smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O/N=C/[C@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl ZINC000004090750 181072017 /nfs/dbraw/zinc/07/20/17/181072017.db2.gz WPNYDOBITWHMFC-NCYOTZSRSA-N 0 1 320.723 4.407 50 30 DIEAMN Brc1ccc(/C=N/[C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000004772863 181150322 /nfs/dbraw/zinc/15/03/22/181150322.db2.gz QBVGILJFRIOZBX-MAIUNSNDSA-N 0 1 300.199 4.424 50 30 DIEAMN O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1O ZINC000004812637 181155059 /nfs/dbraw/zinc/15/50/59/181155059.db2.gz ZAKHZIRLXWSBIQ-WEVVVXLNSA-N 0 1 318.328 4.170 50 30 DIEAMN O=[N+]([O-])c1cccc(N=NC2c3ccccc3-c3ccccc32)c1 ZINC000004921409 181173172 /nfs/dbraw/zinc/17/31/72/181173172.db2.gz ZAZJBGWSNFLTOE-UHFFFAOYSA-N 0 1 315.332 4.440 50 30 DIEAMN CN(Cc1ccc(C#N)cc1)Cc1ccccc1C(F)(F)F ZINC000043647376 183377644 /nfs/dbraw/zinc/37/76/44/183377644.db2.gz VAXMNIRULNVNJM-UHFFFAOYSA-N 0 1 304.315 4.209 50 30 DIEAMN C=CCc1cc(-c2nc[nH]c2-c2ccccc2)cc(OC)c1O ZINC000065407883 184339471 /nfs/dbraw/zinc/33/94/71/184339471.db2.gz JDPHUYDYOARBGK-UHFFFAOYSA-N 0 1 306.365 4.186 50 30 DIEAMN C=CCC[C@@H](O)CN(Cc1ccccc1)Cc1ccccc1F ZINC000036103048 518717994 /nfs/dbraw/zinc/71/79/94/518717994.db2.gz RVXRXFOUYJGMDC-LJQANCHMSA-N 0 1 313.416 4.155 50 30 DIEAMN CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c1 ZINC000032502232 519727399 /nfs/dbraw/zinc/72/73/99/519727399.db2.gz WHMFTYUGADDXKA-UXBLZVDNSA-N 0 1 323.392 4.370 50 30 DIEAMN O/N=C(/CSc1nc2ccccc2s1)c1ccccc1 ZINC000005101273 563328805 /nfs/dbraw/zinc/32/88/05/563328805.db2.gz SFUAADQNCAFJNQ-LGMDPLHJSA-N 0 1 300.408 4.267 50 30 DIEAMN CC(C)N(Cc1cn2ccccc2c1C#N)Cc1ccccc1 ZINC000032888354 563408549 /nfs/dbraw/zinc/40/85/49/563408549.db2.gz LGUYCKTUTMJAMG-UHFFFAOYSA-N 0 1 303.409 4.222 50 30 DIEAMN CN(Cc1ccc(Br)s1)Cc1ccc(C#N)cc1 ZINC000015371747 563409632 /nfs/dbraw/zinc/40/96/32/563409632.db2.gz NIJHXQGYSRUJOO-UHFFFAOYSA-N 0 1 321.243 4.014 50 30 DIEAMN CCN(CC)c1ccc(C=Nc2ccc3nc(C)[nH]c3c2)cc1 ZINC000252462643 563915395 /nfs/dbraw/zinc/91/53/95/563915395.db2.gz UZLLTMVWECZZJA-UHFFFAOYSA-N 0 1 306.413 4.468 50 30 DIEAMN Cc1ccc(-c2n[nH]c(=S)n2N=CC=Cc2ccccc2)cc1 ZINC000254302626 1047184793 /nfs/dbraw/zinc/18/47/93/1047184793.db2.gz DACKWSJGDXBCEU-QSXGVXJZSA-N 0 1 320.421 4.463 50 30 DIEAMN CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1 ZINC000254443325 1047211281 /nfs/dbraw/zinc/21/12/81/1047211281.db2.gz YIOGTIWUEFPJFG-UHFFFAOYSA-N 0 1 321.283 4.032 50 30 DIEAMN Fc1ccc2c(c1)C(=NNc1nc3ccccc3[nH]1)CCS2 ZINC000012534923 1057307738 /nfs/dbraw/zinc/30/77/38/1057307738.db2.gz KSKYHUONEAPCKQ-UHFFFAOYSA-N 0 1 312.373 4.014 50 30 DIEAMN Fc1ccc(NN=C(c2ccccc2)c2ccccn2)c(F)c1 ZINC000004587130 181127498 /nfs/dbraw/zinc/12/74/98/181127498.db2.gz VOPLUWYLIIECHH-PTGBLXJZSA-N 0 1 309.319 4.224 50 30 DIEAMN C=CCN(CC=C)Cc1ccc(OCc2ccccc2)c(OC)c1 ZINC000004599351 181128643 /nfs/dbraw/zinc/12/86/43/181128643.db2.gz ZHVPNGGQLVTVOP-UHFFFAOYSA-N 0 1 323.436 4.448 50 30 DIEAMN CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]/c1ccc(C(=O)[O-])cc1 ZINC000005002849 181188754 /nfs/dbraw/zinc/18/87/54/181188754.db2.gz KGGNWESWHZLPMI-LBBNCXDASA-N 0 1 320.392 4.399 50 30 DIEAMN CC(C)(C)N(CC#Cc1ccccc1)CC#Cc1ccccc1 ZINC000019691018 182136591 /nfs/dbraw/zinc/13/65/91/182136591.db2.gz FJICFESJKHYTNP-UHFFFAOYSA-N 0 1 301.433 4.190 50 30 DIEAMN N#Cc1ccc(Sc2nc3cc(Cl)cc(Cl)c3[nH]2)nc1 ZINC000058144870 184080761 /nfs/dbraw/zinc/08/07/61/184080761.db2.gz QVZWPYJVEUKVLB-UHFFFAOYSA-N 0 1 321.192 4.288 50 30 DIEAMN N#CC(C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 ZINC000058265630 184095774 /nfs/dbraw/zinc/09/57/74/184095774.db2.gz QUDMKCPOHHYJIU-OAHLLOKOSA-N 0 1 322.364 4.439 50 30 DIEAMN N#Cc1cccc(CSc2n[nH]c(CCC3CCCC3)n2)c1 ZINC000012733553 257268255 /nfs/dbraw/zinc/26/82/55/257268255.db2.gz AGRDHHVHTGEIGR-UHFFFAOYSA-N 0 1 312.442 4.091 50 30 DIEAMN N#Cc1cccc(CSc2nc(CCC3CCCC3)n[nH]2)c1 ZINC000012733553 257268256 /nfs/dbraw/zinc/26/82/56/257268256.db2.gz AGRDHHVHTGEIGR-UHFFFAOYSA-N 0 1 312.442 4.091 50 30 DIEAMN CN(C)c1ccc(CN=Nc2nc(-c3ccccc3)cs2)cc1 ZINC000003896833 522133903 /nfs/dbraw/zinc/13/39/03/522133903.db2.gz ILWHJUUMBODAQK-XDHOZWIPSA-N 0 1 322.437 4.322 50 30 DIEAMN Fc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001261534 563280628 /nfs/dbraw/zinc/28/06/28/563280628.db2.gz NUBVSCDGQJXYPC-LICLKQGHSA-N 0 1 304.394 4.010 50 30 DIEAMN Cc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)c1 ZINC000001253866 563280886 /nfs/dbraw/zinc/28/08/86/563280886.db2.gz KHFXGQJBFLSHBG-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000001302041 563281109 /nfs/dbraw/zinc/28/11/09/563281109.db2.gz GDUQDDHBHFBUCH-LICLKQGHSA-N 0 1 312.398 4.206 50 30 DIEAMN N=C(Nc1ccccc1)SCc1ccc(Br)cc1 ZINC000007664746 563340822 /nfs/dbraw/zinc/34/08/22/563340822.db2.gz QZLJNVGPSNJYIH-UHFFFAOYSA-N 0 1 321.243 4.329 50 30 DIEAMN C=CCc1cc(C[N@@H+](C)[C@@H](C)c2cccnc2)ccc1OCC ZINC000055072873 563815759 /nfs/dbraw/zinc/81/57/59/563815759.db2.gz XFWHUMQNFNXFFE-INIZCTEOSA-N 0 1 310.441 4.402 50 30 DIEAMN C=CCc1cc(CN(C)[C@@H](C)c2cccnc2)ccc1OCC ZINC000055072873 563815761 /nfs/dbraw/zinc/81/57/61/563815761.db2.gz XFWHUMQNFNXFFE-INIZCTEOSA-N 0 1 310.441 4.402 50 30 DIEAMN C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000000278784 563840687 /nfs/dbraw/zinc/84/06/87/563840687.db2.gz SCYNBQAZICUPFO-GOSISDBHSA-N 0 1 314.448 4.250 50 30 DIEAMN C=C(C)Cn1c(=O)c2c(-c3ccccc3)csc2[nH]c1=S ZINC000001299312 563841353 /nfs/dbraw/zinc/84/13/53/563841353.db2.gz XJZORHGVTUFXIT-UHFFFAOYSA-N 0 1 314.435 4.364 50 30 DIEAMN Cc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)C)CC(C)(C)C2 ZINC000012654443 563928758 /nfs/dbraw/zinc/92/87/58/563928758.db2.gz APMRKHQRFMGUES-XQNSMLJCSA-N 0 1 320.440 4.263 50 30 biogenic DIEAMN Cc1nc2c(c3[nH]c4ccccc4c31)C(=NN(C)C)CC(C)(C)C2 ZINC000012654443 563928759 /nfs/dbraw/zinc/92/87/59/563928759.db2.gz APMRKHQRFMGUES-XQNSMLJCSA-N 0 1 320.440 4.263 50 30 biogenic DIEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3ccccc3c2)c1O ZINC000002756656 563940503 /nfs/dbraw/zinc/94/05/03/563940503.db2.gz QJAGZYYJANPSGG-YBFXNURJSA-N 0 1 322.320 4.213 50 30 DIEAMN Cc1cc(C)c2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1)CCC2 ZINC000254852028 1042481524 /nfs/dbraw/zinc/48/15/24/1042481524.db2.gz DAYDZEWVBVWFTP-UHFFFAOYSA-N 0 1 309.369 4.364 50 30 DIEAMN Cn1c2ccccc2[nH]c1=NN=Cc1ccccc1C(F)(F)F ZINC000254656329 