smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1 ZINC000006756898 204266904 /nfs/dbraw/zinc/26/69/04/204266904.db2.gz WHQPBSONJZORAV-UDWIEESQSA-N 0 1 372.377 4.017 40 30 FIEBMN Cc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(F)(F)F)cc1 ZINC000018039896 204659798 /nfs/dbraw/zinc/65/97/98/204659798.db2.gz ZDMNNDKBTIEBSP-ZHZULCJRSA-N 0 1 368.271 4.190 40 30 FIEBMN CCN1c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2C(C)=CC1(C)C ZINC000208509402 132268980 /nfs/dbraw/zinc/26/89/80/132268980.db2.gz DLJINFYQHGVWBB-WSDLNYQXSA-N 0 1 365.437 4.458 40 30 FIEBMN CC(=O)c1c(O)n(O)c2cc(NC(=O)c3ccc4ccccc4c3)ccc21 ZINC000100970608 222259891 /nfs/dbraw/zinc/25/98/91/222259891.db2.gz CQXOCENXECGWEP-UNOMPAQXSA-N 0 1 360.369 4.117 40 30 FIEBMN C=CCOc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000408621858 570587934 /nfs/dbraw/zinc/58/79/34/570587934.db2.gz PMAFFHBYTXNOEG-UHFFFAOYSA-N 0 1 358.246 4.359 40 30 FIEBMN COc1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)cc1 ZINC000408649480 570616078 /nfs/dbraw/zinc/61/60/78/570616078.db2.gz DPRFVNZSOLLJCO-OEAKJJBVSA-N 0 1 373.460 4.435 40 30 FIEBMN COc1ccc(C/N=C\c2cc(Br)c(N3CCCC3)o2)cc1 ZINC000408850304 570692429 /nfs/dbraw/zinc/69/24/29/570692429.db2.gz KYHHZYZGHPWHHP-UNOMPAQXSA-N 0 1 363.255 4.270 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl ZINC000020637922 570922439 /nfs/dbraw/zinc/92/24/39/570922439.db2.gz XMLITCKZAZIILF-IAQYHMDHSA-N 0 1 357.200 4.024 40 30 FIEBMN CCOc1cc([N+](=O)[O-])cc(C=NNc2ccc(Cl)cc2Cl)c1O ZINC000035188465 571075713 /nfs/dbraw/zinc/07/57/13/571075713.db2.gz SINRILFOFKAJGG-QGMBQPNBSA-N 0 1 370.192 4.452 40 30 FIEBMN COc1ccc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000007008904 204285645 /nfs/dbraw/zinc/28/56/45/204285645.db2.gz ZDPUZFZJYNXILE-IFRROFPPSA-N 0 1 374.160 4.318 40 30 FIEBMN Oc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000012466863 204466399 /nfs/dbraw/zinc/46/63/99/204466399.db2.gz CEZSIEYRNYQISC-UQQQWYQISA-N 0 1 369.468 4.114 40 30 FIEBMN CCCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(OC)cc2)cc1 ZINC000001819203 520322673 /nfs/dbraw/zinc/32/26/73/520322673.db2.gz IJQANIXFLNGWBH-MOSHPQCFSA-N 0 1 368.462 4.287 40 30 FIEBMN C=CCN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O ZINC000409108019 570726835 /nfs/dbraw/zinc/72/68/35/570726835.db2.gz UKEAZUKBOVHDHA-YHYXMXQVSA-N 0 1 374.643 4.030 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020637960 570922692 /nfs/dbraw/zinc/92/26/92/570922692.db2.gz AVTVAJOGOSZAQL-MEBBXXQBSA-N 0 1 357.200 4.024 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl ZINC000020637927 570922771 /nfs/dbraw/zinc/92/27/71/570922771.db2.gz XMLITCKZAZIILF-XHDPSFHLSA-N 0 1 357.200 4.024 40 30 FIEBMN C=C(C)COc1ccccc1CN1CCC(O)(c2ccccc2OC)CC1 ZINC000012344783 571117959 /nfs/dbraw/zinc/11/79/59/571117959.db2.gz WVHWKTRNYGYNTD-UHFFFAOYSA-N 0 1 367.489 4.134 40 30 FIEBMN C=CCOc1cccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)c1 