smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NN=Cc2cccc([N+](=O)[O-])c2)nc(-c2ccccc2O)n1 ZINC000005003051 525042711 /nfs/dbraw/zinc/04/27/11/525042711.db2.gz NXTLEFHKIYQJOL-YBFXNURJSA-N 0 1 349.350 3.512 40 30 EHEBMN c1ccc(OCCSc2nnc(N=[NH+]C3CCCCC3)[n-]2)cc1 ZINC000020530010 526486648 /nfs/dbraw/zinc/48/66/48/526486648.db2.gz AWLTUYNWXDURGX-UHFFFAOYSA-N 0 1 331.445 3.708 40 30 EHEBMN Cc1nc2n(n1)[C@H](c1ccccc1Cl)C1=C(C[C@@H](C)CC1=O)N2 ZINC000014164966 564021566 /nfs/dbraw/zinc/02/15/66/564021566.db2.gz YJEFMMIBAUDIRY-JDNHERCYSA-N 0 1 328.803 3.508 40 30 EHEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N[C@@H]1c1cccc2ccccc21 ZINC000027985694 202162268 /nfs/dbraw/zinc/16/22/68/202162268.db2.gz NDIQRZRRNDNIKT-GOSISDBHSA-N 0 1 347.345 3.845 40 30 EHEBMN COc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1OC ZINC000013109277 207347426 /nfs/dbraw/zinc/34/74/26/207347426.db2.gz SBIRMASERGRSSS-WQRHYEAKSA-N 0 1 346.456 3.888 40 30 EHEBMN C#CCOc1ccccc1CN(Cc1ccccc1)C[C@H]1CCCO1 ZINC000013993386 518333656 /nfs/dbraw/zinc/33/36/56/518333656.db2.gz IJKBPDFEVZNOCC-OAQYLSRUSA-N 0 1 335.447 3.880 40 30 EHEBMN COC(=O)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000000552137 563345056 /nfs/dbraw/zinc/34/50/56/563345056.db2.gz GWLMRJCFWZIOJC-WQRHYEAKSA-N 0 1 344.440 3.657 40 30 EHEBMN CCOC(=O)c1c(C)[nH]c(C(C)N=Nc2ccc([N+](=O)[O-])cc2)c1C ZINC000020927008 202058161 /nfs/dbraw/zinc/05/81/61/202058161.db2.gz DLXODSZBVNZVMY-XDHOZWIPSA-N 0 1 344.371 3.553 40 30 EHEBMN COc1cc([N-][NH+]=C(C)c2ccc(N)cc2)nc(-c2ccccc2)n1 ZINC000005003452 564005669 /nfs/dbraw/zinc/00/56/69/564005669.db2.gz IJEGQNJDNKLMFC-YDZHTSKRSA-N 0 1 333.395 3.571 40 30 EHEBMN O=C(COc1ccc(Cl)cc1/C=N\O)Nc1ccccc1Cl ZINC000409260732 564011418 /nfs/dbraw/zinc/01/14/18/564011418.db2.gz VMFIAZONIZWCBK-LSCVHKIXSA-N 0 1 339.178 3.819 40 30 EHEBMN CCOC(=O)C(CCc1ccccc1)=NN=c1nc[nH]c2ccccc21 ZINC000007786557 564034493 /nfs/dbraw/zinc/03/44/93/564034493.db2.gz CWWJMAJYEBIXLM-NKFKGCMQSA-N 0 1 348.406 3.594 40 30 EHEBMN C=CCNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000038832441 213227193 /nfs/dbraw/zinc/22/71/93/213227193.db2.gz FEPHMVGCUWEVPQ-CYBMUJFWSA-N 0 1 327.255 3.508 40 30 EHEBMN CC/C(=N/N=C1/SC(C)C(=O)N1Cc1ccco1)c1ccccc1 ZINC000013547970 563701037 /nfs/dbraw/zinc/70/10/37/563701037.db2.gz IOQGCFQJRDDVBG-CUSSZXPPSA-N 0 1 341.436 3.914 40 30 EHEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc2ccccc21 ZINC000020638026 202051518 /nfs/dbraw/zinc/05/15/18/202051518.db2.gz DAXIGOQJDYOASA-VQIMIIECSA-N 0 1 338.370 3.871 40 30 EHEBMN COc1ccc2c(c1)nc(C)cc2NN=Cc1ccc2c(c1)OCO2 ZINC000031769296 202209673 /nfs/dbraw/zinc/20/96/73/202209673.db2.gz DBTVOSZQLJCLOE-JMIUGGIZSA-N 0 1 335.363 3.727 40 30 EHEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)C(C)C)c2)c1O ZINC000037613824 202347563 /nfs/dbraw/zinc/34/75/63/202347563.db2.gz MDJGWNVKYUEXCN-VXLYETTFSA-N 0 1 341.367 3.954 40 30 EHEBMN CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)cc1 ZINC000035189309 213013462 /nfs/dbraw/zinc/01/34/62/213013462.db2.gz VEDRAWGNPPGESO-VCHYOVAHSA-N 0 1 327.340 3.708 40 30 EHEBMN CCCCCCCCCCc1c(C)nc(N2CCN(C)CC2)[nH]c1=O ZINC000102241493 204034436 /nfs/dbraw/zinc/03/44/36/204034436.db2.gz RTFVPOQZLARTOP-UHFFFAOYSA-N 0 1 348.535 3.513 40 30 EHEBMN C#CCOc1ccccc1CN(Cc1ccccc1)C[C@@H]1CCCO1 ZINC000013993383 518333545 /nfs/dbraw/zinc/33/35/45/518333545.db2.gz IJKBPDFEVZNOCC-NRFANRHFSA-N 0 1 335.447 3.880 40 30 EHEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCC#N ZINC000034889174 563363061 /nfs/dbraw/zinc/36/30/61/563363061.db2.gz MRKQBLMHPUMZCC-ODLFYWEKSA-N 0 1 338.392 3.653 40 30 EHEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCC#N ZINC000034889174 563363065 /nfs/dbraw/zinc/36/30/65/563363065.db2.gz MRKQBLMHPUMZCC-ODLFYWEKSA-N 0 1 338.392 3.653 40 30 EHEBMN CCS[C@@H]1C=C(c2ccc(Br)cc2)OC(=O)C1C#N ZINC000016693618 563820564 /nfs/dbraw/zinc/82/05/64/563820564.db2.gz AGSWPIANMQNOJV-DGCLKSJQSA-N 0 1 338.226 3.608 40 30 EHEBMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)ccc1O ZINC000055389451 563934529 /nfs/dbraw/zinc/93/45/29/563934529.db2.gz JEMCNCVNJIPYTH-ZDLGFXPLSA-N 0 1 340.408 3.513 40 30 EHEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1C ZINC000136118875 564000067 /nfs/dbraw/zinc/00/00/67/564000067.db2.gz UAHRAOIWCGILIP-CBZGGUPYSA-N 0 1 330.434 3.878 40 30 EHEBMN COC(=O)c1ccc(Cl)cc1N=Nc1c(O)ccc2ccccc21 ZINC000102949390 564086557 /nfs/dbraw/zinc/08/65/57/564086557.db2.gz VPTRMXXTGYGMMO-HEHNFIMWSA-N 0 1 340.766 3.539 40 30 EHEBMN N#CC1=C2Nc3ccccc3N2C(=O)C(=NNc2ccccc2F)C1=O ZINC000103891513 204089258 /nfs/dbraw/zinc/08/92/58/204089258.db2.gz CJOWPQVPMVYIOL-FCQUAONHSA-N 0 1 347.309 3.913 40 30 EHEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000008300011 564164104 /nfs/dbraw/zinc/16/41/04/564164104.db2.gz PACROSSDXDNKMP-BULFRSBZSA-N 0 1 346.474 3.980 40 30 biogenic,in-vitro EHEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N[C@H]1c1cccc2ccccc21 