1047229291 /nfs/dbraw/zinc/22/92/91/1047229291.db2.gz XNMQTZJTPHWTPX-UHFFFAOYSA-N 0 1 318.302 4.038 50 30 DIEAMN C=CCc1cccc2cc(-c3nc4ccc(C)cc4[nH]3)c(=O)oc21 ZINC000006917827 1048502763 /nfs/dbraw/zinc/50/27/63/1048502763.db2.gz KIILDGQASOFPOY-UHFFFAOYSA-N 0 1 316.360 4.373 50 30 DIEAMN C(=NNc1nc2ccccc2s1)c1ccc2ncccc2c1 ZINC000254518628 1049784618 /nfs/dbraw/zinc/78/46/18/1049784618.db2.gz GNOVHEVSKGZIBX-UHFFFAOYSA-N 0 1 304.378 4.291 50 30 DIEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc2ncccc2c1 ZINC000254518628 1049784624 /nfs/dbraw/zinc/78/46/24/1049784624.db2.gz GNOVHEVSKGZIBX-UHFFFAOYSA-N 0 1 304.378 4.291 50 30 DIEAMN C=CCn1ncc(CN(Cc2cccnc2)C2CCCCC2)c1C ZINC000820505363 1057765714 /nfs/dbraw/zinc/76/57/14/1057765714.db2.gz RFXZYLWFBVLDCN-UHFFFAOYSA-N 0 1 324.472 4.107 50 30 DIEAMN N#Cc1c(N=CCC(=O)c2ccccc2)sc2c1CCCC2 ZINC000004167399 181080710 /nfs/dbraw/zinc/08/07/10/181080710.db2.gz CTSHCOPXMIVHSC-ZHACJKMWSA-N 0 1 308.406 4.307 50 30 DIEAMN C=CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000004190920 181084140 /nfs/dbraw/zinc/08/41/40/181084140.db2.gz ZAXKYKSTWMJSNW-LDADJPATSA-N 0 1 309.394 4.307 50 30 DIEAMN O=[N+]([O-])c1ccccc1NN=Cc1cccc(Cl)c1Cl ZINC000004656620 181132992 /nfs/dbraw/zinc/13/29/92/181132992.db2.gz YMLBWRRWZMMPBR-LZYBPNLTSA-N 0 1 310.140 4.348 50 30 DIEAMN C=CCc1cccc(C=NNc2nc3ccccc3s2)c1O ZINC000005022750 181191891 /nfs/dbraw/zinc/19/18/91/181191891.db2.gz SUUNNFSRBQKOBQ-WOJGMQOQSA-N 0 1 309.394 4.176 50 30 DIEAMN Cc1n[nH]c2c1[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000017945174 182088347 /nfs/dbraw/zinc/08/83/47/182088347.db2.gz GQFUYSHWMLTFPZ-QGZVFWFLSA-N 0 1 321.424 4.227 50 30 DIEAMN C[C@H](c1cccs1)N(C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000065419474 184341267 /nfs/dbraw/zinc/34/12/67/184341267.db2.gz LBKBEUHNUWOIOE-CYBMUJFWSA-N 0 1 319.495 4.125 50 30 DIEAMN C=CCNCc1cc(Cl)ccc1OCc1ccc(F)cc1 ZINC000006855850 518952172 /nfs/dbraw/zinc/95/21/72/518952172.db2.gz FOMAFDMJLJXSDJ-UHFFFAOYSA-N 0 1 305.780 4.334 50 30 DIEAMN C=CC[C@@H](NCc1ccccc1)c1ccc(Br)o1 ZINC000004832344 519107614 /nfs/dbraw/zinc/10/76/14/519107614.db2.gz CDTDMQXDJXKYOX-CYBMUJFWSA-N 0 1 306.203 4.449 50 30 DIEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1 ZINC000000344949 563242705 /nfs/dbraw/zinc/24/27/05/563242705.db2.gz QKKLUASVVJOQNW-LICLKQGHSA-N 0 1 314.801 4.143 50 30 DIEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)cc1 ZINC000001306530 563281098 /nfs/dbraw/zinc/28/10/98/563281098.db2.gz NABRYCHPQDKQOX-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN FC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1 ZINC000004243157 563326913 /nfs/dbraw/zinc/32/69/13/563326913.db2.gz JZKFJUIBEKMWRF-UHFFFAOYSA-N 0 1 312.188 4.366 50 30 DIEAMN CN(Cc1cn2ccccc2c1C#N)[C@H]1CCCc2ccccc21 ZINC000032888249 563408423 /nfs/dbraw/zinc/40/84/23/563408423.db2.gz PPBJZZIYDQVANR-FQEVSTJZSA-N 0 1 315.420 4.320 50 30 DIEAMN C[C@H](NCc1cccc(C#N)c1)c1ccccc1Br ZINC000011039263 563433181 /nfs/dbraw/zinc/43/31/81/563433181.db2.gz UUDIANUADXYJPD-LBPRGKRZSA-N 0 1 315.214 4.172 50 30 DIEAMN Cc1cccc(-c2cc(-c3ccccc3C)c(C#N)c(=O)[nH]2)c1 ZINC000013920631 563479266 /nfs/dbraw/zinc/47/92/66/563479266.db2.gz AVTZZYIQMMVKQN-UHFFFAOYSA-N 0 1 300.361 4.197 50 30 DIEAMN CC(=NOCc1ccccc1)c1[nH]c(-c2ccccc2)nc1C ZINC000252474813 563915596 /nfs/dbraw/zinc/91/55/96/563915596.db2.gz MSMZRCJDHHTTAK-UHFFFAOYSA-N 0 1 305.381 4.326 50 30 DIEAMN Cc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000002155069 563916056 /nfs/dbraw/zinc/91/60/56/563916056.db2.gz VPHUCLNVLXBYEP-UHFFFAOYSA-N 0 1 300.361 4.197 50 30 DIEAMN CCCCOc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000254382680 1047198496 /nfs/dbraw/zinc/19/84/96/1047198496.db2.gz UEXCLJGWXHAQTA-UHFFFAOYSA-N 0 1 308.385 4.188 50 30 DIEAMN CC(=NNc1nc2ccccc2[nH]1)c1ccccc1OC(F)F ZINC000254513607 1047220476 /nfs/dbraw/zinc/22/04/76/1047220476.db2.gz GBVVKZXAFAZQNQ-UHFFFAOYSA-N 0 1 316.311 4.000 50 30 DIEAMN CC(=NNc1nc2ccccc2[nH]1)c1ccc2ccccc2c1O ZINC000254396359 1049716770 /nfs/dbraw/zinc/71/67/70/1049716770.db2.gz LMFZUYIPWQTHSU-UHFFFAOYSA-N 0 1 316.364 4.258 50 30 DIEAMN O=C(/C=C/c1ccccc1Br)c1ccccc1O ZINC000004582942 181127362 /nfs/dbraw/zinc/12/73/62/181127362.db2.gz NTNRRUWBUFUMCG-MDZDMXLPSA-N 0 1 303.155 4.051 50 30 DIEAMN COc1ccccc1/C=C/C(=O)c1ccc2ccccc2c1O ZINC000004689218 181136935 /nfs/dbraw/zinc/13/69/35/181136935.db2.gz WOZXYMSMGOPKHW-ACCUITESSA-N 0 1 304.345 4.450 50 30 DIEAMN CC(C)Oc1cccc(/C=C/C(=O)c2cc(F)ccc2O)c1 ZINC000004772886 181150388 /nfs/dbraw/zinc/15/03/88/181150388.db2.gz UPQWEJQDHANICJ-SOFGYWHQSA-N 0 1 300.329 4.215 50 30 biogenic DIEAMN Cc1nc(-c2ccccc2)nc(N=NCc2ccccc2F)c1C ZINC000004947162 181177624 /nfs/dbraw/zinc/17/76/24/181177624.db2.gz UCERJDLYNPDCBP-CIAFOILYSA-N 0 1 320.371 4.346 50 30 DIEAMN C=CCSc1nc(-c2ccccc2)nc(-c2ccccc2O)n1 ZINC000005377492 181236346 /nfs/dbraw/zinc/23/63/46/181236346.db2.gz GJAJUDMWQPWQFC-UHFFFAOYSA-N 0 1 321.405 4.189 50 30 DIEAMN O=C(N[C@@H]1CCCc2ccccc21)c1cc2[nH]cnc2cc1F ZINC000328592532 257265231 /nfs/dbraw/zinc/26/52/31/257265231.db2.gz BGOACSMQEHHGPG-OAHLLOKOSA-N 0 1 309.344 4.084 50 30 DIEAMN C=CCOc1ccc(CNCc2ccccc2Cl)cc1OC ZINC000002862189 519034085 /nfs/dbraw/zinc/03/40/85/519034085.db2.gz JXDVTAWZTKOWNK-UHFFFAOYSA-N 0 1 317.816 4.203 50 30 DIEAMN N=C(Cc1cccc2ccccc21)NOC(=O)CC1CCCCC1 ZINC000004818980 526814984 /nfs/dbraw/zinc/81/49/84/526814984.db2.gz VFOHXFYNIFNSLY-UHFFFAOYSA-N 0 1 324.424 4.168 50 30 DIEAMN Cc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1C ZINC000001294344 563280757 /nfs/dbraw/zinc/28/07/57/563280757.db2.gz LRBNCXDYZFFBTH-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccc(Cl)cc1 ZINC000100324572 563549849 /nfs/dbraw/zinc/54/98/49/563549849.db2.gz PUWJSEKTAVTYGR-LZYBPNLTSA-N 0 1 322.773 4.349 50 30 DIEAMN N#CC(C(=O)c1sc2ccccc2c1Cl)c1ccccn1 ZINC000001294431 563810450 /nfs/dbraw/zinc/81/04/50/563810450.db2.gz HPGRTSPGIYEHTG-LLVKDONJSA-N 0 1 312.781 4.440 50 30 DIEAMN N#C[C@@H](C(=O)c1sc2ccccc2c1Cl)c1ccccn1 ZINC000001294431 563810453 /nfs/dbraw/zinc/81/04/53/563810453.db2.gz HPGRTSPGIYEHTG-LLVKDONJSA-N 0 1 312.781 4.440 50 30 DIEAMN CCc1nc(C(C#N)C(=O)c2cc3c(s2)CCC3)sc1C ZINC000083817783 563812453 /nfs/dbraw/zinc/81/24/53/563812453.db2.gz CHLVCVGUIBKULV-NSHDSACASA-N 0 1 316.451 4.054 50 30 DIEAMN CCC(C)(CC)[C@@](O)(C#CCN1CCCCC1)c1ccccc1 ZINC000001234571 563841070 /nfs/dbraw/zinc/84/10/70/563841070.db2.gz