ZINC000009063539 571302699 /nfs/dbraw/zinc/30/26/99/571302699.db2.gz XRVNRCYDIQHJDN-UHFFFAOYSA-N 0 1 368.452 4.241 40 30 FIEBMN COc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)cc1Br ZINC000035999932 205000817 /nfs/dbraw/zinc/00/08/17/205000817.db2.gz HIXDUZBWCORCJO-CAOOACKPSA-N 0 1 365.183 4.131 40 30 FIEBMN Oc1c(Br)cc(Cl)cc1C=Nc1ccc2n[nH]cc2c1 ZINC000000805639 206133429 /nfs/dbraw/zinc/13/34/29/206133429.db2.gz DZHXMNKNVBEPEK-UBKPWBPPSA-N 0 1 350.603 4.435 40 30 FIEBMN COc1cc(CN=Nc2cc(C)c3cccc(C)c3n2)cc(OC)c1OC ZINC000005006917 206187478 /nfs/dbraw/zinc/18/74/78/206187478.db2.gz UXQQQYUKQMLQBK-WSDLNYQXSA-N 0 1 365.433 4.323 40 30 FIEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCCCC2)c1O ZINC000066339443 136136895 /nfs/dbraw/zinc/13/68/95/136136895.db2.gz DAYOFJMGEUKXJZ-DEDYPNTBSA-N 0 1 355.394 4.050 40 30 FIEBMN CCOC(=O)CC(N=Nc1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000016682228 520432628 /nfs/dbraw/zinc/43/26/28/520432628.db2.gz PEFZAIPVPVWSSC-RGEXLXHISA-N 0 1 361.785 4.018 40 30 FIEBMN CC(C#Cc1ccccc1)=CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033368715 571064726 /nfs/dbraw/zinc/06/47/26/571064726.db2.gz YUHYPSVHHSWSAX-IJSSBWKMSA-N 0 1 364.361 4.289 40 30 FIEBMN O=[N+]([O-])c1cccc(CN=Nc2cc(Cl)nc(-c3ccccc3)n2)c1 ZINC000004713157 206183059 /nfs/dbraw/zinc/18/30/59/206183059.db2.gz NBDFCTWILRCDQF-YBFXNURJSA-N 0 1 353.769 4.151 40 30 FIEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000005444143 206194454 /nfs/dbraw/zinc/19/44/54/206194454.db2.gz KQWGJAZVHNSIEI-SFHVURJKSA-N 0 1 353.393 4.060 40 30 FIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 ZINC000100399301 206223416 /nfs/dbraw/zinc/22/34/16/206223416.db2.gz JLJRPFJAPGMEJM-CIAFOILYSA-N 0 1 371.849 4.286 40 30 FIEBMN O=C(COc1ccc(Cl)cc1/C=N\O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551355 570543196 /nfs/dbraw/zinc/54/31/96/570543196.db2.gz CFQOKYNLSCWEAZ-GXHLCREISA-N 0 1 373.623 4.472 40 30 FIEBMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCOCC1 ZINC000016449154 570856299 /nfs/dbraw/zinc/85/62/99/570856299.db2.gz GQBCOFXZSHDYLG-RGVLZGJSSA-N 0 1 351.233 4.286 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000020637964 570922533 /nfs/dbraw/zinc/92/25/33/570922533.db2.gz AVTVAJOGOSZAQL-BMIGLBTASA-N 0 1 357.200 4.024 40 30 FIEBMN Cc1cncc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c1 ZINC000585295186 571126660 /nfs/dbraw/zinc/12/66/60/571126660.db2.gz OYOMYRHXWWAQQC-NRFANRHFSA-N 0 1 370.460 4.132 40 30 FIEBMN CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c1 ZINC000038179878 571310805 /nfs/dbraw/zinc/31/08/05/571310805.db2.gz FWLINAQEDXEKIX-UDWIEESQSA-N 0 1 355.394 4.488 40 30 FIEBMN COc1ccc(-c2n[nH]cc2C=NN=c2ccc3ccccc3[nH]2)c(OC)c1 ZINC000005335238 1105054841 /nfs/dbraw/zinc/05/48/41/1105054841.db2.gz NPXUXGOLAXYZMO-WSDLNYQXSA-N 0 1 373.416 4.088 40 30 FIEBMN NC(=O)c1c(/N=C\c2cc(Cl)cc(Cl)c2O)sc2c1CCCC2 ZINC000100484649 206224140 /nfs/dbraw/zinc/22/41/40/206224140.db2.gz