ZINC000027985699 202162210 /nfs/dbraw/zinc/16/22/10/202162210.db2.gz NDIQRZRRNDNIKT-SFHVURJKSA-N 0 1 347.345 3.845 40 30 EHEBMN Cc1cc(N=NCc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2O)n1 ZINC000036624720 525047198 /nfs/dbraw/zinc/04/71/98/525047198.db2.gz KYMBKWAZEOIIHI-ODLFYWEKSA-N 0 1 349.350 3.512 40 30 EHEBMN Cn1c2ccccc2nc1N=NCc1ccc(Br)cc1 ZINC000408668332 563532898 /nfs/dbraw/zinc/53/28/98/563532898.db2.gz WEBYBWWLIWYJPZ-LICLKQGHSA-N 0 1 329.201 3.782 40 30 EHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(OC(C)C)cc1O ZINC000408692574 563573926 /nfs/dbraw/zinc/57/39/26/563573926.db2.gz PNISDPRGZXWIIA-UDWIEESQSA-N 0 1 338.411 3.995 40 30 EHEBMN O=[N+]([O-])c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000013110574 563688086 /nfs/dbraw/zinc/68/80/86/563688086.db2.gz LYBNVDYAZKAESB-YBEGLDIGSA-N 0 1 331.401 3.779 40 30 EHEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccn1 ZINC000409249842 564011338 /nfs/dbraw/zinc/01/13/38/564011338.db2.gz PFEVSFYJGNCOOG-UDWIEESQSA-N 0 1 335.367 3.843 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c(OC)c1 ZINC000033725143 564129898 /nfs/dbraw/zinc/12/98/98/564129898.db2.gz IUCCQDWLIGCKDT-ZJEQXIFMSA-N 0 1 346.433 3.578 40 30 EHEBMN N#Cc1c(N)n(-c2ccncc2)nc1-c1ccc(Cl)cc1Cl ZINC000039955340 213245787 /nfs/dbraw/zinc/24/57/87/213245787.db2.gz FGALCIAUJNUBLS-UHFFFAOYSA-N 0 1 330.178 3.695 40 30 EHEBMN C=CCn1cc(CNC2(c3ccccc3OC)CCCC2)c(C)n1 ZINC000019552347 212041147 /nfs/dbraw/zinc/04/11/47/212041147.db2.gz DKQPKCWJLRWQQB-UHFFFAOYSA-N 0 1 325.456 3.945 40 30 EHEBMN C=C(C)COc1ccccc1CN(C)Cc1n[nH]c2c1CCCC2 ZINC000012143734 518621598 /nfs/dbraw/zinc/62/15/98/518621598.db2.gz ACVJKKFUAKHMET-UHFFFAOYSA-N 0 1 325.456 3.875 40 30 EHEBMN C#CCOc1ccc(OC)cc1C=NNc1nc2ccccc2n1CC ZINC000408692148 563572401 /nfs/dbraw/zinc/57/24/01/563572401.db2.gz FJEQHGKJWIAXBM-KGENOOAVSA-N 0 1 348.406 3.523 40 30 EHEBMN COc1cccc(C=NNc2cc(C)nc3cc4c(cc32)OCO4)c1 ZINC000031769262 202209423 /nfs/dbraw/zinc/20/94/23/202209423.db2.gz MSEAFZSETBWEAL-JMIUGGIZSA-N 0 1 335.363 3.727 40 30 EHEBMN C#CCOc1ccc(CN(Cc2ccc(C)o2)C[C@H]2CCCO2)cc1 ZINC000013994772 518323705 /nfs/dbraw/zinc/32/37/05/518323705.db2.gz DYJKOPVSFGYSEB-HXUWFJFHSA-N 0 1 339.435 3.781 40 30 EHEBMN C#CCOc1ccc(OC)cc1C=NNc1nc2ccccc2s1 ZINC000008114366 563996359 /nfs/dbraw/zinc/99/63/59/563996359.db2.gz SENWDODWTBRDFX-XDHOZWIPSA-N 0 1 337.404 3.763 40 30 EHEBMN Cc1ccc(C)c(NC(=O)COc2ccc(Cl)cc2/C=N\O)c1 ZINC000008369968 564127306 /nfs/dbraw/zinc/12/73/06/564127306.db2.gz AIMYDHQSPNTDKN-OCKHKDLRSA-N 0 1 332.787 3.782 40 30 EHEBMN CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000138247567 564130033 /nfs/dbraw/zinc/13/00/33/564130033.db2.gz QDPVMHBRBVVWRI-JSUBLRMOSA-N 0 1 330.434 3.960 40 30 EHEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccccc3F)nc2c(Cl)c1 ZINC000216921506 241223142 /nfs/dbraw/zinc/22/31/42/241223142.db2.gz KLXKPQMEXSCLKV-UHFFFAOYSA-N 0 1 328.730 3.812 40 30 EHEBMN COc1cc(Br)c(O)c(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000408592565 563492730 /nfs/dbraw/zinc/49/27/30/563492730.db2.gz ZKDDPWUFCGSTSX-CNHKJKLMSA-N 0 1 349.184 3.995 40 30 EHEBMN COc1cc(Cl)c(C=NN=c2[nH]c3ccccc3n2C)cc1OC ZINC000408648872 563516613 /nfs/dbraw/zinc/51/66/13/563516613.db2.gz COWNQAUCMBHXQP-VXLYETTFSA-N 0 1 344.802 3.690 40 30 EHEBMN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1)C1CC1 ZINC000016839824 563824872 /nfs/dbraw/zinc/82/48/72/563824872.db2.gz QGPWFSPUAQBAMF-QGZVFWFLSA-N 0 1 337.350 3.705 40 30 EHEBMN COc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)ccc1O ZINC000102960852 564013518 /nfs/dbraw/zinc/01/35/18/564013518.db2.gz BETCPQFHPZTBJL-XGQUATGFSA-N 0 1 328.286 3.912 40 30 EHEBMN C=CCn1cc(CN(Cc2ccccc2)C[C@H]2CCCO2)c(C)n1 ZINC000057810991 564065169 /nfs/dbraw/zinc/06/51/69/564065169.db2.gz LUPAMDHDVHUWDP-HXUWFJFHSA-N 0 1 325.456 3.559 40 30 EHEBMN C=C1C(C(C)=O)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1c1ccccc1 ZINC000107676711 564129959 /nfs/dbraw/zinc/12/99/59/564129959.db2.gz MIDCNOUBBSUTFM-FQEVSTJZSA-N 0 1 349.434 3.887 40 30 EHEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccccc2)cc1 ZINC000005410322 257867602 /nfs/dbraw/zinc/86/76/02/257867602.db2.gz HWOJFTSGZLJJRE-XDHOZWIPSA-N 0 1 338.436 3.964 40 30 EHEBMN Cc1cc(C(F)(F)F)c2c(NCc3ccc(C#N)cc3)n[nH]c2n1 ZINC000013565856 563930179 /nfs/dbraw/zinc/93/01/79/563930179.db2.gz MMOXYRXSGOCBPN-UHFFFAOYSA-N 0 1 331.301 3.769 40 30 EHEBMN C=CCNCc1cc(Br)cc(Br)c1OCC ZINC000008253306 210919912 /nfs/dbraw/zinc/91/99/12/210919912.db2.gz WODTUTFABOAQJL-UHFFFAOYSA-N 0 1 349.066 3.886 40 30 EHEBMN Cc1ccc(NC(=S)[C@@H](C#N)c2nnc(Cc3ccccc3)[nH]2)cc1 ZINC000005531799 525266780 /nfs/dbraw/zinc/26/67/80/525266780.db2.gz UUIVJYBGDUIGFW-INIZCTEOSA-N 0 1 347.447 3.751 40 30 EHEBMN Cc1ccc(NC(=S)[C@@H](C#N)c2n[nH]c(Cc3ccccc3)n2)cc1 ZINC000005531799 525266786 /nfs/dbraw/zinc/26/67/86/525266786.db2.gz UUIVJYBGDUIGFW-INIZCTEOSA-N 0 1 