfs/dbraw/zinc/11/82/43/527118243.db2.gz BRTGXFXZCNIBBI-KQWNVCNZSA-N 0 0 385.895 3.807 50 30 GHEARN O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1 ZINC000230141516 527455388 /nfs/dbraw/zinc/45/53/88/527455388.db2.gz LDHBXBLDGZQULU-ODCIPOBUSA-N 0 0 385.196 3.662 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(C)c1)Nc1ccccc1 ZINC000032973489 527622117 /nfs/dbraw/zinc/62/21/17/527622117.db2.gz ABMFSQCFSJEHMR-UHFFFAOYSA-N 0 0 389.503 3.786 50 30 GHEARN Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccccc1)Nc1cccc(F)c1 ZINC000032973752 527623481 /nfs/dbraw/zinc/62/34/81/527623481.db2.gz YRZDSOOXRMWPEX-UHFFFAOYSA-N 0 0 393.466 3.617 50 30 GHEARN Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccccc1)Nc1ccc(C)cc1 ZINC000032972644 527628698 /nfs/dbraw/zinc/62/86/98/527628698.db2.gz NHBSZBTTXJWUKT-UHFFFAOYSA-N 0 0 375.476 3.743 50 30 GHEARN CCN(CC)c1ccc([C@@H]2C3C(=O)CCCC3=Nc3nc(SC)nn32)cc1 ZINC000004412222 528313284 /nfs/dbraw/zinc/31/32/84/528313284.db2.gz YQEWPIRPFSEQCR-GOSISDBHSA-N 0 0 383.521 3.868 50 30 GHEARN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/c1ccccc1OC ZINC000096936299 528954689 /nfs/dbraw/zinc/95/46/89/528954689.db2.gz MSVIJWXBWHBVFS-MLSMKVKPSA-N 0 0 397.500 3.984 50 30 GHEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)cc2)c1 ZINC000046128274 570210573 /nfs/dbraw/zinc/21/05/73/570210573.db2.gz UANMIOLBUWNZNW-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN COc1ccc(NC(=NC(=O)c2ccc(C)c(C)c2)NC[C@H]2CCCO2)cc1 ZINC000046130864 570211649 /nfs/dbraw/zinc/21/16/49/570211649.db2.gz JUSFIPSRKRRWMI-HXUWFJFHSA-N 0 0 381.476 3.689 50 30 GHEARN Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1cccc(F)c1 ZINC000047991979 570216652 /nfs/dbraw/zinc/21/66/52/570216652.db2.gz YTGVZTMCIWIZBH-UHFFFAOYSA-N 0 0 383.404 3.994 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1 ZINC000012654194 570238104 /nfs/dbraw/zinc/23/81/04/570238104.db2.gz KOLZUBHIBNXVNT-UHFFFAOYSA-N 0 0 394.431 3.974 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccco1 ZINC000001129812 570245196 /nfs/dbraw/zinc/24/51/96/570245196.db2.gz AMKHSLABELVSIU-SZNDQCEHSA-N 0 0 381.403 3.953 50 30 GHEARN C=CCN1C(=O)c2ccccc2N[C@H]1c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000048365058 570245633 /nfs/dbraw/zinc/24/56/33/570245633.db2.gz UIFKMSYVGVKYHT-HXUWFJFHSA-N 0 0 389.415 3.748 50 30 GHEARN CC(C)N(C1=C(C(=O)c2ccccc2)NS(=O)(=O)c2ccccc21)C(C)C ZINC000001180202 570255192 /nfs/dbraw/zinc/25/51/92/570255192.db2.gz UZVBKIXKXOAVOR-UHFFFAOYSA-N 0 0 384.501 3.649 50 30 GHEARN Cc1ccc(S(=O)(=O)OC2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000001574024 570264955 /nfs/dbraw/zinc/26/49/55/570264955.db2.gz QTGVXQVMKCJZTR-UHFFFAOYSA-N 0 0 389.473 3.502 50 30 GHEARN NC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc21 ZINC000002530418 570289972 /nfs/dbraw/zinc/28/99/72/570289972.db2.gz UTWGJAYHWRZFAN-SSDVNMTOSA-N 0 0 383.860 3.880 50 30 GHEARN CC(C)c1ccccc1-n1ccnc1SCC(=O)N(CCC#N)CCC#N ZINC000024090648 570345724 /nfs/dbraw/zinc/34/57/24/570345724.db2.gz AYACIULIOAZRSS-UHFFFAOYSA-N 0 0 381.505 3.744 50 30 GHEARN O=C(COc1ccc2ccccc2c1)Nc1nc(CN2CCOCC2)cs1 ZINC000023312481 570354634 /nfs/dbraw/zinc/35/46/34/570354634.db2.gz KOXZNBYOVIUPHJ-UHFFFAOYSA-N 0 0 383.473 3.796 50 30 GHEARN O=C(c1ccco1)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1 ZINC000004312328 570367086 /nfs/dbraw/zinc/36/70/86/570367086.db2.gz WBUKVYJZBVYBOL-SFHVURJKSA-N 0 0 378.359 3.592 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000004755523 570403423 /nfs/dbraw/zinc/40/34/23/570403423.db2.gz KTRSJSRFICVLMA-PTNGSMBKSA-N 0 0 382.397 3.748 50 30 GHEARN CCSc1nc2n(n1)[C@@H](c1ccccc1[N+](=O)[O-])C1C(=O)CC(C)(C)CC1=N2 ZINC000004814191 570407982 /nfs/dbraw/zinc/40/79/82/570407982.db2.gz IFDXGFWVRBGZMY-INIZCTEOSA-N 0 0 399.476 3.956 50 30 GHEARN N#Cc1ccc(Sc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)nc1 ZINC000024970080 570410535 /nfs/dbraw/zinc/41/05/35/570410535.db2.gz QPXAXSOVEFTUHK-UHFFFAOYSA-N 0 0 394.479 3.810 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1OC ZINC000004913911 570417593 /nfs/dbraw/zinc/41/75/93/570417593.db2.gz JKWAXWZCSSPBMH-KGLIPLIRSA-N 0 0 383.469 3.770 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1OC ZINC000004915004 570417895 /nfs/dbraw/zinc/41/78/95/570417895.db2.gz WBCUNGNROQLXJZ-DOTOQJQBSA-N 0 0 395.430 3.847 50 30 GHEARN O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914793 570417904 /nfs/dbraw/zinc/41/79/04/570417904.db2.gz GFINPXOJNAXWKI-RHSMWYFYSA-N 0 0 380.375 3.738 50 30 GHEARN CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000004915919 570418101 /nfs/dbraw/zinc/41/81/01/570418101.db2.gz UBVJFZNRGDHUFW-KBPBESRZSA-N 0 0 383.469 3.857 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC ZINC000004987313 570421715 /nfs/dbraw/zinc/42/17/15/570421715.db2.gz KEHSQXPVQWPXFL-DLBZAZTESA-N 0 0 377.440 3.708 50 30 GHEARN COc1ccc(CCNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)cc1OC ZINC000005151386 570428834 /nfs/dbraw/zinc/42/88/34/570428834.db2.gz TWXSLIGRQNNKHL-UHFFFAOYSA-N 0 0 394.387 3.793 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000005151861 570430421 /nfs/dbraw/zinc/43/04/21/570430421.db2.gz DVRHBUFIOVTXCS-HXUWFJFHSA-N 0 0 388.471 3.719 50 30 GHEARN N#Cc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)cc1 ZINC000006462622 570440274 /nfs/dbraw/zinc/44/02/74/570440274.db2.gz MXBLLQRCDWOQGH-UHFFFAOYSA-N 0 0 385.423 3.506 50 30 GHEARN CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000005931287 570462175 /nfs/dbraw/zinc/46/21/75/570462175.db2.gz DTPVECSAUYDXJB-INIZCTEOSA-N 0 0 396.516 3.512 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N(C(C)C)C(C)C)c1C#N ZINC000026985628 570474722 /nfs/dbraw/zinc/47/47/22/570474722.db2.gz HAWLMNHOAIGZHW-CYBMUJFWSA-N 0 0 389.521 3.743 50 30 GHEARN CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccncc2)C2=C(CCCC2=O)N1 ZINC000006492202 570482018 /nfs/dbraw/zinc/48/20/18/570482018.db2.gz WAMOEQDUWKBPRG-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN CN(C)c1ccc([C@@H]2c3c(N)nc(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000006859063 570496979 /nfs/dbraw/zinc/49/69/79/570496979.db2.gz NTRNOFNDZOZXFW-HNNXBMFYSA-N 0 0 395.532 3.988 50 30 GHEARN N#Cc1ccc(COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000005198905 570500409 /nfs/dbraw/zinc/50/04/09/570500409.db2.gz QLPSMIHEBZNLOG-UHFFFAOYSA-N 0 0 396.402 3.711 50 30 GHEARN O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1 ZINC000002677928 570503442 /nfs/dbraw/zinc/50/34/42/570503442.db2.gz STVGUHIUFXFTNG-YPKZHZFPSA-N 0 0 399.903 3.799 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1cccc([N+](=O)[O-])c1 ZINC000005219097 570514044 /nfs/dbraw/zinc/51/40/44/570514044.db2.gz XVIIABZAXQJHHA-GRSHGNNSSA-N 0 0 388.335 3.825 50 30 GHEARN C=CCOc1c(I)ccc2c1C(=O)c1ccccc1C2=O ZINC000005283137 570549831 /nfs/dbraw/zinc/54/98/31/570549831.db2.gz SFWWAEUVOYESEE-UHFFFAOYSA-N 0 0 390.176 3.631 50 30 GHEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)c1cccnc1Oc1ccccc1 ZINC000006755399 570572841 /nfs/dbraw/zinc/57/28/41/570572841.db2.gz ALXUTNVFRQZDFH-UYRXBGFRSA-N 0 0 386.407 3.972 50 30 biogenic GHEARN Cc1sc(NC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)c(C#N)c1C ZINC000022918754 570574831 /nfs/dbraw/zinc/57/48/31/570574831.db2.gz FGHZZJVAPNFMFH-UHFFFAOYSA-N 0 0 391.518 3.518 50 30 GHEARN CC[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2cc(C)ccc2C)ccc1=O ZINC000006767299 570575656 /nfs/dbraw/zinc/57/56/56/570575656.db2.gz OIMCBNJLSFBHOA-OAQYLSRUSA-N 0 0 386.455 3.989 50 30 GHEARN C=CCc1cc(/C=C2\NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000005408384 570585881 /nfs/dbraw/zinc/58/58/81/570585881.db2.gz ZLZYGKWNEWPCPX-UYRXBGFRSA-N 0 0 392.455 3.915 50 30 GHEARN CC(C)[C@H](NC(=O)COc1ccccc1C#N)c1ccc2c(c1)OCCCO2 ZINC000006790007 570595794 /nfs/dbraw/zinc/59/57/94/570595794.db2.gz HSWVSSCTYRQDMI-QFIPXVFZSA-N 0 0 380.444 3.612 50 30 GHEARN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H]1CCCC[C@H]1C ZINC000005476050 570606780 /nfs/dbraw/zinc/60/67/80/570606780.db2.gz SGRBLLYRTVPNNU-DOMZBBRYSA-N 0 0 395.297 3.793 50 30 GHEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OC(F)F ZINC000004598019 570629467 /nfs/dbraw/zinc/62/94/67/570629467.db2.gz RYCXWUMAGURUJX-MRXNPFEDSA-N 0 0 390.390 3.546 50 30 GHEARN N#Cc1ccc(CN2CCN(Cc3csc(Cc4ccccc4)n3)CC2)cc1 ZINC000036394314 570677546 /nfs/dbraw/zinc/67/75/46/570677546.db2.gz YBFCYMCYBCMJEA-UHFFFAOYSA-N 0 0 388.540 3.923 50 30 GHEARN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC#N ZINC000012652769 570695463 /nfs/dbraw/zinc/69/54/63/570695463.db2.gz NOCJJBUAYBKROF-PDGQHHTCSA-N 0 0 380.425 3.834 50 30 GHEARN CN(Cc1cccc(C#N)c1)C(=O)C1(c2ccc3c(c2)OCCO3)CCCC1 ZINC000025105873 570724318 /nfs/dbraw/zinc/72/43/18/570724318.db2.gz RTOAHSZHPBQUPF-UHFFFAOYSA-N 0 0 376.456 3.800 50 30 GHEARN C[C@H](Nc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N)c1ccccc1 ZINC000036627615 570765583 /nfs/dbraw/zinc/76/55/83/570765583.db2.gz FXDAGRUCOJHJDN-AWEZNQCLSA-N 0 0 396.472 3.637 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C1=C(CCCC1=O)N2 ZINC000006009071 570813933 /nfs/dbraw/zinc/81/39/33/570813933.db2.gz MSUHZZIRIIPFGJ-INIZCTEOSA-N 0 0 395.484 3.621 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)N[C@H](c1nccn1C)c1ccc(Cl)cc1 ZINC000036883766 570823308 /nfs/dbraw/zinc/82/33/08/570823308.db2.gz IOWYESDIZWHBJY-KUHUBIRLSA-N 0 0 394.862 3.618 50 30 GHEARN CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1O ZINC000004690361 570835462 /nfs/dbraw/zinc/83/54/62/570835462.db2.gz BKONDYIZQPKAKF-VCHYOVAHSA-N 0 0 380.425 3.899 50 30 GHEARN O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(F)(F)F ZINC000102282700 570845082 /nfs/dbraw/zinc/84/50/82/570845082.db2.gz JCBOBYSVXDTOFB-UHFFFAOYSA-N 0 0 397.193 3.560 50 30 GHEARN Cc1cc(C)c(C#N)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)n1 ZINC000004709449 570855410 /nfs/dbraw/zinc/85/54/10/570855410.db2.gz CEXHEVSMSUOJAS-UHFFFAOYSA-N 0 0 377.469 3.966 50 30 GHEARN COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(C)C2(C#N)CCCCC2)c1 ZINC000015026913 570872531 /nfs/dbraw/zinc/87/25/31/570872531.db2.gz PHOZSAKHRMDSQU-IBGZPJMESA-N 0 0 385.508 3.526 50 30 GHEARN CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccncc2)C1=O ZINC000103048266 570874019 /nfs/dbraw/zinc/87/40/19/570874019.db2.gz ITCZZIZDPLSJKL-XNTDXEJSSA-N 0 0 397.412 3.533 50 30 GHEARN COc1cc(CNC(=O)C(C)(C)Oc2ccc(C#N)cc2)ccc1OC(F)F ZINC000089620995 570907851 /nfs/dbraw/zinc/90/78/51/570907851.db2.gz ZLEAILQFFQMWAO-UHFFFAOYSA-N 0 0 390.386 3.642 50 30 GHEARN CCS(=O)(=O)c1ccccc1C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004585750 570919341 /nfs/dbraw/zinc/91/93/41/570919341.db2.gz QOTPIGZJHKKKFE-UHFFFAOYSA-N 0 0 388.514 3.935 50 30 GHEARN COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000016676492 570930303 /nfs/dbraw/zinc/93/03/03/570930303.db2.gz ITRCLLHXCFKONG-MEGCXXLRSA-N 0 0 381.501 3.983 50 30 GHEARN CNC(=O)c1ccc(CN(Cc2ccco2)Cc2cn3ccccc3c2C#N)cc1 ZINC000023186233 570937887 /nfs/dbraw/zinc/93/78/87/570937887.db2.gz HGHHHLVHTDNYGR-UHFFFAOYSA-N 0 0 398.466 3.966 50 30 GHEARN N#Cc1ccccc1/C(Cl)=C(/NC(=O)c1ccccc1)C(=O)N1CCCCC1 ZINC000253496158 570953791 /nfs/dbraw/zinc/95/37/91/570953791.db2.gz NGVZUTVHMQIWGL-VXPUYCOJSA-N 0 0 393.874 3.908 50 30 GHEARN CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)NCCc1ccccc1 ZINC000003188398 570955661 /nfs/dbraw/zinc/95/56/61/570955661.db2.gz ISVRYFJIMOVURH-UHFFFAOYSA-N 0 0 379.382 3.826 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccc1 ZINC000051517594 570965849 /nfs/dbraw/zinc/96/58/49/570965849.db2.gz GRMUDTVIBAXRRZ-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN Cc1oc2c(c1S(=O)(=O)Oc1ccc(C#N)cc1)c(F)c(F)c(F)c2F ZINC000002144471 570967092 /nfs/dbraw/zinc/96/70/92/570967092.db2.gz PYEVWKJGKXHXEM-UHFFFAOYSA-N 0 0 385.294 3.937 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000008553561 570980745 /nfs/dbraw/zinc/98/07/45/570980745.db2.gz NZPFOQTZNTXTRP-BEFAXECRSA-N 0 0 399.393 3.722 50 30 GHEARN CCOc1c(O)ccc(C=NNc2cccc(Br)c2)c1[N+](=O)[O-] ZINC000006402460 570997083 /nfs/dbraw/zinc/99/70/83/570997083.db2.gz QEHXTCONNUFSHA-MFOYZWKCSA-N 0 0 380.198 3.908 50 30 GHEARN C=CCOc1ccc(Br)cc1C=NN=C1C(=O)Nc2ccccc21 ZINC000252591897 571001168 /nfs/dbraw/zinc/00/11/68/571001168.db2.gz BDBASSRQDAYMCQ-UHFFFAOYSA-N 0 0 384.233 3.789 50 30 GHEARN COc1cc(C#N)ccc1OCc1nnc(C(=O)Nc2ccc(C)cc2)s1 ZINC000012752626 571006091 /nfs/dbraw/zinc/00/60/91/571006091.db2.gz ZRHOTBANYFPQQM-UHFFFAOYSA-N 0 0 380.429 3.558 50 30 GHEARN CCc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000252609993 571009576 /nfs/dbraw/zinc/00/95/76/571009576.db2.gz HXEFJUHPEKDHPM-UHFFFAOYSA-N 0 0 388.880 3.605 50 30 GHEARN O=C1C(=C2CCCCCCN2)C(NC2=NCCCCC2)=NN1c1ccccc1 ZINC000013117851 835698198 /nfs/dbraw/zinc/69/81/98/835698198.db2.gz FIXFUNJASNCVBB-ZZEZOPTASA-N 0 0 379.508 3.717 50 30 GHEARN C=CCCC(=O)Nc1ncc(Br)c(C)c1I ZINC000297739154 841767270 /nfs/dbraw/zinc/76/72/70/841767270.db2.gz NBUMJZIEODXNRE-UHFFFAOYSA-N 0 0 395.038 3.662 50 30 GHEARN CCOc1ccc([C@H](C)NC(=O)N2CCc3c(CC#N)cccc3C2)cc1OC ZINC000888100012 842527759 /nfs/dbraw/zinc/52/77/59/842527759.db2.gz TVUUWCISEBMDDT-INIZCTEOSA-N 0 0 393.487 3.989 50 30 GHEARN C=CCNC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1 ZINC000003401709 862389112 /nfs/dbraw/zinc/38/91/12/862389112.db2.gz KWUOIGRTOIJPJX-UHFFFAOYSA-N 0 0 394.500 3.646 50 30 GHEARN COc1ccc(Cl)cc1-c1nc(SCC(=O)Nc2cccc(C#N)c2)n[nH]1 ZINC000003433406 862408686 /nfs/dbraw/zinc/40/86/86/862408686.db2.gz DCEOSVDMYOLUOX-UHFFFAOYSA-N 0 0 399.863 3.736 50 30 GHEARN C[C@@H](NC(=O)COC(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1Cl ZINC000003474567 862439989 /nfs/dbraw/zinc/43/99/89/862439989.db2.gz HIPWATMRQVCCFL-LLVKDONJSA-N 0 0 377.227 3.899 50 30 GHEARN CC[C@]1(C)NC(=O)N(N=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000254825372 853896791 /nfs/dbraw/zinc/89/67/91/853896791.db2.gz FNMULTPXTBQOIO-QFIPXVFZSA-N 0 0 387.443 3.594 50 30 GHEARN C[C@@]1(c2ccc(C#N)cc2)Nc2ccccc2-c2nc(=O)c(-c3ccccc3)nn21 ZINC000253432580 855138903 /nfs/dbraw/zinc/13/89/03/855138903.db2.gz LJJDQLQSCBHLLM-XMMPIXPASA-N 0 0 391.434 3.990 50 30 GHEARN CC1(c2cc(NC(=O)NC3(c4ccc(C#N)cc4)CCOCC3)no2)CCCC1 ZINC000529087207 855376115 /nfs/dbraw/zinc/37/61/15/855376115.db2.gz JSGNYTRGCDFCEC-UHFFFAOYSA-N 0 0 394.475 3.627 50 30 GHEARN CO/N=C/NC(=O)[C@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000004002266 862704201 /nfs/dbraw/zinc/70/42/01/862704201.db2.gz DNHOXPKMTHJYLG-NRFANRHFSA-N 0 0 390.414 3.895 50 30 GHEARN COc1ccc(NC(=O)c2ccccc2[S@](=O)c2ccccc2C#N)cc1 ZINC000004091217 862778615 /nfs/dbraw/zinc/77/86/15/862778615.db2.gz ZCGMIZTTYUXOHF-MHZLTWQESA-N 0 0 376.437 3.986 50 30 GHEARN N#Cc1nc(/C=C/c2ccccc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124544 862819731 /nfs/dbraw/zinc/81/97/31/862819731.db2.gz FYAGZLQIDRNOSJ-UIVAWZFMSA-N 0 0 384.439 3.502 50 30 biogenic GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000009013232 856703714 /nfs/dbraw/zinc/70/37/14/856703714.db2.gz VAGMODVMQRSINV-YCRPNKLZSA-N 0 0 390.418 3.842 50 30 GHEARN COc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)c(N(C)C)cc1C#N ZINC000328594985 860183066 /nfs/dbraw/zinc/18/30/66/860183066.db2.gz HQSTYTGIEQSNSF-UHFFFAOYSA-N 0 0 375.432 3.763 50 30 GHEARN CCn1c2ccc(C#N)cc2nc1NC(=O)[C@H](C[C@@H]1CCCO1)C(F)(F)F ZINC000593111219 860363563 /nfs/dbraw/zinc/36/35/63/860363563.db2.gz SVCLFIDVTOCFTP-STQMWFEESA-N 0 0 380.370 3.614 50 30 GHEARN COc1cccc2c1ccn2CC(=O)Nc1n[nH]c(-c2ccccc2OC)n1 ZINC000095479716 860602122 /nfs/dbraw/zinc/60/21/22/860602122.db2.gz YMVNUTDBMQHELB-UHFFFAOYSA-N 0 0 377.404 3.732 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@@H](C)S(=O)(=O)CC)CC1=O ZINC000096191680 864884359 /nfs/dbraw/zinc/88/43/59/864884359.db2.gz GLOKEOJMCXNRJB-KZBCPIGQSA-N 0 0 391.917 3.526 50 30 GHEARN C[C@@H](NC(=O)CC1=C(c2ccccc2)CCC1=O)c1ccc(-n2cncn2)cc1 ZINC000827801467 865110915 /nfs/dbraw/zinc/11/09/15/865110915.db2.gz ICLILJHRZNYJQB-MRXNPFEDSA-N 0 0 386.455 3.651 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](CCOCC2CC2)CCO3)cc1 ZINC000581810823 870043708 /nfs/dbraw/zinc/04/37/08/870043708.db2.gz BBVZZCIWRPNPSB-SFHVURJKSA-N 0 0 382.504 3.776 50 30 GHEARN Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=S)NCc1ccccc1 ZINC000252631866 877540111 /nfs/dbraw/zinc/54/01/11/877540111.db2.gz VNJSNJIBTCGAPL-UHFFFAOYSA-N 0 0 383.908 3.832 50 30 GHEARN CCOC(=O)c1c(C)oc2c1/C(=C\NC[C@H]1CCCO1)C(=O)c1ccccc1-2 ZINC000103164168 904409808 /nfs/dbraw/zinc/40/98/08/904409808.db2.gz NSZUXCORWBQNJQ-RFRKOGIWSA-N 0 0 381.428 3.738 50 30 GHEARN O=S(=O)(/N=C(/c1ccccc1)N1CCc2ccccc2C1)c1ccccc1 ZINC000105124218 904879571 /nfs/dbraw/zinc/87/95/71/904879571.db2.gz FKJWDKCLBQLOIE-FCQUAONHSA-N 0 0 376.481 3.880 50 30 GHEARN O=C(COc1ccccc1)N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21 ZINC000254391138 916627106 /nfs/dbraw/zinc/62/71/06/916627106.db2.gz LCNYCCWZZIOXLM-UHFFFAOYSA-N 0 0 377.831 3.903 50 30 GHEARN CC(=NOCC(=O)N1CCN(c2ccccc2)CC1)c1cc2ccccc2o1 ZINC000254843159 917104033 /nfs/dbraw/zinc/10/40/33/917104033.db2.gz CEZBYTHJKISZQL-UHFFFAOYSA-N 0 0 377.444 3.522 50 30 GHEARN CNC(=S)NN=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000008749397 922264501 /nfs/dbraw/zinc/26/45/01/922264501.db2.gz OGLQRQKNTUIMIQ-UHFFFAOYSA-N 0 0 380.882 3.827 50 30 GHEARN COc1ccc(CC/N=C2\NN=C(c3c[nH]c4ccccc43)CS2)cc1OC