HCGGKKKPEDTXAG-SCDVKCJHSA-N 0 1 369.273 4.489 40 30 FIEBMN Cc1cc2c(cc1CN=Nc1ccc([N+](=O)[O-])cn1)[C@H](C)CC(C)(C)N2C ZINC000208216357 132268621 /nfs/dbraw/zinc/26/86/21/132268621.db2.gz HKLFZLJSSRJNCN-DACUGSJHSA-N 0 1 367.453 4.466 40 30 FIEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000082374959 571306720 /nfs/dbraw/zinc/30/67/20/571306720.db2.gz NYQSGWKZPWHMFB-RGVLZGJSSA-N 0 1 356.426 4.103 40 30 FIEBMN C=CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000137782077 571310980 /nfs/dbraw/zinc/31/09/80/571310980.db2.gz RZMDJGRRNVTMRT-PAOGCMMFSA-N 0 1 372.471 4.134 40 30 FIEBMN COc1ccc(CN=Nc2nc(-c3ccccc3O)nc3ccccc32)cc1 ZINC000004713200 263336438 /nfs/dbraw/zinc/33/64/38/263336438.db2.gz XXRVRFCPWPWQJN-OEAKJJBVSA-N 0 1 370.412 4.457 40 30 FIEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1OC ZINC000001306981 520856135 /nfs/dbraw/zinc/85/61/35/520856135.db2.gz SSNMHSHQMKVWNM-NDENLUEZSA-N 0 1 368.462 4.206 40 30 FIEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(Cl)c(OC)cc1OC ZINC000408692922 570648952 /nfs/dbraw/zinc/64/89/52/570648952.db2.gz YMVVNRAFKWVQNS-RGVLZGJSSA-N 0 1 358.829 4.173 40 30 FIEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1oc(C)c(C)c1C#N ZINC000409179623 570736572 /nfs/dbraw/zinc/73/65/72/570736572.db2.gz MTRYDVZVAKNWHM-FOKLQQMPSA-N 0 1 372.432 4.498 40 30 FIEBMN CC(C)(C)c1ccc(/C=N\N=C2/NC(=O)C(c3ccccc3)S2)cc1 ZINC000013547948 570779077 /nfs/dbraw/zinc/77/90/77/570779077.db2.gz IPNOTBKLIUYSCI-OJSPLJLUSA-N 0 1 351.475 4.278 40 30 FIEBMN N#CCc1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 ZINC000009063210 571302480 /nfs/dbraw/zinc/30/24/80/571302480.db2.gz VHUCAUCBXVFUQP-UHFFFAOYSA-N 0 1 367.880 4.257 40 30 FIEBMN Cc1cc(NN=Cc2cccnc2)nc(-c2ccc(Br)cc2)n1 ZINC000004713103 206182438 /nfs/dbraw/zinc/18/24/38/206182438.db2.gz HIZSUEVKCZQVNC-RGVLZGJSSA-N 0 1 368.238 4.056 40 30 FIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000100390322 206223884 /nfs/dbraw/zinc/22/38/84/206223884.db2.gz ZEQHKUYBVIKJKJ-CIAFOILYSA-N 0 1 371.849 4.286 40 30 FIEBMN CN(C)c1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000005328489 570623638 /nfs/dbraw/zinc/62/36/38/570623638.db2.gz DLEOJXTTZCWFFC-KEBDBYFISA-N 0 1 352.316 4.126 40 30 FIEBMN O=[N+]([O-])c1ccc(Cl)c(C=NNc2c(F)c(F)c(F)c(F)c2F)c1 ZINC000005568279 570630700 /nfs/dbraw/zinc/63/07/00/570630700.db2.gz ANCXYAWMBSBPMH-LRNAUUFOSA-N 0 1 365.645 4.390 40 30 FIEBMN COc1cc([N+](=O)[O-])cc(/C=N\c2ccc(N3CCCCC3)cc2)c1O ZINC000016195018 570852059 /nfs/dbraw/zinc/85/20/59/570852059.db2.gz KQZHNSMFCCTOOF-MOSHPQCFSA-N 0 1 355.394 4.050 40 30 FIEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Cl)ccc1O ZINC000058900526 571087494 /nfs/dbraw/zinc/08/74/94/571087494.db2.gz KQZFKQYXBUCICY-FBCYGCLPSA-N 0 1 359.691 4.419 40 30 FIEBMN CCCCC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)c1 ZINC000006396814 571310273 /nfs/dbraw/zinc/31/02/73/571310273.db2.gz FUWSZSMBKCYZGL-UDWIEESQSA-N 0 1 371.393 4.188 