smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(NC(=O)NC3CCN(c4ncccc4C#N)CC3)cccn2n1 ZINC000426390025 231214053 /nfs/dbraw/zinc/21/40/53/231214053.db2.gz ZBACJQDIQBTLIK-UHFFFAOYSA-N 0 0 376.424 2.095 50 30 GEEARN Cc1cc(C)c(C#N)c(-c2cccc(C(=O)NCCC3N=NC(=O)N3C)c2)n1 ZINC000426737541 231257168 /nfs/dbraw/zinc/25/71/68/231257168.db2.gz SPADVWOPLWEWOP-UHFFFAOYSA-N 0 0 376.420 2.044 50 30 GEEARN CN(C)/C=N/C(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000004073639 531511340 /nfs/dbraw/zinc/51/13/40/531511340.db2.gz XAMUSCJMZUYTGY-CFUGZAJTSA-N 0 0 377.754 2.427 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005324166 531518152 /nfs/dbraw/zinc/51/81/52/531518152.db2.gz PGPFCWYLJXFZCM-PFANNTFUSA-N 0 0 384.498 2.469 50 30 GEEARN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000002078452 531502130 /nfs/dbraw/zinc/50/21/30/531502130.db2.gz ZBAMDCNBZAPJHY-GIJQJNRQSA-N 0 0 399.881 2.283 50 30 GEEARN N#Cc1cccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c1 ZINC000005229238 531519006 /nfs/dbraw/zinc/51/90/06/531519006.db2.gz KSEIRJATUUQVHG-UHFFFAOYSA-N 0 0 375.475 2.266 50 30 GEEARN C=CCn1c(SCC(=O)N[C@H](C)COC)nc2sc(CC)cc2c1=O ZINC000006225107 531522422 /nfs/dbraw/zinc/52/24/22/531522422.db2.gz YGWSZGHMVNQJPJ-LLVKDONJSA-N 0 0 381.523 2.450 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000020445309 531581802 /nfs/dbraw/zinc/58/18/02/531581802.db2.gz FMJRVLCLDQSRMQ-HJUNTIBCSA-N 0 0 382.507 2.343 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H](C#N)C2CC2)cc1Br ZINC000078989250 531921333 /nfs/dbraw/zinc/92/13/33/531921333.db2.gz KJOZOVMTYVQNHO-LBPRGKRZSA-N 0 0 387.255 2.158 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(OCC)cc2)n(C)c1=O ZINC000004386366 203754358 /nfs/dbraw/zinc/75/43/58/203754358.db2.gz JEGVWXJWJIYQRB-UHFFFAOYSA-N 0 0 393.447 2.422 50 30 GEEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C1=O ZINC000001078056 203778506 /nfs/dbraw/zinc/77/85/06/203778506.db2.gz PDOKVSQQTRRQOS-XNTDXEJSSA-N 0 0 375.402 2.307 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC)c1OCC)CC(=O)N2 ZINC000086058048 203828586 /nfs/dbraw/zinc/82/85/86/203828586.db2.gz QCYPSKYNKUYUCQ-GFCCVEGCSA-N 0 0 385.445 2.377 50 30 GEEARN N#CCOC(=O)[C@@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12 ZINC000003302899 203996512 /nfs/dbraw/zinc/99/65/12/203996512.db2.gz CLVBMCZOPIGILB-WFASDCNBSA-N 0 0 381.251 2.406 50 30 GEEARN CCCn1nc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O ZINC000003343799 204000825 /nfs/dbraw/zinc/00/08/25/204000825.db2.gz WCFJTXPWULWYRM-UHFFFAOYSA-N 0 0 390.399 2.474 50 30 GEEARN N#Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000003408623 204004020 /nfs/dbraw/zinc/00/40/20/204004020.db2.gz HACVLFCEFYRWLT-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN Cc1cc(C(=N)NOC(=O)C(C)(C)C)cc(C(=N)NOC(=O)C(C)(C)C)c1 ZINC000004390230 204042813 /nfs/dbraw/zinc/04/28/13/204042813.db2.gz OBPRSMASZKCBNO-UHFFFAOYSA-N 0 0 376.457 2.414 50 30 GEEARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1ccccc1C#N ZINC000004180300 204031139 /nfs/dbraw/zinc/03/11/39/204031139.db2.gz IPCCPGBCWYDVSF-UHFFFAOYSA-N 0 0 393.424 2.060 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C2\c3cc(Br)ccc3NC2=O)cc1 ZINC000005093462 204110982 /nfs/dbraw/zinc/11/09/82/204110982.db2.gz IXLWQPQEHUWHPZ-UHFFFAOYSA-N 0 0 394.250 2.392 50 30 GEEARN Cn1c2nc(N=NCc3ccccc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000005209031 204119092 /nfs/dbraw/zinc/11/90/92/204119092.db2.gz CRFJAZYEDCRXOG-SSDVNMTOSA-N 0 0 392.394 2.057 50 30 GEEARN C[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000005239211 204120797 /nfs/dbraw/zinc/12/07/97/204120797.db2.gz OSLHOPISHWNEHA-DZGCQCFKSA-N 0 0 381.388 2.070 50 30 GEEARN N#Cc1ccc(OCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)cc1 ZINC000005262131 204122149 /nfs/dbraw/zinc/12/21/49/204122149.db2.gz NINHFCQAFOXJOL-KRWDZBQOSA-N 0 0 376.478 2.285 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1 ZINC000005307792 204123858 /nfs/dbraw/zinc/12/38/58/204123858.db2.gz QEQWEPSMAXYXFG-AYGAQVIVSA-N 