ZINC000021323509 230907335 /nfs/dbraw/zinc/90/73/35/230907335.db2.gz PKHUZPIBTSNENB-UHFFFAOYSA-N 0 0 394.500 3.824 50 30 GHEARN COCC1(NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1 ZINC000328593132 231046190 /nfs/dbraw/zinc/04/61/90/231046190.db2.gz FDUGHJKEVOIXIM-UHFFFAOYSA-N 0 0 386.423 3.578 50 30 GHEARN CCCCCCCn1c(SC/C=C(/C)Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000002070204 212263305 /nfs/dbraw/zinc/26/33/05/212263305.db2.gz ZPPJVDPKYODHQQ-XFXZXTDPSA-N 0 0 384.933 3.628 50 30 GHEARN S=C1N=NC(COc2ccccc2)N1N=Cc1cccc(Br)c1 ZINC000001305607 212235877 /nfs/dbraw/zinc/23/58/77/212235877.db2.gz RRFUNCGJIIPMJC-VCHYOVAHSA-N 0 0 389.278 3.791 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl ZINC000000629229 212166026 /nfs/dbraw/zinc/16/60/26/212166026.db2.gz SWYXCLYZGVYLPX-OAHLLOKOSA-N 0 0 375.852 3.830 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000000626929 212165866 /nfs/dbraw/zinc/16/58/66/212165866.db2.gz WWYLIGKOQMINEY-LJQANCHMSA-N 0 0 385.460 3.568 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccs1 ZINC000000625964 212165627 /nfs/dbraw/zinc/16/56/27/212165627.db2.gz ARUASAPCMDUTAY-XHDPSFHLSA-N 0 0 375.471 3.567 50 30 GHEARN O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccc([N+](=O)[O-])cc1 ZINC000005156535 212146250 /nfs/dbraw/zinc/14/62/50/212146250.db2.gz HXROQJZLQMCZMS-ODLFYWEKSA-N 0 0 388.335 3.825 50 30 GHEARN C=CCn1c(-c2ccccc2F)nnc1S(=O)(=O)Cc1ccc(Cl)cc1 ZINC000170617096 212112907 /nfs/dbraw/zinc/11/29/07/212112907.db2.gz LTCRHMJUETYIRY-UHFFFAOYSA-N 0 0 391.855 3.898 50 30 GHEARN Cc1ccccc1OC1CCN(C(=O)c2ccc(C#CC(C)(C)O)cc2)CC1 ZINC000217821320 212112820 /nfs/dbraw/zinc/11/28/20/212112820.db2.gz QLZIPWBWIJOVIT-UHFFFAOYSA-N 0 0 377.484 3.801 50 30 GHEARN CC(C)(C)C(=O)[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3ccccc3N12 ZINC000015989405 212110797 /nfs/dbraw/zinc/11/07/97/212110797.db2.gz RGXNFWVSZRVNRW-UKDJSQQHSA-N 0 0 399.494 3.665 50 30 GHEARN C=CCSc1nnc2c(n1)O[C@H](c1ccncc1)N(C(C)=O)c1ccccc1-2 ZINC000002470451 212102838 /nfs/dbraw/zinc/10/28/38/212102838.db2.gz DDEORRWHYLYBGF-LJQANCHMSA-N 0 0 391.456 3.656 50 30 GHEARN C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCC=C)cc1 ZINC000002503515 212102879 /nfs/dbraw/zinc/10/28/79/212102879.db2.gz HCJIHNHRTVQHTI-IBGZPJMESA-N 0 0 398.484 3.631 50 30 GHEARN C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc2c(s1)CC[C@@H](CC)C2 ZINC000009944461 212096066 /nfs/dbraw/zinc/09/60/66/212096066.db2.gz LELNNDIVBOINSU-CYBMUJFWSA-N 0 0 390.578 3.888 50 30 GHEARN C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OC ZINC000008917244 212095943 /nfs/dbraw/zinc/09/59/43/212095943.db2.gz VQQSDEYFXGBWBL-HXUWFJFHSA-N 0 0 391.423 3.932 50 30 GHEARN C=CCn1c(SCCC(N)=O)nc2sc(-c3ccccc3)c(C)c2c1=O ZINC000007207215 212083060 /nfs/dbraw/zinc/08/30/60/212083060.db2.gz ORHNBJWIDUVYJC-UHFFFAOYSA-N 0 0 385.514 3.587 50 30 GHEARN C=CCn1c(C)nc2c(c3nc4ccccc4nc3n2Cc2ccccc2)c1=O ZINC000004812794 212079645 /nfs/dbraw/zinc/07/96/45/212079645.db2.gz AKLKCXZKXPXZTG-UHFFFAOYSA-N 0 0 381.439 3.837 50 30 GHEARN C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3 ZINC000004824443 212079282 /nfs/dbraw/zinc/07/92/82/212079282.db2.gz BEVCJBCBHSBQOB-UHFFFAOYSA-N 0 0 379.485 3.910 50 30 GHEARN C=CCn1c2sc3c(c2c(=O)n(CCc2ccccc2)c1=O)CC(C)(C)OC3 ZINC000005274478 212081969 /nfs/dbraw/zinc/08/19/69/212081969.db2.gz XIQBPOBMEMVBKZ-UHFFFAOYSA-N 0 0 396.512 3.505 50 30 GHEARN C=CCN1C2=C(C(=O)N(Cc3ccc(F)cc3)C2)[C@H](c2ccccc2F)NC1=O ZINC000004346900 212077608 /nfs/dbraw/zinc/07/76/08/212077608.db2.gz JFPMESHTAZHLBZ-FQEVSTJZSA-N 0 0 395.409 3.514 50 30 GHEARN CNc1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)cc1[N+](=O)[O-] ZINC000021191673 533055585 /nfs/dbraw/zinc/05/55/85/533055585.db2.gz CKWHYVJWSQUJMI-XVNBXDOJSA-N 0 0 385.395 3.508 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002796190 220565891 /nfs/dbraw/zinc/56/58/91/220565891.db2.gz BEUSUNLRLFFERK-IBGZPJMESA-N 0 0 384.432 3.906 50 30 GHEARN O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl ZINC000003037118 220599909 /nfs/dbraw/zinc/59/99/09/220599909.db2.gz OLZJWILTGNIQSL-UHFFFAOYSA-N 0 0 389.632 3.812 50 30 GHEARN CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O ZINC000004915926 220791133 /nfs/dbraw/zinc/79/11/33/220791133.db2.gz UBVJFZNRGDHUFW-UONOGXRCSA-N 0 0 383.469 3.857 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2F)c1 ZINC000004986783 220806428 /nfs/dbraw/zinc/80/64/28/220806428.db2.gz GDEXAYIAYNXKPQ-SUMWQHHRSA-N 0 0 395.430 3.847 50 30 GHEARN COc1cccc(-c2nc(CC(=O)Nc3sccc3C#N)cs2)c1OC ZINC000006881797 220975755 /nfs/dbraw/zinc/97/57/55/220975755.db2.gz BDMJMCZAERCJNC-UHFFFAOYSA-N 0 0 385.470 3.942 50 30 GHEARN N#Cc1ccc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)cc1Cl ZINC000006942514 220979498 /nfs/dbraw/zinc/97/94/98/220979498.db2.gz BXAFXOKINHKADG-UHFFFAOYSA-N 0 0 381.819 3.807 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(C3CC3)n1C1CC1)CCC2 ZINC000007851955 221014690 /nfs/dbraw/zinc/01/46/90/221014690.db2.gz PWPTUVWPQNEIOQ-UHFFFAOYSA-N 0 0 385.518 3.643 50 30 GHEARN Cc1ccnc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c1 ZINC000008398664 221039733 /nfs/dbraw/zinc/03/97/33/221039733.db2.gz GRUZTEFNBWFIKA-LLVKDONJSA-N 0 0 382.182 3.523 50 30 GHEARN N#Cc1cccc(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c1 ZINC000007981009 221018037 /nfs/dbraw/zinc/01/80/37/221018037.db2.gz HNAGZXNJURIXKC-UHFFFAOYSA-N 0 0 380.454 3.735 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(Cl)cc1 ZINC000008742601 221053681 /nfs/dbraw/zinc/05/36/81/221053681.db2.gz IAUGSUDSPPFIBD-OAHLLOKOSA-N 0 0 377.849 3.626 50 30 GHEARN N#Cc1ccc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(F)c1 ZINC000009190329 221073588 /nfs/dbraw/zinc/07/35/88/221073588.db2.gz ZBUREHHKSHFXQH-UHFFFAOYSA-N 0 0 375.338 3.823 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C/c1ccncc1 ZINC000008992623 221067842 /nfs/dbraw/zinc/06/78/42/221067842.db2.gz DRSCEGYRAFYPRJ-XMHGGMMESA-N 0 0 376.437 3.510 50 30 GHEARN C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)cc1 ZINC000011371629 221114929 /nfs/dbraw/zinc/11/49/29/221114929.db2.gz LQDPAAVXWCIAMQ-CQSZACIVSA-N 0 0 396.520 3.594 50 30 GHEARN C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1cccc2ccccc21 ZINC000019182190 221399004 /nfs/dbraw/zinc/39/90/04/221399004.db2.gz ZBNIJIRRJHJOCN-ZDUSSCGKSA-N 0 0 387.468 3.530 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000019202041 221399172 /nfs/dbraw/zinc/39/91/72/221399172.db2.gz OEFZXCXADXDMLT-HXUWFJFHSA-N 0 0 399.487 3.871 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccccc2)Nc2nc(C)cc(C)n2)c1 ZINC000018180600 221389146 /nfs/dbraw/zinc/38/91/46/221389146.db2.gz MNDUNLYSVNUPNW-UHFFFAOYSA-N 0 0 375.432 3.822 50 30 GHEARN O=C1N/C(=N\N=C\c2cccs2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018209027 221390642 /nfs/dbraw/zinc/39/06/42/221390642.db2.gz AOVCQZBXLKWORT-QOJWJBQSSA-N 0 0 383.420 3.931 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COCc1cc(-c3ccco3)on1)CCCC2 ZINC000020479728 221493242 /nfs/dbraw/zinc/49/32/42/221493242.db2.gz FPGPXHKNWPVYNI-UHFFFAOYSA-N 0 0 383.429 3.902 50 30 GHEARN N#Cc1c(SCCOc2ccccc2)nc(N2CCOCC2)c2c1CCCC2 ZINC000020573372 221500445 /nfs/dbraw/zinc/50/04/45/221500445.db2.gz FJMBWLKHWMUCII-UHFFFAOYSA-N 0 0 395.528 3.840 50 30 GHEARN N#Cc1cccc(N2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)n1 ZINC000095520642 136181257 /nfs/dbraw/zinc/18/12/57/136181257.db2.gz JQQSTCFFWJOSDB-QGZVFWFLSA-N 0 0 399.454 3.996 50 30 GHEARN N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)c1ccc(Br)cc1 ZINC000027664021 221658889 /nfs/dbraw/zinc/65/88/89/221658889.db2.gz AXEYOQIJYBVXHV-UHFFFAOYSA-N 0 0 389.230 3.809 50 30 GHEARN COc1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)cc(OC)c1OC ZINC000067974510 222168761 /nfs/dbraw/zinc/16/87/61/222168761.db2.gz BFRPJPIZDMIOLS-UHFFFAOYSA-N 0 0 377.400 3.601 50 30 GHEARN N#Cc1ccc(CSc2ccccc2C(=O)OCc2nnnn2C2CC2)cc1 ZINC000069978381 222175846 /nfs/dbraw/zinc/17/58/46/222175846.db2.gz OMSGMWMCXDJNGE-UHFFFAOYSA-N 0 0 391.456 3.529 50 30 GHEARN N#Cc1cc(Br)ccc1NC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000095971810 222368091 /nfs/dbraw/zinc/36/80/91/222368091.db2.gz JZKSOOIRNHWIDP-UHFFFAOYSA-N 0 0 384.233 3.700 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@@H]1CCCc2ccccc21 ZINC000025098681 518192953 /nfs/dbraw/zinc/19/29/53/518192953.db2.gz IYUWEZKVYUUNNS-OAQYLSRUSA-N 0 0 387.487 3.686 50 30 GHEARN C#CCN1c2ccc(C)cc2[C@@]2(CC(=O)Nc3c2cnn3-c2ccccc2C)C1=O ZINC000032105399 518270504 /nfs/dbraw/zinc/27/05/04/518270504.db2.gz WGKUCANZHDUBHT-XMMPIXPASA-N 0 0 396.450 3.747 50 30 GHEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1OC ZINC000065331562 518327907 /nfs/dbraw/zinc/32/79/07/518327907.db2.gz YTLMYVUJJSKWAD-SFHVURJKSA-N 0 0 387.439 3.675 50 30 GHEARN CC(N=Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc([N+](=O)[O-])c1 ZINC000035653436 518461807 /nfs/dbraw/zinc/46/18/07/518461807.db2.gz QQHLASDIWSZZSP-YBFXNURJSA-N 0 0 383.389 3.885 50 30 GHEARN C=C(C)Cn1c2sc3c(c2c2nc(-c4ccncc4)nn2c1=O)CCCC3 ZINC000013691477 518640467 /nfs/dbraw/zinc/64/04/67/518640467.db2.gz KWYJXOKMPFPMDC-UHFFFAOYSA-N 0 0 377.473 3.623 50 30 GHEARN C=CCN(C(=O)c1cccs1)[C@@H](C)C(=O)c1c(C)[nH]c(C(=O)OCC)c1C ZINC000036003712 518740367 /nfs/dbraw/zinc/74/03/67/518740367.db2.gz UHGANJAHYJEDOB-AWEZNQCLSA-N 0 0 388.489 3.769 50 30 GHEARN C=CCNC(=O)[C@H]1C[C@@H](c2ccc(F)c(C)c2)CN(C(=O)c2ccccc2)C1 ZINC000034715485 518930009 /nfs/dbraw/zinc/93/00/09/518930009.db2.gz ZNUBMCDTVMBSHB-UXHICEINSA-N 0 0 380.463 3.682 50 30 GHEARN C=CCn1c(C)cc(C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1C ZINC000027545089 519168833 /nfs/dbraw/zinc/16/88/33/519168833.db2.gz HBUWBZFACPKMBX-UHFFFAOYSA-N 0 0 395.551 3.518 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1ccncc1 ZINC000000976113 519210362 /nfs/dbraw/zinc/21/03/62/519210362.db2.gz KOCLUVWOAPNTNP-UHFFFAOYSA-N 0 0 379.489 3.874 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccccn1 ZINC000002379071 519215480 /nfs/dbraw/zinc/21/54/80/519215480.db2.gz SPDLUGYNWNEVSQ-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1 ZINC000003485322 519222111 /nfs/dbraw/zinc/22/21/11/519222111.db2.gz JEBKZBXSUIBQMI-UHFFFAOYSA-N 0 0 380.473 3.871 50 30 GHEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc(C)c(C)c2c1=O ZINC000003470580 519238393 /nfs/dbraw/zinc/23/83/93/519238393.db2.gz RBVLGCCXYRGOTI-UHFFFAOYSA-N 0 0 390.486 3.933 50 30 GHEARN C=CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1ccc(OC)cc1 ZINC000004357293 519238764 /nfs/dbraw/zinc/23/87/64/519238764.db2.gz KQZGJIQPBYGBIW-UHFFFAOYSA-N 0 0 385.445 3.812 50 30 GHEARN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100164934 519978113 /nfs/dbraw/zinc/97/81/13/519978113.db2.gz MRQYNTIKEXJHHV-UHFFFAOYSA-N 0 0 396.553 3.787 50 30 GHEARN CCOC(=O)/C(C#N)=N/OC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl ZINC000004322845 520397683 /nfs/dbraw/zinc/39/76/83/520397683.db2.gz DMPMOQYQUYAIIX-RGVLZGJSSA-N 0 0 396.186 3.556 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(F)F)cc1 ZINC000019901561 520495730 /nfs/dbraw/zinc/49/57/30/520495730.db2.gz AQJILXZVAAAFGC-QGZVFWFLSA-N 0 0 377.387 3.819 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102568879 520558708 /nfs/dbraw/zinc/55/87/08/520558708.db2.gz SWDLSFDZRQJSTL-WOOAAIBNSA-N 0 0 381.428 3.623 50 30 GHEARN CCOc1ccc(CN(C)CC(=O)Nc2ccccc2SCC#N)cc1OC ZINC000009550191 520960066 /nfs/dbraw/zinc/96/00/66/520960066.db2.gz GCAKKWQSEXJZTD-UHFFFAOYSA-N 0 0 399.516 3.780 50 30 GHEARN COc1cc(Cl)c(C)cc1NC(=O)[C@H](C#N)C(=O)c1ccc(F)c(F)c1 ZINC000103504279 522517159 /nfs/dbraw/zinc/51/71/59/522517159.db2.gz OPXSVXMQRKFXBF-LLVKDONJSA-N 0 0 378.762 3.896 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cccc(N2CCCC2=O)c1 ZINC000007350133 522817275 /nfs/dbraw/zinc/81/72/75/522817275.db2.gz QAMAWINFPLHZOC-MDZDMXLPSA-N 0 0 381.428 3.735 50 30 GHEARN COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc2cccc(OC)c2oc1=O ZINC000004598220 522818488 /nfs/dbraw/zinc/81/84/88/522818488.db2.gz SYGBKSQOCJEEJU-CMDGGOBGSA-N 0 0 396.395 3.724 50 30 biogenic GHEARN COCCC[NH+]=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000018088157 522998990 /nfs/dbraw/zinc/99/89/90/522998990.db2.gz JAZVHQYUWBLVRM-HYARGMPZSA-N 0 0 392.484 3.898 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1F ZINC000102866036 523272277 /nfs/dbraw/zinc/27/22/77/523272277.db2.gz NQZKGAMXIWPMSG-LFVOPCPISA-N 0 0 383.419 3.592 50 30 GHEARN COc1ccc(Br)cc1C(=O)N=C(N)NC1CCCCCCC1 ZINC000071775211 523490874 /nfs/dbraw/zinc/49/08/74/523490874.db2.gz ALTOCNFXIMCYPK-UHFFFAOYSA-N 0 0 382.302 3.615 50 30 GHEARN COc1ccc(C(=O)/C=C/c2cn(CN3CCOCC3)c3ccccc23)cc1 ZINC000020518687 523541849 /nfs/dbraw/zinc/54/18/49/523541849.db2.gz WSIGWZNAVHIOEQ-DHZHZOJOSA-N 0 0 376.456 3.836 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102873572 523791168 /nfs/dbraw/zinc/79/11/68/523791168.db2.gz VGXMAOKIZFCFRX-SELCWUDQSA-N 0 0 383.444 3.645 50 30 GHEARN CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000017967237 524033705 /nfs/dbraw/zinc/03/37/05/524033705.db2.gz ZUNOVQFYHOWXKI-MGPUTAFESA-N 0 0 379.456 3.517 50 30 GHEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@]1(C)CC1(Cl)Cl ZINC000059398698 524035103 /nfs/dbraw/zinc/03/51/03/524035103.db2.gz DWLODPFLPZXPQR-DWCFMXGVSA-N 0 0 382.287 3.994 50 30 GHEARN COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000004427147 524172987 /nfs/dbraw/zinc/17/29/87/524172987.db2.gz JRDUEUYEDZIWHG-YJBOKZPZSA-N 0 0 399.468 3.514 50 30 GHEARN COc1ccc(NC=CC(=O)c2noc(C)c2C(=O)Nc2nccs2)cc1 ZINC000100363728 524379607 /nfs/dbraw/zinc/37/96/07/524379607.db2.gz OIRWDROHFLLAJA-BQYQJAHWSA-N 0 0 384.417 3.509 50 30 GHEARN Cc1ccc(C[C@H]2SC(NN=Cc3ccccc3OC(C)C)=NC2=O)cc1 ZINC000006502040 524686807 /nfs/dbraw/zinc/68/68/07/524686807.db2.gz DIQACYUVBFUZRX-PPRFWAEMSA-N 0 0 381.501 3.946 50 30 GHEARN COc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2)c(OC)c1 ZINC000020953322 525248841 /nfs/dbraw/zinc/24/88/41/525248841.db2.gz YRDILHZTEFKHSM-NRFANRHFSA-N 0 0 393.487 3.788 50 30 GHEARN COc1ccc2c(c1)c(CC(=O)OCC#N)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000003449462 525602724 /nfs/dbraw/zinc/60/27/24/525602724.db2.gz QWAHTBNPBZHMDN-UHFFFAOYSA-N 0 0 396.830 3.910 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccco2)c1 ZINC000006668084 525782300 /nfs/dbraw/zinc/78/23/00/525782300.db2.gz LXQGCCVMLLCCCA-LJQANCHMSA-N 0 0 399.443 3.682 50 30 GHEARN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1 ZINC000006622671 526268305 /nfs/dbraw/zinc/26/83/05/526268305.db2.gz KPWZCQQITRBHAG-HXUWFJFHSA-N 0 0 388.398 3.999 50 30 GHEARN Cc1nnc(N=NCc2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N ZINC000004649292 526352403 /nfs/dbraw/zinc/35/24/03/526352403.db2.gz DZIJLPQUOVOGRX-ZVBGSRNCSA-N 0 0 391.262 3.632 50 30 aggregator GHEARN N#CC1CCN(C(=O)c2oc3ccccc3c2CSc2ncccn2)CC1 ZINC000065516100 526439922 /nfs/dbraw/zinc/43/99/22/526439922.db2.gz XMHDNQZDYHOEIZ-UHFFFAOYSA-N 0 0 378.457 3.891 50 30 GHEARN N#CCN(C1CCCC1)S(=O)(=O)c1cc(Cl)c(Br)cc1F ZINC000170606306 526469409 /nfs/dbraw/zinc/46/94/09/526469409.db2.gz XQXHTMNBSXPSJK-UHFFFAOYSA-N 0 0 395.681 3.698 50 30 GHEARN N#C[C@H]1CN(Cc2ccc(OCC(F)(F)F)cc2)CCN1Cc1ccccc1 ZINC000095397249 526513053 /nfs/dbraw/zinc/51/30/53/526513053.db2.gz GZBRRDSGMXQIJQ-IBGZPJMESA-N 0 0 389.421 3.838 50 30 GHEARN N=C(NOC(=O)COc1ccc2ccccc2c1)c1ccc(Br)cc1 ZINC000004672615 526808065 /nfs/dbraw/zinc/80/80/65/526808065.db2.gz YBGVRNYKPSOFIM-UHFFFAOYSA-N 0 0 399.244 3.845 50 30 GHEARN C=CCC1(OCc2ccccc2)CCN(C(=O)NCc2cn(C)nc2C)CC1 ZINC000426477467 527065370 /nfs/dbraw/zinc/06/53/70/527065370.db2.gz XLJOQYTXZMFVRX-UHFFFAOYSA-N 0 0 382.508 3.566 50 30 GHEARN C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(Cl)cc1 ZINC000006304017 527337221 /nfs/dbraw/zinc/33/72/21/527337221.db2.gz WOVOKSZBJKZMDH-UHFFFAOYSA-N 0 0 391.909 3.972 50 30 GHEARN O=C(/C=C/c1ccc(Cl)s1)c1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000014179230 527609668 /nfs/dbraw/zinc/60/96/68/527609668.db2.gz UZECKKDKQMUODU-FNORWQNLSA-N 0 0 391.876 3.535 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)cc1)NCc1ccccn1 ZINC000046126538 570210281 /nfs/dbraw/zinc/21/02/81/570210281.db2.gz CPPRQVKOWIICDN-UHFFFAOYSA-N 0 0 392.434 3.936 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(C)c2)cc1 ZINC000046130581 570211654 /nfs/dbraw/zinc/21/16/54/570211654.db2.gz MAPGWXJPVFECDF-HXUWFJFHSA-N 0 0 381.476 3.771 50 30 GHEARN NC(=S)N/N=C/c1c(OC(=O)/C=C/c2ccccc2)ccc2ccccc21 ZINC000001465065 570231663 /nfs/dbraw/zinc/23/16/63/570231663.db2.gz SQMYAYHFTAJNGC-ZQUUHJABSA-N 0 0 375.453 3.626 50 30 GHEARN C=CCn1c(SCc2ncc(Cl)n2C)nc2cc(Cl)ccc2c1=O ZINC000015350844 570247266 /nfs/dbraw/zinc/24/72/66/570247266.db2.gz AAVGCDCMOSLJQF-UHFFFAOYSA-N 0 0 381.288 3.915 50 30 GHEARN CCOc1ccc2cc(/C=N/N3C(=O)[C@@H]4C=CC=C[C@@H]4N=C3C)c(Cl)nc2c1 ZINC000001500786 570250914 /nfs/dbraw/zinc/25/09/14/570250914.db2.gz XFXHYVCAKLRVTI-ZRNXJCNUSA-N 0 0 394.862 3.992 50 30 GHEARN CC(=O)O/N=C1\c2ccccc2N\C1=C1/C(=O)Nc2cc(Br)ccc21 ZINC000100002087 570264899 /nfs/dbraw/zinc/26/48/99/570264899.db2.gz MENDIXKFTXYTHJ-HPBPSMLHSA-N 0 0 398.216 3.505 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(-c2ccsc2)o1 ZINC000575610488 570334325 /nfs/dbraw/zinc/33/43/25/570334325.db2.gz NYQKHIZPPHTIDG-UHFFFAOYSA-N 0 0 385.832 3.788 