HAYDGIUXIOEORS-OAQYLSRUSA-N 0 1 313.485 4.190 50 30 DIEAMN CN1c2ccccc2C(C)(C)/C1=C/C=[NH+]\c1ccc(C(=O)[O-])cc1 ZINC000012664358 563929011 /nfs/dbraw/zinc/92/90/11/563929011.db2.gz KGGNWESWHZLPMI-YLNLGVMWSA-N 0 1 320.392 4.399 50 30 biogenic DIEAMN COc1cccc2cc([C@H](C)NCc3cccc(C#N)c3)oc21 ZINC000028925953 563940969 /nfs/dbraw/zinc/94/09/69/563940969.db2.gz QQASWBZQSFIPGB-ZDUSSCGKSA-N 0 1 306.365 4.164 50 30 DIEAMN Fc1ccc2c(c1)C(N=Nc1nncc3ccccc31)CCS2 ZINC000254394397 1047201454 /nfs/dbraw/zinc/20/14/54/1047201454.db2.gz RUDZIQNZQDLXKA-UHFFFAOYSA-N 0 1 324.384 4.081 50 30 DIEAMN FC(F)Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000254607999 1047226989 /nfs/dbraw/zinc/22/69/89/1047226989.db2.gz NFOVUEOLOFINPE-UHFFFAOYSA-N 0 1 319.336 4.344 50 30 DIEAMN Cc1ccc(Sc2oc(/C=N/O)cc2Br)cc1 ZINC000001106170 180846886 /nfs/dbraw/zinc/84/68/86/180846886.db2.gz UMYDHUYREDPPPV-VGOFMYFVSA-N 0 1 312.188 4.310 50 30 DIEAMN CC(=NNc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1 ZINC000004474901 181111883 /nfs/dbraw/zinc/11/18/83/181111883.db2.gz QKDQGTSCWBVSJB-LICLKQGHSA-N 0 1 312.354 4.041 50 30 DIEAMN Cc1ccc2nc(CSc3nc(C)cc(C)c3C#N)[nH]c2c1 ZINC000006493792 181345952 /nfs/dbraw/zinc/34/59/52/181345952.db2.gz GPHMYOVIOIYQHA-UHFFFAOYSA-N 0 1 308.410 4.047 50 30 DIEAMN COc1ccc(C(=O)C=CSc2nc3ccc(C)cc3[nH]2)cc1 ZINC000000068571 523538309 /nfs/dbraw/zinc/53/83/09/523538309.db2.gz GORUEBRVDFNCIY-MDZDMXLPSA-N 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ZINC000242100034 256603708 /nfs/dbraw/zinc/60/37/08/256603708.db2.gz WDUIJLVASLMXIA-UHFFFAOYSA-N 0 1 315.442 4.064 50 30 DIEAMN O=C1c2cc(Cl)ccc2O/C1=C\c1ccc(O)c(Cl)c1 ZINC000299738245 257256248 /nfs/dbraw/zinc/25/62/48/257256248.db2.gz MMBWRJNFJZNQHJ-NSIKDUERSA-N 0 1 307.132 4.315 50 30 DIEAMN Cc1csc(C(C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000121301103 334343900 /nfs/dbraw/zinc/34/39/00/334343900.db2.gz GDNUDXCTBLOKBI-JTQLQIEISA-N 0 1 304.440 4.301 50 30 DIEAMN C=CCC[C@H](O)CN(Cc1ccccc1)Cc1ccccc1F ZINC000036103046 518725514 /nfs/dbraw/zinc/72/55/14/518725514.db2.gz RVXRXFOUYJGMDC-IBGZPJMESA-N 0 1 313.416 4.155 50 30 DIEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1Cl ZINC000001246226 563281176 /nfs/dbraw/zinc/28/11/76/563281176.db2.gz VXXVXKRZFRXARN-LICLKQGHSA-N 0 1 314.801 4.143 50 30 DIEAMN O=C1C=Cc2ccccc2C1=NNc1c(Cl)cccc1Cl ZINC000100403931 563550569 /nfs/dbraw/zinc/55/05/69/563550569.db2.gz LGUMGHGLOSMQAW-XDJHFCHBSA-N 0 1 317.175 4.406 50 30 DIEAMN Cc1[nH]c(SCc2ccccc2C#N)nc1Cc1ccccc1 ZINC000005113981 563597467 /nfs/dbraw/zinc/59/74/67/563597467.db2.gz PMCDTPZFBRHHJK-UHFFFAOYSA-N 0 1 319.433 4.473 50 30 DIEAMN CCN(CC)CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000050914231 563613285 /nfs/dbraw/zinc/61/32/85/563613285.db2.gz MCELMSQHTKQYLN-UHFFFAOYSA-N 0 1 323.849 4.393 50 30 DIEAMN CCc1nc(C(C#N)C(=O)c2cc3c(s2)CCC3)sc1C ZINC000083817785 563812321 /nfs/dbraw/zinc/81/23/21/563812321.db2.gz CHLVCVGUIBKULV-LLVKDONJSA-N 0 1 316.451 4.054 50 30 DIEAMN COc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 ZINC000012760966 563825498 /nfs/dbraw/zinc/82/54/98/563825498.db2.gz NHPPSBGBJIELBJ-LJQANCHMSA-N 0 1 310.372 4.043 50 30 DIEAMN N#Cc1cccc(CNCc2ccnc(Oc3ccccc3)c2)c1 ZINC000030901719 563943911 /nfs/dbraw/zinc/94/39/11/563943911.db2.gz PSCZBQDGLSYRNM-UHFFFAOYSA-N 0 1 315.376 4.035 50 30 DIEAMN CCn1c(C)c(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000254823848 1047246345 /nfs/dbraw/zinc/24/63/45/1047246345.db2.gz ZVKPIHNXAJLBGP-UHFFFAOYSA-N 0 1 322.368 4.324 50 30 DIEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)cc2C)c1O ZINC000000035896 180673766 /nfs/dbraw/zinc/67/37/66/180673766.db2.gz WILBEKXXHXLOPP-CAOOACKPSA-N 0 1 320.732 4.021 50 30 DIEAMN O=[N+]([O-])c1ccccc1NN=Cc1ccc(Cl)cc1Cl ZINC000003896807 181053638 /nfs/dbraw/zinc/05/36/38/181053638.db2.gz MOWIJNPRSWBZTF-LZYBPNLTSA-N 0 1 310.140 4.348 50 30 DIEAMN COC(=O)c1sccc1NN=C(C)c1ccc(Cl)s1 ZINC000003909112 181056364 /nfs/dbraw/zinc/05/63/64/181056364.db2.gz ZKTKNBKMIZQZEU-AUWJEWJLSA-N 0 1 314.819 4.086 50 30 DIEAMN N=C(Nc1ccccc1)SCn1c2ccccc2oc1=S ZINC000004455740 181110926 /nfs/dbraw/zinc/11/09/26/181110926.db2.gz YZZUPLSWVGUKOX-UHFFFAOYSA-N 0 1 315.423 4.301 50 30 DIEAMN Clc1cc(Cl)c(N=NCc2ccncc2)c(Cl)c1 ZINC000005605220 181263037 /nfs/dbraw/zinc/26/30/37/181263037.db2.gz RNCOCKWSMNQPJZ-REZTVBANSA-N 0 1 300.576 4.488 50 30 DIEAMN CCc1n[nH]c(=S)n1N=Cc1cccc(Oc2ccccc2)c1 ZINC000005686831 181271978 /nfs/dbraw/zinc/27/19/78/181271978.db2.gz DXUIOKQBDVLDFU-LDADJPATSA-N 0 1 324.409 4.178 50 30 DIEAMN CCOc1ccc([C@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 ZINC000057446883 184038497 /nfs/dbraw/zinc/03/84/97/184038497.db2.gz GHBNROZCFAORAW-HXUWFJFHSA-N 0 1 324.399 4.433 50 30 DIEAMN CCOc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 ZINC000057446877 184038552 /nfs/dbraw/zinc/03/85/52/184038552.db2.gz GHBNROZCFAORAW-FQEVSTJZSA-N 0 1 324.399 4.433 50 30 DIEAMN O=C1c2cccc(Cl)c2O/C1=C\c1ccc(O)c(Cl)c1 ZINC000299738322 257256341 /nfs/dbraw/zinc/25/63/41/257256341.db2.gz VFISPKNVHRUARX-QPEQYQDCSA-N 0 1 307.132 4.315 50 30 DIEAMN C#CCN(Cc1nc(-c2ccc(C)o2)oc1C)C1CCCCC1 ZINC000023338255 518261659 /nfs/dbraw/zinc/26/16/59/518261659.db2.gz IRKUKWCOFNADLD-UHFFFAOYSA-N 0 1 312.413 4.319 50 30 DIEAMN C=CCn1cc(CN[C@H](C)c2ccccc2C(F)(F)F)c(C)n1 ZINC000055393407 519283486 /nfs/dbraw/zinc/28/34/86/519283486.db2.gz QIUGHHDFQBFJFN-CYBMUJFWSA-N 0 1 323.362 4.247 50 30 DIEAMN Cc1ccc(CN(C)[C@@H](C)C(=O)NCc2cccs2)cc1 ZINC000082049971 524397630 /nfs/dbraw/zinc/39/76/30/524397630.db2.gz FDODPNZHWAJIJR-AWEZNQCLSA-N 0 1 302.443 4.034 50 30 DIEAMN N#Cc1c(=O)[nH]c(-c2ccc(Cl)cc2)cc1-c1ccccc1 ZINC000013468535 563418144 /nfs/dbraw/zinc/41/81/44/563418144.db2.gz BBFVMZWAABSZOE-UHFFFAOYSA-N 0 1 306.752 4.234 50 30 DIEAMN C=CCN(Cc1cnc(-c2cccs2)[nH]1)Cc1ccccc1 ZINC000075109074 563860127 /nfs/dbraw/zinc/86/01/27/563860127.db2.gz NSAXQIAQZMQBEM-UHFFFAOYSA-N 0 1 309.438 4.326 50 30 DIEAMN C[C@@H](c1ccncc1)N(C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215141758 563925949 /nfs/dbraw/zinc/92/59/49/563925949.db2.gz JOFYUUVBLQTTNG-HNNXBMFYSA-N 0 1 317.392 4.406 50 30 DIEAMN C=CCOc1ccc2ccccc2c1CNCc1cccnc1 ZINC000002862400 568416590 /nfs/dbraw/zinc/41/65/90/568416590.db2.gz LOQLTORCRLACSH-UHFFFAOYSA-N 0 1 304.393 4.089 50 30 DIEAMN C#CCN(Cc1nc(-c2cccs2)oc1C)C1CCCCC1 ZINC000014972931 1045560737 /nfs/dbraw/zinc/56/07/37/1045560737.db2.gz