0 0 384.910 2.347 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005322659 204126369 /nfs/dbraw/zinc/12/63/69/204126369.db2.gz BNTCZYKTRORYHC-NHWLHPCLSA-N 0 0 396.534 2.338 50 30 GEEARN COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1O ZINC000004997101 204101325 /nfs/dbraw/zinc/10/13/25/204101325.db2.gz KFYHGOXSYOZEJQ-DEDYPNTBSA-N 0 0 383.456 2.232 50 30 GEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC ZINC000005369945 204128817 /nfs/dbraw/zinc/12/88/17/204128817.db2.gz DDDMKQGWCBEXFO-BVTOWSSGSA-N 0 0 388.898 2.360 50 30 GEEARN CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005377201 204129580 /nfs/dbraw/zinc/12/95/80/204129580.db2.gz VKHCPXLICIZALZ-ZMCZCCMCSA-N 0 0 382.507 2.343 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005377273 204129768 /nfs/dbraw/zinc/12/97/68/204129768.db2.gz RKNQVTJVGAUYLZ-BAPHUIKESA-N 0 0 396.490 2.063 50 30 GEEARN CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000005403792 204130494 /nfs/dbraw/zinc/13/04/94/204130494.db2.gz HBKNMNBZAZLAFB-IDUWFGFVSA-N 0 0 376.434 2.386 50 30 GEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005426961 204132326 /nfs/dbraw/zinc/13/23/26/204132326.db2.gz IAVIITYUVRSLLI-MPOGACDISA-N 0 0 382.507 2.343 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000006331019 204175030 /nfs/dbraw/zinc/17/50/30/204175030.db2.gz SUVBRUXNIUKSSN-UHFFFAOYSA-N 0 0 395.440 2.451 50 30 GEEARN COc1cc(C#N)ccc1OCC(=O)NCc1cc(OC)c(OC)c(OC)c1 ZINC000007017422 204231620 /nfs/dbraw/zinc/23/16/20/204231620.db2.gz GJOVTLYIOPKLEG-UHFFFAOYSA-N 0 0 386.404 2.288 50 30 GEEARN COCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=O)N[C@@H]1c1ccc(C#N)cc1 ZINC000008131788 204262802 /nfs/dbraw/zinc/26/28/02/204262802.db2.gz ISJCCXCIIHJRMV-SCLBCKFNSA-N 0 0 387.436 2.123 50 30 GEEARN CCCN(C(=O)c1c(C)oc(-n2cccc2)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000009153934 204301252 /nfs/dbraw/zinc/30/12/52/204301252.db2.gz OCFMUGFLNNWMPU-AWEZNQCLSA-N 0 0 375.450 2.290 50 30 GEEARN CCn1cc(C#N)c(=O)n(Cc2csc(N(C(C)=O)c3ccccc3)n2)c1=O ZINC000010888326 204340266 /nfs/dbraw/zinc/34/02/66/204340266.db2.gz LIRTXDQCDIYQPH-UHFFFAOYSA-N 0 0 395.444 2.091 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1 ZINC000012782969 204447857 /nfs/dbraw/zinc/44/78/57/204447857.db2.gz LXAIDFYOBDDENR-IBGZPJMESA-N 0 0 395.484 2.296 50 30 GEEARN Cc1nc(-c2ccc(CCNc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)cs1 ZINC000012784997 204447885 /nfs/dbraw/zinc/44/78/85/204447885.db2.gz NZISCXQZOALZMX-UHFFFAOYSA-N 0 0 381.461 2.042 50 30 GEEARN CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@H]1c1cnn(CC)c1 ZINC000017080794 204607845 /nfs/dbraw/zinc/60/78/45/204607845.db2.gz HLTAEWDZIAJCCZ-SFHVURJKSA-N 0 0 395.419 2.025 50 30 GEEARN C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000032863268 204924740 /nfs/dbraw/zinc/92/47/40/204924740.db2.gz XWZADTUUFBNFEQ-RDJZCZTQSA-N 0 0 390.509 2.153 50 30 GEEARN Cc1cc(C)n2nc(CCCNC(=O)COc3ccccc3F)c(C#N)c2n1 ZINC000032913234 204928123 /nfs/dbraw/zinc/92/81/23/204928123.db2.gz FDYYQUALRRKIJA-UHFFFAOYSA-N 0 0 381.411 2.485 50 30 GEEARN CCOC(=O)c1nn(-c2ccc(I)cc2)c(N)c1C#N ZINC000038537378 205038008 /nfs/dbraw/zinc/03/80/08/205038008.db2.gz KPNHBYXAUWYROC-UHFFFAOYSA-N 0 0 382.161 2.107 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2ccc(C(C)(C)C)cc2)c1 ZINC000040050231 205047253 /nfs/dbraw/zinc/04/72/53/205047253.db2.gz JCCHMVRJOZNMJJ-QGZVFWFLSA-N 0 0 384.432 2.244 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C ZINC000003546361 205061449 /nfs/dbraw/zinc/06/14/49/205061449.db2.gz VDNDSNNEBJOSCH-UHFFFAOYSA-N 0 0 395.872 2.151 50 30 GEEARN N#Cc1cccnc1NCCNC(=O)c1ccc(I)cc1 ZINC000047252703 205110008 /nfs/dbraw/zinc/11/00/08/205110008.db2.gz VUABXNVCSPQMMA-UHFFFAOYSA-N 0 0 392.200 2.400 50 30 GEEARN N#Cc1cccnc1N1CCCN([C@@H](C(=O)NC2CC2)c2ccccc2)CC1 ZINC000058160936 205165851 /nfs/dbraw/zinc/16/58/51/205165851.db2.gz AEKKPNGUTRYRCG-HXUWFJFHSA-N 0 0 375.476 2.485 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2ncc[nH]2)CC1 ZINC000058166158 205166106 /nfs/dbraw/zinc/16/61/06/205166106.db2.gz HFAQJGKQIPNHMF-UHFFFAOYSA-N 0 0 377.452 2.280 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 ZINC000058186410 205167294 /nfs/dbraw/zinc/16/72/94/205167294.db2.gz FARNHWJISQHRJI-MRXNPFEDSA-N 0 0 375.494 2.408 50 30 GEEARN N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)Cn2cccnc2=O)cc1 ZINC000058245298 205171098 /nfs/dbraw/zinc/17/10/98/205171098.db2.gz RXSBZUGIXFSJEF-UHFFFAOYSA-N 0 0 376.391 2.483 50 30 GEEARN COC(=O)COc1ccc(-c2c(C)c(-c3cnn(C)c3)nc(N)c2C#N)cc1 ZINC000071762856 205296053 /nfs/dbraw/zinc/29/60/53/205296053.db2.gz ZRZADDDDAFWEOM-UHFFFAOYSA-N 0 0 377.404 2.463 50 30 GEEARN CCCNc1ncc(-c2c(C#N)c(N)nc3c2CN(C(=O)C(C)C)CC3)cn1 ZINC000072126420 205306449 /nfs/dbraw/zinc/30/64/49/205306449.db2.gz QPORGXMIHWJBMY-UHFFFAOYSA-N 0 0 379.468 2.355 50 30 GEEARN C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000012734537 205703324 /nfs/dbraw/zinc/70/33/24/205703324.db2.gz GEKXSJRSYJDLPE-JTQLQIEISA-N 0 0 393.328 2.214 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1 ZINC000225483977 206051569 /nfs/dbraw/zinc/05/15/69/206051569.db2.gz FAOMHAKLNQKILB-SFHVURJKSA-N 0 0 392.459 2.466 50 30 GEEARN COc1ccc(CCNC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1 ZINC000225489023 206051837 /nfs/dbraw/zinc/05/18/37/206051837.db2.gz QHIRBQRIRFMMPQ-KRWDZBQOSA-N 0 0 381.436 2.152 50 30 GEEARN Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000030340982 206073078 /nfs/dbraw/zinc/07/30/78/206073078.db2.gz MDQPRHRBTNTXRT-FQEVSTJZSA-N 0 0 385.489 2.219 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccsc2[N+](=O)[O-])CC1 ZINC000058193621 206101068 /nfs/dbraw/zinc/10/10/68/206101068.db2.gz LMIDSRKLAYNJNX-UHFFFAOYSA-N 0 0 378.435 2.039 50 30 GEEARN COC(=O)c1cccc(OCCN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c1 ZINC000060350196 206101541 /nfs/dbraw/zinc/10/15/41/206101541.db2.gz MFNANQSBXCPLAC-OAQYLSRUSA-N 0 0 393.399 2.191 50 30 GEEARN CC(C)(C)c1csc(NC(=O)CN2CCN(c3ncccc3C#N)CC2)n1 ZINC000252506870 206142343 /nfs/dbraw/zinc/14/23/43/206142343.db2.gz WCGPYSNXLHXDJW-UHFFFAOYSA-N 0 0 384.509 2.468 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cc2ccc3c(c2)OCO3)CC1 ZINC000253394246 206146170 /nfs/dbraw/zinc/14/61/70/206146170.db2.gz AYFJFCVBBCYUHF-SHTZXODSSA-N 0 0 380.404 2.126 50 30 GEEARN CCn1cnnc1CCNC(=O)c1cccc(-c2ccnc(OC)c2C#N)c1 ZINC000299773620 206189047 /nfs/dbraw/zinc/18/90/47/206189047.db2.gz DOIBQCAKCCBYQD-UHFFFAOYSA-N 0 0 376.420 2.213 50 30 GEEARN CCOC(=O)/C(C#N)=c1/s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1 ZINC000005244443 206216011 /nfs/dbraw/zinc/21/60/11/206216011.db2.gz WNAJYZWCSHTZRW-CHZPEROASA-N 0 0 394.427 2.104 50 30 GEEARN N#Cc1cccc(NC(=O)c2nc(N3CCOCC3)ncc2Br)c1 ZINC000072243430 136167787 /nfs/dbraw/zinc/16/77/87/136167787.db2.gz UOMXBFMIPGIKKG-UHFFFAOYSA-N 0 0 388.225 2.200 50 30 GEEARN N#Cc1ccnc(N2CCC3(CCC(=O)N(CCCn4ccnc4)C3)CC2)c1 ZINC000091424789 136176348 /nfs/dbraw/zinc/17/63/48/136176348.db2.gz OPWRVKBDBWLYFA-UHFFFAOYSA-N 0 0 378.480 2.449 50 30 GEEARN Cc1cnc(CN2CC3(CCC2=O)CCN(c2cc(C#N)ccn2)CC3)cn1 ZINC000091494351 136176590 /nfs/dbraw/zinc/17/65/90/136176590.db2.gz IBZFUJOUOINSPA-UHFFFAOYSA-N 0 0 376.464 2.461 50 30 GEEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000095949536 136182697 /nfs/dbraw/zinc/18/26/97/136182697.db2.gz RQDSHMBOLTWBDK-HNNXBMFYSA-N 0 0 385.468 2.298 50 30 GEEARN COC(=O)c1cc(CNC(=O)c2ccc(NC(=O)CC#N)cc2)ccc1OC ZINC000006882044 533817328 /nfs/dbraw/zinc/81/73/28/533817328.db2.gz YWLZUEIEGHGSDO-UHFFFAOYSA-N 0 0 381.388 2.264 50 30 GEEARN COC(=O)[C@@H](CNC(=O)c1ccccc1)Sc1nncn1CC(F)(F)F ZINC000328594244 534239431 /nfs/dbraw/zinc/23/94/31/534239431.db2.gz HZAIHQYREPHZIU-LLVKDONJSA-N 0 0 388.371 2.479 50 30 GEEARN C#CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000022762906 518286217 /nfs/dbraw/zinc/28/62/17/518286217.db2.gz FCIWVZOFAQVTHJ-UHFFFAOYSA-N 0 0 386.429 2.012 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1 ZINC000040024661 518287585 /nfs/dbraw/zinc/28/75/85/518287585.db2.gz HAYHARZQYLNYSP-UHFFFAOYSA-N 0 0 378.494 2.067 