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 ZINC000004061010 570356415 /nfs/dbraw/zinc/35/64/15/570356415.db2.gz ADXRSXASQOCZDF-FQEVSTJZSA-N 0 0 383.488 3.789 50 30 GHEARN COc1cc(C(=O)c2c(C)c(CCC#N)n3ccccc23)cc(OC)c1OC ZINC000004932954 570373297 /nfs/dbraw/zinc/37/32/97/570373297.db2.gz DTWJCTHGRXJKBR-UHFFFAOYSA-N 0 0 378.428 3.961 50 30 GHEARN Cc1ccc(OCC(=O)ONC(=N)c2ccc(Cl)cc2)c(Br)c1 ZINC000004690137 570393666 /nfs/dbraw/zinc/39/36/66/570393666.db2.gz VOGMBCLMOPECSF-UHFFFAOYSA-N 0 0 397.656 3.653 50 30 GHEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(F)cc1 ZINC000004718805 570397594 /nfs/dbraw/zinc/39/75/94/570397594.db2.gz WNEKKTZVRHXDAD-WGOQTCKBSA-N 0 0 397.502 3.827 50 30 GHEARN NC(=NOCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 ZINC000039992612 570409532 /nfs/dbraw/zinc/40/95/32/570409532.db2.gz DEOHYISXWWPRLS-UHFFFAOYSA-N 0 0 387.745 3.514 50 30 GHEARN CNC(=O)COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1OC ZINC000040139534 570409840 /nfs/dbraw/zinc/40/98/40/570409840.db2.gz WUNYGAVGPLYOSE-YRNVUSSQSA-N 0 0 375.424 3.869 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc(OCc3nccn3C)cc2)cc(OC)c1 ZINC000040146063 570410407 /nfs/dbraw/zinc/41/04/07/570410407.db2.gz OCOOBRQQPFEZGR-RUDMXATFSA-N 0 0 378.428 3.912 50 30 GHEARN COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)c1 ZINC000004916269 570418047 /nfs/dbraw/zinc/41/80/47/570418047.db2.gz ZBTUETVRNKHFBB-RDTXWAMCSA-N 0 0 395.430 3.847 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000004980598 570421257 /nfs/dbraw/zinc/42/12/57/570421257.db2.gz SHLQQCCNHOCUFY-GOSISDBHSA-N 0 0 385.847 3.955 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N\N=C\c1cccs1 ZINC000005047028 570425974 /nfs/dbraw/zinc/42/59/74/570425974.db2.gz YQBJJSPHFYJNRJ-OJYKYLQSSA-N 0 0 385.514 3.819 50 30 GHEARN O=C(C1=C(O)C(=O)N[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 ZINC000005595920 570448199 /nfs/dbraw/zinc/44/81/99/570448199.db2.gz LCZHUQHEYPPLFB-AWEZNQCLSA-N 0 0 392.636 3.968 50 30 GHEARN C=C(C)[C@H]1OCCC[C@H]1C(=O)NCC1(c2cccc(Cl)c2)CCOCC1 ZINC000225589225 570457153 /nfs/dbraw/zinc/45/71/53/570457153.db2.gz DNDMJKMDKZCPMQ-RTBURBONSA-N 0 0 377.912 3.876 50 30 GHEARN CN=C(Nc1ccc(C)c(C)c1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O ZINC000006432241 570479846 /nfs/dbraw/zinc/47/98/46/570479846.db2.gz PCAUXBZNWMSUIW-QGZVFWFLSA-N 0 0 385.464 3.715 50 30 GHEARN N#CC1(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)CCCC1 ZINC000005184538 570497408 /nfs/dbraw/zinc/49/74/08/570497408.db2.gz HSXCONSTOOWYDV-UHFFFAOYSA-N 0 0 380.517 3.796 50 30 GHEARN CC1=C(C(=O)Nc2cccc(F)c2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000005727968 570500407 /nfs/dbraw/zinc/50/04/07/570500407.db2.gz VVKUFCARNBUAPK-FQEVSTJZSA-N 0 0 377.419 3.827 50 30 GHEARN C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1cccs1 ZINC000005214320 570511984 /nfs/dbraw/zinc/51/19/84/570511984.db2.gz YQBJJSPHFYJNRJ-MHCYFFLUSA-N 0 0 385.514 3.819 50 30 GHEARN O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3ncnn3[C@H](c3cccnc3)C12 ZINC000005377151 570569589 /nfs/dbraw/zinc/56/95/89/570569589.db2.gz KLMRJEAUFFHLGG-AUUYWEPGSA-N 0 0 377.835 3.742 50 30 GHEARN COc1ccc(CCNC(=NC(=O)c2ccccc2F)OC(C)C)cc1OC ZINC000004607428 570661436 /nfs/dbraw/zinc/66/14/36/570661436.db2.gz PYGFCAMSAXSCHG-UHFFFAOYSA-N 0 0 388.439 3.596 50 30 GHEARN Cc1sc2[nH]c([C@@]3(C#N)Cc4ccccc4N4CCC[C@H]43)nc(=O)c2c1C ZINC000229989174 570667812 /nfs/dbraw/zinc/66/78/12/570667812.db2.gz HJMLXKFSFDRMEZ-HRAATJIYSA-N 0 0 376.485 3.588 50 30 GHEARN C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccccc1 ZINC000012438230 570676306 /nfs/dbraw/zinc/67/63/06/570676306.db2.gz KKTQAABOIMOUDK-QSEULQJASA-N 0 0 390.511 3.595 50 30 GHEARN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000005799202 570692583 /nfs/dbraw/zinc/69/25/83/570692583.db2.gz IFPFTCBABLLVRJ-MGPUTAFESA-N 0 0 379.456 3.769 50 30 GHEARN C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(F)cc1 ZINC000004736234 570729500 /nfs/dbraw/zinc/72/95/00/570729500.db2.gz SBKVCRYWPLCZNX-UHFFFAOYSA-N 0 0 393.447 3.799 50 30 GHEARN COC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OC)c(OC)c2)C1=O ZINC000001152427 570759270 /nfs/dbraw/zinc/75/92/70/570759270.db2.gz JQFVGYZOHUSEOL-SFQUDFHCSA-N 0 0 397.452 3.857 50 30 GHEARN CC(=O)C1=C(c2cccs2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 ZINC000004518341 570835160 /nfs/dbraw/zinc/83/51/60/570835160.db2.gz UPHZFTMDBNCGLD-UHFFFAOYSA-N 0 0 382.470 3.555 50 30 GHEARN CCOC(=O)C(Cc1ccccc1)N=Nc1cc2c(C)cc(=O)oc2cc1C ZINC000004545056 570856477 /nfs/dbraw/zinc/85/64/77/570856477.db2.gz LSBFYUGNPSQALT-LYBHJNIJSA-N 0 0 378.428 3.984 50 30 GHEARN COc1cccc([C@@H]2c3c(C)[nH]c(=S)c(C#N)c3C[C@](C)(O)[C@@H]2C(C)=O)c1 ZINC000170622438 570879750 /nfs/dbraw/zinc/87/97/50/570879750.db2.gz KQWXTPOCQXAJOE-SBHAEUEKSA-N 0 0 382.485 3.577 50 30 GHEARN N#CC1CCN(C(=O)c2ccc(-c3ccc(N4CCOCC4)cc3)cc2)CC1 ZINC000534675302 570923028 /nfs/dbraw/zinc/92/30/28/570923028.db2.gz NTCWCVSCMJCSLP-UHFFFAOYSA-N 0 0 375.472 3.566 50 30 GHEARN COc1cc(C=O)ccc1OC(=O)c1cn(CCC#N)nc1-c1cccs1 ZINC000003410488 570934775 /nfs/dbraw/zinc/93/47/75/570934775.db2.gz OAFKKVXCTUHTDQ-UHFFFAOYSA-N 0 0 381.413 3.566 50 30 GHEARN COc1ccc(C2N=NC(=S)N2N=Cc2ccccc2Br)cc1 ZINC000252429419 570955588 /nfs/dbraw/zinc/95/55/88/570955588.db2.gz MBFDEURHFRSBLY-UHFFFAOYSA-N 0 0 389.278 3.887 50 30 GHEARN COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccccc1 ZINC000045939985 571001304 /nfs/dbraw/zinc/00/13/04/571001304.db2.gz OAERVCOXGKTCJI-UHFFFAOYSA-N 0 0 394.862 3.951 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccccc1F)NCc1ccncc1 ZINC000045939622 571001322 /nfs/dbraw/zinc/00/13/22/571001322.db2.gz CPZWFISTNIGXGJ-UHFFFAOYSA-N 0 0 392.434 3.936 50 30 GHEARN CCc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cc(C)ccc2OC)cc1 ZINC000046132270 571023860 /nfs/dbraw/zinc/02/38/60/571023860.db2.gz UUOQIYJFHSBJQE-LJQANCHMSA-N 0 0 395.503 3.943 50 30 GHEARN N#Cc1c2c(sc1NC(=O)[C@@H]1CCCN(c3ncccn3)C1)CCCCC2 ZINC000084613412 571027455 /nfs/dbraw/zinc/02/74/55/571027455.db2.gz RSLIZNWGMUYKBA-CQSZACIVSA-N 0 0 381.505 3.534 50 30 GHEARN COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC ZINC000002211112 571032735 /nfs/dbraw/zinc/03/27/35/571032735.db2.gz MPQIVGCVRAAFCJ-UHFFFAOYSA-N 0 0 379.416 3.894 50 30 GHEARN CCCc1cc(=O)[nH]c(SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)n1 ZINC000011438402 571046094 /nfs/dbraw/zinc/04/60/94/571046094.db2.gz BRXZWBPETBKELW-UHFFFAOYSA-N 0 0 384.505 3.791 50 30 GHEARN O=C(C/N=C1/N=C2SC=CN2C(=O)/C1=C\c1ccccc1)Nc1ccccc1 ZINC000013014898 835746654 /nfs/dbraw/zinc/74/66/54/835746654.db2.gz QZZJCNXFKKECNJ-DCPJGFAUSA-N 0 0 388.452 3.523 50 30 GHEARN Oc1ccc(Cl)cc1C=NN=c1nc2[nH]onc-2nc1Nc1ccccc1F ZINC000107546555 842666996 /nfs/dbraw/zinc/66/69/96/842666996.db2.gz JKQOZNLRIHEQOA-DNTJNYDQSA-N 0 0 399.773 3.701 50 30 GHEARN O=C(C#Cc1ccc2c(c1)OCO2)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000079110256 848967795 /nfs/dbraw/zinc/96/77/95/848967795.db2.gz OSAFEBQKWMBEMN-UHFFFAOYSA-N 0 0 387.420 3.782 50 30 GHEARN CN=c1scc(-c2ccco2)n1N=Cc1cc(Br)ccc1O ZINC000254485319 852294912 /nfs/dbraw/zinc/29/49/12/852294912.db2.gz QATNPFZAUQFXRM-UHFFFAOYSA-N 0 0 378.251 3.690 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1OCc1ccccc1 ZINC000003346469 862355521 /nfs/dbraw/zinc/35/55/21/862355521.db2.gz XGIQZXRCOKTXRC-UHFFFAOYSA-N 0 0 392.436 3.994 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1C(F)(F)F ZINC000002345420 855263264 /nfs/dbraw/zinc/26/32/64/855263264.db2.gz CJQUPRHTJFIGLB-CQSZACIVSA-N 0 0 381.350 3.560 50 30 GHEARN Cc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000004082096 862765085 /nfs/dbraw/zinc/76/50/85/862765085.db2.gz FGSDVEXVFPTKKF-WSDLNYQXSA-N 0 0 376.372 3.963 50 30 GHEARN Cn1ccnc1[C@H]1CCCN(C(=O)/C=C/c2cn(CCC#N)c3ccccc23)C1 ZINC000225524936 856624917 /nfs/dbraw/zinc/62/49/17/856624917.db2.gz QGKWZWLZOYUSQI-YXBWYFRISA-N 0 0 387.487 3.708 50 30 GHEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)Cc1ccc(Cl)cc1 ZINC000040112201 856667273 /nfs/dbraw/zinc/66/72/73/856667273.db2.gz IGIHCUKTLCMGIO-CYBMUJFWSA-N 0 0 395.894 3.551 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2C)nc2ccsc2c1=O ZINC000009691192 857313335 /nfs/dbraw/zinc/31/33/35/857313335.db2.gz KNEIFVUBKPOJAB-AWEZNQCLSA-N 0 0 399.541 3.922 50 30 GHEARN Cc1nn(CC(F)(F)F)c(C)c1[C@@H]1COCCN1Cc1cccc(C#N)c1 ZINC000096002684 860744308 /nfs/dbraw/zinc/74/43/08/860744308.db2.gz BFLXJSNSUQNLNP-KRWDZBQOSA-N 0 0 378.398 3.507 50 30 GHEARN CCC(=NOC/C=C/Cl)C1C(=O)CC(C[C@@H](C)S(=O)(=O)CC)CC1=O ZINC000104529371 864885933 /nfs/dbraw/zinc/88/59/33/864885933.db2.gz GLOKEOJMCXNRJB-GFAOMVDESA-N 0 0 391.917 3.526 50 30 GHEARN CCCOc1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000252628018 882412965 /nfs/dbraw/zinc/41/29/65/882412965.db2.gz SGPVBDXMKZZXGX-UHFFFAOYSA-N 0 0 397.294 3.550 50 30 GHEARN CCOC(=O)c1c2c(sc1NC(=O)CON=Cc1ccccc1)CCCC2 ZINC000252628896 882558701 /nfs/dbraw/zinc/55/87/01/882558701.db2.gz TUCAAHBHYKMDPE-UHFFFAOYSA-N 0 0 386.473 3.793 50 30 GHEARN CC(C)N1C(=O)[C@@H](CC(=O)NCc2ccccc2)SC1=Nc1ccccc1 ZINC000252630006 882734455 /nfs/dbraw/zinc/73/44/55/882734455.db2.gz USFKWERWVJRKPD-GOSISDBHSA-N 0 0 381.501 3.733 50 30 GHEARN CSc1ncccc1C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000102393923 892932677 /nfs/dbraw/zinc/93/26/77/892932677.db2.gz NTAMMMLTSNKQJA-LDADJPATSA-N 0 0 382.485 3.841 50 30 GHEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)[C@@H](c1cccc(O)c1)CC(=O)O3 ZINC000218061329 894974278 /nfs/dbraw/zinc/97/42/78/894974278.db2.gz IUIHTTQDGFSVKW-CNQPKBAFSA-N 0 0 385.375 3.844 50 30 biogenic GHEARN N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002478534 898117215 /nfs/dbraw/zinc/11/72/15/898117215.db2.gz ALGCRGVDDRTVNG-BBITVKMKSA-N 0 0 376.415 3.955 50 30 GHEARN C#CCCC1(CCC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cc3)C2)N=N1 ZINC000952883053 904638700 /nfs/dbraw/zinc/63/87/00/904638700.db2.gz VYXIPDLCAPYJEA-OAHLLOKOSA-N 0 0 378.398 3.756 50 30 GHEARN COc1ccc(/C=C\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000097993425 916049359 /nfs/dbraw/zinc/04/93/59/916049359.db2.gz OXOLBWSVXGTSGB-AUWJEWJLSA-N 0 0 385.485 3.766 50 30 GHEARN COc1cccc(C2N=NC(=S)N2N=Cc2ccccc2OC(F)F)c1 ZINC000254507690 916779696 /nfs/dbraw/zinc/77/96/96/916779696.db2.gz FKIJJRNLYRZVTP-UHFFFAOYSA-N 0 0 376.388 3.726 50 30 GHEARN O=C(C=NOCc1csc(Br)c1)Nc1ccc(F)cc1F ZINC000254524062 916796413 /nfs/dbraw/zinc/79/64/13/916796413.db2.gz YPIIUNUJHHVZOY-UHFFFAOYSA-N 0 0 375.194 3.930 50 30 GHEARN CCOc1cc(/C=C\C(=O)OCC#N)ccc1OCCOc1ccc(F)cc1 ZINC000006489343 917069472 /nfs/dbraw/zinc/06/94/72/917069472.db2.gz SYEBQUXCXUUJRM-WMZJFQQLSA-N 0 0 385.391 3.762 50 30 GHEARN COC[C@@H](C)N1C(=Nc2cccnc2)SC[C@@]1(O)c1cc2ccccc2o1 ZINC000254867548 917135020 /nfs/dbraw/zinc/13/50/20/917135020.db2.gz JTJDHJFWWKNJPL-JLTOFOAXSA-N 0 0 383.473 3.744 50 30 GHEARN N#Cc1ccsc1NC(=O)COC(=O)/C=C\c1ccc(Br)cc1 ZINC000035681604 1017851924 /nfs/dbraw/zinc/85/19/24/1017851924.db2.gz QJYMKROOSYRHHH-UTCJRWHESA-N 0 0 391.246 3.577 50 30 GHEARN N#Cc1ccc(S(=O)(=O)N2CCS[C@H](c3cc(F)ccc3F)CC2)cc1 ZINC000219358575 222595428 /nfs/dbraw/zinc/59/54/28/222595428.db2.gz DJXZFGAUWJPIAU-SFHVURJKSA-N 0 0 394.468 3.705 50 30 GHEARN O=C(C=CNc1ccc([N+](=O)[O-])cc1Br)c1ccc2c(c1)OCO2 ZINC000005067009 230839127 /nfs/dbraw/zinc/83/91/27/230839127.db2.gz XXGYUMNBGDVJLP-WAYWQWQTSA-N 0 0 391.177 3.895 50 30 GHEARN Cc1ccc(-c2cnn3c2nc(C(C)(C)C)cc3N2CCN(CC#N)CC2)cc1 ZINC000020567250 230905371 /nfs/dbraw/zinc/90/53/71/230905371.db2.gz BXAMMVBHJZHIIE-UHFFFAOYSA-N 0 0 388.519 3.648 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002063667 212263640 /nfs/dbraw/zinc/26/36/40/212263640.db2.gz QZFQTBALAXBUTK-HXUWFJFHSA-N 0 0 397.471 3.973 50 30 GHEARN Cc1cc(N(C)C)ccc1/C=N/n1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000002071724 212263680 /nfs/dbraw/zinc/26/36/80/212263680.db2.gz JJWUINDPRDDYQZ-WSDLNYQXSA-N 0 0 380.517 3.902 50 30 GHEARN N#Cc1c(N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 ZINC000001446742 212245580 /nfs/dbraw/zinc/24/55/80/212245580.db2.gz KDRHGVBSEFDLIQ-LBPRGKRZSA-N 0 0 384.691 3.692 50 30 GHEARN CN(C)N1C(=O)C[C@H](c2cc(Br)cs2)C2=C1CC(C)(C)CC2=O ZINC000001429515 212245286 /nfs/dbraw/zinc/24/52/86/212245286.db2.gz PMVIRRDGXSKCPK-LLVKDONJSA-N 0 0 397.338 3.946 50 30 GHEARN N#Cc1cc2c(nc1SCC(=O)c1cc3ccccc3oc1=O)CCCC2 ZINC000001243650 212232001 /nfs/dbraw/zinc/23/20/01/212232001.db2.gz LYXJJAFLJYKUBN-UHFFFAOYSA-N 0 0 376.437 3.913 50 30 GHEARN O=c1c2c3c(sc2ncn1/N=C/c1ccc(OC(F)F)cc1)CCCC3 ZINC000000943198 212196948 /nfs/dbraw/zinc/19/69/48/212196948.db2.gz DCVUMGLARNMDTG-LSFURLLWSA-N 0 0 375.400 3.820 50 30 GHEARN CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c1C ZINC000000871323 212191135 /nfs/dbraw/zinc/19/11/35/212191135.db2.gz TXULQXRZUDMCAT-UHFFFAOYSA-N 0 0 386.433 3.571 50 30 GHEARN O=C1c2ccc([O-])c(C[NH+]3CCCCC3)c2O/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000002326931 212144803 /nfs/dbraw/zinc/14/48/03/212144803.db2.gz BLBHGMICGQGTNT-UNOMPAQXSA-N 0 0 380.400 3.903 50 30 GHEARN C=CCOCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1 ZINC000136447842 212132325 /nfs/dbraw/zinc/13/23/25/212132325.db2.gz OUBIGLZJPLNSOY-CWBXHPNXSA-N 0 0 387.479 3.928 50 30 GHEARN C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000002334837 212101805 /nfs/dbraw/zinc/10/18/05/212101805.db2.gz LDRQBTVNBSTOGO-UHFFFAOYSA-N 0 0 388.493 3.986 50 30 GHEARN C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NC4CC4)cc3)c(=O)c2c1 ZINC000020426945 212106051 /nfs/dbraw/zinc/10/60/51/212106051.db2.gz GDQXHXOCSCHDNK-UHFFFAOYSA-N 0 0 389.455 3.541 50 30 GHEARN CCOC(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccc3)c2)CC1 ZINC000012739915 212097722 /nfs/dbraw/zinc/09/77/22/212097722.db2.gz GJSLNJFBDKCDDN-UHFFFAOYSA-N 0 0 376.456 3.893 50 30 GHEARN C=CCn1c(SCC(=O)Nc2c(F)cccc2F)nnc1-c1cccnc1 ZINC000008471282 212096132 /nfs/dbraw/zinc/09/61/32/212096132.db2.gz VGDPREOTINAKOO-UHFFFAOYSA-N 0 0 387.415 3.535 50 30 GHEARN C#C[C@](C)(CC)NC(=O)c1cnn2c1nc(-c1ccccc1OC)cc2C(F)F ZINC000004686696 212080046 /nfs/dbraw/zinc/08/00/46/212080046.db2.gz MZZQDKNVJRSIRH-OAQYLSRUSA-N 0 0 398.413 3.874 50 30 GHEARN C=CCn1c(Sc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1C1CCCCC1 ZINC000006078672 212080564 /nfs/dbraw/zinc/08/05/64/212080564.db2.gz DYZBOVLKLZPKAH-UHFFFAOYSA-N 0 0 387.465 3.670 50 30 GHEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1 ZINC000004173429 212077514 /nfs/dbraw/zinc/07/75/14/212077514.db2.gz RVAVHAIEYDALGR-UHFFFAOYSA-N 0 0 396.512 3.642 50 30 GHEARN C=CCn1c(SCc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1O ZINC000002856794 220574467 /nfs/dbraw/zinc/57/44/67/220574467.db2.gz RSXAIOFLAASSJP-UHFFFAOYSA-N 0 0 381.457 3.916 50 30 GHEARN COc1ccc(C(=O)NC(=S)c2c(C)c(CCC#N)n3ccccc23)cc1 ZINC000003236452 220613316 /nfs/dbraw/zinc/61/33/16/220613316.db2.gz DONFJVVLSZPRBF-UHFFFAOYSA-N 0 0 377.469 3.818 50 30 GHEARN CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1 ZINC000004667476 220743894 /nfs/dbraw/zinc/74/38/94/220743894.db2.gz QHTVWVPIFXIBKA-WEVVVXLNSA-N 0 0 375.218 3.810 50 30 GHEARN COC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OC)c3)C(=O)N2C)cc1 ZINC000004679776 220746110 /nfs/dbraw/zinc/74/61/10/220746110.db2.gz KEBKITDAYJMTMM-MSYUKONTSA-N 0 0 382.441 3.716 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)c1 ZINC000004916376 220790660 /nfs/dbraw/zinc/79/06/60/220790660.db2.gz NUUVYWIQEFFOFO-YJBOKZPZSA-N 0 0 377.440 3.708 50 30 GHEARN Cc1cc(C2N=NC(=S)N2N=Cc2ccc(OCc3ccccc3)cc2)n[nH]1 ZINC000005625925 220888594 /nfs/dbraw/zinc/88/85/94/220888594.db2.gz UXYCBFNZXOHRCO-CIAFOILYSA-N 0 0 390.472 3.727 50 30 GHEARN CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccncc1)C1=C(CCCC1=O)N2 ZINC000005868780 220904742 /nfs/dbraw/zinc/90/47/42/220904742.db2.gz PJSIWJUQMKQYGA-OAHLLOKOSA-N 0 0 382.489 3.622 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3F)C2)cc1 ZINC000009087196 221069920 /nfs/dbraw/zinc/06/99/20/221069920.db2.gz RTKCHLOIFWVOBU-LHSJRXKWSA-N 0 0 390.418 3.842 50 30 GHEARN COc1ccc(-c2csc([C@]3(C(N)=O)O[C@H]3/C=C/c3ccccc3)n2)cc1 ZINC000009419450 221080044 /nfs/dbraw/zinc/08/00/44/221080044.db2.gz KSOBMKGLKWMHDL-LOQACUCDSA-N 0 0 378.453 3.612 50 30 biogenic GHEARN N#Cc1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)c1 ZINC000010412091 221102820 /nfs/dbraw/zinc/10/28/20/221102820.db2.gz VRODZDTZIRFUIK-UHFFFAOYSA-N 0 0 388.876 3.937 50 30 GHEARN CCOc1ccc(CCC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000010675669 221106249 /nfs/dbraw/zinc/10/62/49/221106249.db2.gz HKWIKQZWRUQAOT-UHFFFAOYSA-N 0 0 398.528 3.990 50 30 GHEARN COc1ccc2cc(COC(=O)COc3ccccc3C#N)c(Cl)nc2c1 ZINC000011283189 221113604 /nfs/dbraw/zinc/11/36/04/221113604.db2.gz SBSFJFVOOQJZRP-UHFFFAOYSA-N 0 0 382.803 3.891 50 30 GHEARN Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)Cc2ccccc2F)c1C#N ZINC000012261643 221172900 /nfs/dbraw/zinc/17/29/00/221172900.db2.gz MIIRIPBYVINCAG-UHFFFAOYSA-N 0 0 397.450 3.955 50 30 GHEARN N#Cc1nc(-c2ccc(COc3ccc(Cl)cc3)o2)oc1N1CCOCC1 ZINC000012418895 221191367 /nfs/dbraw/zinc/19/13/67/221191367.db2.gz NKXIHLGJSGWBAR-UHFFFAOYSA-N 0 0 385.807 3.875 50 30 GHEARN COc1cccc(-n2c(SCCC#N)nc3sc4c(c3c2=O)CCC4)c1 ZINC000012764831 221227940 /nfs/dbraw/zinc/22/79/40/221227940.db2.gz JIACEQOQILZSBR-UHFFFAOYSA-N 0 0 383.498 