OLVZMRBZWZCGFZ-UHFFFAOYSA-N 0 1 314.454 4.479 50 30 DIEAMN Cc1nc(/C=C\C(=O)c2cc3ccccc3o2)c2ccccn12 ZINC000098007447 1047117818 /nfs/dbraw/zinc/11/78/18/1047117818.db2.gz MKLMPVQMFMDUTR-KTKRTIGZSA-N 0 1 302.333 4.285 50 30 DIEAMN C=C(C)[C@@H]1CC=C(CN(C)Cc2cc(-c3ccncc3)no2)CC1 ZINC000952869517 1051122155 /nfs/dbraw/zinc/12/21/55/1051122155.db2.gz INVZBYRQKCDQPK-QGZVFWFLSA-N 0 1 323.440 4.471 50 30 DIEAMN C=CCn1cc(C=NNc2nc3ccccc3[nH]2)c2ccccc21 ZINC000003908688 181056476 /nfs/dbraw/zinc/05/64/76/181056476.db2.gz LOOSKDKKDKXVDK-UDWIEESQSA-N 0 1 315.380 4.150 50 30 DIEAMN CC(=NNc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000004474900 181112260 /nfs/dbraw/zinc/11/22/60/181112260.db2.gz PUUSUCIKMFPDJV-LICLKQGHSA-N 0 1 312.354 4.041 50 30 DIEAMN Cc1nc(-c2ccccc2)nc(NN=Cc2cccc(F)c2)c1C ZINC000004595694 181128853 /nfs/dbraw/zinc/12/88/53/181128853.db2.gz PSWKXLQBVRUBDN-CIAFOILYSA-N 0 1 320.371 4.346 50 30 DIEAMN C=C(C)[C@H]1CC=C(CN2CCN(c3ccccc3F)CC2)CC1 ZINC000004980693 181183828 /nfs/dbraw/zinc/18/38/28/181183828.db2.gz GZPDUQPUQOPPBP-SFHVURJKSA-N 0 1 314.448 4.250 50 30 DIEAMN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2ccccc2C)c1 ZINC000005981743 181303523 /nfs/dbraw/zinc/30/35/23/181303523.db2.gz SGNSXXKVXUUDCY-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN S=c1[nH]nc(-c2cccc(Cl)c2)n1N=Cc1ccccc1 ZINC000005998838 181304233 /nfs/dbraw/zinc/30/42/33/181304233.db2.gz DFMHMJKQFXHNSY-LICLKQGHSA-N 0 1 314.801 4.143 50 30 DIEAMN C#CCN(Cc1nc(-c2ccsc2)oc1C)C1CCCCC1 ZINC000020600679 182236348 /nfs/dbraw/zinc/23/63/48/182236348.db2.gz RCIJDOKGYCCQRB-UHFFFAOYSA-N 0 1 314.454 4.479 50 30 DIEAMN O=C(N[C@H]1CCCc2ccccc21)c1cc2[nH]cnc2cc1F ZINC000328592531 257264787 /nfs/dbraw/zinc/26/47/87/257264787.db2.gz BGOACSMQEHHGPG-HNNXBMFYSA-N 0 1 309.344 4.084 50 30 DIEAMN O=[N+]([O-])c1ccccc1NN=Cc1ccc(Cl)cc1Cl ZINC000013512843 563462255 /nfs/dbraw/zinc/46/22/55/563462255.db2.gz MOWIJNPRSWBZTF-PXNMLYILSA-N 0 1 310.140 4.348 50 30 DIEAMN C=CCn1cc(CN[C@H](CC(C)(C)C)c2cccnc2)c(C)n1 ZINC000055132792 563815935 /nfs/dbraw/zinc/81/59/35/563815935.db2.gz NZRGCUHDLYQCEW-GOSISDBHSA-N 0 1 312.461 4.040 50 30 DIEAMN N#Cc1c(=O)[nH]c2c(c1-c1ccccc1)CC/C2=C/c1ccccc1 ZINC000019864707 563923699 /nfs/dbraw/zinc/92/36/99/563923699.db2.gz ZLRVWVLOXXRPAL-LGMDPLHJSA-N 0 1 324.383 4.400 50 30 DIEAMN C[C@H](c1ccncc1)N(C)Cc1ccc(-c2ccccc2C#N)o1 ZINC000215141800 563925986 /nfs/dbraw/zinc/92/59/86/563925986.db2.gz JOFYUUVBLQTTNG-OAHLLOKOSA-N 0 1 317.392 4.406 50 30 DIEAMN CCCCOc1c(OC)cccc1-c1nc2ccc(C#N)cc2[nH]1 ZINC000055061168 563926085 /nfs/dbraw/zinc/92/60/85/563926085.db2.gz ZBLJMFGUUFGEQS-UHFFFAOYSA-N 0 1 321.380 4.289 50 30 DIEAMN N#Cc1cccc(CNCc2ccc(Oc3ccccc3)nc2)c1 ZINC000071850999 563959172 /nfs/dbraw/zinc/95/91/72/563959172.db2.gz OLJPLORBGWRSIA-UHFFFAOYSA-N 0 1 315.376 4.035 50 30 DIEAMN N#CC(C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000047365239 1041825359 /nfs/dbraw/zinc/82/53/59/1041825359.db2.gz COZCGGVINFWDTF-JTQLQIEISA-N 0 1 314.316 4.065 50 30 DIEAMN COc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000254594972 1049882742 /nfs/dbraw/zinc/88/27/42/1049882742.db2.gz YENPQFUBRXFMGB-UHFFFAOYSA-N 0 1 316.364 4.171 50 30 DIEAMN Brc1ccc(/C=N/[C@@H]2C[C@@H]2c2ccccc2)cc1 ZINC000003882989 181052296 /nfs/dbraw/zinc/05/22/96/181052296.db2.gz QBVGILJFRIOZBX-JDPRVQSZSA-N 0 1 300.199 4.424 50 30 DIEAMN Clc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)c(Cl)c1 ZINC000003909441 181057385 /nfs/dbraw/zinc/05/73/85/181057385.db2.gz KOPHGXJBYXKGSV-CAOOACKPSA-N 0 1 305.168 4.316 50 30 DIEAMN Clc1cc(Cl)c(N=NCc2ccccn2)c(Cl)c1 ZINC000004738309 181144657 /nfs/dbraw/zinc/14/46/57/181144657.db2.gz GYOHUZQKXBXXJC-REZTVBANSA-N 0 1 300.576 4.488 50 30 DIEAMN Cc1cc(NN=Cc2ccccc2F)nc(-c2ccccc2)n1 ZINC000004947391 181177779 /nfs/dbraw/zinc/17/77/79/181177779.db2.gz SXGFZYKVXVXMBZ-UDWIEESQSA-N 0 1 306.344 4.037 50 30 DIEAMN Cc1nc(-c2ccccc2)nc(NN=Cc2ccc(F)cc2)c1C ZINC000004947150 181177846 /nfs/dbraw/zinc/17/78/46/181177846.db2.gz MEKMHVMXGLNDDM-CIAFOILYSA-N 0 1 320.371 4.346 50 30 DIEAMN Clc1cc(Cl)c(N=NCc2cccnc2)c(Cl)c1 ZINC000005010060 181190554 /nfs/dbraw/zinc/19/05/54/181190554.db2.gz LKJHTHHRSFMKMJ-REZTVBANSA-N 0 1 300.576 4.488 50 30 DIEAMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/C(C)C)cc1 ZINC000005582699 181260542 /nfs/dbraw/zinc/26/05/42/181260542.db2.gz MWRFEZCPXDJNQO-LDADJPATSA-N 0 1 316.426 4.154 50 30 DIEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2C)cc1 ZINC000006556824 181354034 /nfs/dbraw/zinc/35/40/34/181354034.db2.gz FCVVOQKNBJWYDN-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN C=C(C)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 ZINC000015859798 182021734 /nfs/dbraw/zinc/02/17/34/182021734.db2.gz BRRMUIFJJZGWKT-UHFFFAOYSA-N 0 1 317.801 4.042 50 30 DIEAMN CCCc1nc2c(c3[nH]c4ccccc4c31)C(=NN)CC(C)(C)C2 ZINC000017887965 182087793 /nfs/dbraw/zinc/08/77/93/182087793.db2.gz GBXARMBMIYCVNJ-LFVJCYFKSA-N 0 1 320.440 4.304 50 30 biogenic DIEAMN Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2[nH]cnc2c1 ZINC000018060894 182091128 /nfs/dbraw/zinc/09/11/28/182091128.db2.gz ZILWZWGDYXPVHY-UBKPWBPPSA-N 0 1 306.152 4.326 50 30 DIEAMN C=CCc1ccc(OCc2nc3ccc(F)cc3[nH]2)c(OC)c1 ZINC000021658813 519140530 /nfs/dbraw/zinc/14/05/30/519140530.db2.gz WPUMKWLZRHTELJ-UHFFFAOYSA-N 0 1 312.344 4.018 50 30 biogenic DIEAMN COc1ccc(/C=C\C(=O)c2ccc3ccccc3c2O)cc1 ZINC000033248683 523436048 /nfs/dbraw/zinc/43/60/48/523436048.db2.gz FCQCOOZSDMTDDH-JYRVWZFOSA-N 0 1 304.345 4.450 50 30 biogenic DIEAMN CCCCCCCC1SC(=NN=Cc2cccs2)NC1=O ZINC000252601702 563610822 /nfs/dbraw/zinc/61/08/22/563610822.db2.gz FBPACMQMRSRUCU-ZDUSSCGKSA-N 0 1 323.487 4.030 50 30 DIEAMN O=[N+]([O-])c1ccccc1NN=Cc1cccc(Cl)c1Cl ZINC000252463055 563915270 /nfs/dbraw/zinc/91/52/70/563915270.db2.gz YMLBWRRWZMMPBR-UHFFFAOYSA-N 0 1 310.140 4.348 50 30 DIEAMN CC(=O)Nc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000015011836 563405316 /nfs/dbraw/zinc/40/53/16/563405316.db2.gz JDVVJYSOPAYZFZ-RGVLZGJSSA-N 0 1 324.409 4.091 50 30 DIEAMN CC(=O)Nc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000015011836 563405320 /nfs/dbraw/zinc/40/53/20/563405320.db2.gz JDVVJYSOPAYZFZ-RGVLZGJSSA-N 0 1 324.409 4.091 50 30 DIEAMN C=CCc1ccccc1OCc1nc2ccc(OCC)cc2[nH]1 ZINC000033327167 563521898 /nfs/dbraw/zinc/52/18/98/563521898.db2.gz ANYSYMDYJFKGQU-UHFFFAOYSA-N 0 1 308.381 4.269 50 30 DIEAMN CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N ZINC000068754798 563567807 /nfs/dbraw/zinc/56/78/07/563567807.db2.gz ILVLJCGHSKGWIU-UHFFFAOYSA-N 0 1 311.193 4.355 50 30 DIEAMN CC(=NNc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000252624778 563610807 /nfs/dbraw/zinc/61/08/07/563610807.db2.gz PUUSUCIKMFPDJV-UHFFFAOYSA-N 0 1 312.354 4.041 50 30 DIEAMN S=c1[nH]nc(-c2ccco2)n1N=Cc1cccc2ccccc12 ZINC000001304971 563705714 /nfs/dbraw/zinc/70/57/14/563705714.db2.gz XOGORQHFLNTOLI-WOJGMQOQSA-N 0 1 320.377 4.236 50 30 DIEAMN C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000000183227 563840435 /nfs/dbraw/zinc/84/04/35/563840435.db2.gz SCYNBQAZICUPFO-SFHVURJKSA-N 0 1 314.448 4.250 50 30 DIEAMN CC(=O)Nc1ccc(N=Cc2cc(Cl)cc(Cl)c2O)cc1 ZINC000252462255 563915290 /nfs/dbraw/zinc/91/52/90/563915290.db2.gz RATQMDBHQOHFMZ-UHFFFAOYSA-N 0 1 323.179 4.408 50 30 DIEAMN CC(C)Oc1cccc(/C=C\C(=O)c2cc(F)ccc2O)c1 ZINC000035198067 1043807207 /nfs/dbraw/zinc/80/72/07/1043807207.db2.gz UPQWEJQDHANICJ-VURMDHGXSA-N 0 1 300.329 4.215 50 30 DIEAMN C[C@@H](N[C@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024515 1044077570 /nfs/dbraw/zinc/07/75/70/1044077570.db2.gz GWXVKCNXQBCRES-VXGBXAGGSA-N 0 1 301.340 4.303 50 30 DIEAMN FC(F)(F)c1cccc(C=NNc2nc3ccccc3o2)c1 ZINC000005555085 1044127389 /nfs/dbraw/zinc/12/73/89/1044127389.db2.gz HSTJLXPEVRUMNA-UHFFFAOYSA-N 0 1 305.259 4.293 50 30 DIEAMN FC(F)Oc1ccccc1C=NNc1nc2ccccc2s1 ZINC000254817339 1047246551 /nfs/dbraw/zinc/24/65/51/1047246551.db2.gz UARUTIQHKXGTMB-UHFFFAOYSA-N 0 1 319.336 4.344 50 30 DIEAMN Cc1oc(-c2ccccc2)nc1-c1nc2ccc(C#N)cc2[nH]1 ZINC000067786389 1047271701 /nfs/dbraw/zinc/27/17/01/1047271701.db2.gz LELZUVCTKOPJQV-UHFFFAOYSA-N 0 1 300.321 4.065 50 30 DIEAMN C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(C)c2)oc1C ZINC000011842248 1056756554 /nfs/dbraw/zinc/75/65/54/1056756554.db2.gz GNPSAHQTKMBGFU-UHFFFAOYSA-N 0 1 314.429 4.365 50 30 DIEAMN COc1ccc2ccccc2c1C=NNc1cccc(Cl)n1 ZINC000004591723 181128191 /nfs/dbraw/zinc/12/81/91/181128191.db2.gz WVXAVBGEBFUBDF-YBFXNURJSA-N 0 1 311.772 4.343 50 30 DIEAMN Cc1nc(NN=Cc2ccccc2F)cc(-c2ccccc2)n1 ZINC000004595548 181129040 /nfs/dbraw/zinc/12/90/40/181129040.db2.gz SJBXRYLHXOUWKG-UDWIEESQSA-N 0 1 306.344 4.037 50 30 DIEAMN N#Cc1c(=O)[nH]c(-c2ccccc2)cc1-c1ccc(Cl)cc1 ZINC000004637572 181130798 /nfs/dbraw/zinc/13/07/98/181130798.db2.gz QPNQIDPPOCGIMX-UHFFFAOYSA-N 0 1 306.752 4.234 50 30 DIEAMN C=CCOc1ccccc1C=NNc1nc2ccccc2s1 ZINC000004680547 181135706 /nfs/dbraw/zinc/13/57/06/181135706.db2.gz QGPMMWJQEBGRAB-LDADJPATSA-N 0 1 309.394 4.307 50 30 DIEAMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)cc1 ZINC000005908600 181295222 /nfs/dbraw/zinc/29/52/22/181295222.db2.gz WFMVHOMLPWFORF-XDHOZWIPSA-N 0 1 322.437 4.361 50 30 DIEAMN Cc1ccc(-c2cc(-c3ccccc3C)[nH]c(=O)c2C#N)cc1 ZINC000066089571 184388712 /nfs/dbraw/zinc/38/87/12/184388712.db2.gz PVNYSOIAYWHLRR-UHFFFAOYSA-N 0 1 300.361 4.197 50 30 DIEAMN C=CCn1cc(CN(C/C=C/c2ccccc2)C2CC2)c(C)n1 ZINC000055166346 256537208 /nfs/dbraw/zinc/53/72/08/256537208.db2.gz HRDXRLOYGLJNOC-JXMROGBWSA-N 0 1 307.441 4.055 50 30 DIEAMN C#CC[C@@H]1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C ZINC000100916770 256566715 /nfs/dbraw/zinc/56/67/15/256566715.db2.gz PUWMBSOKFMRYHE-VIFPVBQESA-N 0 1 315.587 4.009 50 30 DIEAMN C#CCc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000100916770 256566719 /nfs/dbraw/zinc/56/67/19/256566719.db2.gz PUWMBSOKFMRYHE-VIFPVBQESA-N 0 1 315.587 4.009 50 30 DIEAMN CCCCc1n[nH]c(=S)n1N=CC(C)=Cc1ccccc1 ZINC000005850362 257234004 /nfs/dbraw/zinc/23/40/04/257234004.db2.gz ZJLKAAOCLAMSRB-RTNVFWHRSA-N 0 1 300.431 4.221 50 30 DIEAMN Cc1cccc(-c2n[nH]c(=S)n2N=CC=Cc2ccco2)c1 ZINC000006174174 257242837 /nfs/dbraw/zinc/24/28/37/257242837.db2.gz SMHCSGLVTMZKIE-JDKJHHCNSA-N 0 1 310.382 4.056 50 30 DIEAMN C=CCc1ccc(OCc2nc3ccc(C)cc3[nH]2)c(OC)c1 ZINC000016903881 519141601 /nfs/dbraw/zinc/14/16/01/519141601.db2.gz YZDORTLKHUWKTD-UHFFFAOYSA-N 0 1 308.381 4.187 50 30 biogenic DIEAMN Fc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000009109425 563352087 /nfs/dbraw/zinc/35/20/87/563352087.db2.gz UKCFOMQAMHSBGE-LICLKQGHSA-N 0 1 304.394 4.010 50 30 DIEAMN N#CC(C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012562565 563370424 /nfs/dbraw/zinc/37/04/24/563370424.db2.gz NBGDZCDUNGRROS-OAHLLOKOSA-N 0 1 312.328 4.471 50 30 DIEAMN N#C[C@@H](C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012562565 563370427 /nfs/dbraw/zinc/37/04/27/563370427.db2.gz NBGDZCDUNGRROS-OAHLLOKOSA-N 0 1 312.328 4.471 50 30 DIEAMN N#CC(C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012494077 563370935 /nfs/dbraw/zinc/37/09/35/563370935.db2.gz NBGDZCDUNGRROS-HNNXBMFYSA-N 0 1 312.328 4.471 50 30 DIEAMN N#C[C@H](C(=O)c1cc2ccccc2o1)c1ccc2ccccc2n1 ZINC000012494077 563370937 /nfs/dbraw/zinc/37/09/37/563370937.db2.gz NBGDZCDUNGRROS-HNNXBMFYSA-N 0 1 312.328 4.471 50 30 DIEAMN CCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000000089137 563527639 /nfs/dbraw/zinc/52/76/39/563527639.db2.gz GQHLCWOKBXGFQQ-UHFFFAOYSA-N 0 1 300.361 4.143 50 30 DIEAMN CC(C)c1nc2ccc(NC(=O)c3ccc(N=[N+]=[N-])nc3)cc2[nH]1 ZINC000108514718 563688459 /nfs/dbraw/zinc/68/84/59/563688459.db2.gz BFGIHPRTFRTEKY-UHFFFAOYSA-N 0 1 321.344 4.275 50 30 DIEAMN C=C(C)[C@@H]1CC=C(CN2CCN(c3ccccc3F)CC2)CC1 ZINC000000278060 563840736 /nfs/dbraw/zinc/84/07/36/563840736.db2.gz GZPDUQPUQOPPBP-GOSISDBHSA-N 0 1 314.448 4.250 50 30 DIEAMN CN(C)C=Nc1c2c(nc3ccccc31)N(c1ccccc1)CC2 ZINC000252618397 563918140 /nfs/dbraw/zinc/91/81/40/563918140.db2.gz LFWFKQGCHMIEEQ-UHFFFAOYSA-N 0 1 316.408 4.150 50 30 DIEAMN CN(C)Cc1c(C#N)c(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000000406363 563926898 /nfs/dbraw/zinc/92/68/98/563926898.db2.gz GHIUCTMWEUDESL-UHFFFAOYSA-N 0 1 301.393 4.282 50 30 DIEAMN C=CCOc1ccccc1CN1CCCC[C@H]1c1cccnc1 ZINC000002907876 1038765137 /nfs/dbraw/zinc/76/51/37/1038765137.db2.gz CCLKIQJKLZBBTM-IBGZPJMESA-N 0 1 308.425 4.374 50 30 DIEAMN CC(C)CCOc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000254868219 1047262301 /nfs/dbraw/zinc/26/23/01/1047262301.db2.gz QIPORCHSDKNGSK-UHFFFAOYSA-N 0 1 322.412 4.434 50 30 DIEAMN FC(F)(F)c1cccc(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000003909410 181057322 /nfs/dbraw/zinc/05/73/22/181057322.db2.gz HJJNYMFYCLBSGB-DJKKODMXSA-N 0 1 304.275 4.028 50 30 DIEAMN CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O ZINC000003925823 