347.447 3.751 40 30 EHEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NC(=S)Nc1ccccc1 ZINC000003136117 527548792 /nfs/dbraw/zinc/54/87/92/527548792.db2.gz JKUOGRSHFOYPFA-XDHOZWIPSA-N 0 1 336.420 3.702 40 30 EHEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000006015110 564006284 /nfs/dbraw/zinc/00/62/84/564006284.db2.gz QMLSLGHJGNXMSJ-SFHVURJKSA-N 0 1 335.403 3.921 40 30 EHEBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N\O)cc1C ZINC000409255805 564011357 /nfs/dbraw/zinc/01/13/57/564011357.db2.gz IWNOHNHZFFZDKY-OCKHKDLRSA-N 0 1 332.787 3.782 40 30 EHEBMN CC1=CC(=C2C(=O)c3ccccc3C2=O)N(CCN2CCCCC2)C=C1 ZINC000001582996 201513117 /nfs/dbraw/zinc/51/31/17/201513117.db2.gz KCQWCTYFCUPJCK-UHFFFAOYSA-N 0 1 348.446 3.581 40 30 EHEBMN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005163128 564031529 /nfs/dbraw/zinc/03/15/29/564031529.db2.gz SEAYFZNBAIRONU-CXUHLZMHSA-N 0 1 334.719 3.993 40 30 EHEBMN COc1ccc([N+](=O)[O-])cc1C=NNc1nc2ccccc2s1 ZINC000059514229 564050897 /nfs/dbraw/zinc/05/08/97/564050897.db2.gz XQFDASMPQSNLQK-CXUHLZMHSA-N 0 1 328.353 3.659 40 30 EHEBMN COc1cc(OC)c(C=NN=c2[nH]c3ccccc3[nH]2)cc1Cl ZINC000408586953 563486647 /nfs/dbraw/zinc/48/66/47/563486647.db2.gz DFPAOMIGAGAPSJ-GIJQJNRQSA-N 0 1 330.775 3.680 40 30 EHEBMN Cc1ccc(C=NNc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000005698463 564032951 /nfs/dbraw/zinc/03/29/51/564032951.db2.gz PLBMLMMOSWGXNX-RGVLZGJSSA-N 0 1 338.798 3.640 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1C ZINC000137552966 564130052 /nfs/dbraw/zinc/13/00/52/564130052.db2.gz JMHSLFRCXPVMRF-CBZGGUPYSA-N 0 1 330.434 3.878 40 30 EHEBMN C=CCOc1ccc(C=NNc2ccccn2)cc1Br ZINC000408744269 257889429 /nfs/dbraw/zinc/88/94/29/257889429.db2.gz ZGTYQOCXARUYFX-WOJGMQOQSA-N 0 1 332.201 3.855 40 30 EHEBMN COc1ccc2c(c1)nc(C)cc2NN=Cc1ccc2c(c1)OCO2 ZINC000005552566 563539219 /nfs/dbraw/zinc/53/92/19/563539219.db2.gz DBTVOSZQLJCLOE-KEBDBYFISA-N 0 1 335.363 3.727 40 30 EHEBMN [O-]C(C=C[NH2+]Nc1ccccc1)(C(F)(F)Cl)C(F)(F)Cl ZINC000006575349 563573183 /nfs/dbraw/zinc/57/31/83/563573183.db2.gz INSNAKPJFGVZNH-CNHKJKLMSA-N 0 1 333.112 3.869 40 30 EHEBMN N#C[C@@H]1CC[C@@H]([N@H+]2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)C1 ZINC000332745347 1036046495 /nfs/dbraw/zinc/04/64/95/1036046495.db2.gz GSMAVTOSAOKHCR-TYCQWZJGSA-N 0 1 347.462 3.726 40 30 EHEBMN N#C[C@@H]1CC[C@@H](N2CCC[C@H](NC(=O)c3ccc4ccccc4c3)C2)C1 ZINC000332745347 1036046513 /nfs/dbraw/zinc/04/65/13/1036046513.db2.gz GSMAVTOSAOKHCR-TYCQWZJGSA-N 0 1 347.462 3.726 40 30 EHEBMN COc1cc(OC)c(C=NN=c2[nH]c3ccccc3n2C)cc1Cl ZINC000408651125 563518590 /nfs/dbraw/zinc/51/85/90/563518590.db2.gz GOHFHIJHUSHPHZ-VXLYETTFSA-N 0 1 344.802 3.690 40 30 EHEBMN CCOc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1 ZINC000137890828 564130021 /nfs/dbraw/zinc/13/00/21/564130021.db2.gz ATCAANUEASZKNH-JSUBLRMOSA-N 0 1 330.434 3.960 40 30 EHEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc2ccccc21 ZINC000020638019 212158791 /nfs/dbraw/zinc/15/87/91/212158791.db2.gz DAXIGOQJDYOASA-QFBILLFUSA-N 0 1 338.370 3.871 40 30 EHEBMN Cc1cc([N-][NH+]=Cc2ccc(N(C)C)cc2)nc(-c2ccccc2O)n1 ZINC000005002986 210356936 /nfs/dbraw/zinc/35/69/36/210356936.db2.gz DFRZEUBZUUBNOZ-FYJGNVAPSA-N 0 1 347.422 3.670 40 30 EHEBMN COc1cc(N=NCc2ccccc2[N+](=O)[O-])nc(-c2ccccc2)n1 ZINC000005003451 522630910 /nfs/dbraw/zinc/63/09/10/522630910.db2.gz ZOPBJRDTWWDBAO-XDHOZWIPSA-N 0 1 349.350 3.506 40 30 EHEBMN CCn1c2ccccc2nc1NN=C(C)c1ccc(OC)cc1OC ZINC000408692588 563573967 /nfs/dbraw/zinc/57/39/67/563573967.db2.gz PXRYVEQOOPOTQD-BKUYFWCQSA-N 0 1 338.411 3.910 40 30 EHEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(OC)c1OC ZINC000033384261 563915995 /nfs/dbraw/zinc/91/59/95/563915995.db2.gz KDWWNDGRDYNHLQ-ZDLGFXPLSA-N 0 1 343.408 3.768 40 30 EHEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(OC)c1OC ZINC000033384261 563915996 /nfs/dbraw/zinc/91/59/96/563915996.db2.gz KDWWNDGRDYNHLQ-ZDLGFXPLSA-N 0 1 343.408 3.768 40 30 EHEBMN Cc1cc2c(cc1C=C1SC(=N)C(c3nccs3)=C1O)OCO2 ZINC000135735346 563999860 /nfs/dbraw/zinc/99/98/60/563999860.db2.gz YNVWAPANMFEGPF-ZZTSCYLSSA-N 0 1 344.417 3.598 40 30 EHEBMN C#CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409103892 564009826 /nfs/dbraw/zinc/00/98/26/564009826.db2.gz HNRXYHJVECLRQX-LSHDLFTRSA-N 0 1 349.312 3.567 40 30 EHEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccc(F)cc3)nc2c(Cl)c1 ZINC000216922313 241223631 /nfs/dbraw/zinc/22/36/31/241223631.db2.gz ZWHUHPCQMLCLOX-UHFFFAOYSA-N 0 1 328.730 3.812 40 30 EHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C)cc3)SC2=N)s1 ZINC000137830572 563976376 /nfs/dbraw/zinc/97/63/76/563976376.db2.gz SJPFKRZWTGJODV-KIRBRQRLSA-N 0 1 329.450 3.827 40 30 EHEBMN CCc1n[nH]c(=S)n1N=Cc1ccccc1OCc1ccccc1 ZINC000005410301 564014013 /nfs/dbraw/zinc/01/40/13/564014013.db2.gz NLJVRDJXYFMHDT-XDHOZWIPSA-N 0 1 338.436 3.964 40 30 EHEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C)cc3)SC2=N)s1 