3.950 50 30 GHEARN COc1ccc(CCC2CCN(CC(=O)Nc3ccc(C#N)cc3)CC2)cc1 ZINC000012760731 221228339 /nfs/dbraw/zinc/22/83/39/221228339.db2.gz FTKXDOHIVWCPFT-UHFFFAOYSA-N 0 0 377.488 3.850 50 30 GHEARN N#Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012872702 221240544 /nfs/dbraw/zinc/24/05/44/221240544.db2.gz YRJXKQCAFDMEKC-JNCPLXCYSA-N 0 0 377.488 3.704 50 30 GHEARN N#Cc1cccc(NC(=O)Cn2cnc3cc(-c4ccccc4)sc3c2=O)c1 ZINC000014171629 221302090 /nfs/dbraw/zinc/30/20/90/221302090.db2.gz JXKPJRMDJBOAIF-UHFFFAOYSA-N 0 0 386.436 3.635 50 30 GHEARN N#Cc1ccc(CN2CCCN(C(=O)c3ccccc3Br)CC2)cc1 ZINC000014232042 221305788 /nfs/dbraw/zinc/30/57/88/221305788.db2.gz QMFYUOLBNHAMRT-UHFFFAOYSA-N 0 0 398.304 3.669 50 30 GHEARN CCC(=O)N=C(NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 ZINC000018166385 221388178 /nfs/dbraw/zinc/38/81/78/221388178.db2.gz KXCHZZSAINOHPC-UHFFFAOYSA-N 0 0 398.898 3.765 50 30 GHEARN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccc2F)C2=C(CCCC2=O)N1 ZINC000018195066 221389724 /nfs/dbraw/zinc/38/97/24/221389724.db2.gz GXXOEMNERKORLX-HXUWFJFHSA-N 0 0 377.419 3.827 50 30 GHEARN Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1C(=O)C[C@H](c3ccco3)CC1=N2 ZINC000018197884 221390310 /nfs/dbraw/zinc/39/03/10/221390310.db2.gz FPBSBFFSDHVHES-PIGZYNQJSA-N 0 0 381.823 3.522 50 30 GHEARN C/N=C1\S/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)N1C ZINC000018272532 221391164 /nfs/dbraw/zinc/39/11/64/221391164.db2.gz IVOHQDYMSYDGOA-FEGCFHEDSA-N 0 0 376.279 3.772 50 30 GHEARN COc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(OC)c1O ZINC000096973231 533471993 /nfs/dbraw/zinc/47/19/93/533471993.db2.gz ROCLMZWPMIYBBY-WZUFQYTHSA-N 0 0 391.217 3.831 50 30 GHEARN CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000000680128 136196074 /nfs/dbraw/zinc/19/60/74/136196074.db2.gz SMVRBZXOGCFTMV-UHFFFAOYSA-N 0 0 386.858 3.745 50 30 GHEARN CC1CCN(C(=O)[C@@H]2CCCN(c3oc(-c4ccccc4)nc3C#N)C2)CC1 ZINC000041157764 221939468 /nfs/dbraw/zinc/93/94/68/221939468.db2.gz UYTMZHWGRVWFPL-GOSISDBHSA-N 0 0 378.476 3.688 50 30 GHEARN N#Cc1ccsc1NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1 ZINC000058014392 222037607 /nfs/dbraw/zinc/03/76/07/222037607.db2.gz SRSAEGCNUQXYNM-UHFFFAOYSA-N 0 0 382.466 3.846 50 30 GHEARN COCCCCN1C(=O)[C@H](Oc2cc(C)cc(C)c2)[C@H]1c1ccc(C#N)cc1 ZINC000058085105 222039309 /nfs/dbraw/zinc/03/93/09/222039309.db2.gz QFPNHNQVGJWZAO-FGZHOGPDSA-N 0 0 378.472 3.933 50 30 GHEARN N#Cc1cccc(C(=O)NCc2cccc(NC(=O)c3cccc(C#N)c3)c2)c1 ZINC000058315629 222049728 /nfs/dbraw/zinc/04/97/28/222049728.db2.gz NVMRLYWBFLVJQH-UHFFFAOYSA-N 0 0 380.407 3.612 50 30 GHEARN CC(C)[C@@]12C[C@@H]1[C@@H](C)c1nc(N)c(C#N)c(-c3ccc(S(C)(=O)=O)cc3)c12 ZINC000071735476 222188155 /nfs/dbraw/zinc/18/81/55/222188155.db2.gz IWCHETNTQAAGJT-FFUDGTDTSA-N 0 0 381.501 3.637 50 30 GHEARN C#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC ZINC000033696011 518322188 /nfs/dbraw/zinc/32/21/88/518322188.db2.gz CBJHHGBOGUBMSV-NBVRZTHBSA-N 0 0 392.480 3.702 50 30 GHEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc(C)cc2)cc1OC ZINC000065331563 518329073 /nfs/dbraw/zinc/32/90/73/518329073.db2.gz YTLMYVUJJSKWAD-GOSISDBHSA-N 0 0 387.439 3.675 50 30 GHEARN C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccc(Cl)s1 ZINC000100704018 518343837 /nfs/dbraw/zinc/34/38/37/518343837.db2.gz QXJYNVRBKLXUOW-JZJYNLBNSA-N 0 0 389.889 3.750 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nnc(NCc2ccc(OC)cc2)s1 ZINC000012685249 518593693 /nfs/dbraw/zinc/59/36/93/518593693.db2.gz RCJGHUZSZNCXRG-UHFFFAOYSA-N 0 0 392.550 3.676 50 30 GHEARN C=CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000101231710 518834232 /nfs/dbraw/zinc/83/42/32/518834232.db2.gz HXLZJKRGRNVCEV-NHFXJNLRSA-N 0 0 393.439 3.620 50 30 GHEARN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12 ZINC000035870585 518931077 /nfs/dbraw/zinc/93/10/77/518931077.db2.gz GHCPBIQJMTUHIB-PZJWPPBQSA-N 0 0 381.907 3.510 50 30 GHEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c(C)c(NC(=O)COC)ccc21 ZINC000065528026 519073938 /nfs/dbraw/zinc/07/39/38/519073938.db2.gz YKIRUVOXYYAAJW-QGZVFWFLSA-N 0 0 380.444 3.619 50 30 GHEARN C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccccc1OCCCC ZINC000046017863 519079205 /nfs/dbraw/zinc/07/92/05/519079205.db2.gz PLJPXANKNOMPPH-OAHLLOKOSA-N 0 0 399.516 3.711 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccccc1OC ZINC000002544613 519224682 /nfs/dbraw/zinc/22/46/82/519224682.db2.gz CEFZUADETJJOMR-UHFFFAOYSA-N 0 0 380.473 3.871 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccncc2)nnc1-c1ccccc1OCC ZINC000025781581 519225157 /nfs/dbraw/zinc/22/51/57/519225157.db2.gz PYDWATLLDPSKGR-UHFFFAOYSA-N 0 0 395.488 3.656 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nnc1-c1ccccc1OC ZINC000006147837 519250635 /nfs/dbraw/zinc/25/06/35/519250635.db2.gz DMFLDRACBINLQN-AWEZNQCLSA-N 0 0 398.488 3.530 50 30 GHEARN C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1ccncc1 ZINC000006105741 519253518 /nfs/dbraw/zinc/25/35/18/519253518.db2.gz ZWJMPZCJJSOYBR-ZDUSSCGKSA-N 0 0 390.472 3.616 50 30 GHEARN C=C[C@@H]1CC[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)[C@@H](O)C1 ZINC000027533545 519296768 /nfs/dbraw/zinc/29/67/68/519296768.db2.gz SWZMKGKUWRUWCG-COPCDDAFSA-N 0 0 385.529 3.902 50 30 GHEARN CC(C)Oc1ccc(CN2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000064838219 519779072 /nfs/dbraw/zinc/77/90/72/519779072.db2.gz OBXLZDGEQKRDTL-UHFFFAOYSA-N 0 0 379.485 3.796 50 30 GHEARN CCNC(=S)N/N=C\c1cc(Cl)c(OCc2ccccc2)c(OC)c1 ZINC000033286706 519902651 /nfs/dbraw/zinc/90/26/51/519902651.db2.gz QUAPELVKKGQLSL-NHDPSOOVSA-N 0 0 377.897 3.746 50 30 GHEARN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 ZINC000004065972 519972587 /nfs/dbraw/zinc/97/25/87/519972587.db2.gz NUMVQQDOQISCKI-OAQYLSRUSA-N 0 0 383.488 3.797 50 30 GHEARN CC/C(=N/OC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)c1cccs1 ZINC000012384038 520179604 /nfs/dbraw/zinc/17/96/04/520179604.db2.gz QPEDNGNGJWSPCN-UNOMPAQXSA-N 0 0 377.418 3.580 50 30 GHEARN CCOC(=O)C(C(=O)c1ccc([N+](=O)[O-])cc1)=C1NC(C)(C)Cc2ccccc21 ZINC000100504308 520398323 /nfs/dbraw/zinc/39/83/23/520398323.db2.gz CWSYBCRTIUDMHO-HNENSFHCSA-N 0 0 394.427 3.676 50 30 GHEARN CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CCC2 ZINC000004062859 520485825 /nfs/dbraw/zinc/48/58/25/520485825.db2.gz QWIXVEQLBBALQG-OAQYLSRUSA-N 0 0 399.487 3.633 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(O)cc1Cl ZINC000019973769 520495510 /nfs/dbraw/zinc/49/55/10/520495510.db2.gz STIHTQTWKMXRNW-SFHVURJKSA-N 0 0 391.851 3.585 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCCO2 ZINC000019791880 520496189 /nfs/dbraw/zinc/49/61/89/520496189.db2.gz JVCKISNIDUADMR-FQEVSTJZSA-N 0 0 397.471 3.625 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccco2)C1=O ZINC000100209201 520535825 /nfs/dbraw/zinc/53/58/25/520535825.db2.gz WUFFBCYVAJCQJK-UVTDQMKNSA-N 0 0 386.385 3.731 50 30 GHEARN CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000013799237 520664211 /nfs/dbraw/zinc/66/42/11/520664211.db2.gz LBRBZPLTNHPZMG-BRWVUGGUSA-N 0 0 379.508 3.636 50 30 GHEARN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 ZINC000019771504 520824162 /nfs/dbraw/zinc/82/41/62/520824162.db2.gz BCVSKGNFSZEPKL-QFIPXVFZSA-N 0 0 388.467 3.835 50 30 GHEARN CCOC(=O)c1nc(N=NCc2ccc(OC)cc2)sc1Br ZINC000004321524 521598524 /nfs/dbraw/zinc/59/85/24/521598524.db2.gz IKXLQAOZWHUTRK-LZYBPNLTSA-N 0 0 384.255 3.537 50 30 GHEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)ON=C2CCCCC2)cc1 ZINC000001048091 521650420 /nfs/dbraw/zinc/65/04/20/521650420.db2.gz ITEARENVTDRZJU-UHFFFAOYSA-N 0 0 380.510 3.974 50 30 GHEARN COc1cc(C=CC(=O)O[C@@H](C)C(=O)c2ccc(C)cc2)ccc1OCC#N ZINC000003471041 521938335 /nfs/dbraw/zinc/93/83/35/521938335.db2.gz UWXYXTUSNOBVEZ-BPLPYTOXSA-N 0 0 379.412 3.734 50 30 GHEARN COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1OC ZINC000007717230 521939369 /nfs/dbraw/zinc/93/93/69/521939369.db2.gz MCWXHYHATLHGNQ-GQCTYLIASA-N 0 0 385.372 3.669 50 30 GHEARN COc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)ccc1OCC#N ZINC000096401364 521983790 /nfs/dbraw/zinc/98/37/90/521983790.db2.gz VQUNPRDBRCVWPE-CLFYSBASSA-N 0 0 376.412 3.620 50 30 GHEARN COC(=O)c1ccccc1NC=C(C(=O)c1cccs1)C(=O)C(F)(F)F ZINC000100560908 522267100 /nfs/dbraw/zinc/26/71/00/522267100.db2.gz BGMRAPYLDWJQLQ-LUAWRHEFSA-N 0 0 383.347 3.845 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1OC ZINC000016976613 523277665 /nfs/dbraw/zinc/27/76/65/523277665.db2.gz LIKJOGFLTBTPGN-FQEVSTJZSA-N 0 0 395.455 3.618 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 ZINC000102931282 523378384 /nfs/dbraw/zinc/37/83/84/523378384.db2.gz IBOLRUMRWXPPKV-GHNGSUTGSA-N 0 0 395.436 3.972 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nncn2-c2ccccc2)c1 ZINC000004835161 524408879 /nfs/dbraw/zinc/40/88/79/524408879.db2.gz WDIAEDQHWIYXIU-UHFFFAOYSA-N 0 0 391.500 3.923 50 30 GHEARN C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000018141300 525620991 /nfs/dbraw/zinc/62/09/91/525620991.db2.gz FRTOGEQNVZUISY-QHKYSRAXSA-N 0 0 380.878 3.553 50 30 GHEARN C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)ONC(=N)c1cccc([N+](=O)[O-])c1 ZINC000005065515 525929422 /nfs/dbraw/zinc/92/94/22/525929422.db2.gz XNQYDZNMPXNIPZ-ZDUSSCGKSA-N 0 0 385.420 3.523 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1 ZINC000102930111 525944048 /nfs/dbraw/zinc/94/40/48/525944048.db2.gz OQJYIELGEIWNHX-NHFXJNLRSA-N 0 0 389.407 3.916 50 30 GHEARN Cc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000000883222 525983686 /nfs/dbraw/zinc/98/36/86/525983686.db2.gz CXJRVAFVHSKABE-VFNWGFHPSA-N 0 0 399.487 3.914 50 30 GHEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1F ZINC000002533803 526026541 /nfs/dbraw/zinc/02/65/41/526026541.db2.gz HBOPIZWSYDAOFM-LJQANCHMSA-N 0 0 392.386 3.901 50 30 GHEARN C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C(=O)N2CCCC2)C1 ZINC000042399020 526334622 /nfs/dbraw/zinc/33/46/22/526334622.db2.gz DGEPMMSRKBFIMS-HNNXBMFYSA-N 0 0 395.956 3.844 50 30 GHEARN C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)Cc1ccccc1OC ZINC000007759178 526380211 /nfs/dbraw/zinc/38/02/11/526380211.db2.gz ZPMCDRHCJNFDLK-UHFFFAOYSA-N 0 0 393.443 3.511 50 30 GHEARN O=C(CCCC(=O)OC(F)(F)C(F)(F)C(F)F)Nc1ccccc1F ZINC000032581189 526414648 /nfs/dbraw/zinc/41/46/48/526414648.db2.gz DHPCXRZEEVHXAH-UHFFFAOYSA-N 0 0 375.240 3.971 50 30 GHEARN N#CCCN(C(=O)COC(=O)CCc1c[nH]c2ccccc12)c1ccccc1 ZINC000004286788 526449850 /nfs/dbraw/zinc/44/98/50/526449850.db2.gz FORCHAWKFYYHFZ-UHFFFAOYSA-N 0 0 375.428 3.591 50 30 GHEARN N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 ZINC000002302709 526491292 /nfs/dbraw/zinc/49/12/92/526491292.db2.gz LVAGGXOEXJIDEF-LJQANCHMSA-N 0 0 399.498 3.586 50 30 aggregator GHEARN O=C(CCNC(=O)Cc1ccccc1)Nc1cccc(C#Cc2cccs2)c1 ZINC000024865945 526499368 /nfs/dbraw/zinc/49/93/68/526499368.db2.gz LFNRYPAALDKLHV-UHFFFAOYSA-N 0 0 388.492 3.835 50 30 GHEARN C=CCOc1ccc(-c2nonc2NC(=O)c2cc3ccccc3oc2=O)cc1 ZINC000012409769 526831266 /nfs/dbraw/zinc/83/12/66/526831266.db2.gz AKVPLNZCTORCSP-UHFFFAOYSA-N 0 0 389.367 3.660 50 30 GHEARN Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cccs1 ZINC000003364622 527081405 /nfs/dbraw/zinc/08/14/05/527081405.db2.gz LWLANJXCOWUTAQ-UHFFFAOYSA-N 0 0 383.502 3.583 50 30 GHEARN O=S(=O)(N/N=C/c1ccc(COc2ccccc2Cl)o1)c1ccccc1 ZINC000000655605 527203457 /nfs/dbraw/zinc/20/34/57/527203457.db2.gz HIHVGBSNZRARKZ-UDWIEESQSA-N 0 0 390.848 3.824 50 30 GHEARN CC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000013690112 527287290 /nfs/dbraw/zinc/28/72/90/527287290.db2.gz BRRNRFMZUXEAFC-UHFFFAOYSA-N 0 0 375.453 3.729 50 30 GHEARN Cc1nn(-c2ccc(C(=O)N(C)C3(C#N)CCC3)cc2)c(C)c1Br ZINC000065521658 527519932 /nfs/dbraw/zinc/51/99/32/527519932.db2.gz RSABQHQRDJNKJN-UHFFFAOYSA-N 0 0 387.281 3.770 50 30 GHEARN Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)Nc1ccc(OCC#N)cc1 ZINC000040130674 527528545 /nfs/dbraw/zinc/52/85/45/527528545.db2.gz DHYAPJMKUVHDPF-UHFFFAOYSA-N 0 0 378.407 3.712 50 30 GHEARN C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)C(=O)CC ZINC000036119736 527582315 /nfs/dbraw/zinc/58/23/15/527582315.db2.gz HMESGPQSXMGDGV-LJQANCHMSA-N 0 0 398.528 3.678 50 30 GHEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 ZINC000004556234 527639297 /nfs/dbraw/zinc/63/92/97/527639297.db2.gz ZYOCCJGLHDKPBW-BREAQWACSA-N 0 0 391.398 3.826 50 30 GHEARN FC(F)Oc1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000005446189 527695650 /nfs/dbraw/zinc/69/56/50/527695650.db2.gz GHNGQPJJHKLFLN-YSURURNPSA-N 0 0 380.358 3.863 50 30 GHEARN CCOc1cc(/C=C2/CSc3ccccc3C2=O)ccc1OCC(=O)N(C)C ZINC000096792538 528194730 /nfs/dbraw/zinc/19/47/30/528194730.db2.gz MERMLCYHJFUUCJ-WJDWOHSUSA-N 0 0 397.496 3.924 50 30 GHEARN COc1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NC[C@@H]2CCCO2)c1 ZINC000046129498 570211147 /nfs/dbraw/zinc/21/11/47/570211147.db2.gz CEDYXPXCOMSPTN-SFHVURJKSA-N 0 0 387.867 3.726 50 30 GHEARN CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001134146 570246676 /nfs/dbraw/zinc/24/66/76/570246676.db2.gz XHEAQFVZHGZKJW-FQEVSTJZSA-N 0 0 395.459 3.575 50 30 GHEARN C=CCn1c(C)cc(C(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)c1C ZINC000016045224 570249168 /nfs/dbraw/zinc/24/91/68/570249168.db2.gz IYESLENWBNUZGX-UHFFFAOYSA-N 0 0 382.489 3.514 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000006167875 570279539 /nfs/dbraw/zinc/27/95/39/570279539.db2.gz RZBONVFTQSIPER-SXFBWKAHSA-N 0 0 398.509 3.842 50 30 GHEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1 ZINC000023338567 570300075 /nfs/dbraw/zinc/30/00/75/570300075.db2.gz MJJHATAJEXVAJS-UHFFFAOYSA-N 0 0 391.581 3.821 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000002775673 570300636 /nfs/dbraw/zinc/30/06/36/570300636.db2.gz GOGIAFWFHZQSDF-LJQANCHMSA-N 0 0 387.501 3.566 50 30 GHEARN Cc1cc(C(=O)OCC(=O)Nc2ccccc2C#N)c(C)n1-c1ccc(F)cc1 ZINC000004835421 570310289 /nfs/dbraw/zinc/31/02/89/570310289.db2.gz GDXJKCDEKBWSPR-UHFFFAOYSA-N 0 0 391.402 3.900 50 30 GHEARN COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C ZINC000002896824 570317318 /nfs/dbraw/zinc/31/73/18/570317318.db2.gz YJBCHNBXPQLBNN-OAQYLSRUSA-N 0 0 399.487 3.631 50 30 GHEARN N#Cc1ccc(CN2CCN(C(=O)CCCc3c[nH]c4ccccc34)CC2)cc1 ZINC000023437440 570323581 /nfs/dbraw/zinc/32/35/81/570323581.db2.gz UYNVDSGYKZIYGN-UHFFFAOYSA-N 0 0 386.499 3.707 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)SC(=CNCc2ccccc2)C1=O ZINC000100209338 570327371 /nfs/dbraw/zinc/32/73/71/570327371.db2.gz VAJVBIVYGHFEDY-SAPNQHFASA-N 0 0 380.469 3.820 50 30 GHEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000004906034 570362307 /nfs/dbraw/zinc/36/23/07/570362307.db2.gz IDIBWDHVFPMJQN-UHFFFAOYSA-N 0 0 376.338 3.812 50 30 GHEARN Cc1nnc(/N=C(\n2ccnc2)N2N=C(C)S[C@H]2c2ccc(C)cc2)s1 ZINC000004473070 570376465 /nfs/dbraw/zinc/37/64/65/570376465.db2.gz KBOONHVZIJDWBF-UHHPSXQGSA-N 0 0 383.506 3.968 50 30 GHEARN COc1cccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1OC ZINC000004520722 570381405 /nfs/dbraw/zinc/38/14/05/570381405.db2.gz IAAJBLWBKUZNRT-GXTWGEPZSA-N 0 0 383.469 3.770 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000004597234 570386753 /nfs/dbraw/zinc/38/67/53/570386753.db2.gz QIYDSOFICXGVMH-HXUWFJFHSA-N 0 0 399.487 3.956 50 30 GHEARN O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914794 570417814 /nfs/dbraw/zinc/41/78/14/570417814.db2.gz GFINPXOJNAXWKI-YOEHRIQHSA-N 0 0 380.375 3.738 50 30 GHEARN O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccc(F)cc3)CC2=O)N1 ZINC000004914774 570417884 /nfs/dbraw/zinc/41/78/84/570417884.db2.gz HQEKYGZCMPZLOV-YOEHRIQHSA-N 0 0 380.375 3.738 50 30 GHEARN CC(N=Nc1ncc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc([N+](=O)[O-])cc1 ZINC000004947325 570419251 /nfs/dbraw/zinc/41/92/51/570419251.db2.gz GZALWALXAHBPBU-CIAFOILYSA-N 0 0 378.348 3.796 50 30 GHEARN C=CCN1C(=O)[C@H](Cc2ccccc2)S/C1=N/N=C/c1ccc(N(C)C)cc1 ZINC000005737684 570454042 /nfs/dbraw/zinc/45/40/42/570454042.db2.gz ABUPVSYYNNGBPA-UFWXILKJSA-N 0 0 392.528 3.815 50 30 GHEARN Cc1ccc(/N=C2/c3ccccc3N(CN3[C@H](C)COC[C@H]3C)C2=O)cc1C ZINC000226758120 570461497 /nfs/dbraw/zinc/46/14/97/570461497.db2.gz VJQBNUJOZXOSCL-BPPCCPPMSA-N 0 0 377.488 3.838 50 30 GHEARN COP(=O)(OC)[C@H](OS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl ZINC000006169873 570470586 /nfs/dbraw/zinc/47/05/86/570470586.db2.gz WSJOSNBNRRNBEA-VIFPVBQESA-N 0 0 397.600 3.574 50 30 GHEARN N#Cc1ccccc1NC(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 ZINC000006549860 570473050 /nfs/dbraw/zinc/47/30/50/570473050.db2.gz JNAFNOOSUXCVAR-UHFFFAOYSA-N 0 0 375.457 3.747 50 30 GHEARN Cc1ccccc1COc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1 ZINC000252629053 570479133 /nfs/dbraw/zinc/47/91/33/570479133.db2.gz TXPIXHVXPFCXHG-UHFFFAOYSA-N 0 0 380.469 3.886 50 30 GHEARN COc1cc(CN=Nc2c(F)c(F)c(F)c(F)c2F)c([N+](=O)[O-])cc1OC ZINC000006453593 570480817 /nfs/dbraw/zinc/48/08/17/570480817.db2.gz GVMOMBBOQIJPJY-IGCPIRJNSA-N 0 0 391.252 3.754 50 30 GHEARN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nc(C)c(C)c(C)c2C#N)c1C ZINC000005172539 570491585 /nfs/dbraw/zinc/49/15/85/570491585.db2.gz SBBXPSBSBNCMPE-AWEZNQCLSA-N 0 0 385.489 3.974 50 30 GHEARN COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccccn1 ZINC000006786989 570493407 /nfs/dbraw/zinc/49/34/07/570493407.db2.gz