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@@H]2c2cccc(OCC)c2)c1 ZINC000095463192 518289523 /nfs/dbraw/zinc/28/95/23/518289523.db2.gz IMWSBRSGTGFEOG-UXHICEINSA-N 0 0 398.484 2.283 50 30 GEEARN C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CCCCN2C(=O)c2ccco2)c1 ZINC000058227560 518363278 /nfs/dbraw/zinc/36/32/78/518363278.db2.gz RERIFQQLNFATRR-KRWDZBQOSA-N 0 0 379.416 2.011 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(OC)cc2)n(C)c1=O ZINC000012373965 518637050 /nfs/dbraw/zinc/63/70/50/518637050.db2.gz RBHXMLMOLFGIEY-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN C=CCNC(NCc1cn(C)nc1-c1ccccc1)=C(C#N)C(=O)OCCOC ZINC000225505593 518683805 /nfs/dbraw/zinc/68/38/05/518683805.db2.gz HFYWKAOZSPVTQP-SFHVURJKSA-N 0 0 395.463 2.091 50 30 GEEARN C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1 ZINC000055341222 518690353 /nfs/dbraw/zinc/69/03/53/518690353.db2.gz YTEZCIXVGIZQED-LJQANCHMSA-N 0 0 382.508 2.286 50 30 GEEARN C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OC)C(=O)NC1=S ZINC000012362883 518830370 /nfs/dbraw/zinc/83/03/70/518830370.db2.gz HSLUSLXCRWMSTQ-FLIBITNWSA-N 0 0 381.251 2.270 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc2C1=O ZINC000008303502 518849469 /nfs/dbraw/zinc/84/94/69/518849469.db2.gz HOGUNSCANARQPT-UHFFFAOYSA-N 0 0 395.390 2.318 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026603187 518907310 /nfs/dbraw/zinc/90/73/10/518907310.db2.gz QGGDJSGGTANJEY-AWEZNQCLSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000036212673 518917282 /nfs/dbraw/zinc/91/72/82/518917282.db2.gz RSKMBWYOXLLZMS-IBGZPJMESA-N 0 0 395.459 2.233 50 30 GEEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccccc2)c1=N ZINC000100675263 518932407 /nfs/dbraw/zinc/93/24/07/518932407.db2.gz FQNOPPKKGUGVFY-UHFFFAOYSA-N 0 0 399.454 2.401 50 30 GEEARN C=CCn1c(C)nn(CN2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S ZINC000028068468 519173033 /nfs/dbraw/zinc/17/30/33/519173033.db2.gz PBJNPEGOJYAXSR-UHFFFAOYSA-N 0 0 393.538 2.179 50 30 GEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1cccc(C)c1 ZINC000015019179 519180629 /nfs/dbraw/zinc/18/06/29/519180629.db2.gz CAIGLQZFOSCWOB-UHFFFAOYSA-N 0 0 387.509 2.336 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccs1 ZINC000100874625 519262492 /nfs/dbraw/zinc/26/24/92/519262492.db2.gz LUKVAJGPIIFELH-ICFOKQHNSA-N 0 0 379.488 2.339 50 30 GEEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)N[C@H](C)CC)CC2)c1=O ZINC000096333432 519272269 /nfs/dbraw/zinc/27/22/69/519272269.db2.gz QYWQZLRSZAAWFD-CQSZACIVSA-N 0 0 384.484 2.044 50 30 GEEARN CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000013362432 519366778 /nfs/dbraw/zinc/36/67/78/519366778.db2.gz POQKIJMWGOGGMA-SUMWQHHRSA-N 0 0 390.402 2.334 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000101667195 519572690 /nfs/dbraw/zinc/57/26/90/519572690.db2.gz GLGLDJBTKYPSCX-SVQNHAPJSA-N 0 0 380.535 2.372 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000097968452 519573142 /nfs/dbraw/zinc/57/31/42/519573142.db2.gz LJWGUIXGRDYBRM-WMEZAZGNSA-N 0 0 395.550 2.400 50 30 GEEARN CCCCCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033912278 520332774 /nfs/dbraw/zinc/33/27/74/520332774.db2.gz VEHGTWOWDXOWGM-NDENLUEZSA-N 0 0 384.440 2.068 50 30 GEEARN CCCc1nn(-c2ccc(Cl)cc2)c(=O)n1CC(=O)N1CCC(C#N)CC1 ZINC000077406814 521556380 /nfs/dbraw/zinc/55/63/80/521556380.db2.gz LGAAYBBSIVCAFE-UHFFFAOYSA-N 0 0 387.871 2.402 50 30 GEEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccnc3ccccc23)n1 ZINC000002733652 522298779 /nfs/dbraw/zinc/29/87/79/522298779.db2.gz PUXKXYACLZXGSV-UFFVCSGVSA-N 0 0 393.432 2.441 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(SC)cc1 ZINC000009576703 522896619 /nfs/dbraw/zinc/89/66/19/522896619.db2.gz MHANEJREYGMDDP-MRXNPFEDSA-N 0 0 398.484 2.372 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000245229163 523820596 /nfs/dbraw/zinc/82/05/96/523820596.db2.gz PGUYIOUTQNSYBR-JAYUFEQRSA-N 0 0 395.550 2.400 50 30 GEEARN CCc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 ZINC000017077159 524011926 /nfs/dbraw/zinc/01/19/26/524011926.db2.gz JEYMOVNHVRMEGS-MFOYZWKCSA-N 0 0 377.378 2.198 50 30 GEEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000007017929 524221956 /nfs/dbraw/zinc/22/19/56/524221956.db2.gz XUZHSJDBSPYFJE-SFHVURJKSA-N 0 0 378.860 2.027 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000102615598 525214153 /nfs/dbraw/zinc/21/41/53/525214153.db2.gz PZKVOMMSGWXNMS-LFVOPCPISA-N 0 0 397.427 2.426 50 30 GEEARN CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)OCC(F)(F)F)c1 ZINC000048894887 525242118 /nfs/dbraw/zinc/24/21/18/525242118.db2.gz LJDCQJAMPPDFMS-UHFFFAOYSA-N 0 0 397.190 2.120 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017145534 526023551 /nfs/dbraw/zinc/02/35/51/526023551.db2.gz HLORPWLGJJFNHM-QGZVFWFLSA-N 0 0 382.372 2.474 50 30 GEEARN Oc1ccc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000098087032 526342248 /nfs/dbraw/zinc/34/22/48/526342248.db2.gz XBXZSQDYFQRVRS-UWVJOHFNSA-N 0 0 396.220 2.366 50 30 GEEARN Cc1csc2nc(COC(=O)c3ccc(NC(=O)CC#N)cc3)cc(=O)n12 ZINC000021902446 526455029 /nfs/dbraw/zinc/45/50/29/526455029.db2.gz MVRPIKDXQHIESS-UHFFFAOYSA-N 0 0 382.401 2.274 50 30 GEEARN N#CCn1c(COC(=O)/C=C/c2ccc3c(c2)OCO3)nc2ccccc2c1=O ZINC000005937286 526487018 /nfs/dbraw/zinc/48/70/18/526487018.db2.gz RBCBGLFNBGMRGE-SOFGYWHQSA-N 0 0 389.367 2.405 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102862903 526952134 /nfs/dbraw/zinc/95/21/34/526952134.db2.gz OPOGQGCBNBFZDF-IBOXJLQUSA-N 0 0 386.335 2.148 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl ZINC000102893682 526954099 /nfs/dbraw/zinc/95/40/99/526954099.db2.gz OTAATYXQDWBMHI-IBOXJLQUSA-N 0 0 391.807 2.364 50 30 GEEARN COc1nccc(N2CCC(c3nnc(CN4CCCC4)n3C)CC2)c1C#N ZINC000096160767 537145262 /nfs/dbraw/zinc/14/52/62/537145262.db2.gz CEIKVGDGOYBNIV-UHFFFAOYSA-N 0 0 381.484 2.070 50 30 GEEARN O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000000921395 570229868 /nfs/dbraw/zinc/22/98/68/570229868.db2.gz SHSFBYFRLOEWHQ-GFCCVEGCSA-N 0 0 375.331 2.229 50 30 GEEARN CC(=O)NC1(C(N)=NOCC(=O)NCc2ccc(Cl)cc2)CCCCCC1 ZINC000048309697 570232734 /nfs/dbraw/zinc/23/27/34/570232734.db2.gz FIBHDXKPHKQKGE-UHFFFAOYSA-N 0 0 394.903 2.474 50 30 GEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1 ZINC000000989146 570233271 /nfs/dbraw/zinc/23/32/71/570233271.db2.gz NBSQDKVIDUQDLY-JOCHJYFZSA-N 0 0 394.427 2.228 50 30 GEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)s1 ZINC000016685358 570249831 /nfs/dbraw/zinc/24/98/31/570249831.db2.gz QYEOFBINRMAKLA-QLJPJBMISA-N 0 0 395.510 2.255 50 30 GEEARN N#Cc1ccccc1OCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000012901391 570288498 /nfs/dbraw/zinc/28/84/98/570288498.db2.gz SPZYRMXNPIEZBL-QGZVFWFLSA-N 0 0 376.478 2.285 50 30 GEEARN CCOc1c(O)ccc(/C=N/n2c(C)nnc2-n2nc(C)cc2C)c1[N+](=O)[O-] ZINC000002742909 570297674 /nfs/dbraw/zinc/29/76/74/570297674.db2.gz PJXZCFZEHXLDKC-GIJQJNRQSA-N 0 0 385.384 2.284 50 30 GEEARN CCOC(=O)C(=O)/C(=C/NC(=S)Nc1ccccc1Cl)C(=O)OCC ZINC000104302094 570300931 /nfs/dbraw/zinc/30/09/31/570300931.db2.gz KIDYVZZDMBNCCX-KTKRTIGZSA-N 0 0 384.841 2.206 50 30 GEEARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O ZINC000012936188 570310871 /nfs/dbraw/zinc/31/08/71/570310871.db2.gz IEMLXOYTMZVVAJ-UWJYYQICSA-N 0 0 397.406 2.294 50 30 GEEARN C[C@H](Sc1nnc(C2CC2)n1CCC(N)=O)C(=O)Nc1cccc(C#N)c1 ZINC000023364645 570322040 /nfs/dbraw/zinc/32/20/40/570322040.db2.gz GMEFFKHPHSFKHI-NSHDSACASA-N 0 0 384.465 2.022 50 30 GEEARN Cc1ccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)s1 ZINC000218269257 570329346 /nfs/dbraw/zinc/32/93/46/570329346.db2.gz FCUMFADXIPUZMU-HZPDHXFCSA-N 0 0 378.475 2.443 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2ccccc2)on1 ZINC000090610542 570386526 /nfs/dbraw/zinc/38/65/26/570386526.db2.gz DRMWKVDHQLZCOH-UHFFFAOYSA-N 0 0 375.384 2.253 50 30 GEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(OC)cc2)cc1 ZINC000006294867 570476170 /nfs/dbraw/zinc/47/61/70/570476170.db2.gz SGBRNPBHCUPWRO-SFHVURJKSA-N 0 0 383.400 2.274 50 30 GEEARN COc1ccc(OC)c2c1CN(CC(=O)N(C)C1(C#N)CCCCC1)C[C@H]2O