ZINC000033740993 564034495 /nfs/dbraw/zinc/03/44/95/564034495.db2.gz SJPFKRZWTGJODV-KCVJERJOSA-N 0 1 329.450 3.827 40 30 EHEBMN COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1OC ZINC000006297132 564129798 /nfs/dbraw/zinc/12/97/98/564129798.db2.gz VJRJQDMISLKOQR-DNTJNYDQSA-N 0 1 325.290 3.564 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c(C)c1 ZINC000035211614 564129918 /nfs/dbraw/zinc/12/99/18/564129918.db2.gz WKPFMEULOFPKOV-IMFUVDMNSA-N 0 1 330.434 3.878 40 30 EHEBMN CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@H]1c1cccs1 ZINC000012412684 211371796 /nfs/dbraw/zinc/37/17/96/211371796.db2.gz PFYLCWYWUBRQTL-LBPRGKRZSA-N 0 1 345.449 3.658 40 30 EHEBMN COc1ccc2nc(C)cc(NN=Cc3cccc(OC)c3O)c2c1 ZINC000005007009 210358458 /nfs/dbraw/zinc/35/84/58/210358458.db2.gz AULQYWKIJVZYFH-RGVLZGJSSA-N 0 1 337.379 3.712 40 30 EHEBMN CCOc1cc(/C=N/O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013747115 564020673 /nfs/dbraw/zinc/02/06/73/564020673.db2.gz FRXVLLGIWBPWCB-CXUHLZMHSA-N 0 1 347.283 3.502 40 30 EHEBMN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)cc([N+](=O)[O-])c1 ZINC000253575288 564124689 /nfs/dbraw/zinc/12/46/89/564124689.db2.gz UKYSDVRURRAZBU-OVCLIPMQSA-N 0 1 343.324 3.559 40 30 EHEBMN O=[N+]([O-])c1ccccc1C=NNc1nnc(Cl)c2ccccc21 ZINC000005003785 210359457 /nfs/dbraw/zinc/35/94/57/210359457.db2.gz DWMBCEAZVVUZSC-RQZCQDPDSA-N 0 1 327.731 3.637 40 30 EHEBMN COc1cc(Cl)c(C=NN=c2[nH]c3ccccc3[nH]2)cc1OC ZINC000408590563 257895017 /nfs/dbraw/zinc/89/50/17/257895017.db2.gz PQDVSSROVIXKRQ-GIJQJNRQSA-N 0 1 330.775 3.680 40 30 EHEBMN N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)C1CCCCC1 ZINC000004905756 526815116 /nfs/dbraw/zinc/81/51/16/526815116.db2.gz FVCFDERJKJAGRH-UHFFFAOYSA-N 0 1 329.227 3.932 40 30 EHEBMN COc1cc(C=Nn2c(=S)[nH]nc2C2CCCCC2)ccc1O ZINC000001246178 564065599 /nfs/dbraw/zinc/06/55/99/564065599.db2.gz HHAYYRULDOKMGA-YVLHZVERSA-N 0 1 332.429 3.585 40 30 EHEBMN CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000107674348 564129951 /nfs/dbraw/zinc/12/99/51/564129951.db2.gz QDPVMHBRBVVWRI-UXNXJPNTSA-N 0 1 330.434 3.960 40 30 EHEBMN COC(=O)c1ccc(C=NNc2cc(C)nc3ccc(OC)cc32)cc1 ZINC000005007007 210358804 /nfs/dbraw/zinc/35/88/04/210358804.db2.gz FUPFVNYCHGJMOV-CIAFOILYSA-N 0 1 349.390 3.784 40 30 EHEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1OC ZINC000001308333 564003133 /nfs/dbraw/zinc/00/31/33/564003133.db2.gz DQZNQMXVSLTZME-WQRHYEAKSA-N 0 1 340.408 3.507 40 30 EHEBMN COc1cc(OC)c(OC)cc1C=NNc1nc2ccccc2s1 ZINC000007894724 564015809 /nfs/dbraw/zinc/01/58/09/564015809.db2.gz CIIXSUUHCXWQIH-VCHYOVAHSA-N 0 1 343.408 3.768 40 30 EHEBMN C=CC(C)(C)c1c2oc(=O)ccc2c(O)c2c1OC(C)(C)CC2=O ZINC000003641074 210070357 /nfs/dbraw/zinc/07/03/57/210070357.db2.gz RDROOFQFFWIIDK-UHFFFAOYSA-N 0 1 328.364 3.706 40 30 biogenic,in-vitro EHEBMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000006056328 210583073 /nfs/dbraw/zinc/58/30/73/210583073.db2.gz XQMNVXAZJQDAMO-LICLKQGHSA-N 0 1 339.380 3.707 40 30 EHEBMN COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1OC ZINC000001244431 563381307 /nfs/dbraw/zinc/38/13/07/563381307.db2.gz MMGOAOOTTICGBZ-WQRHYEAKSA-N 0 1 346.456 3.888 40 30 EHEBMN COc1ccc(OC)c(C=NNc2ccc(C(F)(F)F)cn2)c1 ZINC000409066465 564009378 /nfs/dbraw/zinc/00/93/78/564009378.db2.gz AUSONPTUJYIALD-DNTJNYDQSA-N 0 1 325.290 3.564 40 30 EHEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1C ZINC000107821380 564129981 /nfs/dbraw/zinc/12/99/81/564129981.db2.gz UAHRAOIWCGILIP-IMFUVDMNSA-N 0 1 330.434 3.878 40 30 EHEBMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1OC ZINC000001241089 563381003 /nfs/dbraw/zinc/38/10/03/563381003.db2.gz IBHRRZQEQACVTP-WQRHYEAKSA-N 0 1 340.408 3.507 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000137921118 564130017 /nfs/dbraw/zinc/13/00/17/564130017.db2.gz IQIXWNOJYDRKTK-CBZGGUPYSA-N 0 1 346.433 3.578 40 30 EHEBMN C=CCNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000038832442 213226800 /nfs/dbraw/zinc/22/68/00/213226800.db2.gz FEPHMVGCUWEVPQ-ZDUSSCGKSA-N 0 1 327.255 3.508 40 30 EHEBMN C#CCOc1cccc(CN(Cc2ccc(C)o2)C[C@@H]2CCCO2)c1 ZINC000013994804 518331018 /nfs/dbraw/zinc/33/10/18/518331018.db2.gz QCJQCBABTDVNMR-FQEVSTJZSA-N 0 1 339.435 3.781 40 30 EHEBMN CC1=CC(O)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000005160573 563521683 /nfs/dbraw/zinc/52/16/83/563521683.db2.gz DFBQMRHPFPBRKY-MRVPVSSYSA-N 0 1 337.140 3.942 40 30 EHEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1OC ZINC000035351292 563561257 /nfs/dbraw/zinc/56/12/57/563561257.db2.gz BSLNOSQBNSMXEP-DFIOEADNSA-N 0 1 346.433 3.578 40 30 EHEBMN COc1cc(C)c(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000034910488 564129945 /nfs/dbraw/zinc/12/99/45/564129945.db2.gz SIJFILCRVGWPEJ-WNFQYIGGSA-N 0 1 339.317 3.872 40 30 EHEBMN N#C[C@@H](C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000001614098 563396504 /nfs/dbraw/zinc/39/65/04/563396504.db2.gz