MGGIOTRMSFZSAE-SFHVURJKSA-N 0 0 392.436 3.935 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 ZINC000006813178 570494879 /nfs/dbraw/zinc/49/48/79/570494879.db2.gz PUNTZEPLPRIWAN-GOSISDBHSA-N 0 0 385.847 3.873 50 30 GHEARN COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1 ZINC000006820342 570495746 /nfs/dbraw/zinc/49/57/46/570495746.db2.gz OKSAQYKNQBJYKH-DYVFJYSZSA-N 0 0 383.394 3.978 50 30 GHEARN CCn1cc(Br)c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n1 ZINC000006635981 570510999 /nfs/dbraw/zinc/51/09/99/570510999.db2.gz LAQFUBICZAKIKN-VOTSOKGWSA-N 0 0 395.253 3.587 50 30 GHEARN C[C@H]1CCc2c(C#N)c(NC(=O)Cn3c4ccccc4sc3=O)sc2C1 ZINC000006662019 570525656 /nfs/dbraw/zinc/52/56/56/570525656.db2.gz CLCGPFPCOSZDPV-NSHDSACASA-N 0 0 383.498 3.760 50 30 GHEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccco1 ZINC000009483222 570559009 /nfs/dbraw/zinc/55/90/09/570559009.db2.gz QOPSXXPPOIGDMS-OAHLLOKOSA-N 0 0 393.487 3.860 50 30 GHEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3cccs3)s2)n1 ZINC000004335516 570574525 /nfs/dbraw/zinc/57/45/25/570574525.db2.gz NMYDEZZBBNHDEQ-UHFFFAOYSA-N 0 0 387.515 3.881 50 30 GHEARN COc1ccc(-c2nc(-c3ccc(C)cc3)nc(N3CCN(C)CC3)c2C#N)cc1 ZINC000005417033 570588971 /nfs/dbraw/zinc/58/89/71/570588971.db2.gz HUVGWMNVXDGUNS-UHFFFAOYSA-N 0 0 399.498 3.751 50 30 GHEARN N#Cc1cn2c(nc3ccccc32)nc1NC(=O)c1ccccc1Br ZINC000034224321 570598642 /nfs/dbraw/zinc/59/86/42/570598642.db2.gz ULAWMEYOAFLZSL-UHFFFAOYSA-N 0 0 392.216 3.769 50 30 GHEARN COc1ccc(CCC2CCN(CC(=O)Nc3cccc(C#N)c3)CC2)cc1 ZINC000024981620 570642040 /nfs/dbraw/zinc/64/20/40/570642040.db2.gz HSWLNJLKOGGKOE-UHFFFAOYSA-N 0 0 377.488 3.850 50 30 GHEARN C=CCSc1nnc(NC(=O)CSc2nc3cc(C)ccc3[nH]2)s1 ZINC000004912719 570700500 /nfs/dbraw/zinc/70/05/00/570700500.db2.gz CRDNJNXKAOPRFA-UHFFFAOYSA-N 0 0 377.520 3.732 50 30 GHEARN C=CCn1c(S[C@@H](CC)C(N)=O)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000060371619 570739319 /nfs/dbraw/zinc/73/93/19/570739319.db2.gz QLYHPVFJIKITQI-HNNXBMFYSA-N 0 0 399.541 3.975 50 30 GHEARN C=CCn1c2ccc(C)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000100874069 570778702 /nfs/dbraw/zinc/77/87/02/570778702.db2.gz ZPXQYZNXAFMGQC-DQRAZIAOSA-N 0 0 398.484 3.964 50 30 GHEARN C[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000100975550 570784373 /nfs/dbraw/zinc/78/43/73/570784373.db2.gz ISDOPGIWFLNRHI-LAZURVMCSA-N 0 0 386.907 3.615 50 30 GHEARN COC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2C)c(C#N)c1C ZINC000004454693 570784996 /nfs/dbraw/zinc/78/49/96/570784996.db2.gz UXMFKXVLPXQVQU-UHFFFAOYSA-N 0 0 378.837 3.694 50 30 GHEARN COc1ccc(OC)c(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)c1 ZINC000004491584 570809648 /nfs/dbraw/zinc/80/96/48/570809648.db2.gz RSEYQDHSADPDGZ-BIXZQSIESA-N 0 0 383.473 3.784 50 30 GHEARN C=C(C)CN(CC)C(=O)CSc1nnc(Nc2ccccc2OC)s1 ZINC000006035783 570816055 /nfs/dbraw/zinc/81/60/55/570816055.db2.gz QNOBUVQTZCLHRI-UHFFFAOYSA-N 0 0 378.523 3.807 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccccn2)C1=O ZINC000101398057 570821640 /nfs/dbraw/zinc/82/16/40/570821640.db2.gz IKJMEKSISSSURD-RVDMUPIBSA-N 0 0 397.412 3.533 50 30 GHEARN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cccc(O)c2)C1=O ZINC000004688344 570834336 /nfs/dbraw/zinc/83/43/36/570834336.db2.gz TYUXEDOZBNGPBT-ATVHPVEESA-N 0 0 397.452 3.944 50 30 GHEARN CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(CC)nnc2S1 ZINC000004518300 570834739 /nfs/dbraw/zinc/83/47/39/570834739.db2.gz RORIKSJODGYRKO-UHFFFAOYSA-N 0 0 390.896 3.822 50 30 GHEARN N#Cc1ccc(N2CC[C@@H](Oc3ccc(Br)cc3F)C2=O)cc1 ZINC000170621618 570877174 /nfs/dbraw/zinc/87/71/74/570877174.db2.gz UUKXYTSEJPRPSM-MRXNPFEDSA-N 0 0 375.197 3.644 50 30 GHEARN C=CCN(C(=O)c1ccc(Cn2ccccc2=O)o1)c1nc2ccccc2s1 ZINC000032899756 570895669 /nfs/dbraw/zinc/89/56/69/570895669.db2.gz UFGZMRJQNFDDTO-UHFFFAOYSA-N 0 0 391.452 3.932 50 30 GHEARN N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002091830 570939679 /nfs/dbraw/zinc/93/96/79/570939679.db2.gz MHBYKDOTOWEDMY-UHFFFAOYSA-N 0 0 386.389 3.957 50 30 GHEARN C=CCn1c2ccccc2nc1N1CCC(C(=O)NCc2cccs2)CC1 ZINC000012116468 570959551 /nfs/dbraw/zinc/95/95/51/570959551.db2.gz XHRUVBMSGLNCKS-UHFFFAOYSA-N 0 0 380.517 3.817 50 30 GHEARN CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1)C[C@H](C)C#N ZINC000107089980 570970778 /nfs/dbraw/zinc/97/07/78/570970778.db2.gz DNMIXBAOKYPPHQ-YLJYHZDGSA-N 0 0 378.476 3.747 50 30 GHEARN O=C(N1CCc2ccccc21)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000002198631 570996768 /nfs/dbraw/zinc/99/67/68/570996768.db2.gz YGGYUBBVCPSXLV-CYBMUJFWSA-N 0 0 393.205 3.770 50 30 GHEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2CCSc2c[nH]nn2)cn1 ZINC000065384196 571000233 /nfs/dbraw/zinc/00/02/33/571000233.db2.gz SSEQJXVAINFUPC-UHFFFAOYSA-N 0 0 377.477 3.510 50 30 GHEARN CC(C)(O)C#Cc1ccc([C@H]2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)s1 ZINC000065403962 571000624 /nfs/dbraw/zinc/00/06/24/571000624.db2.gz KITCXBPODHPGAJ-OAHLLOKOSA-N 0 0 377.469 3.735 50 30 GHEARN C=CCN1C[C@H](c2nc(CCc3ccccc3)nn2-c2ccc(F)cc2)CC1=O ZINC000065395654 571000725 /nfs/dbraw/zinc/00/07/25/571000725.db2.gz URUCUWDTAPUPSR-GOSISDBHSA-N 0 0 390.462 3.694 50 30 GHEARN Cc1cccc(N2C[C@@H](C(=O)Nc3cc(C#N)cn3C(C)(C)C)CC2=O)c1C ZINC000084213419 571009527 /nfs/dbraw/zinc/00/95/27/571009527.db2.gz NBHPHUHDOGRPHS-KRWDZBQOSA-N 0 0 378.476 3.723 50 30 GHEARN COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)C(=Nc2ccc(C)c(C)c2)S1 ZINC000252610824 571014760 /nfs/dbraw/zinc/01/47/60/571014760.db2.gz IDSQYDJSSDZXIP-SFHVURJKSA-N 0 0 397.500 3.902 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(C)cc1)NC[C@H]1CCCO1 ZINC000046132255 571023864 /nfs/dbraw/zinc/02/38/64/571023864.db2.gz CJUXPLNMHYLDNW-GOSISDBHSA-N 0 0 381.476 3.689 50 30 GHEARN C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1Cl ZINC000012786691 571039312 /nfs/dbraw/zinc/03/93/12/571039312.db2.gz PUHWCWVMMWCMPS-KRWDZBQOSA-N 0 0 377.271 3.637 50 30 GHEARN COc1ccccc1[C@@H](C(C#N)C#N)[C@@H](C(C)=O)C(=O)Nc1ccc(F)c(F)c1 ZINC000003110533 835113872 /nfs/dbraw/zinc/11/38/72/835113872.db2.gz FMPOUILSBSOVMB-WOJBJXKFSA-N 0 0 397.381 3.564 50 30 GHEARN N#Cc1cccc(C(=O)N2CCCCCCNC(=O)C[C@@H]2c2ccccc2)c1 ZINC000257177434 838716816 /nfs/dbraw/zinc/71/68/16/838716816.db2.gz BCEMBEOJNZQAQW-OAQYLSRUSA-N 0 0 375.472 3.822 50 30 GHEARN O=C(C[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1)ON1C(=O)CCC1=O ZINC000334160557 840813263 /nfs/dbraw/zinc/81/32/63/840813263.db2.gz HGNHINODJSRTMN-INIZCTEOSA-N 0 0 375.783 3.608 50 30 GHEARN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cccc(C#N)c12 ZINC000002529492 861257065 /nfs/dbraw/zinc/25/70/65/861257065.db2.gz GUJFIDPSBCRSIN-UHFFFAOYSA-N 0 0 397.228 3.981 50 30 GHEARN C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccccc1F ZINC000002638852 861451668 /nfs/dbraw/zinc/45/16/68/861451668.db2.gz BWYALPRONFEYDI-UHFFFAOYSA-N 0 0 396.491 3.987 50 30 GHEARN COc1ccc(Oc2nc(N3CCOCC3)nc(-c3ccccc3)c2C#N)cc1 ZINC000002836864 846967403 /nfs/dbraw/zinc/96/74/03/846967403.db2.gz FBXFQTBNCRKZTG-UHFFFAOYSA-N 0 0 388.427 3.653 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CCSc1nnc3ccccn31)CCCC2 ZINC000003205639 862252186 /nfs/dbraw/zinc/25/21/86/862252186.db2.gz UZJWISFSBNTJOS-UHFFFAOYSA-N 0 0 383.502 3.662 50 30 GHEARN N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC1CCCC1 ZINC000003219560 862259700 /nfs/dbraw/zinc/25/97/00/862259700.db2.gz OJDJIOYWGHXTHR-UHFFFAOYSA-N 0 0 380.469 3.925 50 30 GHEARN C=CCn1c(SCC(=O)N[C@H](C)CCC)nc2ccc(Cl)cc2c1=O ZINC000003369884 862368637 /nfs/dbraw/zinc/36/86/37/862368637.db2.gz MKEKNOBYGGHRQB-GFCCVEGCSA-N 0 0 379.913 3.633 50 30 GHEARN COc1cc(C=NOCC(=O)Nc2cc(C)on2)ccc1OCc1ccccc1 ZINC000254513637 852598549 /nfs/dbraw/zinc/59/85/49/852598549.db2.gz LKVSSLQJUOHXKZ-UHFFFAOYSA-N 0 0 395.415 3.560 50 30 GHEARN Cc1nc2c3cc(Cl)ccc3[nH]c2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000002311529 855198003 /nfs/dbraw/zinc/19/80/03/855198003.db2.gz BAQHSNLEZUPSIN-AWQFTUOYSA-N 0 0 381.779 3.630 50 30 GHEARN O=[N+]([O-])c1ccc(N=NCc2cccn2-c2ccc(Br)cc2)nc1 ZINC000004083852 862765774 /nfs/dbraw/zinc/76/57/74/862765774.db2.gz PLEKPXADMCCCEG-YBFXNURJSA-N 0 0 386.209 3.989 50 30 GHEARN COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000008837595 856380115 /nfs/dbraw/zinc/38/01/15/856380115.db2.gz ACWBIOXSBZBGAL-MAUKXSAKSA-N 0 0 399.468 3.514 50 30 GHEARN COc1ccc(-n2ccnc2SCCC(=O)Nc2sccc2C#N)cc1 ZINC000040024921 856634391 /nfs/dbraw/zinc/63/43/91/856634391.db2.gz WNACWNBLDHZZDF-UHFFFAOYSA-N 0 0 384.486 3.935 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3ccccc3F)ccc2OCC(C)(C)C1=O ZINC000008959621 856674514 /nfs/dbraw/zinc/67/45/14/856674514.db2.gz IENIZKDZSBZNJK-UHFFFAOYSA-N 0 0 398.434 3.781 50 30 GHEARN COC(=O)c1cccc(C(=O)Nc2ncc(Cc3cccc(C#N)c3)s2)c1 ZINC000040133322 856675262 /nfs/dbraw/zinc/67/52/62/856675262.db2.gz YQBOKNIALCEARL-UHFFFAOYSA-N 0 0 377.425 3.644 50 30 GHEARN Cc1ccc(Nc2nnc(SCC(=O)N(C)CCC#N)s2)cc1Cl ZINC000009112949 856806412 /nfs/dbraw/zinc/80/64/12/856806412.db2.gz ZYYIRUBKUNMVMG-UHFFFAOYSA-N 0 0 381.914 3.708 50 30 GHEARN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1 ZINC000004276268 862925699 /nfs/dbraw/zinc/92/56/99/862925699.db2.gz AWWBPVJFHGRYQP-UHFFFAOYSA-N 0 0 391.518 3.683 50 30 GHEARN CC(=O)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]12 ZINC000257347532 858043237 /nfs/dbraw/zinc/04/32/37/858043237.db2.gz KLEGWZSOQSZBCO-LDENHOCBSA-N 0 0 388.504 3.993 50 30 GHEARN C=C(Cl)CNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O ZINC000270933758 859849418 /nfs/dbraw/zinc/84/94/18/859849418.db2.gz LGFFONSZPDWVTE-VZUCSPMQSA-N 0 0 393.867 3.517 50 30 GHEARN N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(O)cc1 ZINC000020029207 860469821 /nfs/dbraw/zinc/46/98/21/860469821.db2.gz YIKRLMMDPINYAR-UHFFFAOYSA-N 0 0 386.436 3.755 50 30 GHEARN Cc1ccc(S(=O)(=O)Nc2ccccc2CN=Nc2nc(C)cc(C)n2)cc1 ZINC000825181541 864302553 /nfs/dbraw/zinc/30/25/53/864302553.db2.gz CUGVMHLGZOORSG-FYJGNVAPSA-N 0 0 395.488 3.649 50 30 GHEARN C=CCn1c(C)nnc1SCC(=O)Nc1cccc(-c2csc(C)n2)c1 ZINC000007784352 882120854 /nfs/dbraw/zinc/12/08/54/882120854.db2.gz IGWVCGWQJCFCGG-UHFFFAOYSA-N 0 0 385.518 3.935 50 30 GHEARN CCCOc1ccc(Br)cc1C=NNS(=O)(=O)c1ccccc1 ZINC000252627994 882390428 /nfs/dbraw/zinc/39/04/28/882390428.db2.gz SFUAFTWKJKAXES-UHFFFAOYSA-N 0 0 397.294 3.550 50 30 GHEARN COc1cc(CN=Nc2ncnc3sc4c(c32)CCC4)cc(OC)c1OC ZINC000252637383 871328861 /nfs/dbraw/zinc/32/88/61/871328861.db2.gz XSNWNTZNQMDRJJ-UHFFFAOYSA-N 0 0 384.461 3.652 50 30 GHEARN N#Cc1cc(NC(=O)[C@H]2CCN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1F ZINC000216775639 892252028 /nfs/dbraw/zinc/25/20/28/892252028.db2.gz HBUQWFPFUPQYEM-CYBMUJFWSA-N 0 0 392.217 3.996 50 30 GHEARN COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000006824573 898400877 /nfs/dbraw/zinc/40/08/77/898400877.db2.gz ORHRTHDQAXPMOF-NSHDSACASA-N 0 0 385.514 3.880 50 30 GHEARN NS(=O)(=O)c1ccc(N=NC2CCCC[C@@H]2C2CCCCC2)c([N+](=O)[O-])c1 ZINC000004962226 914302869 /nfs/dbraw/zinc/30/28/69/914302869.db2.gz PQAKPTKEEHCJHD-OAHLLOKOSA-N 0 0 394.497 3.781 50 30 GHEARN C[C@H](Sc1ncn(-c2ccccc2)n1)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000028764553 900389264 /nfs/dbraw/zinc/38/92/64/900389264.db2.gz QLGUEOMATZLHSZ-LBPRGKRZSA-N 0 0 395.513 3.808 50 30 GHEARN Cc1cccc2[nH]c([C@@H]3CCCN3C(=O)c3cccc(C#CC(C)(C)O)c3)nc21 ZINC000952970355 904648716 /nfs/dbraw/zinc/64/87/16/904648716.db2.gz ICJUUBJJNIWNMF-FQEVSTJZSA-N 0 0 387.483 3.971 50 30 GHEARN COc1ccc(C(=O)N2CCCS/C2=N/CCc2ccccc2)cc1[N+](=O)[O-] ZINC000105067652 904864984 /nfs/dbraw/zinc/86/49/84/904864984.db2.gz RKEXOYXVKZFSAN-QZQOTICOSA-N 0 0 399.472 3.781 50 30 GHEARN O=C1N/C(=N\N=Cc2ccco2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000245285131 909612383 /nfs/dbraw/zinc/61/23/83/909612383.db2.gz VYGYEEQIPVFYID-ZDUSSCGKSA-N 0 0 381.429 3.759 50 30 GHEARN CCOC(=O)C1=C(Nc2ccccc2)OC(=Cc2cccc(OC)c2OC)C1=O ZINC000097998954 916053635 /nfs/dbraw/zinc/05/36/35/916053635.db2.gz JYMWPAKFNLQSFH-GHRIWEEISA-N 0 0 395.411 3.531 50 30 GHEARN COc1ccc(NC(=O)[C@H](C)ON=Cc2ccc(OC)c(OC)c2)cc1Cl ZINC000254496300 916765999 /nfs/dbraw/zinc/76/59/99/916765999.db2.gz XHWOFAGBFLNFOW-LBPRGKRZSA-N 0 0 392.839 3.744 50 30 GHEARN C/C(C=NNS(=O)(=O)c1ccc(Br)cc1)=C/c1ccccc1 ZINC000254699866 916888891 /nfs/dbraw/zinc/88/88/91/916888891.db2.gz OWWYAPLQCPPCRH-LWUUGPRASA-N 0 0 379.279 3.817 50 30 GHEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)N=C1N=C2C=CC=CN2Cc2ccccc21 ZINC000254709025 916909132 /nfs/dbraw/zinc/90/91/32/916909132.db2.gz ZPWAGQTUTIZFKH-ICBIBNAESA-N 0 0 384.395 3.879 50 30 GHEARN COc1cc(C=CC(=O)OCC(=O)c2ccc(Cl)cc2)ccc1OCC#N ZINC000006497902 917087926 /nfs/dbraw/zinc/08/79/26/917087926.db2.gz ZJOJARILVKKNAT-OQFOIZHKSA-N 0 0 385.803 3.690 50 30 GHEARN CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1 ZINC000035377666 933701388 /nfs/dbraw/zinc/70/13/88/933701388.db2.gz ISTYUYUNBPSMOU-XFQWXJFMSA-N 0 0 393.399 3.875 50 30 GHEARN N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(F)c1 ZINC000004412679 230834347 /nfs/dbraw/zinc/83/43/47/230834347.db2.gz GAZPXQGZBKTTRJ-UHFFFAOYSA-N 0 0 393.340 3.805 50 30 GHEARN N#C[C@@]1([C@@H]2CC(=O)N(c3ccccc3)C2=O)CCCc2cc3c(nc21)CCCC3 ZINC000170626079 231028502 /nfs/dbraw/zinc/02/85/02/231028502.db2.gz UXOMHVGNHSCZDJ-NTKDMRAZSA-N 0 0 385.467 3.638 50 30 GHEARN CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002055437 212262716 /nfs/dbraw/zinc/26/27/16/212262716.db2.gz ZSTVRHCZBHIHTR-NRFANRHFSA-N 0 0 397.471 3.923 50 30 GHEARN O=C(NC(NNc1ccccc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000002050521 212262328 /nfs/dbraw/zinc/26/23/28/212262328.db2.gz SSJUWYFWZTWZCE-UHFFFAOYSA-N 0 0 395.278 3.993 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001208899 212230012 /nfs/dbraw/zinc/23/00/12/212230012.db2.gz FABCELLRKBHMHK-INIZCTEOSA-N 0 0 395.396 3.694 50 30 GHEARN Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000001105413 212217270 /nfs/dbraw/zinc/21/72/70/212217270.db2.gz PZYCEOGJPJDYMG-ZVHZXABRSA-N 0 0 386.455 3.790 50 30 GHEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nnc4ccccn43)sc2C1 ZINC000000710250 212176552 /nfs/dbraw/zinc/17/65/52/212176552.db2.gz NJPMXJOVPCOQJK-LLVKDONJSA-N 0 0 383.502 3.518 50 30 GHEARN CCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000009012433 212160821 /nfs/dbraw/zinc/16/08/21/212160821.db2.gz HJJBJAIOOMSONK-IBGZPJMESA-N 0 0 381.428 3.779 50 30 GHEARN COc1cc(/C=C\C(=O)c2nc3cc(Cl)ccc3n2C)cc2c1OCCO2 ZINC000096055548 212153236 /nfs/dbraw/zinc/15/32/36/212153236.db2.gz KFTRZAMKGZERNJ-UTCJRWHESA-N 0 0 384.819 3.903 50 30 GHEARN C=CCOC(=O)COc1ccc2c(c1)occ(Oc1ccc(OC)cc1)c2=O ZINC000002100895 212143807 /nfs/dbraw/zinc/14/38/07/212143807.db2.gz BVUHMOPKBCMNDO-UHFFFAOYSA-N 0 0 382.368 3.702 50 30 biogenic GHEARN C=CCOc1ccc([C@@H]2CC(=O)N(c3cccc(F)c3)C3=C2C(=O)OC3)cc1 ZINC000035143149 212110978 /nfs/dbraw/zinc/11/09/78/212110978.db2.gz IXLQCQOILWTYEI-SFHVURJKSA-N 0 0 379.387 3.722 50 30 GHEARN C=CCn1c(N)c(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 ZINC000002432264 212103178 /nfs/dbraw/zinc/10/31/78/212103178.db2.gz KPODRCWXFLSGOQ-UHFFFAOYSA-N 0 0 392.484 3.802 50 30 GHEARN C=CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)SC1=S ZINC000001194559 212099312 /nfs/dbraw/zinc/09/93/12/212099312.db2.gz MVMGCBTWAPZASO-UKTHLTGXSA-N 0 0 383.336 3.902 50 30 GHEARN C=CCn1c(SCC(N)=O)nc2scc(-c3ccc(C)c(C)c3)c2c1=O ZINC000001135597 212099333 /nfs/dbraw/zinc/09/93/33/212099333.db2.gz UFCRROKXPLWLOC-UHFFFAOYSA-N 0 0 385.514 3.505 50 30 GHEARN C=CCOc1ccccc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 ZINC000012913089 212097408 /nfs/dbraw/zinc/09/74/08/212097408.db2.gz IREFACFUFWHTJG-HUUCEWRRSA-N 0 0 387.505 3.569 50 30 GHEARN C=CCN(CC=C)C(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O ZINC000000796156 212100490 /nfs/dbraw/zinc/10/04/90/212100490.db2.gz BEWZJVWEBILWKJ-UHFFFAOYSA-N 0 0 390.483 3.807 50 30 GHEARN C=CCNC(=O)COc1ccc2c(c1)oc(C)c(Oc1ccccc1OC)c2=O ZINC000008991119 212096500 /nfs/dbraw/zinc/09/65/00/212096500.db2.gz NSEIPSDEPJLRIB-UHFFFAOYSA-N 0 0 395.411 3.583 50 30 GHEARN C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(CC)cc2)nc2ncccc2c1=O ZINC000008734186 212095573 /nfs/dbraw/zinc/09/55/73/212095573.db2.gz ZVUWOJANPBASII-AWEZNQCLSA-N 0 0 394.500 3.659 50 30 GHEARN C=CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nnc1-c1ccncc1 ZINC000007087107 212082758 /nfs/dbraw/zinc/08/27/58/212082758.db2.gz DZZYCQNDVGBETA-GOSISDBHSA-N 0 0 391.500 3.638 50 30 GHEARN Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)cc1F ZINC000003022947 220599131 /nfs/dbraw/zinc/59/91/31/220599131.db2.gz CKLAWFWQKBQTRU-UHFFFAOYSA-N 0 0 380.416 3.694 50 30 GHEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 ZINC000003304213 220624631 /nfs/dbraw/zinc/62/46/31/220624631.db2.gz RUZQELZXWANKAB-UHFFFAOYSA-N 0 0 381.819 3.807 50 30 GHEARN CCc1nnc2n1N(C(C)=O)C(c1ccc(Cl)c(Cl)c1)=C(C(C)=O)S2 ZINC000004518335 220725160 /nfs/dbraw/zinc/72/51/60/220725160.db2.gz ZFCOGQUYLPDBAZ-UHFFFAOYSA-N 0 0 397.287 3.695 50 30 GHEARN CC(C=Nn1c(=O)[nH]c2c3cc(Cl)ccc3[nH]c2c1=O)=Cc1ccccc1 ZINC000004844393 220774640 /nfs/dbraw/zinc/77/46/40/220774640.db2.gz VQCFIVQULHZAKB-DEELKPIBSA-N 0 0 378.819 3.762 50 30 GHEARN COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc1OC ZINC000004914979 220791495 /nfs/dbraw/zinc/79/14/95/220791495.db2.gz WBCUNGNROQLXJZ-WBVHZDCISA-N 0 0 395.430 3.847 50 30 GHEARN CC(=O)N1CCc2c(C#N)c(NC(=O)CSc3ccc(C)cc3)sc2C1 ZINC000005190883 220841449 /nfs/dbraw/zinc/84/14/49/220841449.db2.gz NCAQJDUXXXOKHF-UHFFFAOYSA-N 0 0 385.514 3.564 50 30 GHEARN CC(=O)/N=C1\NC(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S1 ZINC000005457951 220872115 /nfs/dbraw/zinc/87/21/15/220872115.db2.gz BLEAAZQWBTWUAV-GRSHGNNSSA-N 0 0 393.443 3.935 50 30 GHEARN CC(=O)N1C(C)(C)CC(=NOS(=O)(=O)c2ccc(Cl)cc2)CC1(C)C ZINC000005518134 220880097 /nfs/dbraw/zinc/88/00/97/220880097.db2.gz ZZPIWHYBKWTKEW-UHFFFAOYSA-N 0 0 386.901 3.601 50 30 GHEARN N#Cc1c2c(sc1NC(=O)COC(=O)C13CC4CC(CC(C4)C1)C3)CCC2 ZINC000006063764 220917585 /nfs/dbraw/zinc/91/75/85/220917585.db2.gz ZMINOVMSNRLCBL-UHFFFAOYSA-N 0 0 384.501 3.807 50 30 GHEARN N#Cc1ccc(COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1 ZINC000007707017 221007137 /nfs/dbraw/zinc/00/71/37/221007137.db2.gz CICUKYYGITXSNO-JOCHJYFZSA-N 0 0 384.435 3.643 50 30 GHEARN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1 ZINC000007824593 221013411 /nfs/dbraw/zinc/01/34/11/221013411.db2.gz VXJGCJZQUFPKHH-GOSISDBHSA-N 0 0 388.471 3.504 50 30 GHEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCCc3ccccc32)c1C#N ZINC000008119068 221026655 /nfs/dbraw/zinc/02/66/55/221026655.db2.gz HBKHIOFRFORXJP-LJQANCHMSA-N 0 0 392.503 3.547 50 30 GHEARN Cc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccccc3C#N)cs2)cc1 ZINC000008327412 221036886 /nfs/dbraw/zinc/03/68/86/221036886.db2.gz KAYZAXIMZUVNJT-UHFFFAOYSA-N 0 0 377.425 3.786 50 30 GHEARN CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N(C)c2ccccc2)nc1C ZINC000008776648 221059097 /nfs/dbraw/zinc/05/90/97/221059097.db2.gz LWOLTVRROSTSKC-AWEZNQCLSA-N 0 0 383.473 3.582 50 30 GHEARN COc1cc(/C=C/c2nc(C#N)c(NCc3ccco3)o2)cc(OC)c1OC ZINC000008469944 221042482 /nfs/dbraw/zinc/04/24/82/221042482.db2.gz KZDPUDMDOYSOMO-VOTSOKGWSA-N 0 0 381.388 3.948 50 30 GHEARN COc1ccccc1Nc1nc(N)nc(CSCc2ccc(C#N)cc2)n1 ZINC000009909602 221094557 /nfs/dbraw/zinc/09/45/57/221094557.db2.gz QFEPULLNSCUILQ-UHFFFAOYSA-N 0 0 378.461 3.511 50 30 GHEARN Cc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1C#N ZINC000012415378 221189610 /nfs/dbraw/zinc/18/96/10/221189610.db2.gz MOEIXAOTKNEJSZ-UHFFFAOYSA-N 0 0 383.757 3.648 50 30 GHEARN Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)CSc2nncs2)c1C#N ZINC000012632987 221217002 /nfs/dbraw/zinc/21/70/02/221217002.db2.gz RUIURZQGIPQVJQ-UHFFFAOYSA-N 0 0 387.465 3.687 50 30 GHEARN N#Cc1c(N)nc(Sc2ncccc2[N+](=O)[O-])c(C#N)c1-c1cccs1 ZINC000013575447 221273937 /nfs/dbraw/zinc/27/39/37/221273937.db2.gz DQNIUXIWWXSJIO-UHFFFAOYSA-N 0 0 380.414 3.590 50 30 GHEARN COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccs2)c1 ZINC000013569370 221274092 /nfs/dbraw/zinc/27/40/92/221274092.db2.gz WZHFWVSXYGJGNI-KRWDZBQOSA-N 0 0 396.424 3.836 50 30 GHEARN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)s1 ZINC000014076688 221296685 /nfs/dbraw/zinc/29/66/85/221296685.db2.gz MZXKSBMNLZHMRL-UHFFFAOYSA-N 0 0 375.523 3.982 50 30 GHEARN CCOC(=O)c1sc(NC(=O)c2ccc(C#N)cc2)c(C(=O)OCC)c1C ZINC000017297241 221382743 /nfs/dbraw/zinc/38/27/43/221382743.db2.gz BFPJOYPTLXCQRB-UHFFFAOYSA-N 0 0 386.429 3.534 50 30 GHEARN N#Cc1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1Cl ZINC000019203162 221398697 /nfs/dbraw/zinc/39/86/97/221398697.db2.gz BLCYPBMHAWEFMG-UHFFFAOYSA-N 0 0 376.199 3.802 50 30 GHEARN COc1ccc2nc(NC(N)=NC(=S)Nc3c(C)cccc3C)nc(C)c2c1 ZINC000018130802 221387469 /nfs/dbraw/zinc/38/74/69/221387469.db2.gz ZHIFCMZXAZBPFC-UHFFFAOYSA-N 0 0 394.504 3.908 50 30 GHEARN O=C1C[C@H](c2ccccc2)CC2=Nc3ncnn3[C@H](c3cc(F)cc(F)c3)C12 ZINC000018222033 221390042 /nfs/dbraw/zinc/39/00/42/221390042.db2.gz YGWUEIKJBWTKOE-ZUOKHONESA-N 0 0 378.382 3.972 50 30 GHEARN C=CCOc1ccc(C=C2NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000035238001 221812638 /nfs/dbraw/zinc/81/26/38/221812638.db2.gz MQXZEVDYXUPQGY-SFQUDFHCSA-N 0 0 396.468 3.942 50 30 GHEARN N#Cc1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccc(F)cc3F)no2)cc1 ZINC000064747326 222080992 /nfs/dbraw/zinc/08/09/92/222080992.db2.gz UXOBNMIXSFILSC-QGZVFWFLSA-N 0 0 380.354 3.864 50 30 GHEARN N#Cc1ccc(S(=O)(=O)Cc2ccc(-n3cccn3)cc2)cc1C(F)(F)F ZINC000097109217 222438209 /nfs/dbraw/zinc/43/82/09/222438209.db2.gz SYJKDIOOKKDAER-UHFFFAOYSA-N 0 0 391.374 3.737 50 30 GHEARN CC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)c1 ZINC000098054159 518252590 /nfs/dbraw/zinc/25/25/90/518252590.db2.gz BWBJKQFTBHNFCP-GNKPEBMXSA-N 0 0 380.444 3.643 50 30 GHEARN C#Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1 ZINC000058230365 518364768 /nfs/dbraw/zinc/36/47/68/518364768.db2.gz QEXUPLXTZWHZIA-OAQYLSRUSA-N 0 0 384.435 3.770 50 30 GHEARN C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)c1nc2c(s1)CCCC2 ZINC000023174838 518735324 /nfs/dbraw/zinc/73/53/24/518735324.db2.gz ZYVUYONINQSVGN-CQSZACIVSA-N 0 0 399.491 3.733 50 30 GHEARN C=CCNC(=O)COc1ccc2c(c1)[C@@H](c1ccc(C)cc1)N(C(=O)CC)CC2 ZINC000037603084 518896155 /nfs/dbraw/zinc/89/61/55/518896155.db2.gz AJUBMEFFBZKIDH-XMMPIXPASA-N 0 0 392.499 3.560 50 30 GHEARN C=CCNC(=O)Cc1ccc(N(Cc2cccc(C)c2)C(=O)NCC=C)cc1 ZINC000037557540 518901391 /nfs/dbraw/zinc/90/13/91/518901391.db2.gz WCHNHCTUKDMDHL-UHFFFAOYSA-N 0 0 377.488 3.742 50 30 GHEARN C=CCNC(=O)c1sc2ncnc(NCc3cccc(OC)c3OC)c2c1C ZINC000015008018 518947313 /nfs/dbraw/zinc/94/73/13/518947313.db2.gz RDVRCATWCHZQQO-UHFFFAOYSA-N 0 0 398.488 3.545 50 30 GHEARN C=CCn1c(CNC(=O)c2csc(C)n2)nnc1SCc1cccc(C)c1 ZINC000011783467 519182198 /nfs/dbraw/zinc/18/21/98/519182198.db2.gz MZZMSGHXTUQDDK-UHFFFAOYSA-N 0 0 399.545 3.760 50 30 GHEARN C=CCn1c(SCC(=O)NC2CCCCC2)nc2sc(C)c(C)c2c1=O ZINC000003470696 519206384 /nfs/dbraw/zinc/20/63/84/519206384.db2.gz HZIJCFDPFPERLL-UHFFFAOYSA-N 0 0 391.562 3.802 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1-c1cccnc1 ZINC000001143043 519216471 /nfs/dbraw/zinc/21/64/71/519216471.db2.gz UTABZHZHTHEFEJ-UHFFFAOYSA-N 0 0 379.489 3.819 50 30 GHEARN C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nnc1-c1ccncc1 ZINC000002356488 519216548 /nfs/dbraw/zinc/21/65/48/519216548.db2.gz IHKRCOVEMCMTJZ-UHFFFAOYSA-N 0 0 383.452 3.704 50 30 GHEARN C=CCn1c(SCc2c(C)noc2C)nnc1[C@H]1COc2ccccc2O1 ZINC000004195360 519237337 /nfs/dbraw/zinc/23/73/37/519237337.db2.gz TYQNXYVZANKAGG-QGZVFWFLSA-N 0 0 384.461 3.874 50 30 GHEARN CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccs2)c2ccccc21 ZINC000103740915 519352833 /nfs/dbraw/zinc/35/28/33/519352833.db2.gz XTZMJNMTWYIIMN-MSUUIHNZSA-N 0 0 396.468 3.580 50 30 GHEARN CC(C)CC[C@@]1(C)NC(=O)N(CC(=O)C=C2N(C)c3ccccc3C2(C)C)C1=O ZINC000034852528 519687903 /nfs/dbraw/zinc/68/79/03/519687903.db2.gz CFIRFIZQDSPAPD-FYVGXUMQSA-N 0 0 397.519 3.614 50 30 GHEARN CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)C1=O ZINC000101662085 520068180 /nfs/dbraw/zinc/06/81/80/520068180.db2.gz XOORRGVNYNAAGD-QVKFZJNVSA-N 0 0 391.487 3.674 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1O ZINC000019314508 520496092 /nfs/dbraw/zinc/49/60/92/520496092.db2.gz BLTKZLWJKPJXDC-SFHVURJKSA-N 0 0 385.460 3.568 50 30 GHEARN CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2)NC1=O ZINC000033291569 520807867 /nfs/dbraw/zinc/80/78/67/520807867.db2.gz DMICRWMIXBKJJN-PDGQHHTCSA-N 0 0 396.468 3.829 50 30 GHEARN CC1=C(C(=O)OC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 ZINC000100431375 520816630 /nfs/dbraw/zinc/81/66/30/520816630.db2.gz AJWMGZLTAAAEMT-FQEVSTJZSA-N 0 0 393.439 3.713 50 30 GHEARN CCc1ccccc1NC1=C(C(=O)OC)C(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000036257719 521909594 /nfs/dbraw/zinc/90/95/94/521909594.db2.gz ZNKCFOQNFDTQBV-GZTJUZNOSA-N 0 0 397.452 3.814 50 30 GHEARN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cn3)c2C)cc1 ZINC000004047998 521932077 /nfs/dbraw/zinc/93/20/77/521932077.db2.gz IDJDMCWJOQEZFW-SSDVNMTOSA-N 0 0 393.403 3.630 50 30 GHEARN COc1cc(/C=N/N=c2\sc3ccccc3n2C)cc(Br)c1O ZINC000012571873 521988330 /nfs/dbraw/zinc/98/83/30/521988330.db2.gz UNKGMNJMCVRIIY-RQBLTKDGSA-N 0 0 392.278 3.651 50 30 GHEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)c1 ZINC000058140478 522192018 /nfs/dbraw/zinc/19/20/18/522192018.db2.gz ZSHIBVLLTJCQCE-CALCHBBNSA-N 0 0 392.455 3.514 50 30 GHEARN COc1cc2c(cc1OC)C(=CC(=O)[C@H](C)Oc1ccc(Cl)cc1)NCC2 ZINC000005429273 523021022 /nfs/dbraw/zinc/02/10/22/523021022.db2.gz UHNXCSKBFZCLPD-CYUIRQCWSA-N 0 0 387.863 3.880 50 30 GHEARN COC(=O)COc1ccc(C(=O)/C=C\c2nc3cc(Cl)ccc3n2C)cc1 ZINC000098063070 523220239 /nfs/dbraw/zinc/22/02/39/523220239.db2.gz PZXJNRUHLLRWLF-KTKRTIGZSA-N 0 0 384.819 3.675 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1 ZINC000017138066 523278786 /nfs/dbraw/zinc/27/87/86/523278786.db2.gz NVKACLISHJFLBN-HXUWFJFHSA-N 0 0 395.455 3.618 50 30 GHEARN COc1ccc(-n2cccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004674662 523336936 /nfs/dbraw/zinc/33/69/36/523336936.db2.gz AYPUOHDNDQWENG-XDHOZWIPSA-N 0 0 381.348 3.748 50 30 GHEARN CN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1nc2ccccc2s1 ZINC000100628233 523725588 /nfs/dbraw/zinc/72/55/88/523725588.db2.gz FWAIGDRVXXGELV-BIDVBJRCSA-N 0 0 396.497 3.886 50 30 GHEARN COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(Cl)c1 ZINC000009271505 523796798 /nfs/dbraw/zinc/79/67/98/523796798.db2.gz FKRGEJFRVZORKI-HNNXBMFYSA-N 0 0 377.849 3.626 50 30 GHEARN COc1ccc(C[C@H]2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1 ZINC000013477840 524158094 /nfs/dbraw/zinc/15/80/94/524158094.db2.gz YUAUBWHUKBUZSH-OAHLLOKOSA-N 0 0 391.290 3.920 50 30 GHEARN Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3)n2C)cc1 ZINC000002622494 524896984 /nfs/dbraw/zinc/89/69/84/524896984.db2.gz JTUCFRDENPESNU-UHFFFAOYSA-N 0 0 391.500 3.830 50 30 GHEARN Cc1ccc(N2C(=O)CC[C@H](C(=O)N=C3NCCS3)[C@H]2c2cccs2)cc1 ZINC000069482987 524917456 /nfs/dbraw/zinc/91/74/56/524917456.db2.gz ISQZEHZRHRAVEC-YJBOKZPZSA-N 0 0 399.541 3.760 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc([N+](=O)[O-])c2)cc1 ZINC000017080095 525228945 /nfs/dbraw/zinc/22/89/45/525228945.db2.gz FRPNJDBGQARFLL-YJBOKZPZSA-N 0 0 392.411 3.608 50 30 GHEARN Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O ZINC000001245615 525317054 /nfs/dbraw/zinc/31/70/54/525317054.db2.gz JMLJCNJSFRGDSW-ZVHZXABRSA-N 0 0 385.423 3.872 50 30 GHEARN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 ZINC000071770808 525355534 /nfs/dbraw/zinc/35/55/34/525355534.db2.gz VGJXQYVDZSELEM-OAUGPMCWSA-N 0 0 376.468 3.657 50 30 GHEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1 ZINC000102881016 525383752 /nfs/dbraw/zinc/38/37/52/525383752.db2.gz DMRFWWZCEWVZSA-NHFXJNLRSA-N 0 0 389.407 3.910 50 30 GHEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005446300 525789953 /nfs/dbraw/zinc/78/99/53/525789953.db2.gz MOXNJZXPFPKWSM-UYAOXDASSA-N 0 0 377.440 3.752 50 30 GHEARN CSc1ccccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12 ZINC000004678005 526144808 /nfs/dbraw/zinc/14/48/08/526144808.db2.gz CZIHHRTZURFQEL-OEAKJJBVSA-N 0 0 393.512 3.973 50 30 GHEARN N#CC1(C#N)[C@@H](C(=O)c2ccccc2)C12CCN(C(=O)OCc1ccccc1)CC2 ZINC000004655502 526429747 /nfs/dbraw/zinc/42/97/47/526429747.db2.gz CVEMIWCGOCBWKD-NRFANRHFSA-N 0 0 399.450 3.952 50 30 GHEARN N#CCSc1nc2ccsc2c(=O)n1-c1ccc(Br)cc1 ZINC000071327537 526478785 /nfs/dbraw/zinc/47/87/85/526478785.db2.gz WITAGKWFAXRAGO-UHFFFAOYSA-N 0 0 378.276 3.825 50 30 GHEARN C=CCNC(=O)COC(=O)c1c2ccccc2nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000032910239 526575029 /nfs/dbraw/zinc/57/50/29/526575029.db2.gz NAWSIYVGDMPBMH-HNNXBMFYSA-N 0 0 380.488 3.845 50 30 GHEARN O=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)/C1=C/c1ccc(O)cc1 ZINC000009576123 527135618 /nfs/dbraw/zinc/13/56/18/527135618.db2.gz ZVHUNFIFGLQLOY-XSFVSMFZSA-N 0 0 391.448 3.821 50 30 GHEARN C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nnc1-c1ccncc1 ZINC000006907652 527335422 /nfs/dbraw/zinc/33/54/22/527335422.db2.gz NJAARAMFCUOSDM-MRXNPFEDSA-N 0 0 393.516 3.538 50 30 GHEARN C=CCn1nnnc1NCc1cccc(OC)c1OCc1ccccc1Cl ZINC000004943005 527391701 /nfs/dbraw/zinc/39/17/01/527391701.db2.gz YRKPUSPKZWQMOG-UHFFFAOYSA-N 0 0 385.855 3.712 50 30 GHEARN O=c1[nH]ncc(NN=Cc2ccccc2OCc2ccccc2)c1Br ZINC000096300395 527447168 /nfs/dbraw/zinc/44/71/68/527447168.db2.gz VIVXBOUSEPUALR-JMIUGGIZSA-N 0 0 399.248 3.557 50 30 GHEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1C1CC1 ZINC000007763732 528856341 /nfs/dbraw/zinc/85/63/41/528856341.db2.gz QAHCELFKRLRWGJ-KZULUSFZSA-N 0 0 389.550 3.877 50 30 GHEARN COc1cccc(C(=O)N=C(NCc2cccnc2)Nc2cccc(F)c2)c1 ZINC000046128191 570210564 /nfs/dbraw/zinc/21/05/64/570210564.db2.gz QXXNHEDJNKRENC-UHFFFAOYSA-N 0 0 378.407 3.627 50 30 GHEARN CCOc1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccccc2C)cc1 ZINC000046129362 570211076 /nfs/dbraw/zinc/21/10/76/570211076.db2.gz HYGYZYIUZOEZKT-LJQANCHMSA-N 0 0 381.476 3.771 50 30 GHEARN O=C(N=C(NC[C@@H]1CCCO1)Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1 ZINC000046133140 570213411 /nfs/dbraw/zinc/21/34/11/570213411.db2.gz RZBXZTDAERJJQT-HNNXBMFYSA-N 0 0 395.356 3.620 50 30 GHEARN N#Cc1ccc(OCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 ZINC000006048957 570224453 /nfs/dbraw/zinc/22/44/53/570224453.db2.gz HGZTXAMYGZMFQJ-UHFFFAOYSA-N 0 0 398.503 3.974 50 30 GHEARN N#Cc1cccnc1Oc1ccccc1NC(=O)NC[C@@H]1Cc2ccccc2O1 ZINC000048300160 570233952 /nfs/dbraw/zinc/23/39/52/570233952.db2.gz WUJCLPZVGVDPSK-KRWDZBQOSA-N 0 0 386.411 3.871 50 30 GHEARN C=CCn1c(CCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21 ZINC000013030829 570240171 /nfs/dbraw/zinc/24/01/71/570240171.db2.gz NAUGBMLPVYNQIH-UHFFFAOYSA-N 0 0 379.460 3.602 50 30 GHEARN C[C@H](NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1)C1CC1 ZINC000014228339 570302702 /nfs/dbraw/zinc/30/27/02/570302702.db2.gz WFCMNJWIGHRDMZ-AWEZNQCLSA-N 0 0 379.485 3.817 50 30 GHEARN Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCSCc1ccccc1C#N ZINC000014240329 570303041 /nfs/dbraw/zinc/30/30/41/570303041.db2.gz BLYSRXSXANQKPH-UHFFFAOYSA-N 0 0 393.516 3.856 50 30 GHEARN Cn1cnnc1SCC(=O)Nc1ccc(Br)c2cccnc12 ZINC000005756590 570325509 /nfs/dbraw/zinc/32/55/09/570325509.db2.gz JPVWDFAZPOVHJF-UHFFFAOYSA-N 0 0 378.255 3.506 50 30 GHEARN CSc1nc(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N ZINC000000643859 570341055 /nfs/dbraw/zinc/34/10/55/570341055.db2.gz NTIYSGWYRHSSDT-UHFFFAOYSA-N 0 0 385.301 3.934 50 30 GHEARN N#CC1(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)CCCCC1 ZINC000004846864 570345585 /nfs/dbraw/zinc/34/55/85/570345585.db2.gz YVMVIJRSBZNLCV-UHFFFAOYSA-N 0 0 376.456 3.777 50 30 GHEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(OCc2ccccc2)cc1 ZINC000005009291 570395014 /nfs/dbraw/zinc/39/50/14/570395014.db2.gz WBJHMPQNVSMJJL-UHFFFAOYSA-N 0 0 396.450 3.859 50 30 GHEARN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccccn2)cc1 ZINC000005034536 570425197 /nfs/dbraw/zinc/42/51/97/570425197.db2.gz PXGSJUCITVHURS-NRFANRHFSA-N 0 0 399.450 3.931 50 30 GHEARN C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCC(=O)[O-])c1ccnc2ccccc21 ZINC000244774142 570433608 /nfs/dbraw/zinc/43/36/08/570433608.db2.gz PONBXSSHHMVDIH-PRLPJYAQSA-N 0 0 394.471 3.580 50 30 GHEARN O=C1CCCC2=C1[C@H](c1ccco1)c1c3nc(-c4cccs4)nn3cnc1O2 ZINC000005351915 570434898 /nfs/dbraw/zinc/43/48/98/570434898.db2.gz ROVRCYXODRQBKY-INIZCTEOSA-N 0 0 390.424 3.977 50 30 GHEARN Oc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1O ZINC000006057521 570465302 /nfs/dbraw/zinc/46/53/02/570465302.db2.gz KYRCNKYXCCIVIO-CNHKJKLMSA-N 0 0 381.244 3.834 50 30 GHEARN C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNc1ncc(C#N)cc1Cl ZINC000072289222 570480863 /nfs/dbraw/zinc/48/08/63/570480863.db2.gz PMRLKUVELGWEKT-RISCZKNCSA-N 0 0 380.876 3.779 50 30 GHEARN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCO)[C@@H]1c1ccc(Cl)cc1 ZINC000006565589 570483450 /nfs/dbraw/zinc/48/34/50/570483450.db2.gz SSJWWTLHCNNLOG-MRXNPFEDSA-N 0 0 392.238 3.564 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000006720301 570489913 /nfs/dbraw/zinc/48/99/13/570489913.db2.gz BGAOLMZDTXASBZ-HXUWFJFHSA-N 0 0 388.471 3.719 50 30 GHEARN Cc1nc2n(n1)[C@@H](c1cccc([N+](=O)[O-])c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000006661953 570525830 /nfs/dbraw/zinc/52/58/30/570525830.db2.gz ZTQFEBUPISPDCZ-DJJJIMSYSA-N 0 0 391.387 3.503 50 30 GHEARN C[C@@H](C#N)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] ZINC000072307608 570525850 /nfs/dbraw/zinc/52/58/50/570525850.db2.gz WHQCJYYIEFGTMO-NSHDSACASA-N 0 0 394.840 3.621 50 30 GHEARN CCn1c(CN(C)[C@H](C)C(=O)N(CCC#N)c2ccccc2)nc2ccccc21 ZINC000072308279 570527585 /nfs/dbraw/zinc/52/75/85/570527585.db2.gz RJXOGBKWUWLYRE-GOSISDBHSA-N 0 0 389.503 3.823 50 30 GHEARN CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c1cccnc1 ZINC000009109483 570549573 /nfs/dbraw/zinc/54/95/73/570549573.db2.gz XCJQXNCJKYYAPY-IBGZPJMESA-N 0 0 387.443 3.978 50 30 GHEARN COc1cc(/C=N/n2cnnc2)cc(Br)c1OCc1ccccc1 ZINC000005357478 570560372 /nfs/dbraw/zinc/56/03/72/570560372.db2.gz MVPAWHUYGSGNOE-ZVBGSRNCSA-N 0 0 387.237 3.510 50 30 GHEARN COc1ccccc1[C@H]1c2c3nc(C)nn3cnc2OC2=C1C(=O)CC(C)(C)C2 ZINC000005347952 570562318 /nfs/dbraw/zinc/56/23/18/570562318.db2.gz XOWSXIIWDQEUJG-QGZVFWFLSA-N 0 0 390.443 3.609 50 30 GHEARN N#Cc1ccsc1NC(=O)CSc1nnc(NCc2ccccc2)s1 ZINC000006788698 570594839 /nfs/dbraw/zinc/59/48/39/570594839.db2.gz