ZINC000030588629 570491909 /nfs/dbraw/zinc/49/19/09/570491909.db2.gz KJGMTQPJWYXGOY-MRXNPFEDSA-N 0 0 387.480 2.238 50 30 GEEARN COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1cccc(Br)c1 ZINC000004747974 570497693 /nfs/dbraw/zinc/49/76/93/570497693.db2.gz RSJRHEPFMDEFKZ-UHFFFAOYSA-N 0 0 391.225 2.129 50 30 GEEARN CC(C)[C@@H](CC#N)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000072310791 570536773 /nfs/dbraw/zinc/53/67/73/570536773.db2.gz MUIYCQUPHMSRGA-OAHLLOKOSA-N 0 0 381.450 2.493 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005323883 570553482 /nfs/dbraw/zinc/55/34/82/570553482.db2.gz LJWGUIXGRDYBRM-CSIMIJJJSA-N 0 0 395.550 2.400 50 30 GEEARN C=CCNC(=O)N1CCN([C@@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036310487 570608881 /nfs/dbraw/zinc/60/88/81/570608881.db2.gz RQBZHGZOTMNNBS-OAQYLSRUSA-N 0 0 398.551 2.417 50 30 GEEARN COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@@H]1c1ccc(C#N)cc1 ZINC000012402737 570661302 /nfs/dbraw/zinc/66/13/02/570661302.db2.gz JHENVWNARQZEPC-UXHICEINSA-N 0 0 396.443 2.150 50 30 GEEARN CC/N=C1\SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000012636061 570694384 /nfs/dbraw/zinc/69/43/84/570694384.db2.gz PKQGWJGIBVURJG-JVMRMLDLSA-N 0 0 393.509 2.092 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OCC)c1)CC(=O)N2 ZINC000086058059 570735090 /nfs/dbraw/zinc/73/50/90/570735090.db2.gz QXJBXXHAFDMTPO-GFCCVEGCSA-N 0 0 385.445 2.377 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OCC)c1)CC(=O)N2 ZINC000086058057 570735108 /nfs/dbraw/zinc/73/51/08/570735108.db2.gz QXJBXXHAFDMTPO-LBPRGKRZSA-N 0 0 385.445 2.377 50 30 GEEARN Cc1cc(C)c(C#N)c(N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 ZINC000025371423 570748010 /nfs/dbraw/zinc/74/80/10/570748010.db2.gz UAQFVXPNIFXKAO-LJQANCHMSA-N 0 0 378.432 2.059 50 30 GEEARN CN(CC(=O)N1CCC[C@H]2CCCC[C@@H]21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025530115 570757606 /nfs/dbraw/zinc/75/76/06/570757606.db2.gz MKICSNVQSGFYQH-AEFFLSMTSA-N 0 0 375.494 2.360 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005972138 570811039 /nfs/dbraw/zinc/81/10/39/570811039.db2.gz YIBKVIPNWLPFEA-LJQANCHMSA-N 0 0 388.424 2.406 50 30 GEEARN COc1ccccc1-c1nc(NC(=O)Cn2c3ccccc3n(C)c2=O)n[nH]1 ZINC000052778912 570816997 /nfs/dbraw/zinc/81/69/97/570816997.db2.gz DNAYXVIMSVXXQW-UHFFFAOYSA-N 0 0 378.392 2.422 50 30 GEEARN COc1ccc(S(=O)(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1 ZINC000014123114 570824048 /nfs/dbraw/zinc/82/40/48/570824048.db2.gz CKNVQSGIDMSMEQ-LJQANCHMSA-N 0 0 389.452 2.405 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C)cc1 ZINC000239377584 570828882 /nfs/dbraw/zinc/82/88/82/570828882.db2.gz OCPOZZKOKGATOY-JYLXEMOASA-N 0 0 386.444 2.493 50 30 GEEARN COc1ccc(CCN2C(=O)C[C@H](Nc3cccc(C#N)c3)C2=O)cc1OC ZINC000101847797 570833946 /nfs/dbraw/zinc/83/39/46/570833946.db2.gz UWBQYZQOPKEQJW-KRWDZBQOSA-N 0 0 379.416 2.358 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000032824498 570838860 /nfs/dbraw/zinc/83/88/60/570838860.db2.gz VTOURQWPEAAVGH-UHFFFAOYSA-N 0 0 388.475 2.499 50 30 GEEARN CCn1nc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c2ccccc2c1=O ZINC000004525560 570842775 /nfs/dbraw/zinc/84/27/75/570842775.db2.gz LJYPAALDMKFYKG-UHFFFAOYSA-N 0 0 396.447 2.258 50 30 GEEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3N3CCCN23)cc1 ZINC000102683620 570858562 /nfs/dbraw/zinc/85/85/62/570858562.db2.gz LIRWCOCGFMKMCY-VAMGGRTRSA-N 0 0 388.427 2.102 50 30 GEEARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O ZINC000032899000 570888383 /nfs/dbraw/zinc/88/83/83/570888383.db2.gz WNSBREDBJNOITF-OPAMFIHVSA-N 0 0 381.476 2.291 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)N[C@@H](C)CCc2ccccc2)c(=O)c1=O ZINC000033268722 570893497 /nfs/dbraw/zinc/89/34/97/570893497.db2.gz ISUJIEXOBXDOOX-KRWDZBQOSA-N 0 0 391.471 2.487 50 30 GEEARN CNS(=O)(=O)c1cccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1 ZINC000032900406 570894432 /nfs/dbraw/zinc/89/44/32/570894432.db2.gz CUZIIFXHUPBGRB-UHFFFAOYSA-N 0 0 396.390 