181058051 /nfs/dbraw/zinc/05/80/51/181058051.db2.gz DUWPGRAKHMEPCM-IZZDOVSWSA-N 0 1 324.376 4.208 50 30 biogenic,in-vitro DIEAMN COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1 ZINC000004136103 181077241 /nfs/dbraw/zinc/07/72/41/181077241.db2.gz FCQCOOZSDMTDDH-MDWZMJQESA-N 0 1 304.345 4.450 50 30 biogenic DIEAMN Clc1ccc(C=NNc2ncnc3ccccc32)c(Cl)c1 ZINC000004536918 181120730 /nfs/dbraw/zinc/12/07/30/181120730.db2.gz MQHPTIUCLZYUKA-DNTJNYDQSA-N 0 1 317.179 4.383 50 30 DIEAMN Clc1cccc(N=NCc2c(Cl)cccc2Cl)n1 ZINC000004546135 181123158 /nfs/dbraw/zinc/12/31/58/181123158.db2.gz DMYMQTVZYCYEIS-FRKPEAEDSA-N 0 1 300.576 4.488 50 30 DIEAMN COc1ccc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000004646474 181131280 /nfs/dbraw/zinc/13/12/80/181131280.db2.gz AVLRVQOGAKOOOB-RQZCQDPDSA-N 0 1 317.801 4.404 50 30 DIEAMN CC1(C)CC(=O)C=C(Nc2cc(-c3ccc(Cl)cc3)[nH]n2)C1 ZINC000004943453 181176808 /nfs/dbraw/zinc/17/68/08/181176808.db2.gz CSTMHGAFNQSSSW-UHFFFAOYSA-N 0 1 315.804 4.415 50 30 DIEAMN N#Cc1c2c(sc1/N=C/N1CCCCCC1)CCCCC2 ZINC000000450662 563256218 /nfs/dbraw/zinc/25/62/18/563256218.db2.gz AHSLLYHWIIGSFA-CPNJWEJPSA-N 0 1 301.459 4.424 50 30 DIEAMN Fc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001303447 563281190 /nfs/dbraw/zinc/28/11/90/563281190.db2.gz YGHQGDUYWURLFC-LICLKQGHSA-N 0 1 304.394 4.010 50 30 DIEAMN C=CCc1ccccc1O[C@H](C)c1nc2ccc(OC)cc2[nH]1 ZINC000033004183 563461306 /nfs/dbraw/zinc/46/13/06/563461306.db2.gz WQLPVZFTBDIGQF-CYBMUJFWSA-N 0 1 308.381 4.440 50 30 DIEAMN CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 ZINC000031162805 563851156 /nfs/dbraw/zinc/85/11/56/563851156.db2.gz VVSZRCIUFBADJQ-BJMVGYQFSA-N 0 1 324.376 4.339 50 30 biogenic,in-vitro DIEAMN CCCCCCCC1SC(=NN=Cc2cccs2)NC1=O ZINC000252601701 563917440 /nfs/dbraw/zinc/91/74/40/563917440.db2.gz FBPACMQMRSRUCU-CYBMUJFWSA-N 0 1 323.487 4.030 50 30 DIEAMN COc1cccc2cc([C@@H](C)NCc3cccc(C#N)c3)oc21 ZINC000028925952 563940944 /nfs/dbraw/zinc/94/09/44/563940944.db2.gz QQASWBZQSFIPGB-CYBMUJFWSA-N 0 1 306.365 4.164 50 30 DIEAMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccsc1 ZINC000254867302 1042481706 /nfs/dbraw/zinc/48/17/06/1042481706.db2.gz DYWZYMORMOOCFJ-UHFFFAOYSA-N 0 1 315.276 4.121 50 30 DIEAMN CN(CCCOc1ccccc1Cl)Cc1ccccc1C#N ZINC001529151756 1058626736 /nfs/dbraw/zinc/62/67/36/1058626736.db2.gz LZXSZJNSNSVEHQ-UHFFFAOYSA-N 0 1 314.816 4.113 50 30 DIEAMN COc1cc(CN=Nc2nc3cc(C)ccc3cc2C)ccc1O ZINC000004750891 181148308 /nfs/dbraw/zinc/14/83/08/181148308.db2.gz ZUJVTMRXKYSJNU-RGVLZGJSSA-N 0 1 321.380 4.012 50 30 DIEAMN O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1Cl ZINC000015923900 182024554 /nfs/dbraw/zinc/02/45/54/182024554.db2.gz WWFGIHVYRFFJLK-LZYBPNLTSA-N 0 1 322.773 4.349 50 30 DIEAMN Cc1ccc2nc(SC=CC(=O)c3ccc(F)cc3)[nH]c2c1 ZINC000019944756 182168736 /nfs/dbraw/zinc/16/87/36/182168736.db2.gz XGSKRLDYDQEMSI-CMDGGOBGSA-N 0 1 312.369 4.499 50 30 DIEAMN C=CCNCc1cc(Cl)ccc1OCc1ccccc1F ZINC000006855866 518952047 /nfs/dbraw/zinc/95/20/47/518952047.db2.gz GCNOTPQCTMORGF-UHFFFAOYSA-N 0 1 305.780 4.334 50 30 DIEAMN CCc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001245484 563279841 /nfs/dbraw/zinc/27/98/41/563279841.db2.gz RRCXQACXKILERL-LDADJPATSA-N 0 1 314.458 4.433 50 30 DIEAMN CCCCCCCC1S/C(=N/N=C/c2cccs2)NC1=O ZINC000008387028 563346796 /nfs/dbraw/zinc/34/67/96/563346796.db2.gz FBPACMQMRSRUCU-KWWJGWKXSA-N 0 1 323.487 4.030 50 30 DIEAMN CN(Cc1cn2ccccc2c1C#N)[C@@H]1CCCc2ccccc21 ZINC000032888248 563407733 /nfs/dbraw/zinc/40/77/33/563407733.db2.gz PPBJZZIYDQVANR-HXUWFJFHSA-N 0 1 315.420 4.320 50 30 DIEAMN N#Cc1c(N=CCC(=O)c2ccccc2)sc2c1CCCC2 ZINC000105390831 563676665 /nfs/dbraw/zinc/67/66/65/563676665.db2.gz CTSHCOPXMIVHSC-KHPPLWFESA-N 0 1 308.406 4.307 50 30 DIEAMN N#CC(C(=O)c1sc2ccccc2c1Cl)c1ccccn1 ZINC000001294430 563810879 /nfs/dbraw/zinc/81/08/79/563810879.db2.gz HPGRTSPGIYEHTG-NSHDSACASA-N 0 1 312.781 4.440 50 30 DIEAMN N#C[C@H](C(=O)c1sc2ccccc2c1Cl)c1ccccn1 ZINC000001294430 563810882 /nfs/dbraw/zinc/81/08/82/563810882.db2.gz HPGRTSPGIYEHTG-NSHDSACASA-N 0 1 312.781 4.440 50 30 DIEAMN C=CCn1cc(CN[C@@H](CC(C)(C)C)c2cccnc2)c(C)n1 ZINC000055132789 563815993 /nfs/dbraw/zinc/81/59/93/563815993.db2.gz NZRGCUHDLYQCEW-SFHVURJKSA-N 0 1 312.461 4.040 50 30 DIEAMN C=CCn1c(=O)c2c(-c3ccc(C)cc3)csc2[nH]c1=S ZINC000000938976 563841156 /nfs/dbraw/zinc/84/11/56/563841156.db2.gz GQYVIKWQWHCEKG-UHFFFAOYSA-N 0 1 314.435 4.282 50 30 DIEAMN O=C(/C=C/c1ccc(Br)cc1)c1ccccc1O ZINC000004280789 181092409 /nfs/dbraw/zinc/09/24/09/181092409.db2.gz RBCJPKVEKWAARH-JXMROGBWSA-N 0 1 303.155 4.051 50 30 biogenic,in-vitro DIEAMN CCOc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1 ZINC000005267459 181224601 /nfs/dbraw/zinc/22/46/01/181224601.db2.gz GUMKUJRANQWHRY-UHFFFAOYSA-N 0 1 309.394 4.126 50 30 DIEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)cc1 ZINC000005968169 181302038 /nfs/dbraw/zinc/30/20/38/181302038.db2.gz KDDRXBIUDMUQCA-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN N#Cc1c(=O)[nH]c2c(c1-c1cccs1)CSc1ccccc1-2 ZINC000017173028 182078351 /nfs/dbraw/zinc/07/83/51/182078351.db2.gz DSEPHKVDMALQNQ-UHFFFAOYSA-N 0 1 322.414 4.248 50 30 DIEAMN C[C@@H](c1cccs1)N(C)Cc1ccc(C#CC(C)(C)O)s1 ZINC000065419469 184341257 /nfs/dbraw/zinc/34/12/57/184341257.db2.gz LBKBEUHNUWOIOE-ZDUSSCGKSA-N 0 1 319.495 4.125 50 30 DIEAMN Cc1csc(C(C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000121301269 334343984 /nfs/dbraw/zinc/34/39/84/334343984.db2.gz GDNUDXCTBLOKBI-SNVBAGLBSA-N 0 1 304.440 4.301 50 30 DIEAMN Cc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001300322 563280650 /nfs/dbraw/zinc/28/06/50/563280650.db2.gz LASITQBYGMVJNV-GZTJUZNOSA-N 0 1 300.431 4.179 50 30 DIEAMN CC(C)(C)c1cc(N=CCC(=O)c2ccc(Cl)cc2)no1 ZINC000005613735 563330552 /nfs/dbraw/zinc/33/05/52/563330552.db2.gz RTPFXBXNGVVZEL-CMDGGOBGSA-N 0 1 304.777 4.434 50 30 DIEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)COCO2 ZINC000000067743 563212753 /nfs/dbraw/zinc/21/27/53/563212753.db2.gz VDRJYIIXTNQGDZ-NGYBGAFCSA-N 0 1 324.163 4.316 50 30 DIEAMN CCN(CC)c1ccc(C=Nc2ccc3nc(C)[nH]c3c2)cc1 ZINC000000494165 563263647 /nfs/dbraw/zinc/26/36/47/563263647.db2.gz UZLLTMVWECZZJA-DEDYPNTBSA-N 0 1 306.413 4.468 50 30 DIEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001305691 563281135 /nfs/dbraw/zinc/28/11/35/563281135.db2.gz IRDCPVRMRJMJII-GZTJUZNOSA-N 0 1 300.431 4.179 50 30 DIEAMN CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O ZINC000002575028 563309700 /nfs/dbraw/zinc/30/97/00/563309700.db2.gz VMEGFMNVSYVVOM-UHFFFAOYSA-N 0 1 322.445 4.490 50 30 in-vivo DIEAMN O=C(CC(=O)C1CC1)c1cccc(OCc2ccc(F)cc2)c1 ZINC000100469422 563550991 /nfs/dbraw/zinc/55/09/91/563550991.db2.gz HKSYHMSMBRXMFB-WQRHYEAKSA-N 0 1 312.340 4.439 50 30 DIEAMN Oc1c(Cl)cc(Cl)cc1C=Nc1ccc2n[nH]cc2c1 ZINC000000298435 563586654 /nfs/dbraw/zinc/58/66/54/563586654.db2.gz FFPXHFXSGTUHLH-UBKPWBPPSA-N 0 1 306.152 4.326 50 30 DIEAMN CCc1nc(SCc2nc3ccc(C)cc3[nH]2)c(C#N)cc1C ZINC000000377817 563591358 /nfs/dbraw/zinc/59/13/58/563591358.db2.gz JCZMUVXWDIHWSQ-UHFFFAOYSA-N 0 1 322.437 4.301 50 30 DIEAMN C=CCc1cc(C[N@@H+](C)[C@H](C)c2cccnc2)ccc1OCC ZINC000055072876 563816207 /nfs/dbraw/zinc/81/62/07/563816207.db2.gz XFWHUMQNFNXFFE-MRXNPFEDSA-N 0 1 310.441 4.402 50 30 DIEAMN C=CCc1cc(CN(C)[C@H](C)c2cccnc2)ccc1OCC ZINC000055072876 563816209 /nfs/dbraw/zinc/81/62/09/563816209.db2.gz XFWHUMQNFNXFFE-MRXNPFEDSA-N 0 1 310.441 4.402 50 30 DIEAMN C#CC[C@H]1C(=O)N(c2c(Cl)cc(Cl)cc2Cl)N=C1C ZINC000001391374 563816788 /nfs/dbraw/zinc/81/67/88/563816788.db2.gz PUWMBSOKFMRYHE-SECBINFHSA-N 0 1 315.587 4.009 50 30 DIEAMN C#CCc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O ZINC000001391374 563816790 /nfs/dbraw/zinc/81/67/90/563816790.db2.gz PUWMBSOKFMRYHE-SECBINFHSA-N 0 1 315.587 4.009 50 30 DIEAMN CCC(C)(CC)[C@](O)(C#CCN1CCCCC1)c1ccccc1 ZINC000001234572 563841079 /nfs/dbraw/zinc/84/10/79/563841079.db2.gz HAYDGIUXIOEORS-NRFANRHFSA-N 0 1 313.485 4.190 50 30 DIEAMN COc1ccc(CC/N=C/c2ccc(Cl)cc2)cc1OC ZINC000016997834 563848140 /nfs/dbraw/zinc/84/81/40/563848140.db2.gz UABUEEHVUFGZBY-XDHOZWIPSA-N 0 1 303.789 4.019 50 30 DIEAMN CCCSc1ccccc1N1CCN(CCCCC#N)CC1 ZINC000096026694 563935172 /nfs/dbraw/zinc/93/51/72/563935172.db2.gz HRLNLISAUOYATA-UHFFFAOYSA-N 0 1 317.502 4.005 50 30 DIEAMN C[C@@H](N[C@@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024513 1044077070 /nfs/dbraw/zinc/07/70/70/1044077070.db2.gz GWXVKCNXQBCRES-NWDGAFQWSA-N 0 1 301.340 4.303 50 30 DIEAMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1cccc(C(F)(F)F)c1 ZINC000254402545 1047204191 /nfs/dbraw/zinc/20/41/91/1047204191.db2.gz FIXHZQUTKIQZDV-UHFFFAOYSA-N 0 1 318.302 4.418 50 30 DIEAMN Cn1c2ccccc2[nH]c1=NN=C1CCCCc2ccccc21 ZINC000254797203 1047244370 /nfs/dbraw/zinc/24/43/70/1047244370.db2.gz CIRWSHKOHGSLQC-UHFFFAOYSA-N 0 1 304.397 4.116 50 30 DIEAMN CCOc1ccc2nc(SCc3ccc(C#N)cc3)[nH]c2c1 ZINC000004830351 181158582 /nfs/dbraw/zinc/15/85/82/181158582.db2.gz QODQVMRXZPZAED-UHFFFAOYSA-N 0 1 309.394 4.126 50 30 DIEAMN Cc1ccc2nc(SC=CC(=O)c3ccc(F)cc3)[nH]c2c1 ZINC000005634923 181266929 /nfs/dbraw/zinc/26/69/29/181266929.db2.gz XGSKRLDYDQEMSI-HJWRWDBZSA-N 0 1 312.369 4.499 50 30 DIEAMN O=[N+]([O-])c1ccc(N=NCc2cccs2)c(C(F)(F)F)c1 ZINC000005945295 181299038 /nfs/dbraw/zinc/29/90/38/181299038.db2.gz IHYSNQFOKAVZSF-FRKPEAEDSA-N 0 1 315.276 4.121 50 30 DIEAMN CCc1ccc(-c2n[nH]c(SCc3ccc(C#N)cc3)n2)cc1 ZINC000006586875 181357906 /nfs/dbraw/zinc/35/79/06/181357906.db2.gz BJNGMFNSYCSDGP-UHFFFAOYSA-N 0 1 320.421 4.198 50 30 DIEAMN CSC(=Nc1ccccc1)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000015923317 182024417 /nfs/dbraw/zinc/02/44/17/182024417.db2.gz LFJIDCKLUSEENH-HDRCJFCASA-N 0 1 306.394 4.263 50 30 DIEAMN Clc1ccc(Cl)c(-c2ccc(C=Nc3nnc[nH]3)o2)c1 ZINC000018066019 182091464 /nfs/dbraw/zinc/09/14/64/182091464.db2.gz KTELCJHOASDSAF-OMCISZLKSA-N 0 1 307.140 4.122 50 30 DIEAMN C=CC[C@H](NCc1ccccc1)c1ccc(Br)o1 ZINC000004832343 519118650 /nfs/dbraw/zinc/11/86/50/519118650.db2.gz CDTDMQXDJXKYOX-ZDUSSCGKSA-N 0 1 306.203 4.449 50 30 DIEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1 ZINC000001241985 563280313 /nfs/dbraw/zinc/28/03/13/563280313.db2.gz JPVYOZLLRQKPTQ-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN CCC(=NNc1cccc2cccnc21)c1ccc(OC)cc1 ZINC000015188198 563407772 /nfs/dbraw/zinc/40/77/72/563407772.db2.gz AOFOCZHYZOVWMZ-HEHNFIMWSA-N 0 1 305.381 4.470 50 30 DIEAMN Cc1nc(-c2ccccc2)[nH]c1C(=O)C=Cc1ccc(C#N)cc1 ZINC000048276016 563695026 /nfs/dbraw/zinc/69/50/26/563695026.db2.gz QRRSOJKZAJAOAI-VAWYXSNFSA-N 0 1 313.360 4.153 50 30 DIEAMN Cn1c(-c2ccc(Cl)cc2)cnc1NCc1ccc(C#N)cc1 ZINC000000819084 563720600 /nfs/dbraw/zinc/72/06/00/563720600.db2.gz ZIEYTMSQJSWWAF-UHFFFAOYSA-N 0 1 322.799 4.224 50 30 DIEAMN CN(Cc1ccco1)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000012777931 563829850 /nfs/dbraw/zinc/82/98/50/563829850.db2.gz ZMYODMMNLFOYBB-UHFFFAOYSA-N 0 1 302.377 4.450 50 30 DIEAMN Cc1nc(-c2ccccc2)[nH]c1C(=O)C=Cc1ccc(C#N)cc1 ZINC000096305612 563936332 /nfs/dbraw/zinc/93/63/32/563936332.db2.gz QRRSOJKZAJAOAI-QXMHVHEDSA-N 0 1 313.360 4.153 50 30 DIEAMN C[C@H](N[C@@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 ZINC000595024514 1044077710 /nfs/dbraw/zinc/07/77/10/1044077710.db2.gz GWXVKCNXQBCRES-RYUDHWBXSA-N 0 1 301.340 4.303 50 30 DIEAMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1CC(C)C ZINC000254518321 1049785064 /nfs/dbraw/zinc/78/50/64/1049785064.db2.gz ADCRUGPVXQFBCV-UHFFFAOYSA-N 0 1 309.417 4.083 50 30 DIEAMN Cc1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)c(C)n1CC(C)C ZINC000254518321 1049785088 /nfs/dbraw/zinc/78/50/88/1049785088.db2.gz ADCRUGPVXQFBCV-UHFFFAOYSA-N 0 1 309.417 4.083 50 30 DIEAMN Oc1ccc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000004991235 181185929 /nfs/dbraw/zinc/18/59/29/181185929.db2.gz KFZHXJWTUXWXRM-LZYBPNLTSA-N 0 1 303.774 4.101 50 30 DIEAMN Clc1cccc(Cl)c1C=NNc1nc2ccccc2[nH]1 ZINC000005023850 181192709 /nfs/dbraw/zinc/19/27/09/181192709.db2.gz BYQTVGAFNBZWGV-CAOOACKPSA-N 0 1 305.168 4.316 50 30 DIEAMN CCC(NN(Cc1ccccc1)c1ccccc1)=C1CCOC1=O ZINC000005231254 181218889 /nfs/dbraw/zinc/21/88/89/181218889.db2.gz HYLWNDNRGRUURF-LDSGZGKSSA-N 0 1 322.408 4.022 50 30 DIEAMN CCC(NN(Cc1ccccc1)c1ccccc1)=C1CCOC1=O ZINC000005231256 181219064 /nfs/dbraw/zinc/21/90/64/181219064.db2.gz HYLWNDNRGRUURF-BWVDKLOVSA-N 0 1 322.408 4.022 50 30 DIEAMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000006519622 181348582 /nfs/dbraw/zinc/34/85/82/181348582.db2.gz OIFSSVFEOYXIIW-LDADJPATSA-N 0 1 308.410 4.052 50 30 DIEAMN N#CC(C(=O)c1sccc1-c1ccc(F)cc1)c1ccccn1 ZINC000058265631 184095660 /nfs/dbraw/zinc/09/56/60/184095660.db2.gz QUDMKCPOHHYJIU-HNNXBMFYSA-N 0 1 322.364 4.439 50 30 DIEAMN Cc1ccc(CN(C)[C@H](C)C(=O)NCc2cccs2)cc1 ZINC000082049973 524401261 /nfs/dbraw/zinc/40/12/61/524401261.db2.gz