HAPYXVQYDLZNSN-UHFFFAOYSA-N 0 0 387.515 3.814 50 30 GHEARN CSc1nc2n(n1)[C@H](c1ccc([N+](=O)[O-])cc1)C1C(=O)CC(C)(C)CC1=N2 ZINC000004597827 570629581 /nfs/dbraw/zinc/62/95/81/570629581.db2.gz WZRDRCDFDJHYKE-OAHLLOKOSA-N 0 0 385.449 3.566 50 30 GHEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 ZINC000005642862 570678794 /nfs/dbraw/zinc/67/87/94/570678794.db2.gz UISIQDDWKDLODJ-MRXNPFEDSA-N 0 0 396.516 3.526 50 30 GHEARN Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 ZINC000012756245 570710114 /nfs/dbraw/zinc/71/01/14/570710114.db2.gz LDIBIXDGOCQORN-AWEZNQCLSA-N 0 0 389.879 3.722 50 30 GHEARN Cc1nccn1CCC1CCN(C(=O)Nc2n[nH]c(-c3cccc(C)c3)n2)CC1 ZINC000063855319 570751783 /nfs/dbraw/zinc/75/17/83/570751783.db2.gz BPXXEVAMPUVQFO-UHFFFAOYSA-N 0 0 393.495 3.633 50 30 GHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ncccc3C)nc21 ZINC000334160350 570774444 /nfs/dbraw/zinc/77/44/44/570774444.db2.gz BOMZJHNOEXSYMN-UHFFFAOYSA-N 0 0 390.472 3.600 50 30 GHEARN CC1(C)S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O ZINC000100975174 570784338 /nfs/dbraw/zinc/78/43/38/570784338.db2.gz YFLAMVDUFHQTEA-KNTRCKAVSA-N 0 0 394.905 3.943 50 30 GHEARN N=C(NOC(=O)c1cccs1)c1cccc(OCc2cnc(Cl)s2)c1 ZINC000063111028 570795117 /nfs/dbraw/zinc/79/51/17/570795117.db2.gz CZUMZPNRRHYDOZ-UHFFFAOYSA-N 0 0 393.877 3.914 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CCCC1=O)N2 ZINC000005923784 570804471 /nfs/dbraw/zinc/80/44/71/570804471.db2.gz ONGGRVLZNVRERD-OAHLLOKOSA-N 0 0 385.464 3.976 50 30 GHEARN CC(C)(C)c1ccc(-c2nnc(SCC(=O)N(CCC#N)CCC#N)o2)cc1 ZINC000007161097 570808487 /nfs/dbraw/zinc/80/84/87/570808487.db2.gz XBHPYAVBDMHEBG-UHFFFAOYSA-N 0 0 397.504 3.782 50 30 GHEARN N#Cc1ccc(OCC(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)cc1 ZINC000005990230 570812179 /nfs/dbraw/zinc/81/21/79/570812179.db2.gz OVXNUWJGIXFUIV-UHFFFAOYSA-N 0 0 386.407 3.933 50 30 GHEARN Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)n1 ZINC000007188193 570812264 /nfs/dbraw/zinc/81/22/64/570812264.db2.gz XUVKAZNSDJIFKY-CQSZACIVSA-N 0 0 394.500 3.815 50 30 GHEARN C=C(Cl)C[S@@](=O)Cc1nc(=O)c2c([nH]1)sc(C)c2-c1ccccc1 ZINC000032801312 570825164 /nfs/dbraw/zinc/82/51/64/570825164.db2.gz CQHHLTASQQHPAO-DEOSSOPVSA-N 0 0 378.906 3.961 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 ZINC000003211724 570837852 /nfs/dbraw/zinc/83/78/52/570837852.db2.gz XVECVAGBDHULHI-HTAPYJJXSA-N 0 0 389.451 3.927 50 30 GHEARN N#Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1 ZINC000012560993 570865292 /nfs/dbraw/zinc/86/52/92/570865292.db2.gz ULYCXKZXCOLUSG-UHFFFAOYSA-N 0 0 384.486 3.569 50 30 GHEARN C=CCOc1ccc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1 ZINC000003637281 570879641 /nfs/dbraw/zinc/87/96/41/570879641.db2.gz STUNMBYZIAEJDN-BOPFTXTBSA-N 0 0 395.871 3.584 50 30 GHEARN CS(=O)(=O)N(Cc1ncc(-c2ccc(Cl)cc2)o1)c1cccc(C#N)c1 ZINC000032899459 570895356 /nfs/dbraw/zinc/89/53/56/570895356.db2.gz PTRVDWXUIZBNOW-UHFFFAOYSA-N 0 0 387.848 3.833 50 30 GHEARN C[C@@H](NC(=O)Nc1cc(C#N)c(Br)cn1)c1ccc(F)c(F)c1 ZINC000097164572 570901296 /nfs/dbraw/zinc/90/12/96/570901296.db2.gz OYQOETYGRMOTCL-MRVPVSSYSA-N 0 0 381.180 3.877 50 30 GHEARN N#Cc1cccc(-c2n[nH]c3c2CN(C(=O)c2ccnc4ccccc42)CC3)c1 ZINC000023153645 570919894 /nfs/dbraw/zinc/91/98/94/570919894.db2.gz RLWOMYSTQHULDL-UHFFFAOYSA-N 0 0 379.423 3.695 50 30 GHEARN N#Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000047262027 570950386 /nfs/dbraw/zinc/95/03/86/570950386.db2.gz XQQSYVXEEJILNS-UHFFFAOYSA-N 0 0 399.292 3.566 50 30 GHEARN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(N)=O)n2)cc1 ZINC000001279073 570952704 /nfs/dbraw/zinc/95/27/04/570952704.db2.gz OBQKRRAAJMZDQL-UHFFFAOYSA-N 0 0 375.453 3.873 50 30 GHEARN CS(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Br)cc2)cc1 ZINC000044843522 570980330 /nfs/dbraw/zinc/98/03/30/570980330.db2.gz JOUJFYSWJFBPJW-ZHACJKMWSA-N 0 0 380.263 3.661 50 30 GHEARN N#Cc1c2c(sc1NC(=O)CCCn1cc([N+](=O)[O-])cn1)CCCCCC2 ZINC000004784826 570989495 /nfs/dbraw/zinc/98/94/95/570989495.db2.gz VIJBSTHAHKQWAS-UHFFFAOYSA-N 0 0 387.465 3.802 50 30 GHEARN C=CCc1cc2c(cc1C(C(=O)OC)c1cc3c(cc1CC=C)OCO3)OCO2 ZINC000096191840 570998873 /nfs/dbraw/zinc/99/88/73/570998873.db2.gz DIPRVKMUDXFDEB-UHFFFAOYSA-N 0 0 394.423 3.906 50 30 GHEARN CCOC(=O)CCn1cnc(-c2ccccc2)c1-c1ccc(C#CCO)s1 ZINC000065404916 571000572 /nfs/dbraw/zinc/00/05/72/571000572.db2.gz JXFUURKUHJYQPA-UHFFFAOYSA-N 0 0 380.469 3.576 50 30 GHEARN N#Cc1ccc(N2CC[C@@H](N3CCCc4cc(OC(F)F)ccc43)C2=O)cc1 ZINC000084383851 571016378 /nfs/dbraw/zinc/01/63/78/571016378.db2.gz AWIXGHZMSZHQNB-LJQANCHMSA-N 0 0 383.398 3.718 50 30 GHEARN CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(N(C)C)C2=O)ccc1O ZINC000252613984 571017210 /nfs/dbraw/zinc/01/72/10/571017210.db2.gz JGHAPDCZLXXTNY-ORZNGPHRSA-N 0 0 383.473 3.872 50 30 GHEARN N=c1sc2nc3ccccc3nc2n1N=Cc1ccc(Br)cc1 ZINC000252614926 571017902 /nfs/dbraw/zinc/01/79/02/571017902.db2.gz JNJHCQNNMXJHPZ-UHFFFAOYSA-N 0 0 384.262 3.770 50 30 GHEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1C(F)(F)F)CC(=O)N2 ZINC000004944449 571025521 /nfs/dbraw/zinc/02/55/21/571025521.db2.gz FCRHOLHKCNXJOP-JTQLQIEISA-N 0 0 381.379 3.541 50 30 GHEARN CN(C)c1nc(N=NCc2ccccc2Cl)nc(NCc2ccccc2)n1 ZINC000252623464 571034911 /nfs/dbraw/zinc/03/49/11/571034911.db2.gz OSBAWPHHCHXQQM-UHFFFAOYSA-N 0 0 381.871 3.649 50 30 GHEARN N#Cc1ccc(C2=CCN(S(=O)(=O)CC3(C(F)F)CCCC3)CC2)cc1 ZINC000888092843 842445215 /nfs/dbraw/zinc/44/52/15/842445215.db2.gz WIWCGCSOFPNOHS-UHFFFAOYSA-N 0 0 380.460 3.803 50 30 GHEARN Cc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c(C)n1-c1ccc(F)cc1 ZINC000002616145 861419893 /nfs/dbraw/zinc/41/98/93/861419893.db2.gz UCMJNKLKSLLRHW-UHFFFAOYSA-N 0 0 391.402 3.900 50 30 GHEARN C=CCO[C@H](C)C(=O)Nc1ccccc1[C@H](NC(=O)[C@H](C)OCC=C)C(C)C ZINC000230189177 862175954 /nfs/dbraw/zinc/17/59/54/862175954.db2.gz BOLLVIMQUOHYLV-FUHIMQAGSA-N 0 0 388.508 3.621 50 30 GHEARN C=CCn1c(SCC(=O)c2ccc(NC(C)=O)cc2)nnc1-c1ccoc1C ZINC000003323124 862341546 /nfs/dbraw/zinc/34/15/46/862341546.db2.gz IVNGVHZJCDHGOL-UHFFFAOYSA-N 0 0 396.472 3.966 50 30 GHEARN CC(=NOCC(=O)N1[C@H](C)CCC[C@H]1C)c1nc2ccccc2n1C(F)F ZINC000254834445 853921835 /nfs/dbraw/zinc/92/18/35/853921835.db2.gz IUIDBAQVTBBOKP-CHWSQXEVSA-N 0 0 378.423 3.962 50 30 GHEARN C=C(C)Cn1c2scc(CC(C)C)c2c2nc(-c3ccncc3)nn2c1=O ZINC000031818270 862704155 /nfs/dbraw/zinc/70/41/55/862704155.db2.gz ZCRVUVVXDKLRBR-UHFFFAOYSA-N 0 0 379.489 3.942 50 30 GHEARN N#Cc1ccccc1OCC(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000008142143 856010137 /nfs/dbraw/zinc/01/01/37/856010137.db2.gz XLIGVRJUJOXKSN-UHFFFAOYSA-N 0 0 386.407 3.933 50 30 GHEARN N#Cc1ccccc1OCC(=O)OCC(=O)N(c1ccccc1)C1CCCCC1 ZINC000008142127 856010156 /nfs/dbraw/zinc/01/01/56/856010156.db2.gz VVKRZYRALCAYNU-UHFFFAOYSA-N 0 0 392.455 3.846 50 30 GHEARN C=C(C)CSc1nnc(SCC(=O)NCCc2ccccc2C)s1 ZINC000008521292 856247815 /nfs/dbraw/zinc/24/78/15/856247815.db2.gz FIRURVNHDJERHA-UHFFFAOYSA-N 0 0 379.576 3.966 50 30 GHEARN CCOCCCn1c(S[C@H](C)C#N)nc2ccc(Br)cc2c1=O ZINC000007441323 856637731 /nfs/dbraw/zinc/63/77/31/856637731.db2.gz BLXMEDUXXNNCKT-LLVKDONJSA-N 0 0 396.310 3.590 50 30 GHEARN C=CCN1c2cc(NC(=O)COc3cccc(C)c3)ccc2OCC(C)(C)C1=O ZINC000008959619 856674470 /nfs/dbraw/zinc/67/44/70/856674470.db2.gz VMAFPUNONOAEPV-UHFFFAOYSA-N 0 0 394.471 3.950 50 30 GHEARN COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccco2)C3=O)cc1 ZINC000009419417 857192467 /nfs/dbraw/zinc/19/24/67/857192467.db2.gz BTEPKEVTDXIHCC-ODLFYWEKSA-N 0 0 398.392 3.672 50 30 GHEARN CCn1cc(/C=C2/Oc3c(ccc(OS(C)(=O)=O)c3C)C2=O)c2ccccc21 ZINC000009422208 857195483 /nfs/dbraw/zinc/19/54/83/857195483.db2.gz HVUZYZHFFIENFJ-YBFXNURJSA-N 0 0 397.452 3.924 50 30 GHEARN O=C1C=CC(=N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)C=C1Cl ZINC000585680595 859968362 /nfs/dbraw/zinc/96/83/62/859968362.db2.gz HWGPQFXYUGIVOW-XYHGFMIUSA-N 0 0 384.844 3.525 50 30 GHEARN Cn1cc(C[C@H](CO)CNC(=O)C2(c3ccc(Cl)c(Cl)c3)CCC2)cn1 ZINC000328589997 860175333 /nfs/dbraw/zinc/17/53/33/860175333.db2.gz UBOHWFKTDJZRJP-AWEZNQCLSA-N 0 0 396.318 3.956 50 30 GHEARN CCNC(=O)c1ccc(C)c(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)c1 ZINC000328595418 860184328 /nfs/dbraw/zinc/18/43/28/860184328.db2.gz URTBXJWRPZZBLA-ROUUACIJSA-N 0 0 377.444 3.992 50 30 GHEARN Cc1ccc2[nH]c3c(c2c1)CCC/C3=N/[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000096564692 860983984 /nfs/dbraw/zinc/98/39/84/860983984.db2.gz GLSBXRNICAUPGK-ABBKTIBCSA-N 0 0 393.443 3.604 50 30 GHEARN O=C(CC1=C(c2ccccc2)CCC1=O)N1CCC[C@@H](OCc2cccnc2)C1 ZINC000827926992 865149952 /nfs/dbraw/zinc/14/99/52/865149952.db2.gz PUNJZVVSGMHMBO-HXUWFJFHSA-N 0 0 390.483 3.796 50 30 GHEARN O=c1c2ccccc2nc(N=NCc2ccc3c(c2)OCO3)n1-c1ccccc1 ZINC000252636527 871261327 /nfs/dbraw/zinc/26/13/27/871261327.db2.gz XJMBYELPDXKZKN-UHFFFAOYSA-N 0 0 384.395 3.560 50 30 GHEARN CN=c1scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cccc(O)c1O ZINC000263622259 886631788 /nfs/dbraw/zinc/63/17/88/886631788.db2.gz RACDKHBKTJOQNP-UHFFFAOYSA-N 0 0 391.399 3.642 50 30 GHEARN CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1 ZINC000019796947 900016625 /nfs/dbraw/zinc/01/66/25/900016625.db2.gz BNWMUFBPBHXWFK-UHFFFAOYSA-N 0 0 398.517 3.535 50 30 GHEARN Cc1c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cccc1[N+](=O)[O-] ZINC000002629501 900908331 /nfs/dbraw/zinc/90/83/31/900908331.db2.gz CCROTNCCZXEMML-UDWIEESQSA-N 0 0 394.427 3.941 50 30 GHEARN CC(C)(C)c1ccc(C=NOCC(=O)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000254391904 916626996 /nfs/dbraw/zinc/62/69/96/916626996.db2.gz DIMNZBKPCDXVDF-UHFFFAOYSA-N 0 0 393.531 3.679 50 30 GHEARN Cc1[nH]c2ccccc2c1C=NNS(=O)(=O)c1ccc(Br)cc1 ZINC000254428577 916702569 /nfs/dbraw/zinc/70/25/69/916702569.db2.gz MPWPGPNTHCVRPE-UHFFFAOYSA-N 0 0 392.278 3.551 50 30 GHEARN COCCN=c1scc(C)n1N=Cc1c[nH]c2ccc(Br)cc12 ZINC000254514280 916785411 /nfs/dbraw/zinc/78/54/11/916785411.db2.gz SUYFAXSMMRHAAP-UHFFFAOYSA-N 0 0 393.310 3.531 50 30 GHEARN CCOC(=O)N1C/C(=C\c2ccc(C#N)cc2)C(=O)/C(=C\c2ccc(C#N)cc2)C1 ZINC000006340549 916834336 /nfs/dbraw/zinc/83/43/36/916834336.db2.gz AJWCEKZNIADKOZ-ZCJKAFFOSA-N 0 0 397.434 3.938 50 30 GHEARN COc1ccccc1N1CCN(N=Cc2c(C)nn(-c3ccccc3)c2C)CC1 ZINC000254592269 916840812 /nfs/dbraw/zinc/84/08/12/916840812.db2.gz DALOEKJVBCKEFC-UHFFFAOYSA-N 0 0 389.503 3.654 50 30 GHEARN Cc1cc(C)c(NC(=O)C=NOCC(=O)N2c3ccccc3C[C@@H]2C)c(Cl)c1 ZINC000254834710 917085040 /nfs/dbraw/zinc/08/50/40/917085040.db2.gz HMJFLXOIEYIRPQ-HNNXBMFYSA-N 0 0 399.878 3.876 50 30 GHEARN CC(C)(C)c1ccc(C=NOCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000254868441 917140141 /nfs/dbraw/zinc/14/01/41/917140141.db2.gz SVCWQYGLOUGQKX-UHFFFAOYSA-N 0 0 379.504 3.683 50 30 GHEARN Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1 ZINC000006477185 230848229 /nfs/dbraw/zinc/84/82/29/230848229.db2.gz SWMPFEARDXJGEL-UHFFFAOYSA-N 0 0 392.484 3.579 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCc2ccccc2C1 ZINC000227155612 222708278 /nfs/dbraw/zinc/70/82/78/222708278.db2.gz PGBNJQAKUWOKOW-UHFFFAOYSA-N 0 0 399.859 3.614 50 30 GHEARN O=C(O/N=C1\CCS(=O)(=O)c2sccc21)c1ccc(Cl)c(Cl)c1 ZINC000001393072 212240869 /nfs/dbraw/zinc/24/08/69/212240869.db2.gz LDUBZLAGBXGHOS-SFQUDFHCSA-N 0 0 390.269 3.793 50 30 GHEARN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\c3ccc(C)cc3)S2)cc1 ZINC000001258636 212232509 /nfs/dbraw/zinc/23/25/09/212232509.db2.gz CLCKEIKSNGLPIZ-KRWDZBQOSA-N 0 0 383.473 3.642 50 30 GHEARN BrC(=CN=Nc1nn2cnnc2c2ccccc21)Cc1ccccc1 ZINC000001254776 212231960 /nfs/dbraw/zinc/23/19/60/212231960.db2.gz PBRXLTJEULXKOU-MCXKGUMDSA-N 0 0 393.248 3.533 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 ZINC000001032100 212206691 /nfs/dbraw/zinc/20/66/91/212206691.db2.gz UQFRGSABXZYFRH-HXUWFJFHSA-N 0 0 381.472 3.931 50 30 GHEARN O=C(c1cccs1)C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(F)cc1 ZINC000001019490 212206398 /nfs/dbraw/zinc/20/63/98/212206398.db2.gz DRTFUKZFEVUWTL-RHSMWYFYSA-N 0 0 387.432 3.645 50 30 GHEARN COc1ccccc1N1CCN(/N=C/c2cc(Br)ccc2F)CC1 ZINC000000946821 212197924 /nfs/dbraw/zinc/19/79/24/212197924.db2.gz DWNZSZMQEIFJGW-FYJGNVAPSA-N 0 0 392.272 3.753 50 30 GHEARN O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C(O)C=Cc1ccccc1 ZINC000000852298 212190094 /nfs/dbraw/zinc/19/00/94/212190094.db2.gz GLTGZJUPUNXXEF-RJRNSMGGSA-N 0 0 383.407 3.659 50 30 GHEARN Cc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000000852717 212189660 /nfs/dbraw/zinc/18/96/60/212189660.db2.gz PBIOYGUVAXOEOW-VUUXHMSQSA-N 0 0 393.442 3.745 50 30 GHEARN COC(=O)c1scc(C)c1NC(=O)[C@@H](C)Sc1nc(C)cc(C)c1C#N ZINC000000712073 212177051 /nfs/dbraw/zinc/17/70/51/212177051.db2.gz LFPJGEIQPDQEOU-GFCCVEGCSA-N 0 0 389.502 3.846 50 30 GHEARN CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000000705481 212175208 /nfs/dbraw/zinc/17/52/08/212175208.db2.gz UQZBUENJCMSDKG-KRWDZBQOSA-N 0 0 386.245 3.934 50 30 GHEARN Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000649890 212169735 /nfs/dbraw/zinc/16/97/35/212169735.db2.gz RAYKTLDTGAMCMG-VIFPVBQESA-N 0 0 382.411 3.907 50 30 GHEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1 ZINC000000629566 212167513 /nfs/dbraw/zinc/16/75/13/212167513.db2.gz NEAQOPCIYLFFFQ-FQEVSTJZSA-N 0 0 399.487 3.871 50 30 GHEARN CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(Cl)cc1Cl)C2=O ZINC000005155929 212145478 /nfs/dbraw/zinc/14/54/78/212145478.db2.gz GPPCJXJUFITGLN-UUASQNMZSA-N 0 0 385.224 3.948 50 30 GHEARN CCc1cccc(Oc2ccc(NC(=O)C(=O)NCC#Cc3ccccc3)cn2)c1 ZINC000170653671 212113520 /nfs/dbraw/zinc/11/35/20/212113520.db2.gz UUFBQZMVZNNBHL-UHFFFAOYSA-N 0 0 399.450 3.543 50 30 GHEARN C=CCN(C(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1nc2c(s1)CCCC2 ZINC000023995964 212105817 /nfs/dbraw/zinc/10/58/17/212105817.db2.gz DWUYYKNRBNMDIQ-UHFFFAOYSA-N 0 0 395.484 3.508 50 30 GHEARN O=C(CCc1ccc2c(c1)OCO2)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000012736034 212098171 /nfs/dbraw/zinc/09/81/71/212098171.db2.gz LQIPPQSSNLYHLS-UHFFFAOYSA-N 0 0 375.346 3.535 50 30 GHEARN C=CCSc1nc2nc3c(cc2c(=O)n1Cc1ccccc1)COC(C)(C)C3 ZINC000002254759 212100807 /nfs/dbraw/zinc/10/08/07/212100807.db2.gz QUJZOZSBACTWKI-UHFFFAOYSA-N 0 0 393.512 3.969 50 30 GHEARN C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 ZINC000004686714 212079625 /nfs/dbraw/zinc/07/96/25/212079625.db2.gz UKEJYXUILDSITG-KRWDZBQOSA-N 0 0 376.338 3.540 50 30 GHEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl ZINC000003176588 220608886 /nfs/dbraw/zinc/60/88/86/220608886.db2.gz SWYXCLYZGVYLPX-HNNXBMFYSA-N 0 0 375.852 3.830 50 30 GHEARN CC(=O)N(c1ccc(F)cc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O ZINC000004666671 220743700 /nfs/dbraw/zinc/74/37/00/220743700.db2.gz PNSCVEPLHGLMQK-UHFFFAOYSA-N 0 0 392.430 3.955 50 30 GHEARN COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1 ZINC000004914031 220791404 /nfs/dbraw/zinc/79/14/04/220791404.db2.gz KTZYEMSZQAOTPZ-WFASDCNBSA-N 0 0 383.469 3.770 50 30 GHEARN C=CCNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)OCCCC)cc2)o1 ZINC000005707719 220894258 /nfs/dbraw/zinc/89/42/58/220894258.db2.gz CKRWQPBURXVHFY-HYARGMPZSA-N 0 0 385.489 3.888 50 30 GHEARN N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2)CC1 ZINC000006755467 220958579 /nfs/dbraw/zinc/95/85/79/220958579.db2.gz QOSYSMMPPZRFLU-UHFFFAOYSA-N 0 0 392.846 3.829 50 30 GHEARN N#Cc1ccccc1OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 ZINC000008266259 221034348 /nfs/dbraw/zinc/03/43/48/221034348.db2.gz XDMJEFZCLCSVHA-INIZCTEOSA-N 0 0 377.425 3.969 50 30 GHEARN Cc1ccc(C)c(OCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c1 ZINC000009328137 221077883 /nfs/dbraw/zinc/07/78/83/221077883.db2.gz PVAXWPAPTABWAX-UHFFFAOYSA-N 0 0 392.484 3.858 50 30 GHEARN Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1 ZINC000012418250 221190131 /nfs/dbraw/zinc/19/01/31/221190131.db2.gz ISPACTNPIYSRST-UHFFFAOYSA-N 0 0 390.418 3.623 50 30 GHEARN C[C@@H](C(=O)Nc1sccc1C#N)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000012936136 221248230 /nfs/dbraw/zinc/24/82/30/221248230.db2.gz GPBCETUJPBBRPG-WMLDXEAASA-N 0 0 397.500 3.945 50 30 GHEARN O=C(NC(=Nc1nc2ccccc2o1)NC(=O)c1ccccc1)c1ccccc1 ZINC000013140578 221263292 /nfs/dbraw/zinc/26/32/92/221263292.db2.gz IPXCLVGMBFZCFD-UHFFFAOYSA-N 0 0 384.395 3.675 50 30 GHEARN CSc1ncc(C(=O)OCCOc2ccc(C#N)cc2)n1-c1ccc(F)cc1 ZINC000015126384 221333805 /nfs/dbraw/zinc/33/38/05/221333805.db2.gz PLXVBGUJTFNMNQ-UHFFFAOYSA-N 0 0 397.431 3.841 50 30 GHEARN COc1cc(C#N)ccc1OC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000015988288 221354010 /nfs/dbraw/zinc/35/40/10/221354010.db2.gz MUKQHEVEFBONQI-UHFFFAOYSA-N 0 0 380.444 3.590 50 30 GHEARN CCOC(=O)N1CCN(c2oc(-c3cccc4ccccc43)nc2C#N)CC1 ZINC000016742553 221371412 /nfs/dbraw/zinc/37/14/12/221371412.db2.gz KUXZCOYOTMPASS-UHFFFAOYSA-N 0 0 376.416 3.645 50 30 GHEARN COc1ccc([C@@H]2c3cc(OC)c(OC)cc3NC3=C2C(=O)CCC3)cc1O ZINC000018197165 221389935 /nfs/dbraw/zinc/38/99/35/221389935.db2.gz REHCFXJRFJJHOW-OAQYLSRUSA-N 0 0 381.428 3.983 50 30 GHEARN Nc1nc2n(n1)[C@@H](c1cccc(Cl)c1)C1C(=O)C[C@@H](c3ccco3)CC1=N2 ZINC000018200625 221390158 /nfs/dbraw/zinc/39/01/58/221390158.db2.gz WHGCJJNTZUDZDV-GTNSWQLSSA-N 0 0 381.823 3.522 50 30 GHEARN N#Cc1cccnc1N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000070929269 136165408 /nfs/dbraw/zinc/16/54/08/136165408.db2.gz DQQIBCNPCCTVKK-UHFFFAOYSA-N 