2.395 50 30 GEEARN N#Cc1ncn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)n1 ZINC000014143977 570903702 /nfs/dbraw/zinc/90/37/02/570903702.db2.gz YERCMCUUBWADIC-UHFFFAOYSA-N 0 0 381.417 2.216 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)N2CCCc3ccccc32)c1=O ZINC000051316014 570907540 /nfs/dbraw/zinc/90/75/40/570907540.db2.gz VIRCOBAUGWWIEC-UHFFFAOYSA-N 0 0 375.428 2.329 50 30 GEEARN COc1cc(/C=C2\Oc3cc(OCC(N)=O)ccc3C2=O)cc(OC)c1OC ZINC000012637045 570932069 /nfs/dbraw/zinc/93/20/69/570932069.db2.gz JFFRAZPXGQKCDS-UUASQNMZSA-N 0 0 385.372 2.193 50 30 GEEARN N#Cc1cn(C2CC2)c(=O)n(Cc2csc(COc3ccc(F)cc3)n2)c1=O ZINC000023191054 570946300 /nfs/dbraw/zinc/94/63/00/570946300.db2.gz RJMWRCVCPJMUSU-UHFFFAOYSA-N 0 0 398.419 2.439 50 30 GEEARN CN(CC(=O)Nc1ccccc1OC(F)F)S(=O)(=O)c1cccc(C#N)c1 ZINC000032936852 570948599 /nfs/dbraw/zinc/94/85/99/570948599.db2.gz STPIVXLKPAPQRD-UHFFFAOYSA-N 0 0 395.387 2.419 50 30 GEEARN Cc1cc(C)nc(NC(NC[C@@H]2CCCO2)=[NH+]C(=S)[N-]C2CCCC2)n1 ZINC000018172778 570951126 /nfs/dbraw/zinc/95/11/26/570951126.db2.gz GSMGAWJZJLZTCA-HNNXBMFYSA-N 0 0 376.530 2.447 50 30 GEEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)cc1C=NNS(=O)(=O)c1ccccc1 ZINC000252320703 570954789 /nfs/dbraw/zinc/95/47/89/570954789.db2.gz NWBWNJBBFNNVHV-UHFFFAOYSA-N 0 0 385.405 2.401 50 30 GEEARN CCOC(=O)C1=C(N)[C@]2(c3ccccc3NC2=O)C2=C(CC(C)(C)CC2=O)O1 ZINC000585145685 570969563 /nfs/dbraw/zinc/96/95/63/570969563.db2.gz ZNZUTOWTNUMEAV-NRFANRHFSA-N 0 0 382.416 2.283 50 30 GEEARN C=CCN(C)Cc1cc2n(n1)CCN(C(=O)c1cc(=O)n(C)c3ccccc13)C2 ZINC000072408322 570971985 /nfs/dbraw/zinc/97/19/85/570971985.db2.gz OYVBFBUSZJVNPY-UHFFFAOYSA-N 0 0 391.475 2.009 50 30 GEEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@H](C)O)nc2c1=O ZINC000072475240 570971992 /nfs/dbraw/zinc/97/19/92/570971992.db2.gz IIBZOUCTAPZUNE-LBPRGKRZSA-N 0 0 386.839 2.113 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(C)cc2)n(C)c1=O ZINC000010335958 570978561 /nfs/dbraw/zinc/97/85/61/570978561.db2.gz DHQOCAKYUJOTJX-UHFFFAOYSA-N 0 0 392.463 2.177 50 30 GEEARN O=C1C[C@@H](SC(=NCCO)Nc2ccccc2)C(=O)N1c1ccccc1F ZINC000004189436 570985717 /nfs/dbraw/zinc/98/57/17/570985717.db2.gz DNPCKUIJGZNIJQ-MRXNPFEDSA-N 0 0 387.436 2.460 50 30 GEEARN C=CCN(c1ccc(C(=O)N2CCC(C(=O)OCC)CC2)cc1)S(C)(=O)=O ZINC000004433199 571042518 /nfs/dbraw/zinc/04/25/18/571042518.db2.gz ICRYVOWHJNTKRM-UHFFFAOYSA-N 0 0 394.493 2.054 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OCC ZINC000011907225 642371372 /nfs/dbraw/zinc/37/13/72/642371372.db2.gz RPZPKWWWUBSXCB-VWJITQGSSA-N 0 0 382.507 2.487 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1)c1ccncc1 ZINC000013690860 230885969 /nfs/dbraw/zinc/88/59/69/230885969.db2.gz DBBYTYIKMKMTHO-QGZVFWFLSA-N 0 0 399.472 2.054 50 30 GEEARN N#CC1(C(=O)N2CCC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)CCCC1 ZINC000078511533 230953911 /nfs/dbraw/zinc/95/39/11/230953911.db2.gz HIHTYQAUPHXULY-HNNXBMFYSA-N 0 0 379.457 2.179 50 30 GEEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000098035115 231003723 /nfs/dbraw/zinc/00/37/23/231003723.db2.gz PSFBEPOVEIOALP-JCKUYFFHSA-N 0 0 392.455 2.183 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005245742 531517443 /nfs/dbraw/zinc/51/74/43/531517443.db2.gz SZOFLSJRKLCEAJ-AYGAQVIVSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000001752521 531503878 /nfs/dbraw/zinc/50/38/78/531503878.db2.gz ZUTAJSYFCMOGSW-UHFFFAOYSA-N 0 0 376.869 2.414 50 30 GEEARN COc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1 ZINC000013544995 531561145 /nfs/dbraw/zinc/56/11/45/531561145.db2.gz RKRWQKUHJYGWLT-UHFFFAOYSA-N 0 0 381.479 2.249 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1 ZINC000017887457 531574299 /nfs/dbraw/zinc/57/42/99/531574299.db2.gz QEQWEPSMAXYXFG-OFXSGMSSSA-N 0 0 384.910 2.347 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc(F)c1 ZINC000004653747 203753572 /nfs/dbraw/zinc/75/35/72/203753572.db2.gz FXIWRQHUKKPZMH-OOSNJVJTSA-N 0 0 390.407 2.324 50 30 GEEARN C=CCNc1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)s1 