FDODPNZHWAJIJR-CQSZACIVSA-N 0 1 302.443 4.034 50 30 DIEAMN Cc1nc(/C=C/C(=O)c2cc3ccccc3o2)c2ccccn12 ZINC000032922424 526628246 /nfs/dbraw/zinc/62/82/46/526628246.db2.gz MKLMPVQMFMDUTR-MDZDMXLPSA-N 0 1 302.333 4.285 50 30 DIEAMN COc1ccc(C/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000000145111 563223808 /nfs/dbraw/zinc/22/38/08/563223808.db2.gz MLNWBYMLDBYZHG-GIJQJNRQSA-N 0 1 310.180 4.327 50 30 DIEAMN Cc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000001305013 563280644 /nfs/dbraw/zinc/28/06/44/563280644.db2.gz DAPSMTPLCBHDKU-GZTJUZNOSA-N 0 1 300.431 4.179 50 30 DIEAMN CCCCCCCC1S/C(=N\N=C\c2cccs2)NC1=O ZINC000002054430 563298862 /nfs/dbraw/zinc/29/88/62/563298862.db2.gz FBPACMQMRSRUCU-XDUBLRSXSA-N 0 1 323.487 4.030 50 30 DIEAMN O=C1C=Cc2ccccc2C1=NNc1c(Cl)cccc1Cl ZINC000011691731 563649967 /nfs/dbraw/zinc/64/99/67/563649967.db2.gz LGUMGHGLOSMQAW-CYVLTUHYSA-N 0 1 317.175 4.406 50 30 DIEAMN CC(C)(C)[N@@H+](CC#C[C@@](C)(O)c1ccccc1)Cc1ccccc1 ZINC000002989286 563749068 /nfs/dbraw/zinc/74/90/68/563749068.db2.gz LJEVBRWNAWYRBC-JOCHJYFZSA-N 0 1 321.464 4.198 50 30 DIEAMN N#Cc1c(=O)[nH]c(-c2cccs2)cc1-c1ccccc1Cl ZINC000001421377 563823120 /nfs/dbraw/zinc/82/31/20/563823120.db2.gz NSKZQFFPFBKDEN-UHFFFAOYSA-N 0 1 312.781 4.295 50 30 DIEAMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(Cl)cc1 ZINC000252625453 563919288 /nfs/dbraw/zinc/91/92/88/563919288.db2.gz QKKLUASVVJOQNW-UHFFFAOYSA-N 0 1 314.801 4.143 50 30 DIEAMN C[C@@H](N[C@@H](C)c1ccc(C(F)F)nc1)c1cccc(C#N)c1 ZINC000595024512 1044077607 /nfs/dbraw/zinc/07/76/07/1044077607.db2.gz GWXVKCNXQBCRES-NEPJUHHUSA-N 0 1 301.340 4.303 50 30 DIEAMN Cc1cc(C)c2c(c1)C(=NN=c1[nH]c3ccccc3[nH]1)CCC2 ZINC000005695123 1044181771 /nfs/dbraw/zinc/18/17/71/1044181771.db2.gz JHOAPIPYCCZQIF-UHFFFAOYSA-N 0 1 304.397 4.332 50 30 DIEAMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(OC(F)F)cc1 ZINC000254876244 1047264925 /nfs/dbraw/zinc/26/49/25/1047264925.db2.gz SUOTTYSDTNYNPM-UHFFFAOYSA-N 0 1 316.311 4.000 50 30 DIEAMN N#Cc1c(=O)[nH]cc(C=Nc2ccccc2)c1Nc1ccccc1 ZINC000253531458 1056326926 /nfs/dbraw/zinc/32/69/26/1056326926.db2.gz ROJFBHANMIRHQG-UHFFFAOYSA-N 0 1 314.348 4.153 50 30 DIEAMN C=CCc1cc(CN2CCC(F)(F)CC2)ccc1OC(C)C ZINC000820505667 1057765784 /nfs/dbraw/zinc/76/57/84/1057765784.db2.gz QZSSDMQDFQJAAL-UHFFFAOYSA-N 0 1 309.400 4.433 50 30 DIEAMN Cc1ccc(-c2n[nH]cc2-c2nc3ccc(C#N)cc3[nH]2)cc1C ZINC000072412112 191156014 /nfs/dbraw/zinc/15/60/14/191156014.db2.gz DNDCYTFDYJVDOX-UHFFFAOYSA-N 0 1 313.364 4.109 50 30 DIEAMN C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2[nH]c1=S ZINC000003316227 181004409 /nfs/dbraw/zinc/00/44/09/181004409.db2.gz FDCXRUNDCJPKBD-UHFFFAOYSA-N 0 1 318.398 4.113 50 30 DIEAMN Brc1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000003909460 181056969 /nfs/dbraw/zinc/05/69/69/181056969.db2.gz WDXXKZQGXPUKCW-CXUHLZMHSA-N 0 1 316.158 4.036 50 30 DIEAMN Brc1ccc(C=[NH+][N-]c2nc3ccccc3o2)cc1 ZINC000003909460 181056972 /nfs/dbraw/zinc/05/69/72/181056972.db2.gz WDXXKZQGXPUKCW-CXUHLZMHSA-N 0 1 316.158 4.036 50 30 DIEAMN Cc1ccc(O)c(C(=O)/C=C/c2coc3ccc(C)cc3c2=O)c1 ZINC000004348899 181101139 /nfs/dbraw/zinc/10/11/39/181101139.db2.gz IZIAXGBLRZLCTR-FNORWQNLSA-N 0 1 320.344 4.012 50 30 DIEAMN COc1ccccc1C=NNc1nc2cc(C)ccc2cc1C ZINC000005030112 181193385 /nfs/dbraw/zinc/19/33/85/181193385.db2.gz URZUHMJIPKHJSN-UDWIEESQSA-N 0 1 305.381 4.306 50 30 DIEAMN Cc1cccc(C=Nn2c(=S)[nH]nc2-c2cccc(C)c2)c1 ZINC000005969751 181302214 /nfs/dbraw/zinc/30/22/14/181302214.db2.gz VSULKKGGVULQSM-WOJGMQOQSA-N 0 1 308.410 4.107 50 30 DIEAMN CC(=O)Nc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1 ZINC000006262372 181323833 /nfs/dbraw/zinc/32/38/33/181323833.db2.gz INJVFDBOCKZJSS-UHFFFAOYSA-N 0 1 317.201 4.012 50 30 aggregator DIEAMN CC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000018283659 182101541 /nfs/dbraw/zinc/10/15/41/182101541.db2.gz RATQMDBHQOHFMZ-QGMBQPNBSA-N 0 1 323.179 4.408 50 30 DIEAMN C=CCc1ccc(OCc2nc3cccc(C)c3[nH]2)c(OC)c1 ZINC000033004136 182688165 /nfs/dbraw/zinc/68/81/65/182688165.db2.gz SCQBHXIDQGGIEG-UHFFFAOYSA-N 0 1 308.381 4.187 50 30 biogenic DIEAMN C=CCC[C@@H](O)CN(Cc1ccc(C)o1)Cc1ccc(F)cc1 ZINC000036097929 518719046 /nfs/dbraw/zinc/71/90/46/518719046.db2.gz XALYCAOGWWWFDG-GOSISDBHSA-N 0 1 317.404 4.056 50 30 DIEAMN C=CCC[C@H](O)CN(Cc1ccc(C)o1)Cc1ccc(F)cc1 ZINC000036097931 518725306 /nfs/dbraw/zinc/72/53/06/518725306.db2.gz XALYCAOGWWWFDG-SFHVURJKSA-N 0 1 317.404 4.056 50 30 DIEAMN C=CCn1cc(CN[C@@H](C)c2ccccc2C(F)(F)F)c(C)n1 ZINC000055393406 519283417 /nfs/dbraw/zinc/28/34/17/519283417.db2.gz QIUGHHDFQBFJFN-ZDUSSCGKSA-N 0 1 323.362 4.247 50 30 DIEAMN CC(C)(O)C#Cc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000055576406 519328973 /nfs/dbraw/zinc/32/89/73/519328973.db2.gz JKCGEGAMVLAGGR-UHFFFAOYSA-N 0 1 310.784 4.006 50 30 DIEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Cl)ccc2C)c1O ZINC000003068824 563347627 /nfs/dbraw/zinc/34/76/27/563347627.db2.gz ZLFAOXXLKCXFFX-CAOOACKPSA-N 0 1 320.732 4.021 50 30 DIEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2 ZINC000100024603 563544957 /nfs/dbraw/zinc/54/49/57/563544957.db2.gz UTLHGWVXKFNAMM-QGMBQPNBSA-N 0 1 324.163 4.221 50 30 DIEAMN COc1ccc([C@@H]2CCCN2Cc2ccc(C#N)cc2F)cc1 ZINC000012760962 563825919 /nfs/dbraw/zinc/82/59/19/563825919.db2.gz NHPPSBGBJIELBJ-IBGZPJMESA-N 0 1 310.372 4.043 50 30 DIEAMN Clc1ccc(Cl)c(-c2ccc(C=Nc3nnc[nH]3)o2)c1 ZINC000252617458 563918066 /nfs/dbraw/zinc/91/80/66/563918066.db2.gz KTELCJHOASDSAF-UHFFFAOYSA-N 0 1 307.140 4.122 50 30 DIEAMN N#Cc1c(=O)[nH]c(-c2ccc3ccccc3c2)cc1-c1cccnc1 ZINC000013920373 1038065175 /nfs/dbraw/zinc/06/51/75/1038065175.db2.gz UUWUOTLMBPSTAN-UHFFFAOYSA-N 0 1 323.355 4.129 50 30 DIEAMN C=CCOc1ccccc1CN1CCCC[C@@H]1c1cccnc1 ZINC000002907882 1038765023 /nfs/dbraw/zinc/76/50/23/1038765023.db2.gz CCLKIQJKLZBBTM-LJQANCHMSA-N 0 1 308.425 4.374 50 30 DIEAMN N#CC(C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2s1 ZINC000047365240 1041825593 /nfs/dbraw/zinc/82/55/93/1041825593.db2.gz COZCGGVINFWDTF-SNVBAGLBSA-N 0 1 314.316 4.065 50 30 DIEAMN FC(F)(F)c1ccccc1C=NNc1nc2ccccc2o1 ZINC000254764508 1047242420 /nfs/dbraw/zinc/24/24/20/1047242420.db2.gz QERMADQGXXKRTE-UHFFFAOYSA-N 0 1 305.259 4.293 50 30 DIEAMN CC(=NNc1nc2ccccc2s1)c1cccc([N+](=O)[O-])c1 ZINC000254833994 1047249879 /nfs/dbraw/zinc/24/98/79/1047249879.db2.gz QKDQGTSCWBVSJB-UHFFFAOYSA-N 0 1 312.354 4.041 50 30 DIEAMN