NSMSMAQCSOUXTR-GFCCVEGCSA-N 0 1 333.174 3.808 40 30 EHEBMN N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000001614098 563396505 /nfs/dbraw/zinc/39/65/05/563396505.db2.gz NSMSMAQCSOUXTR-GFCCVEGCSA-N 0 1 333.174 3.808 40 30 EHEBMN [O-]C(C=C[NH2+]Nc1ccccc1)(C(F)(F)Cl)C(F)(F)Cl ZINC000005854338 563552562 /nfs/dbraw/zinc/55/25/62/563552562.db2.gz INSNAKPJFGVZNH-WSVATBPTSA-N 0 1 333.112 3.869 40 30 EHEBMN COc1cccc(C=Nc2nnc[nH]2)c1OCc1ccc(Cl)cc1 ZINC000006762399 563585725 /nfs/dbraw/zinc/58/57/25/563585725.db2.gz XUPRAXFWFBIGDE-DJKKODMXSA-N 0 1 342.786 3.796 40 30 EHEBMN C=CCn1ncc(CN(Cc2ccccc2)C[C@@H]2CCCO2)c1C ZINC000057811003 564065164 /nfs/dbraw/zinc/06/51/64/564065164.db2.gz WSYDKXZQGITWKR-FQEVSTJZSA-N 0 1 325.456 3.559 40 30 EHEBMN COc1ccc(OC)c(C=C2SC(=N)C(c3nccs3)=C2O)c1 ZINC000033557053 564129914 /nfs/dbraw/zinc/12/99/14/564129914.db2.gz HCBQZKHFYHNTBG-IMFUVDMNSA-N 0 1 346.433 3.578 40 30 EHEBMN CN(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000107980828 564129986 /nfs/dbraw/zinc/12/99/86/564129986.db2.gz HVGGUNMDGCIKCX-UXNXJPNTSA-N 0 1 329.450 3.627 40 30 EHEBMN CCS[C@H]1C=C(c2ccc(Br)cc2)OC(=O)C1C#N ZINC000016693620 563820619 /nfs/dbraw/zinc/82/06/19/563820619.db2.gz AGSWPIANMQNOJV-YPMHNXCESA-N 0 1 338.226 3.608 40 30 EHEBMN FC(F)(F)c1ccc(N=NCc2ccc(Br)o2)nc1 ZINC000409107106 564010132 /nfs/dbraw/zinc/01/01/32/564010132.db2.gz UWQKGIXNUQLPST-UBKPWBPPSA-N 0 1 334.095 3.902 40 30 EHEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccc[nH]2)cc1 ZINC000004980099 210347946 /nfs/dbraw/zinc/34/79/46/210347946.db2.gz HOEWBIJCMRYCIC-DEDYPNTBSA-N 0 1 339.420 3.875 40 30 EHEBMN CCOc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1O ZINC000001244959 563381328 /nfs/dbraw/zinc/38/13/28/563381328.db2.gz XXCXUOWYAHMPLX-WQRHYEAKSA-N 0 1 346.456 3.975 40 30 EHEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc2c(c1)OCCO2 ZINC000408692616 563573953 /nfs/dbraw/zinc/57/39/53/563573953.db2.gz QSIKQYXKVXOFEK-BKUYFWCQSA-N 0 1 336.395 3.664 40 30 EHEBMN N#CC1=C2Nc3ccccc3N2C(=O)C(=NNc2ccccc2F)C1=O ZINC000102982400 219245922 /nfs/dbraw/zinc/24/59/22/219245922.db2.gz CJOWPQVPMVYIOL-GHVJWSGMSA-N 0 1 347.309 3.913 40 30 EHEBMN Cc1cc(C(F)(F)F)c2c(NCc3cccc(C#N)c3)n[nH]c2n1 ZINC000013565855 211580598 /nfs/dbraw/zinc/58/05/98/211580598.db2.gz FECVPRDQBQETJP-UHFFFAOYSA-N 0 1 331.301 3.769 40 30 EHEBMN CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc([N+](=O)[O-])c1O ZINC000408658435 563522016 /nfs/dbraw/zinc/52/20/16/563522016.db2.gz JLHIUZGVWJCPLA-RUDMXATFSA-N 0 1 343.335 3.604 40 30 EHEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc2ccccc21 ZINC000020638016 212158253 /nfs/dbraw/zinc/15/82/53/212158253.db2.gz DAXIGOQJDYOASA-LPHOPBHVSA-N 0 1 338.370 3.871 40 30 EHEBMN CC1=CC(O)=C(C(O)(C(F)(F)Cl)C(F)(F)Cl)C(C)(C)C1 ZINC000001614868 563396831 /nfs/dbraw/zinc/39/68/31/563396831.db2.gz DFBQMRHPFPBRKY-QMMMGPOBSA-N 0 1 337.140 3.942 40 30 EHEBMN COc1cccc(C=NNc2cc(-c3ccccc3)nc(C)n2)c1O ZINC000004595547 564005226 /nfs/dbraw/zinc/00/52/26/564005226.db2.gz PQYXLYKDWPICLI-UDWIEESQSA-N 0 1 334.379 3.612 40 30 EHEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000006015087 564006294 /nfs/dbraw/zinc/00/62/94/564006294.db2.gz QMLSLGHJGNXMSJ-GOSISDBHSA-N 0 1 335.403 3.921 40 30 EHEBMN CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc([N+](=O)[O-])c1O ZINC000409371463 564011914 /nfs/dbraw/zinc/01/19/14/564011914.db2.gz JUZMKZIEFSSFCJ-NTUHNPAUSA-N 0 1 325.320 3.522 40 30 EHEBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1C ZINC000408743156 563640010 /nfs/dbraw/zinc/64/00/10/563640010.db2.gz ZMICCYMULCQSNB-ZVCOJXFSSA-N 0 1 336.351 3.644 40 30 EHEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1C ZINC000408743156 563640013 /nfs/dbraw/zinc/64/00/13/563640013.db2.gz ZMICCYMULCQSNB-ZVCOJXFSSA-N 0 1 336.351 3.644 40 30 EHEBMN CC(=NNc1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000035771571 564129923 /nfs/dbraw/zinc/12/99/23/564129923.db2.gz DOUUNDZGNTUXCB-ODLFYWEKSA-N 0 1 325.393 3.904 40 30 EHEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1O ZINC000136311828 564000079 /nfs/dbraw/zinc/00/00/79/564000079.db2.gz KKFYXPXGPHOXND-CBZGGUPYSA-N 0 1 346.433 3.665 40 30 EHEBMN COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1[N+](=O)[O-] ZINC000033927622 564050242 /nfs/dbraw/zinc/05/02/42/564050242.db2.gz ZTDMUEPMXUFHQI-SXGWCWSVSA-N 0 1 328.353 3.659 40 30 EHEBMN CCOc1ccc(CN=Nc2nc3ccccc3n2C)cc1OCC ZINC000007343342 564126632 /nfs/dbraw/zinc/12/66/32/564126632.db2.gz MUNHXDLFHWFOOF-DEDYPNTBSA-N 0 1 338.411 3.817 40 30 EHEBMN C#CCn1cc(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343398 564126658 /nfs/dbraw/zinc/12/66/58/564126658.db2.gz AWXOMWCHTAPIPH-FYJGNVAPSA-N 0 1 327.391 3.607 40 30 EHEBMN COc1cccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)c1O ZINC000054360515 214232515 /nfs/dbraw/zinc/23/25/15/214232515.db2.gz QWIBZTLNGHBCHO-ZDLGFXPLSA-N 0 1 340.408 3.513 40 30 