40 30 FIEBMN N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000001624661 204015025 /nfs/dbraw/zinc/01/50/25/204015025.db2.gz COENYRMXXJLMLM-LBPRGKRZSA-N 0 1 367.619 4.462 40 30 FIEBMN Cc1cc(NN=Cc2ccnc3ccccc23)c2cc3c(cc2n1)OCO3 ZINC000005552560 204214747 /nfs/dbraw/zinc/21/47/47/204214747.db2.gz CTQCNYFFHNAUQF-FOKLQQMPSA-N 0 1 356.385 4.266 40 30 FIEBMN Cc1cccc(NC(=O)C(=O)C(C#N)c2c(Cl)cccc2Cl)c1C ZINC000006491187 204251232 /nfs/dbraw/zinc/25/12/32/204251232.db2.gz OYNBCJDPQWTTKR-LBPRGKRZSA-N 0 1 361.228 4.425 40 30 FIEBMN Cc1cccc(NC(=O)C(=O)[C@@H](C#N)c2c(Cl)cccc2Cl)c1C ZINC000006491187 204251236 /nfs/dbraw/zinc/25/12/36/204251236.db2.gz OYNBCJDPQWTTKR-LBPRGKRZSA-N 0 1 361.228 4.425 40 30 FIEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1OC ZINC000001475375 520856059 /nfs/dbraw/zinc/85/60/59/520856059.db2.gz CEAFSWQAMYWBDV-UNOMPAQXSA-N 0 1 360.483 4.278 40 30 FIEBMN CCCCc1c([O-])c(N=NC(=O)C[n+]2ccccc2)c2ccccc2c1O ZINC000006379955 521259481 /nfs/dbraw/zinc/25/94/81/521259481.db2.gz IYQJGSBIERPPDE-UHFFFAOYSA-O 0 1 364.425 4.192 40 30 FIEBMN COc1ccc(CN=Nc2cc(C)c3ccccc3n2)c(OC)c1OC ZINC000024036233 523444917 /nfs/dbraw/zinc/44/49/17/523444917.db2.gz VACDGRZAVYNHBX-CIAFOILYSA-N 0 1 351.406 4.015 40 30 FIEBMN COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1OC(C)C ZINC000409013919 570713073 /nfs/dbraw/zinc/71/30/73/570713073.db2.gz OMXMAIAHWUJFEJ-AFPJDJCSSA-N 0 1 353.344 4.342 40 30 FIEBMN CCOc1ccc(/N=C2/SC(Cc3ccccc3)C(=O)N2CC)cc1 ZINC000409147125 570732157 /nfs/dbraw/zinc/73/21/57/570732157.db2.gz WHBKRPDPSLHMLX-MKSIGINJSA-N 0 1 354.475 4.279 40 30 FIEBMN Cc1ccc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294390 571127096 /nfs/dbraw/zinc/12/70/96/571127096.db2.gz DQQMIRKBWDEPTA-FQEVSTJZSA-N 0 1 359.433 4.330 40 30 FIEBMN C=CCc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)c1O ZINC000019016133 571140365 /nfs/dbraw/zinc/14/03/65/571140365.db2.gz KJRKDVBDXXKMMC-TYABSZSSSA-N 0 1 367.464 4.274 40 30 FIEBMN CCOc1ccc2sc(N=Cc3cc([N+](=O)[O-])cc(OC)c3O)nc2c1 ZINC000254904585 571291999 /nfs/dbraw/zinc/29/19/99/571291999.db2.gz GRDIIPSRMPXGMP-UHFFFAOYSA-N 0 1 373.390 4.068 40 30 FIEBMN C=CCc1cccc(C=Nn2c(-c3ccc(C)cc3)n[nH]c2=S)c1O ZINC000037501444 519141553 /nfs/dbraw/zinc/14/15/53/519141553.db2.gz DLSLPFJDNWPCJO-NDENLUEZSA-N 0 1 350.447 4.232 40 30 FIEBMN CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3n2CC)cc1[N+](=O)[O-] ZINC000408692691 570650198 /nfs/dbraw/zinc/65/01/98/570650198.db2.gz SFGBXVZKBHIVGM-BKUYFWCQSA-N 0 1 367.409 4.199 40 30 FIEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000005444138 570678440 /nfs/dbraw/zinc/67/84/40/570678440.db2.gz RASYCAOXNAPDJC-SFHVURJKSA-N 0 1 353.393 4.060 40 30 FIEBMN O=[N+]([O-])c1c(-c2ccccc2)n[nH]c1C(F)(F)C(F)(F)C(F)(F)F ZINC000004348155 207015595 /nfs/dbraw/zinc/01/55/95/207015595.db2.gz JKCLYIWIZDCWRS-UHFFFAOYSA-N 0 1 357.185 4.274 40 30 FIEBMN CC(C#Cc1ccccc1)=CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004701678 