0 0 389.286 3.906 50 30 GHEARN N#Cc1ccnc(N2CCC3(CC2)C[C@@H](c2ccccc2)C(=O)N(C2CC2)C3)c1 ZINC000095387232 136178798 /nfs/dbraw/zinc/17/87/98/136178798.db2.gz WSGQQSMQSYXIQV-NRFANRHFSA-N 0 0 386.499 3.718 50 30 GHEARN N#Cc1cccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c1 ZINC000024983626 221622663 /nfs/dbraw/zinc/62/26/63/221622663.db2.gz LXBCLPDRJAQMFO-QGZVFWFLSA-N 0 0 377.425 3.969 50 30 GHEARN CCCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2ccsc2c1=O ZINC000057426445 222032447 /nfs/dbraw/zinc/03/24/47/222032447.db2.gz RZSDYLKCZSECOX-UHFFFAOYSA-N 0 0 398.513 3.861 50 30 GHEARN CCOc1ccc(NC(=O)N2CCC[C@H](OCc3cccnc3)C2)cc1C#N ZINC000096133029 222385921 /nfs/dbraw/zinc/38/59/21/222385921.db2.gz IMKMKHPLLDKNAP-IBGZPJMESA-N 0 0 380.448 3.565 50 30 GHEARN N#Cc1c(N)sc2c1CCN(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2 ZINC000134628943 222526269 /nfs/dbraw/zinc/52/62/69/222526269.db2.gz RCAMBPQBGBVEBL-LJQANCHMSA-N 0 0 381.501 3.787 50 30 GHEARN COc1cccc2c1N(C(=O)CCCOc1ccc(C#N)cc1OC)CCC2 ZINC000040133160 533894003 /nfs/dbraw/zinc/89/40/03/533894003.db2.gz BTLBZJLDFZJSMQ-UHFFFAOYSA-N 0 0 380.444 3.714 50 30 GHEARN C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc2c(c1)OCCO2 ZINC000004478654 518340462 /nfs/dbraw/zinc/34/04/62/518340462.db2.gz DHEIVYHFFZJENE-VZCXRCSSSA-N 0 0 384.844 3.502 50 30 GHEARN C#CCn1c2c(cccc2OCC)sc1=NC(=O)c1ccc(C(C)=O)cc1 ZINC000100910042 518340714 /nfs/dbraw/zinc/34/07/14/518340714.db2.gz SMULAWLDGSAPDU-DQRAZIAOSA-N 0 0 378.453 3.678 50 30 GHEARN C=C(C)CN(CC)C(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](C)CC)c1=O ZINC000014878849 518598218 /nfs/dbraw/zinc/59/82/18/518598218.db2.gz CCJOSTAASLIJRD-INIZCTEOSA-N 0 0 387.524 3.530 50 30 GHEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccncc1 ZINC000016788606 518640340 /nfs/dbraw/zinc/64/03/40/518640340.db2.gz CIWPRQHUFOGBBU-UHFFFAOYSA-N 0 0 383.452 3.786 50 30 GHEARN C=CCN1C(=O)c2ccc(C(=O)N3CC[C@@H](C)Sc4ccccc43)cc2C1=O ZINC000017525554 518849670 /nfs/dbraw/zinc/84/96/70/518849670.db2.gz OZFHEXPWGJTKAJ-CQSZACIVSA-N 0 0 392.480 4.000 50 30 GHEARN C=CCOc1cccc2c1cc(C(=O)NCCOC)n2Cc1ccc(C)cc1 ZINC000035927710 519064360 /nfs/dbraw/zinc/06/43/60/519064360.db2.gz XVEYKFIETIDBCE-UHFFFAOYSA-N 0 0 378.472 3.939 50 30 GHEARN C=CCn1c(=O)c2ccccc2nc1SCc1nnc(-c2ccccc2)o1 ZINC000003531732 519160466 /nfs/dbraw/zinc/16/04/66/519160466.db2.gz GHPWAJFMTYPMLP-UHFFFAOYSA-N 0 0 376.441 3.925 50 30 GHEARN C=CCn1c(CN(C)C/C=C/c2ccccc2)nnc1SC[C@@H]1CCCO1 ZINC000014978965 519178123 /nfs/dbraw/zinc/17/81/23/519178123.db2.gz SRFZCZGEKSESHW-SSVWKNEZSA-N 0 0 384.549 3.880 50 30 GHEARN C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nc2ccccc2c1=O ZINC000003334668 519208609 /nfs/dbraw/zinc/20/86/09/519208609.db2.gz IFMBUHVYNUHZRK-HNNXBMFYSA-N 0 0 379.485 3.552 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1 ZINC000003485342 519221928 /nfs/dbraw/zinc/22/19/28/519221928.db2.gz OLCJTXUTNDTIPA-UHFFFAOYSA-N 0 0 395.444 3.770 50 30 GHEARN C=CCn1c2ccccc2c2nnc(SCC(=O)NCc3cccs3)nc21 ZINC000001428989 519264090 /nfs/dbraw/zinc/26/40/90/519264090.db2.gz LOJRKYUHUJFVNN-UHFFFAOYSA-N 0 0 395.513 3.636 50 30 GHEARN CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000021721935 519877352 /nfs/dbraw/zinc/87/73/52/519877352.db2.gz HCGQPVASDPWWBD-QFIPXVFZSA-N 0 0 379.460 3.786 50 30 GHEARN CC/N=C1/S/C(=C\c2cc(OCC)c(O)cc2Br)C(=O)N1CC ZINC000101501415 520205938 /nfs/dbraw/zinc/20/59/38/520205938.db2.gz GZSFHLWVIMNVMW-YSZNWWIGSA-N 0 0 399.310 3.866 50 30 GHEARN CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC ZINC000100562977 520206748 /nfs/dbraw/zinc/20/67/48/520206748.db2.gz PISCSNQXFPKQFI-HXUWFJFHSA-N 0 0 385.460 3.625 50 30 GHEARN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 ZINC000019928492 520252371 /nfs/dbraw/zinc/25/23/71/520252371.db2.gz XYVZZLHPGIJLOO-HXUWFJFHSA-N 0 0 398.503 3.655 50 30 GHEARN CCN(CC)c1nc(N=NCc2ccccc2F)nc(NCc2ccccc2)n1 ZINC000006995487 520927954 /nfs/dbraw/zinc/92/79/54/520927954.db2.gz AWJKCUXXGATOPP-BUVRLJJBSA-N 0 0 393.470 3.915 50 30 GHEARN COc1cc(C=CC(=O)O[C@H](C)C(=O)c2ccc(C)cc2)ccc1OCC#N ZINC000003471033 521936693 /nfs/dbraw/zinc/93/66/93/521936693.db2.gz UWXYXTUSNOBVEZ-AYAUWGRQSA-N 0 0 379.412 3.734 50 30 GHEARN COc1cc(C=NNc2ccc(Cl)cc2)c(Br)cc1OCCO ZINC000006490529 521992608 /nfs/dbraw/zinc/99/26/08/521992608.db2.gz LSAMDEILOQAFNV-VXLYETTFSA-N 0 0 399.672 3.928 50 30 GHEARN CN(C)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1 ZINC000013728020 522220028 /nfs/dbraw/zinc/22/00/28/522220028.db2.gz XNUGOUVJJRITKE-UHFFFAOYSA-N 0 0 376.485 3.593 50 30 GHEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br ZINC000019772555 522877421 /nfs/dbraw/zinc/87/74/21/522877421.db2.gz ONDGPJIPBLZDKC-MRXNPFEDSA-N 0 0 376.250 3.590 50 30 GHEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102879215 523273289 /nfs/dbraw/zinc/27/32/89/523273289.db2.gz GRPHRKOPLNNGHB-WOOAAIBNSA-N 0 0 383.419 3.592 50 30 GHEARN COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccs2)cc1 ZINC000102805260 523378816 /nfs/dbraw/zinc/37/88/16/523378816.db2.gz PQGZXOAFINWNIQ-GROYHEBESA-N 0 0 396.424 3.679 50 30 GHEARN COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1ccccc1 ZINC000000979618 523443474 /nfs/dbraw/zinc/44/34/74/523443474.db2.gz HSJCOACCWLVBQM-PXLXIMEGSA-N 0 0 396.468 3.587 50 30 GHEARN COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1 ZINC000013482363 523669204 /nfs/dbraw/zinc/66/92/04/523669204.db2.gz AUTHIGPVRCOTLD-YIILKADPSA-N 0 0 392.455 3.926 50 30 GHEARN COc1ccc(CN(C(=O)COc2ccc(CC#N)cc2)[C@H](C)C2CC2)cc1 ZINC000059010143 523988829 /nfs/dbraw/zinc/98/88/29/523988829.db2.gz YVWVMIHRKKHHGA-QGZVFWFLSA-N 0 0 378.472 3.967 50 30 GHEARN CN1c2ccsc2C(=O)C(=CNc2cccc(C(F)(F)F)c2)S1(=O)=O ZINC000013657857 524036630 /nfs/dbraw/zinc/03/66/30/524036630.db2.gz FPYBJFIGGZWFBY-XYOKQWHBSA-N 0 0 388.392 3.683 50 30 GHEARN COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)N1CCOCC1 ZINC000005021940 524315027 /nfs/dbraw/zinc/31/50/27/524315027.db2.gz AGNKSVLEGFKXPF-CMDGGOBGSA-N 0 0 381.428 3.731 50 30 GHEARN Cc1cccc(OCCOc2ccc(C=NN3C(=O)CSC3=S)cc2)c1 ZINC000002962184 524750620 /nfs/dbraw/zinc/75/06/20/524750620.db2.gz LHJACWWXAKBJEC-UDWIEESQSA-N 0 0 386.498 3.647 50 30 GHEARN Cc1ccccc1C[C@H]1S/C(=N/N=C/c2ccc(OC(C)C)cc2)NC1=O ZINC000004725301 525200827 /nfs/dbraw/zinc/20/08/27/525200827.db2.gz VSDOWEZTCKXUKJ-PPRFWAEMSA-N 0 0 381.501 3.946 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc1 ZINC000009332102 525233318 /nfs/dbraw/zinc/23/33/18/525233318.db2.gz JRXPFABARVPBAL-YCRPNKLZSA-N 0 0 390.418 3.842 50 30 GHEARN COc1cccc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1OC ZINC000017995071 525839041 /nfs/dbraw/zinc/83/90/41/525839041.db2.gz HDHLBOWQQIFEDE-MOSHPQCFSA-N 0 0 395.455 3.741 50 30 GHEARN O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1F)c1ccc(F)cc1 ZINC000005595949 526268681 /nfs/dbraw/zinc/26/86/81/526268681.db2.gz NZPFOQTZNTXTRP-KXBFYZLASA-N 0 0 399.393 3.722 50 30 GHEARN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000018008927 526269588 /nfs/dbraw/zinc/26/95/88/526269588.db2.gz IGODXXOUXQMNSQ-FQEVSTJZSA-N 0 0 388.398 3.999 50 30 GHEARN S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1c[nH]c2ccccc12 ZINC000009328562 526390174 /nfs/dbraw/zinc/39/01/74/526390174.db2.gz IQRXYVCHHGASTH-WSDLNYQXSA-N 0 0 385.456 3.987 50 30 GHEARN N#CCCN(C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N)c1ccccc1 ZINC000003247990 526449403 /nfs/dbraw/zinc/44/94/03/526449403.db2.gz YPRKEEFCRIOHLG-UHFFFAOYSA-N 0 0 392.242 3.679 50 30 GHEARN N#CCCn1c2ccccc2nc1SCC(=O)Nc1cccc2nsnc21 ZINC000019079104 526464918 /nfs/dbraw/zinc/46/49/18/526464918.db2.gz NDXILCVDBFDPGA-UHFFFAOYSA-N 0 0 394.485 3.685 50 30 GHEARN N#CCc1ccc([C@H](C#N)C(=O)CCCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000005714398 526485331 /nfs/dbraw/zinc/48/53/31/526485331.db2.gz CEIFENKSILXOMH-IBGZPJMESA-N 0 0 390.399 3.646 50 30 GHEARN NC(=O)SCC(=NS(=O)(=O)c1ccccc1)Nc1cccc2ccccc21 ZINC000018029452 526952626 /nfs/dbraw/zinc/95/26/26/526952626.db2.gz KLGOSFGFMNKWQX-UHFFFAOYSA-N 0 0 399.497 3.851 50 30 GHEARN C=CCn1c2ccccc2nc1SCC(=O)N1CCC(c2ccccc2)=N1 ZINC000004485701 527361662 /nfs/dbraw/zinc/36/16/62/527361662.db2.gz VAOXMPANGSAPNW-UHFFFAOYSA-N 0 0 376.485 3.951 50 30 GHEARN O=C(C=Cc1ccco1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 ZINC000001138450 527638913 /nfs/dbraw/zinc/63/89/13/527638913.db2.gz XFVMDAOEMXWNEV-BYUVYSIJSA-N 0 0 387.435 3.729 50 30 GHEARN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000095547887 527672339 /nfs/dbraw/zinc/67/23/39/527672339.db2.gz KQCPTYXNVCECFN-FQEVSTJZSA-N 0 0 387.439 3.552 50 30 GHEARN CC(C)CN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000218595116 527957013 /nfs/dbraw/zinc/95/70/13/527957013.db2.gz ZFHCDIJKRCESBE-UHFFFAOYSA-N 0 0 392.322 3.741 50 30 GHEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1cc(F)ccc1Br ZINC000048368264 570247902 /nfs/dbraw/zinc/24/79/02/570247902.db2.gz TYTYHSKVMQZMLN-LLVKDONJSA-N 0 0 377.213 3.544 50 30 GHEARN Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C#N)cc2)cs1 ZINC000012852304 570266522 /nfs/dbraw/zinc/26/65/22/570266522.db2.gz PSFLTYNZDHZJGO-UHFFFAOYSA-N 0 0 381.482 3.742 50 30 GHEARN C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2Cl)ccc1F ZINC000029055274 570310488 /nfs/dbraw/zinc/31/04/88/570310488.db2.gz YOQQDQKOGBDNFT-UHFFFAOYSA-N 0 0 382.844 3.504 50 30 GHEARN C=CCNC(=O)c1ccc(NC(=O)c2ccn(-c3ccccc3Cl)n2)cc1 ZINC000050334922 570333306 /nfs/dbraw/zinc/33/33/06/570333306.db2.gz NZEWSSJEBXUTNE-UHFFFAOYSA-N 0 0 380.835 3.694 50 30 GHEARN CC(O)=C1C(=O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Br)cc1 ZINC000004888934 570356652 /nfs/dbraw/zinc/35/66/52/570356652.db2.gz KSSQZLFHMANOEU-INIZCTEOSA-N 0 0 388.217 3.644 50 30 GHEARN N#Cc1ccc(NN=C2c3ccccc3C=C(C(=O)Nc3ccccc3)C2=O)cc1 ZINC000004368856 570371459 /nfs/dbraw/zinc/37/14/59/570371459.db2.gz AVRZLTDBLUYHIH-SLMZUGIISA-N 0 0 392.418 3.979 50 30 GHEARN CC(C)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1 ZINC000005009244 570395023 /nfs/dbraw/zinc/39/50/23/570395023.db2.gz ZABJFECELGJMMU-UHFFFAOYSA-N 0 0 393.468 3.578 50 30 GHEARN COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1OC ZINC000004913928 570417521 /nfs/dbraw/zinc/41/75/21/570417521.db2.gz JKWAXWZCSSPBMH-UONOGXRCSA-N 0 0 383.469 3.770 50 30 GHEARN COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2)cc1OC ZINC000004914307 570417823 /nfs/dbraw/zinc/41/78/23/570417823.db2.gz GQTZWRJYHSXPIE-DOTOQJQBSA-N 0 0 395.430 3.847 50 30 GHEARN C/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 ZINC000005103086 570429459 /nfs/dbraw/zinc/42/94/59/570429459.db2.gz VONAOLQGOZPIDD-XQNSMLJCSA-N 0 0 393.468 3.641 50 30 GHEARN CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccccc3Cl)NC2=O)cc1 ZINC000005214280 570431601 /nfs/dbraw/zinc/43/16/01/570431601.db2.gz QKOBZCUICWCPNW-RHLNUJDMSA-N 0 0 387.892 3.903 50 30 GHEARN C#CCOc1ccccc1CN(C)C(=O)Nc1nnc(CC2CCCC2)s1 ZINC000072270429 570434809 /nfs/dbraw/zinc/43/48/09/570434809.db2.gz IWCZOINOOPPXEY-UHFFFAOYSA-N 0 0 384.505 3.947 50 30 GHEARN N#C[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245309653 570435025 /nfs/dbraw/zinc/43/50/25/570435025.db2.gz DVDPJVLXKDRKAQ-ACESQOTJSA-N 0 0 391.430 3.879 50 30 GHEARN CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000005923852 570461905 /nfs/dbraw/zinc/46/19/05/570461905.db2.gz XZDULZDJCUGEQR-HNNXBMFYSA-N 0 0 396.516 3.868 50 30 GHEARN N#C[C@H](Cc1ccccc1)Sc1nnnn1-c1ccc(OC(F)(F)F)cc1 ZINC000006589764 570487522 /nfs/dbraw/zinc/48/75/22/570487522.db2.gz YTDIQVHBRARWGR-HNNXBMFYSA-N 0 0 391.378 3.788 50 30 GHEARN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccncc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000006856314 570496713 /nfs/dbraw/zinc/49/67/13/570496713.db2.gz HFLBYLFZKSZFIK-HXUWFJFHSA-N 0 0 388.471 3.719 50 30 GHEARN CCCS(=O)(=O)c1nnc(NC(=O)COc2cc(C)ccc2C(C)C)s1 ZINC000008767245 570541076 /nfs/dbraw/zinc/54/10/76/570541076.db2.gz ZSYZGMLDWRGKBG-UHFFFAOYSA-N 0 0 397.522 3.821 50 30 GHEARN C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000002946260 570541479 /nfs/dbraw/zinc/54/14/79/570541479.db2.gz SBDZMNPEPGTZAC-LDADJPATSA-N 0 0 394.408 3.843 50 30 GHEARN O=C(C=C1NCCc2cc3c(cc21)OCCCO3)c1cc(Cl)nc(Cl)c1 ZINC000005353025 570559952 /nfs/dbraw/zinc/55/99/52/570559952.db2.gz GCZQSOXKKZRIBJ-UVTDQMKNSA-N 0 0 391.254 3.919 50 30 GHEARN COc1cc(C=NNc2cc(C)c3ccccc3n2)cc(OC)c1OC(C)=O ZINC000005370428 570565905 /nfs/dbraw/zinc/56/59/05/570565905.db2.gz BVJOOIUMFXWISK-WSDLNYQXSA-N 0 0 379.416 3.932 50 30 GHEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)Cc1ccc(C(F)(F)F)cc1 ZINC000006755798 570572884 /nfs/dbraw/zinc/57/28/84/570572884.db2.gz KMXUAFJGYXFXGV-MFOYZWKCSA-N 0 0 375.346 3.733 50 30 GHEARN CCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccnc1 ZINC000004331428 570575720 /nfs/dbraw/zinc/57/57/20/570575720.db2.gz QEZPFBRMLRVOMW-CQSZACIVSA-N 0 0 381.505 3.766 50 30 GHEARN CCc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000051517577 570669440 /nfs/dbraw/zinc/66/94/40/570669440.db2.gz HXEFJUHPEKDHPM-MTJSOVHGSA-N 0 0 388.880 3.605 50 30 GHEARN C=CCOc1ccc(CNc2cccc(CN3C(=O)CNC3=O)c2)cc1Cl ZINC000156440650 570694650 /nfs/dbraw/zinc/69/46/50/570694650.db2.gz SFXXKWKTWUEQIP-UHFFFAOYSA-N 0 0 385.851 3.569 50 30 GHEARN CC[C@H](C)C(=O)N=C(NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 ZINC000065166416 570718693 /nfs/dbraw/zinc/71/86/93/570718693.db2.gz ISVLWLXBNRVTGB-AWEZNQCLSA-N 0 0 392.507 3.748 50 30 GHEARN Cc1cccc(-n2c(SCc3cccc(C#N)c3)nnc2N2CCOCC2)c1 ZINC000006994005 570732572 /nfs/dbraw/zinc/73/25/72/570732572.db2.gz TXFHKUAIUNQJCR-UHFFFAOYSA-N 0 0 391.500 3.576 50 30 GHEARN COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@H]21 ZINC000253498710 570733203 /nfs/dbraw/zinc/73/32/03/570733203.db2.gz GWEKWJOSBYDYDP-RUXGNDLTSA-N 0 0 398.499 3.913 50 30 GHEARN C=CCn1c(S[C@H](CC)C(N)=O)nc2scc(-c3ccc(C)cc3)c2c1=O ZINC000060371620 570739387 /nfs/dbraw/zinc/73/93/87/570739387.db2.gz QLYHPVFJIKITQI-OAHLLOKOSA-N 0 0 399.541 3.975 50 30 GHEARN Cc1ccc(-c2c(C#N)c(SCC(N)=O)nc3c4ccccc4nnc32)cc1 ZINC000001106233 570753606 /nfs/dbraw/zinc/75/36/06/570753606.db2.gz CPYHQBXCFRKYHO-UHFFFAOYSA-N 0 0 385.452 3.603 50 30 GHEARN C[C@H]1CC(=O)c2c1c(F)ccc2OCC(=O)N(CCC#N)c1ccc(F)cc1 ZINC000032789274 570814404 /nfs/dbraw/zinc/81/44/04/570814404.db2.gz DVLXZPIFHNLDPO-ZDUSSCGKSA-N 0 0 384.382 3.980 50 30 GHEARN COCCn1c(C)cc(C(=O)CSc2nc3ccccc3n2CCC#N)c1C ZINC000012531796 570834347 /nfs/dbraw/zinc/83/43/47/570834347.db2.gz BZXDDRONEGHCOJ-UHFFFAOYSA-N 0 0 396.516 3.990 50 30 GHEARN CC(=O)C1=C(c2ccc(C3CCCCC3)cc2)N(C(C)=O)n2cnnc2S1 ZINC000004518310 570834694 /nfs/dbraw/zinc/83/46/94/570834694.db2.gz QGGKIGZOCOWXCP-UHFFFAOYSA-N 0 0 382.489 3.874 50 30 GHEARN COc1cc([C@@H](C)NS(=O)(=O)c2cccc(C#N)c2)ccc1OCC(C)C ZINC000032831163 570844596 /nfs/dbraw/zinc/84/45/96/570844596.db2.gz RTXMSYOERCQBLK-OAHLLOKOSA-N 0 0 388.489 3.641 50 30 GHEARN CSc1nc(C2CC2)cc(C(=O)N2CCN(c3cccc(C)c3)CC2)c1C#N ZINC000032848079 570853619 /nfs/dbraw/zinc/85/36/19/570853619.db2.gz GMXFTLPAAUCMSR-UHFFFAOYSA-N 0 0 392.528 3.823 50 30 GHEARN COc1cc(C2=Nc3ncnn3/C2=N/Cc2ccc(F)cc2)ccc1OC(C)C ZINC000102651074 570855482 /nfs/dbraw/zinc/85/54/82/570855482.db2.gz WZUJHFYHSJARQS-BSYVCWPDSA-N 0 0 393.422 3.794 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1 ZINC000003563070 570875393 /nfs/dbraw/zinc/87/53/93/570875393.db2.gz SQQKYTVQCDBKMV-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN CN(/N=C/c1ccccn1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl ZINC000004588073 570922923 /nfs/dbraw/zinc/92/29/23/570922923.db2.gz NICSAMBICSLUGG-LSFURLLWSA-N 0 0 392.221 3.544 50 30 GHEARN C=CCN(C(=O)CCn1c2ccccc2n(CC)c1=O)[C@@H]1CCc2ccccc21 ZINC000032915479 570926551 /nfs/dbraw/zinc/92/65/51/570926551.db2.gz YPHOBHWAXFMFRO-HXUWFJFHSA-N 0 0 389.499 3.915 50 30 GHEARN C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(Cl)nn1 ZINC000065363691 571000250 /nfs/dbraw/zinc/00/02/50/571000250.db2.gz ZQXIOTTXZNHOAJ-CQSZACIVSA-N 0 0 395.850 3.663 50 30 GHEARN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c1OC ZINC000019638032 571022253 /nfs/dbraw/zinc/02/22/53/571022253.db2.gz VDEPIZDFXCXMCI-IBGZPJMESA-N 0 0 385.460 3.623 50 30 GHEARN COc1ccc(C)cc1NC(=NC(=O)c1ccc(F)cc1)NC[C@H]1CCCO1 ZINC000046132232 571023878 /nfs/dbraw/zinc/02/38/78/571023878.db2.gz KCBYKZZOYKAYHZ-QGZVFWFLSA-N 0 0 385.439 3.520 50 30 GHEARN Cc1ccc(O[C@@H]2C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C#N)cc2)c(C)c1 ZINC000241231052 571025603 /nfs/dbraw/zinc/02/56/03/571025603.db2.gz KROOCHHQSSZVTN-HJNYFJLDSA-N 0 0 376.456 3.685 50 30 GHEARN COCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=Nc1ccccc1 ZINC000252620525 571026806 /nfs/dbraw/zinc/02/68/06/571026806.db2.gz MFVFIHDNBRQOFC-JEESXGFFSA-N 0 0 382.441 3.666 50 30 GHEARN N#Cc1cccc(COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012783521 571037089 /nfs/dbraw/zinc/03/70/89/571037089.db2.gz DXKRCJLFUFNHSC-PJVWNMJMSA-N 0 0 392.499 3.809 50 30 GHEARN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccncc1 ZINC000004907278 571042677 /nfs/dbraw/zinc/04/26/77/571042677.db2.gz PJYDDKTYGASNKT-UHFFFAOYSA-N 0 0 385.880 3.910 50 30 GHEARN C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C)c2)nnc1-c1ccncc1 ZINC000006907751 571045710 /nfs/dbraw/zinc/04/57/10/571045710.db2.gz PGIXTAUKFSKAOH-OAHLLOKOSA-N 0 0 379.489 3.954 50 30 GHEARN