EHEBMN CCN(/N=C/c1c(C)c(=O)n(-c2ccccc2)n1C)c1ccc(C)cc1 ZINC000007014784 519897039 /nfs/dbraw/zinc/89/70/39/519897039.db2.gz BAJJUVZJCGLRNK-PXLXIMEGSA-N 0 1 348.450 3.653 40 30 EHEBMN N#Cc1ccc(/N=C/c2ccc(O)c(I)c2)cc1 ZINC000408904864 564007892 /nfs/dbraw/zinc/00/78/92/564007892.db2.gz PSBKVOHAWKBZDD-RQZCQDPDSA-N 0 1 348.143 3.619 40 30 EHEBMN CN(C)c1ccc(/C=C/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408588395 563486724 /nfs/dbraw/zinc/48/67/24/563486724.db2.gz BMFLSSJBBTTZFY-RGRGLRPZSA-N 0 1 325.368 3.877 40 30 EHEBMN CC(C)c1n[nH]c(=S)n1N=Cc1ccccc1Br ZINC000006240274 563562347 /nfs/dbraw/zinc/56/23/47/563562347.db2.gz CLTMCRIVMGRKDJ-VGOFMYFVSA-N 0 1 325.235 3.709 40 30 EHEBMN O=[N+]([O-])c1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000013110338 563688204 /nfs/dbraw/zinc/68/82/04/563688204.db2.gz RGIJSJMHKOHSMH-YBEGLDIGSA-N 0 1 331.401 3.779 40 30 EHEBMN COc1ccc(OC)c(C=C2SC(=N)C(c3nccs3)=C2O)c1 ZINC000137098970 564000237 /nfs/dbraw/zinc/00/02/37/564000237.db2.gz HCBQZKHFYHNTBG-CBZGGUPYSA-N 0 1 346.433 3.578 40 30 EHEBMN Cc1ccc(C(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=N)cc1 ZINC000103257768 219277557 /nfs/dbraw/zinc/27/75/57/219277557.db2.gz YBBRQBNEGMHXRA-OAQYLSRUSA-O 0 1 341.434 3.851 40 30 EHEBMN C(=NNc1nnc(NN=Cc2ccoc2)c2ccccc21)c1ccoc1 ZINC000016525485 518377800 /nfs/dbraw/zinc/37/78/00/518377800.db2.gz MVCHWUUJZVGNSE-LQGKIZFRSA-N 0 1 346.350 3.708 40 30 EHEBMN O=[N+]([O-])c1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000013109066 563687598 /nfs/dbraw/zinc/68/75/98/563687598.db2.gz GUEJNENARRDKCZ-YBEGLDIGSA-N 0 1 331.401 3.779 40 30 EHEBMN Cn1c2ccccc2nc1N=NCc1cccc(Br)c1 ZINC000007343379 564126635 /nfs/dbraw/zinc/12/66/35/564126635.db2.gz SZDIBQCZIJOXDL-LICLKQGHSA-N 0 1 329.201 3.782 40 30 EHEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OC ZINC000007008929 564129866 /nfs/dbraw/zinc/12/98/66/564129866.db2.gz UWNVKTUMQINOLV-ZVBGSRNCSA-N 0 1 339.317 3.954 40 30 EHEBMN Cc1nc(NN=Cc2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1 ZINC000004595533 210229698 /nfs/dbraw/zinc/22/96/98/210229698.db2.gz 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ZINC000012412682 211371912 /nfs/dbraw/zinc/37/19/12/211371912.db2.gz PFYLCWYWUBRQTL-GFCCVEGCSA-N 0 1 345.449 3.658 40 30 EHEBMN Cn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])ccc1Cl ZINC000408651748 257893572 /nfs/dbraw/zinc/89/35/72/257893572.db2.gz HGGHXZTYFZZHLK-RQZCQDPDSA-N 0 1 329.747 3.581 40 30 EHEBMN Cc1ccc(NC(=S)[C@H](C#N)c2nnc(Cc3ccccc3)[nH]2)cc1 ZINC000005531800 525267517 /nfs/dbraw/zinc/26/75/17/525267517.db2.gz UUIVJYBGDUIGFW-MRXNPFEDSA-N 0 1 347.447 3.751 40 30 EHEBMN Cc1ccc(NC(=S)[C@H](C#N)c2n[nH]c(Cc3ccccc3)n2)cc1 ZINC000005531800 525267526 /nfs/dbraw/zinc/26/75/26/525267526.db2.gz UUIVJYBGDUIGFW-MRXNPFEDSA-N 0 1 347.447 3.751 40 30 EHEBMN CCOc1ccc(CN=Nc2nc3ccccc3n2CC)cc1OC ZINC000408692069 563572446 /nfs/dbraw/zinc/57/24/46/563572446.db2.gz CTJVUQYDFJZMRG-DEDYPNTBSA-N 0 1 338.411 3.910 40 30 EHEBMN FC(F)(F)c1ccc(N=NCc2cc3c(cc2Cl)OCO3)nc1 ZINC000409072278 564009504 /nfs/dbraw/zinc/00/95/04/564009504.db2.gz JNLPDORHUXZVNT-DENHBWNVSA-N 0 1 343.692 3.929 40 30 EHEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000052412182 564128581 /nfs/dbraw/zinc/12/85/81/564128581.db2.gz AXPVQAHWTUVEGZ-RQZCQDPDSA-N 0 1 329.747 3.581 40 30 EHEBMN Cc1cc(NN=Cc2ccccc2[N+](=O)[O-])nc(-c2ccccc2O)n1 ZINC000005002987 210357741 /nfs/dbraw/zinc/35/77/41/210357741.db2.gz PGVUCTAKARIZMF-YBFXNURJSA-N 0 1 349.350 3.512 40 30 EHEBMN COc1ccc(OC)c(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000001258857 563381729 /nfs/dbraw/zinc/38/17/29/563381729.db2.gz OEAJWTALMFWMQG-WQRHYEAKSA-N 0 1 346.456 3.888 40 30 EHEBMN N#C[C@H](C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000006575688 563573191 /nfs/dbraw/zinc/57/31/91/563573191.db2.gz NSMSMAQCSOUXTR-LBPRGKRZSA-N 0 1 333.174 3.808 40 30 EHEBMN N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000006575688 563573193 /nfs/dbraw/zinc/57/31/93/563573193.db2.gz NSMSMAQCSOUXTR-LBPRGKRZSA-N 0 1 333.174 3.808 40 30 EHEBMN COc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1O ZINC000001251590 564003135 /nfs/dbraw/zinc/00/31/35/564003135.db2.gz SVWDVWLJYCTONR-YVLHZVERSA-N 0 1 332.429 3.585 40 30 EHEBMN Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=N\O)c1C ZINC000409253645 564011392 /nfs/dbraw/zinc/01/13/92/564011392.db2.gz XQMWVIRHTWPKQF-OCKHKDLRSA-N 0 1 332.787 3.782 40 30 EHEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc2ccccc21 ZINC000020638023 212159017 /nfs/dbraw/zinc/15/90/17/212159017.db2.gz DAXIGOQJDYOASA-APWZRJJASA-N 0 1 338.370 3.871 40 30 EHEBMN CN(C)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001239360 564065589 /nfs/dbraw/zinc/06/55/89/564065589.db2.gz PDYBCZFHAAOLDH-PDGQHHTCSA-N 0 1 329.473 3.937 40 30 EHEBMN N#C[C@@H]1CC[C@@H]([N@H+]2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)C1 ZINC000332745346 1036047639 /nfs/dbraw/zinc/04/76/39/1036047639.db2.gz GSMAVTOSAOKHCR-MAODMQOUSA-N 0 1 347.462 3.726 40 30 EHEBMN N#C[C@@H]1CC[C@@H](N2CCC[C@@H](NC(=O)c3ccc4ccccc4c3)C2)C1 ZINC000332745346 1036047658 /nfs/dbraw/zinc/04/76/58/1036047658.db2.gz GSMAVTOSAOKHCR-MAODMQOUSA-N 0 1 347.462 3.726 40 30 EHEBMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(SC)c1 ZINC000008254584 119355860 /nfs/dbraw/zinc/35/58/60/119355860.db2.gz ROVQBULYGSCFKB-OFQRWUPVSA-N 0 1 347.553 3.591 40 30 biogenic,in-vitro EHEBMN Cc1ccc(C(=O)[C@H](c2ccccc2)N2Cc3ccccc3C2=N)cc1 ZINC000103257763 219277662 /nfs/dbraw/zinc/27/76/62/219277662.db2.gz YBBRQBNEGMHXRA-NRFANRHFSA-O 0 1 341.434 3.851 40 30 EHEBMN N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1O)CCCC2 ZINC000038179027 564162825 /nfs/dbraw/zinc/16/28/25/564162825.db2.gz JLONUZHXYUZHJT-UHFFFAOYSA-N 0 1 344.212 3.549 40 30 EHEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1OC ZINC000135987037 564000029 /nfs/dbraw/zinc/00/00/29/564000029.db2.gz BSLNOSQBNSMXEP-UVNRQLLHSA-N 0 1 346.433 3.578 40 30 EHEBMN C=CCN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O ZINC000409069620 564009433 /nfs/dbraw/zinc/00/94/33/564009433.db2.gz LZAXDOLOVWIXFY-BJMVGYQFSA-N 0 1 330.192 3.921 40 30 EHEBMN Cc1nc2n(n1)[C@H](c1ccccc1Cl)C1=C(C[C@H](C)CC1=O)N2 ZINC000014164962 564021590 /nfs/dbraw/zinc/02/15/90/564021590.db2.gz 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Cc1cc(N=NCc2cccc([N+](=O)[O-])c2)nc(-c2ccccc2)n1 ZINC000005002609 210356664 /nfs/dbraw/zinc/35/66/64/210356664.db2.gz HFWNQNJNGSPJCA-XDHOZWIPSA-N 0 1 333.351 3.806 40 30 EHEBMN O=C(COc1ccccc1/C=N\O)Nc1ccc(Cl)c(Cl)c1 ZINC000408555512 563472558 /nfs/dbraw/zinc/47/25/58/563472558.db2.gz XURPDPBFGBSHHL-LSCVHKIXSA-N 0 1 339.178 3.819 40 30 EHEBMN CCOc1ccc(C=NN=c2[nH]c3ccccc3n2C)c(OCC)c1 ZINC000408669811 563539944 /nfs/dbraw/zinc/53/99/44/563539944.db2.gz XFLPHEUMMYHYFF-DEDYPNTBSA-N 0 1 338.411 3.817 40 30 EHEBMN CCOc1ccc(CN=Nc2nc3ccccc3n2C)c(OCC)c1 ZINC000408669811 563539946 /nfs/dbraw/zinc/53/99/46/563539946.db2.gz XFLPHEUMMYHYFF-DEDYPNTBSA-N 0 1 338.411 3.817 40 30 EHEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000001306203 564001916 /nfs/dbraw/zinc/00/19/16/564001916.db2.gz DRVVCGNBZDZICF-WQRHYEAKSA-N 0 1 340.408 3.507 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000034746292 564129886 /nfs/dbraw/zinc/12/98/86/564129886.db2.gz IQIXWNOJYDRKTK-IMFUVDMNSA-N 0 1 346.433 3.578 40 30 EHEBMN C=C(C)COc1cccc(CN(C)Cc2n[nH]c3c2CCCC3)c1 ZINC000012147158 518618597 /nfs/dbraw/zinc/61/85/97/518618597.db2.gz YSSAHDCKDUPVSZ-UHFFFAOYSA-N 0 1 325.456 3.875 40 30 EHEBMN COc1ccc(C/N=C\c2cc(Br)c(N(C)C)o2)cc1 ZINC000408856369 564007720 /nfs/dbraw/zinc/00/77/20/564007720.db2.gz HTWMWFHARJZROF-YVLHZVERSA-N 0 1 337.217 3.736 40 30 EHEBMN COC1C(=O)C2=C(C(=O)C1=C(C)C)[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C ZINC000068601926 215322216 /nfs/dbraw/zinc/32/22/16/215322216.db2.gz UNRFNEOHQPFLEL-BHVCSQLQSA-N 0 1 346.467 3.589 40 30 EHEBMN CCOc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)ccc1O ZINC000001261132 563382030 /nfs/dbraw/zinc/38/20/30/563382030.db2.gz SACZZWMQWVSXID-WQRHYEAKSA-N 0 1 340.408 3.594 40 30 EHEBMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl ZINC000027028528 258005670 /nfs/dbraw/zinc/00/56/70/258005670.db2.gz ZJXIJIFMEGYKKP-AYSLTRBKSA-N 0 1 341.145 3.775 40 30 EHEBMN CCOc1cc(CN=Nc2nc3ccccc3n2CC)ccc1OC ZINC000408692663 563573957 /nfs/dbraw/zinc/57/39/57/563573957.db2.gz RURITJYVAUXBIK-DEDYPNTBSA-N 0 1 338.411 3.910 40 30 EHEBMN N#Cc1ccccc1COc1ccc(C=NNc2ccccn2)cc1 ZINC000408741834 257889275 /nfs/dbraw/zinc/88/92/75/257889275.db2.gz OAPIJQIJHBCDFL-OEAKJJBVSA-N 0 1 328.375 3.978 40 30 EHEBMN CC(=[NH+][N-]c1c(F)cccc1F)c1ccc(N2CCOCC2)c(F)c1 ZINC000020076538 518463948 /nfs/dbraw/zinc/46/39/48/518463948.db2.gz KAUSLHICVSPXTC-WSDLNYQXSA-N 0 1 349.356 3.777 40 30 EHEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2c(O)ccc3ccccc32)c1O ZINC000005357163 563528430 /nfs/dbraw/zinc/52/84/30/563528430.db2.gz QUQNQQBIUVJMCF-VXLYETTFSA-N 0 1 338.319 3.918 40 30 EHEBMN CCCCOc1ccc(C=Nn2c(=S)[nH]nc2CC)cc1OC ZINC000005547813 564014124 /nfs/dbraw/zinc/01/41/24/564014124.db2.gz PSMGHVVGHPRFBM-GZTJUZNOSA-N 0 1 334.445 3.573 40 30 EHEBMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000005738750 564032967 /nfs/dbraw/zinc/03/29/67/564032967.db2.gz CGJBKMRVQACZAD-DNTJNYDQSA-N 0 1 325.290 3.564 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c(OC)c1 ZINC000136358814 564034976 /nfs/dbraw/zinc/03/49/76/564034976.db2.gz IUCCQDWLIGCKDT-CVJMBDMSSA-N 0 1 346.433 3.578 40 30 EHEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Cl)c1O ZINC000007894641 564126857 /nfs/dbraw/zinc/12/68/57/564126857.db2.gz UMJHYKBAPMNMDH-CAOOACKPSA-N 0 1 333.800 3.532 40 30 EHEBMN Cc1[nH]n(-c2ccccc2)c(=S)c1C(=NN(C)C)c1ccccc1 ZINC000016249403 563806832 /nfs/dbraw/zinc/80/68/32/563806832.db2.gz DTNAPESWFNUDTI-UZYVYHOESA-N 0 1 336.464 3.783 40 30 EHEBMN