207038600 /nfs/dbraw/zinc/03/86/00/207038600.db2.gz YUHYPSVHHSWSAX-HUYXPJJLSA-N 0 1 364.361 4.289 40 30 FIEBMN COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C\c1ccc(O)cc1 ZINC000028539354 522769273 /nfs/dbraw/zinc/76/92/73/522769273.db2.gz ORXQGKIUCDPEAJ-XFFZJAGNSA-N 0 1 354.402 4.217 40 30 biogenic,in-vitro FIEBMN COC(=O)c1ccccc1-c1ccc(C=N[N-]c2[nH+]c3ccccc3n2C)o1 ZINC000408669276 570627773 /nfs/dbraw/zinc/62/77/73/570627773.db2.gz XELLXDTVZFOYAT-LPYMAVHISA-N 0 1 374.400 4.066 40 30 FIEBMN O=C(Oc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1)c1ccccc1 ZINC000059417077 571090355 /nfs/dbraw/zinc/09/03/55/571090355.db2.gz LQJOCEZNEZVQPH-HYARGMPZSA-N 0 1 356.385 4.228 40 30 FIEBMN Cc1cc(NN=Cc2ccnc3ccccc23)c2cc3c(cc2n1)OCO3 ZINC000031769280 208015839 /nfs/dbraw/zinc/01/58/39/208015839.db2.gz CTQCNYFFHNAUQF-KSEXSDGBSA-N 0 1 356.385 4.266 40 30 FIEBMN COc1cc(C=NNc2cc(C)nc3ccc(C)cc32)cc(OC)c1OC ZINC000005006959 570675021 /nfs/dbraw/zinc/67/50/21/570675021.db2.gz XKPFVMRTAOQUFG-WSDLNYQXSA-N 0 1 365.433 4.323 40 30 FIEBMN O=[N+]([O-])c1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)ccc1Cl ZINC000254619133 527328762 /nfs/dbraw/zinc/32/87/62/527328762.db2.gz YAQJTZQUJGVZTK-UHFFFAOYSA-N 0 1 359.798 4.051 40 30 FIEBMN C=CCOc1ccc(CNc2n[nH]c3nc(C)cc(C(F)(F)F)c23)cc1 ZINC000012115919 571117693 /nfs/dbraw/zinc/11/76/93/571117693.db2.gz CVQHCUBAZVGSPH-UHFFFAOYSA-N 0 1 362.355 4.462 40 30 FIEBMN C=CCOc1c(CN2CCC(O)(c3ccc(C)cc3)CC2)cccc1OC ZINC000012344863 571118043 /nfs/dbraw/zinc/11/80/43/571118043.db2.gz NLQVTLFEEUJNHX-UHFFFAOYSA-N 0 1 367.489 4.052 40 30 FIEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OC(C)C ZINC000108223458 571311032 /nfs/dbraw/zinc/31/10/32/571311032.db2.gz FGWQTABDFFVFKB-UTYDTHAWSA-N 0 1 374.487 4.357 40 30 FIEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(C(F)(F)F)c2)c1O ZINC000003033972 571343825 /nfs/dbraw/zinc/34/38/25/571343825.db2.gz AZAWJDWEFIKDBA-AWQFTUOYSA-N 0 1 354.284 4.469 40 30 FIEBMN Oc1c(Br)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2 ZINC000003153396 571345167 /nfs/dbraw/zinc/34/51/67/571345167.db2.gz VHLMXAIMPOSQKF-QGMBQPNBSA-N 0 1 368.614 4.330 40 30 FIEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc2ccccc21 ZINC000008254568 291079561 /nfs/dbraw/zinc/07/95/61/291079561.db2.gz VMNILKTXWBZSRB-RYQLBKOJSA-N 0 1 351.519 4.023 40 30 biogenic,in-vitro FIEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(O)cc1 ZINC000408911981 570698377 /nfs/dbraw/zinc/69/83/77/570698377.db2.gz PGGWEZYPSVCREZ-NDENLUEZSA-N 0 1 350.378 4.154 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020637968 570922560 /nfs/dbraw/zinc/92/25/60/570922560.db2.gz AVTVAJOGOSZAQL-ZUZCIYMTSA-N 0 1 357.200 4.024 40 30 FIEBMN CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000034702328 571310737 /nfs/dbraw/zinc/31/07/37/571310737.db2.gz FMLCLXJSFMEQEQ-OGFIELIUSA-N 0 1 374.487 4.358 40 30 FIEBMN Oc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682404 