Cc1cc(N2CCCCC2)ccc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000408914747 564008030 /nfs/dbraw/zinc/00/80/30/564008030.db2.gz YUXIXEXKJPBALV-NDENLUEZSA-N 0 1 339.399 3.735 40 30 EHEBMN Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C1=C(C[C@@H](C)CC1=O)N2 ZINC000014164974 564021577 /nfs/dbraw/zinc/02/15/77/564021577.db2.gz YJEFMMIBAUDIRY-ABKXIKBNSA-N 0 1 328.803 3.508 40 30 EHEBMN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000223013267 564038766 /nfs/dbraw/zinc/03/87/66/564038766.db2.gz QPXPFXMILJHJKW-UHFFFAOYSA-N 0 1 344.436 3.685 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1C ZINC000107541322 564129964 /nfs/dbraw/zinc/12/99/64/564129964.db2.gz JMHSLFRCXPVMRF-IMFUVDMNSA-N 0 1 330.434 3.878 40 30 EHEBMN COc1ccc(-c2csc(C(C#N)=NN=c3cc[nH]cc3)n2)cc1 ZINC000004706627 210254270 /nfs/dbraw/zinc/25/42/70/210254270.db2.gz ZFNZNBXMWFJHTO-JCMHNJIXSA-N 0 1 335.392 3.553 40 30 EHEBMN Cc1nnc(C[C@@H]2C[C@@H](C(C)C)[C@H](CN(C)CCC#N)C=C2C)o1 ZINC000035442625 213028443 /nfs/dbraw/zinc/02/84/43/213028443.db2.gz KNCQYYIMPKIROX-BZSNNMDCSA-N 0 1 330.476 3.621 40 30 biogenic,in-vitro EHEBMN CCN(CC)c1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1 ZINC000020195978 520883013 /nfs/dbraw/zinc/88/30/13/520883013.db2.gz DXMNGZKQDZTDRE-KGENOOAVSA-N 0 1 341.455 3.674 40 30 EHEBMN CCS[C@H]1C=C(c2ccc(Br)cc2)OC(=O)C1C#N ZINC000016693624 563820692 /nfs/dbraw/zinc/82/06/92/563820692.db2.gz AGSWPIANMQNOJV-AAEUAGOBSA-N 0 1 338.226 3.608 40 30 EHEBMN CN(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000136867382 564000084 /nfs/dbraw/zinc/00/00/84/564000084.db2.gz HVGGUNMDGCIKCX-JSUBLRMOSA-N 0 1 329.450 3.627 40 30 EHEBMN O=C(COc1ccc(Cl)cc1/C=N/O)Nc1ccc(Cl)cc1 ZINC000409219832 564011165 /nfs/dbraw/zinc/01/11/65/564011165.db2.gz QUMNKGFZWDIUMK-QGMBQPNBSA-N 0 1 339.178 3.819 40 30 EHEBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N\O)c(C)c1 ZINC000409267824 564011408 /nfs/dbraw/zinc/01/14/08/564011408.db2.gz WLPMARRISWFNLN-OCKHKDLRSA-N 0 1 332.787 3.782 40 30 EHEBMN CCOc1ccc2ccccc2c1C=Nn1c(=S)[nH]nc1CC ZINC000005461274 564014051 /nfs/dbraw/zinc/01/40/51/564014051.db2.gz CXLCYFYIGNLVRU-WOJGMQOQSA-N 0 1 326.425 3.937 40 30 EHEBMN C=C1C(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1c1ccccc1 ZINC000107676715 564129970 /nfs/dbraw/zinc/12/99/70/564129970.db2.gz MIDCNOUBBSUTFM-HXUWFJFHSA-N 0 1 349.434 3.887 40 30 EHEBMN COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c(OC)c1 ZINC000002366448 563430560 /nfs/dbraw/zinc/43/05/60/563430560.db2.gz UTMIIIRHKFSEHC-WQRHYEAKSA-N 0 1 346.456 3.888 40 30 EHEBMN O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(F)cc1)C1CC1 ZINC000016839826 563824854 /nfs/dbraw/zinc/82/48/54/563824854.db2.gz QGPWFSPUAQBAMF-KRWDZBQOSA-N 0 1 337.350 3.705 40 30 EHEBMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2cccs2)cc1 ZINC000005392783 564014033 /nfs/dbraw/zinc/01/40/33/564014033.db2.gz XUKWUODPJHGUJU-LDADJPATSA-N 0 1 343.433 3.695 40 30 EHEBMN CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000408691960 563571844 /nfs/dbraw/zinc/57/18/44/563571844.db2.gz ZZPDKGFIKXDGEM-RMKNXTFCSA-N 0 1 327.336 3.904 40 30 EHEBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1C ZINC000408743154 563639887 /nfs/dbraw/zinc/63/98/87/563639887.db2.gz ZMICCYMULCQSNB-YDDPGSGASA-N 0 1 336.351 3.644 40 30 EHEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1C ZINC000408743154 563639890 /nfs/dbraw/zinc/63/98/90/563639890.db2.gz ZMICCYMULCQSNB-YDDPGSGASA-N 0 1 336.351 3.644 40 30 EHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c(C)c1 ZINC000137458636 564000350 /nfs/dbraw/zinc/00/03/50/564000350.db2.gz WKPFMEULOFPKOV-CBZGGUPYSA-N 0 1 330.434 3.878 40 30 EHEBMN CC(C)c1ccc(NC(=N)Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 ZINC000017072261 564024915 /nfs/dbraw/zinc/02/49/15/564024915.db2.gz QGJSHPWCCYAHNU-UHFFFAOYSA-N 0 1 347.422 3.619 40 30 EHEBMN CC(C)c1ccc(NC(=[NH2+])Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000017072261 564024916 /nfs/dbraw/zinc/02/49/16/564024916.db2.gz QGJSHPWCCYAHNU-UHFFFAOYSA-N 0 1 347.422 3.619 40 30 EHEBMN N#Cc1ccc(C[N@H+]2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1 ZINC000049169810 564032630 /nfs/dbraw/zinc/03/26/30/564032630.db2.gz CGHOFBYCOPZLKC-IBGZPJMESA-N 0 1 344.418 3.522 40 30 biogenic,in-vitro EHEBMN N#Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccc3)CC1)O2 ZINC000225823486 242053686 /nfs/dbraw/zinc/05/36/86/242053686.db2.gz JUXOTTWHCJXHOC-UHFFFAOYSA-N 0 1 332.403 3.558 40 30 EHEBMN COc1ccc(OC)c(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000001293966 564003118 /nfs/dbraw/zinc/00/31/18/564003118.db2.gz MSNVQUHPKANXMH-WQRHYEAKSA-N 0 1 340.408 3.507 40 30 EHEBMN CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000006297199 564034423 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ZINC000007604776 564126793 /nfs/dbraw/zinc/12/67/93/564126793.db2.gz XGOSLNAPMCLOST-UHFFFAOYSA-N 0 1 349.419 3.594 40 30 EHEBMN