571327168 /nfs/dbraw/zinc/32/71/68/571327168.db2.gz BFZLXIJBXOGTLL-UQQQWYQISA-N 0 1 369.468 4.114 40 30 FIEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCCC2)c1O ZINC000006570159 207146321 /nfs/dbraw/zinc/14/63/21/207146321.db2.gz WJTQFWVHIJYDED-DEDYPNTBSA-N 0 1 355.394 4.050 40 30 FIEBMN Cc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)o1 ZINC000012462502 207381421 /nfs/dbraw/zinc/38/14/21/207381421.db2.gz PTTFBJMAXQDBBB-JLPGSUDCSA-N 0 1 357.457 4.310 40 30 FIEBMN CC(C)(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)cc2O)cc1 ZINC000037492628 208179370 /nfs/dbraw/zinc/17/93/70/208179370.db2.gz FDHREDWHQNDUKI-JAIQZWGSSA-N 0 1 368.462 4.199 40 30 FIEBMN Cc1cccc(NC(=O)C(=O)C(C#N)c2c(Cl)cccc2Cl)c1C ZINC000001613716 570503041 /nfs/dbraw/zinc/50/30/41/570503041.db2.gz OYNBCJDPQWTTKR-GFCCVEGCSA-N 0 1 361.228 4.425 40 30 FIEBMN Cc1cccc(NC(=O)C(=O)[C@H](C#N)c2c(Cl)cccc2Cl)c1C ZINC000001613716 570503046 /nfs/dbraw/zinc/50/30/46/570503046.db2.gz OYNBCJDPQWTTKR-GFCCVEGCSA-N 0 1 361.228 4.425 40 30 FIEBMN Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=N\O)cc1Cl ZINC000409256944 570746788 /nfs/dbraw/zinc/74/67/88/570746788.db2.gz OINANEKHWVASAE-UWVJOHFNSA-N 0 1 353.205 4.127 40 30 FIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccccc2O)cc1 ZINC000018212409 570876591 /nfs/dbraw/zinc/87/65/91/570876591.db2.gz KZKLXKQVYFMVMX-KGENOOAVSA-N 0 1 366.442 4.252 40 30 FIEBMN COc1cc([N+](=O)[O-])cc(C=Nc2ccc(N3CCCCC3)cc2)c1O ZINC000254700236 571292021 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CC(C)c1nc(NN=Cc2ccccc2C(F)(F)F)cc(N(C)C)n1 ZINC000005849770 519865935 /nfs/dbraw/zinc/86/59/35/519865935.db2.gz LNFREYHGVINPMI-UFFVCSGVSA-N 0 1 351.376 4.131 40 30 FIEBMN CCN(CC)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000002321042 570518812 /nfs/dbraw/zinc/51/88/12/570518812.db2.gz YZPDNWMCHOUBFR-ZHZULCJRSA-N 0 1 351.479 4.336 40 30 FIEBMN Cc1c(C)c(N2CCCC2)ccc1/C=N/OCc1cccc([N+](=O)[O-])c1 ZINC000408590122 570567822 /nfs/dbraw/zinc/56/78/22/570567822.db2.gz GEUUAVZNAUGWGF-FYJGNVAPSA-N 0 1 353.422 4.363 40 30 FIEBMN N#Cc1ccccc1COc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000014134277 570844282 /nfs/dbraw/zinc/84/42/82/570844282.db2.gz QJNLCLDNAATCCG-ZVHZXABRSA-N 0 1 367.412 4.460 40 30 FIEBMN Cc1ccc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585294392 571126637 /nfs/dbraw/zinc/12/66/37/571126637.db2.gz DQQMIRKBWDEPTA-HXUWFJFHSA-N 0 1 359.433 4.330 40 30 FIEBMN COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[nH]2)cc1Br ZINC000026687761 571192831 /nfs/dbraw/zinc/19/28/31/571192831.db2.gz WQHVJHUPWUFAOT-UHFFFAOYSA-N 0 1 373.128 4.116 40 30 FIEBMN Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000007343358 571298792 /nfs/dbraw/zinc/29/87/92/571298792.db2.gz GESQTIRPXSRMQJ-UDWIEESQSA-N 0 1 361.361 4.188 40 30 FIEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1OCC ZINC000065997332 571310702 /nfs/dbraw/zinc/31/07/02/571310702.db2.gz OZXONGYZELGNQY-DEDYPNTBSA-N 0 1 368.462 4.287 40 30 FIEBMN Cc1nc2ccc(N=Cc3ccc(Br)c([N+](=O)[O-])c3)cc2[nH]1 ZINC000006399359 207139894 /nfs/dbraw/zinc/13/98/94/207139894.db2.gz SSBNQPGIPLQRGT-IUXPMGMMSA-N 0 1 359.183 4.293 40 30 FIEBMN CCOc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OCC ZINC000137041408 570630657 /nfs/dbraw/zinc/63/06/57/570630657.db2.gz FMLCLXJSFMEQEQ-PAOGCMMFSA-N 0 1 374.487 4.358 40 30 FIEBMN CCOc1ccc2sc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)nc2c1 ZINC000016693065 570860488 /nfs/dbraw/zinc/86/04/88/570860488.db2.gz GRDIIPSRMPXGMP-GIJQJNRQSA-N 0 1 373.390 4.068 40 30 FIEBMN COc1ccc(-c2nc(SCCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000002751032 571340772 /nfs/dbraw/zinc/34/07/72/571340772.db2.gz WNRAZCMIADPNKU-UHFFFAOYSA-N 0 1 363.442 4.064 40 30 FIEBMN C[C@@H]1CC(C)(C)N(C)c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000208205597 132268422 /nfs/dbraw/zinc/26/84/22/132268422.db2.gz LZVQQTXHSQMNND-SRRANQMSSA-N 0 1 353.426 4.158 40 30 FIEBMN Cc1cc2c(cc1CN=Nc1ccc([N+](=O)[O-])cn1)C(C)=CC(C)(C)N2C ZINC000208456790 132268935 /nfs/dbraw/zinc/26/89/35/132268935.db2.gz CERUGPWNFAAAML-SSDVNMTOSA-N 0 1 365.437 4.376 40 30 FIEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccccc2O)cc1 ZINC000104094076 222350274 /nfs/dbraw/zinc/35/02/74/222350274.db2.gz KZKLXKQVYFMVMX-STZFKDTASA-N 0 1 366.442 4.252 40 30 FIEBMN COC(=O)c1cccc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3C)o2)c1 ZINC000408661502 570623163 /nfs/dbraw/zinc/62/31/63/570623163.db2.gz QRMSXXLNENFKRJ-LPYMAVHISA-N 0 1 374.400 4.066 40 30 FIEBMN CCc1nnc(C2=C(O)C(=Cc3c(C)[nH]c4ccccc34)SC2=N)s1 ZINC000136191703 570629473 /nfs/dbraw/zinc/62/94/73/570629473.db2.gz ZKUKPXKYRSEAAN-NOWVYUAUSA-N 0 1 368.487 4.308 40 30 FIEBMN C=CCc1cc(C=C2SC(=N)C(c3nccs3)=C2O)cc(OC)c1O ZINC000136744009 570629903 /nfs/dbraw/zinc/62/99/03/570629903.db2.gz FURRKIOIDLSMNH-FQIZWOSPSA-N 0 1 372.471 4.004 40 30 FIEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000005444128 570678633 /nfs/dbraw/zinc/67/86/33/570678633.db2.gz KQWGJAZVHNSIEI-GOSISDBHSA-N 0 1 353.393 4.060 40 30 FIEBMN CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)c(OCC)c1 ZINC000409104363 570722515 /nfs/dbraw/zinc/72/25/15/570722515.db2.gz YHFFXGLZMMYXBJ-LSHDLFTRSA-N 0 1 353.344 4.344 40 30 FIEBMN O=[N+]([O-])c1ccc(N=NC(c2ccc(O)cc2)c2ccc(F)cc2)cc1 ZINC000016400122 211161894 /nfs/dbraw/zinc/16/18/94/211161894.db2.gz QCZYRMZPBHBHJJ-QOCHGBHMSA-N 0 1 351.337 4.304 40 30 FIEBMN Oc1c(Cl)cc(Cl)cc1/C=N\c1ccccc1N1CCOCC1 ZINC000100933816 132233394 /nfs/dbraw/zinc/23/33/94/132233394.db2.gz GQBCOFXZSHDYLG-JAIQZWGSSA-N 0 1 351.233 4.286 40 30 FIEBMN COC(=O)c1ccc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3C)o2)cc1 ZINC000408647266 570614550 /nfs/dbraw/zinc/61/45/50/570614550.db2.gz BMZIGENWNGFCTP-LPYMAVHISA-N 0 1 374.400 4.066 40 30 FIEBMN N#CC(C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 ZINC000006512613 570648468 /nfs/dbraw/zinc/64/84/68/570648468.db2.gz COENYRMXXJLMLM-GFCCVEGCSA-N 0 1 367.619 4.462 40 30 FIEBMN COc1ccc(C=NNc2cc(C)nc3ccc(OC)cc32)c(OC)c1 ZINC000005007002 570675098 /nfs/dbraw/zinc/67/50/98/570675098.db2.gz LEHNGCPHFSETMC-CIAFOILYSA-N 0 1 351.406 4.015 40 30 FIEBMN CCOC(=O)c1nc(C#N)c2cccc(Oc3ccc(Cl)cc3)c2c1O ZINC000223981465 571166466 /nfs/dbraw/zinc/16/64/66/571166466.db2.gz ZKGWLOQMZOXQDF-UHFFFAOYSA-N 0 1 368.776 4.434 40 30 FIEBMN N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccco1)N1CCCCC1 ZINC000027992954 571337455 /nfs/dbraw/zinc/33/74/55/571337455.db2.gz XVUMGJLEIMIVQA-HNNXBMFYSA-N 0 1 352.394 4.038 40 30 FIEBMN Cc1cc2c(cc1CN=Nc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(C)(C)N2C ZINC000208216393 132268639 /nfs/dbraw/zinc/26/86/39/132268639.db2.gz HKLFZLJSSRJNCN-HYLGSWLWSA-N 0 1 367.453 4.466 40 30 FIEBMN Cc1cccnc1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585295267 570507116 /nfs/dbraw/zinc/50/71/16/570507116.db2.gz SFJTUJCKLOVAEL-NRFANRHFSA-N 0 1 370.460 4.132 40 30 FIEBMN CCOc1ccc2sc(/N=C\c3cc([N+](=O)[O-])cc(OC)c3O)nc2c1 ZINC000006554588 570649225 /nfs/dbraw/zinc/64/92/25/570649225.db2.gz GRDIIPSRMPXGMP-NVMNQCDNSA-N 0 1 373.390 4.068 40 30 FIEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Br)cc2)c1O ZINC000006758635 570653612 /nfs/dbraw/zinc/65/36/12/570653612.db2.gz YUWDBTNGTLEYLS-RQZCQDPDSA-N 0 1 365.183 4.212 40 30 FIEBMN Oc1cc(Br)c(/N=C/c2ccccc2O)c(Br)c1 ZINC000006528538 571310417 /nfs/dbraw/zinc/31/04/17/571310417.db2.gz VDALCWIVMUDLPB-FRKPEAEDSA-N 0 1 371.028 4.373 40 30 FIEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl ZINC000020637924 211291026 /nfs/dbraw/zinc/29/10/26/211291026.db2.gz XMLITCKZAZIILF-ABAIWWIYSA-N 0 1 357.200 4.024 40 30 FIEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2cccc(Cl)c2)cc1 ZINC000100403298 222242890 /nfs/dbraw/zinc/24/28/90/222242890.db2.gz YUJKMSRVXFZRCD-CIAFOILYSA-N 0 1 371.849 4.286 40 30 FIEBMN CCOc1ccc(C=NN=c2[nH]c3ccccc3n2CC)c(OCC)c1 ZINC000408692675 570650210 /nfs/dbraw/zinc/65/02/10/570650210.db2.gz RZHRNFGDSZZDEM-KGENOOAVSA-N 0 1 352.438 4.300 40 30 FIEBMN CCOc1ccc(CN=Nc2nc3ccccc3n2CC)c(OCC)c1 ZINC000408692675 570650212 /nfs/dbraw/zinc/65/02/12/570650212.db2.gz RZHRNFGDSZZDEM-KGENOOAVSA-N 0 1 352.438 4.300 40 30 FIEBMN CCC1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000008480646 570682285 /nfs/dbraw/zinc/68/22/85/570682285.db2.gz QXDDVHRCTYAVPE-KKJJZKEWSA-N 0 1 362.458 4.166 40 30 FIEBMN CCC1S/C(=N/N=C/c2c3ccccc3[nH]c2-c2ccccc2)NC1=O ZINC000008481740 570682296 /nfs/dbraw/zinc/68/22/96/570682296.db2.gz QXDDVHRCTYAVPE-RHLNUJDMSA-N 0 1 362.458 4.166 40 30 FIEBMN CCOc1ccc(C(C)=NNc2nc3ccccc3s2)cc1[N+](=O)[O-] ZINC000409050465 570716815 /nfs/dbraw/zinc/71/68/15/570716815.db2.gz WCASOCVMOOYDSX-YBFXNURJSA-N 0 1 356.407 4.439 40 30 FIEBMN FC(F)(F)c1ccc(N=NCc2cc(Br)cs2)nc1 ZINC000409101547 570724476 /nfs/dbraw/zinc/72/44/76/570724476.db2.gz YETQSAIZGMIUEB-YAXRCOADSA-N 0 1 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