ZINC000008924322 203774444 /nfs/dbraw/zinc/77/44/44/203774444.db2.gz NSSALHBOLMOVPJ-UHFFFAOYSA-N 0 0 385.496 2.039 50 30 GEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC ZINC000001300328 203900649 /nfs/dbraw/zinc/90/06/49/203900649.db2.gz JAUXKXWDEVADKU-OAQYLSRUSA-N 0 0 382.416 2.084 50 30 GEEARN CCOc1ccc(C2=C(N3CCOCC3)S/C(=C/C(=O)OC)C2=O)cc1 ZINC000001413123 203907625 /nfs/dbraw/zinc/90/76/25/203907625.db2.gz DFQXXQOOKLJFPC-NTCAYCPXSA-N 0 0 375.446 2.459 50 30 GEEARN N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000003221363 203990673 /nfs/dbraw/zinc/99/06/73/203990673.db2.gz PWTIEMHBMWMXKT-UHFFFAOYSA-N 0 0 399.472 2.150 50 30 GEEARN N#Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000003487030 204009901 /nfs/dbraw/zinc/00/99/01/204009901.db2.gz DGNSOODDCYQAMX-UHFFFAOYSA-N 0 0 384.461 2.393 50 30 GEEARN CCNc1nc(N=NCc2cc(OC)c(OC)c(OC)c2)nc(NCC)n1 ZINC000004857752 204083776 /nfs/dbraw/zinc/08/37/76/204083776.db2.gz MCKASLQIWUEBJV-KEBDBYFISA-N 0 0 375.433 2.207 50 30 GEEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004889383 204086699 /nfs/dbraw/zinc/08/66/99/204086699.db2.gz YFOAOCKUMBFALW-RBSFLKMASA-N 0 0 384.436 2.040 50 30 GEEARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCCCC#N ZINC000004485427 204047257 /nfs/dbraw/zinc/04/72/57/204047257.db2.gz OJCQNKUHYSXSQA-UHFFFAOYSA-N 0 0 394.522 2.473 50 30 GEEARN NC(=N[N+](=O)[O-])NN=Cc1ccc(OC(=O)c2cc(F)c(F)cc2Cl)cc1 ZINC000004512587 204049512 /nfs/dbraw/zinc/04/95/12/204049512.db2.gz YCHOUFAXOGUDSL-IFRROFPPSA-N 0 0 397.725 2.267 50 30 GEEARN CCOC(=O)c1ccc(-n2c3nc4ccccn4c(=O)c3cc(C#N)c2=O)cc1 ZINC000005152391 204115465 /nfs/dbraw/zinc/11/54/65/204115465.db2.gz UYACXKVHKSEGBS-UHFFFAOYSA-N 0 0 386.367 2.047 50 30 GEEARN CC(C)(C)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccccc5OCC#N)[C@@H]34)[C@@H]2C1=O ZINC000005205616 204119404 /nfs/dbraw/zinc/11/94/04/204119404.db2.gz OUEIHULMICTVNC-ZDBGYIDJSA-N 0 0 393.443 2.357 50 30 GEEARN COc1cc(C(=O)OCC#N)cc(CN2C(=O)c3ccccc3C2=O)c1OC ZINC000005242468 204121234 /nfs/dbraw/zinc/12/12/34/204121234.db2.gz RRBLRIVULQFMQB-UHFFFAOYSA-N 0 0 380.356 2.180 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000005225776 204121257 /nfs/dbraw/zinc/12/12/57/204121257.db2.gz DPVSWUOKBXEBRG-DCMULQSBSA-N 0 0 389.296 2.070 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005249801 204121650 /nfs/dbraw/zinc/12/16/50/204121650.db2.gz UXKBZXPAQVNTLF-JPHUNPSUSA-N 0 0 378.397 2.327 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005322296 204125452 /nfs/dbraw/zinc/12/54/52/204125452.db2.gz DRJLSAQNUJGWNJ-LMPADWOJSA-N 0 0 384.498 2.469 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C2/CSC[C@H]2NC(=O)c2ccccc2)cc1 ZINC000004951044 204096652 /nfs/dbraw/zinc/09/66/52/204096652.db2.gz RYKZPPBDIKJQDM-SBCIHWNMSA-N 0 0 389.502 2.175 50 30 GEEARN Cc1oc(-c2ccccc2C)nc1CS(=O)(=O)CC(=O)N(C)CCC#N ZINC000005058505 204108163 /nfs/dbraw/zinc/10/81/63/204108163.db2.gz MWKKEECZXHHPBP-UHFFFAOYSA-N 0 0 375.450 2.245 50 30 GEEARN N#CCSc1ccccc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000005959970 204159839 /nfs/dbraw/zinc/15/98/39/204159839.db2.gz PZQODKPZSJCDQR-UHFFFAOYSA-N 0 0 396.384 2.445 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1OC ZINC000005516481 204137479 /nfs/dbraw/zinc/13/74/79/204137479.db2.gz FXWDVIKESHPKTP-VWJITQGSSA-N 0 0 382.507 2.405 50 30 GEEARN CCOc1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1 ZINC000005673641 204145905 /nfs/dbraw/zinc/14/59/05/204145905.db2.gz PXZXQJUDRCVXQG-INIZCTEOSA-N 0 0 381.432 2.047 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000006810073 204210248 /nfs/dbraw/zinc/21/02/48/204210248.db2.gz AXRUBRXTUDYTEE-UHFFFAOYSA-N 0 0 382.445 2.227 50 30 GEEARN COc1ccc(N2CCN(C(=NC(C)=O)Nc3nc(C)cc(C)n3)CC2)cc1 ZINC000006275815 204173403 /nfs/dbraw/zinc/17/34/03/204173403.db2.gz QNACLDRTEBGZBZ-UHFFFAOYSA-N 0 0 382.468 2.239 50 30 GEEARN N#CCn1c(COC(=O)c2ccc3c(c2)OCCO3)nc2ccccc2c1=O ZINC000006949569 204228086 /nfs/dbraw/zinc/22/80/86/204228086.db2.gz MZCJUDFGUMKVJT-UHFFFAOYSA-N 0 0 377.356 2.048 50 30 GEEARN CNC(=O)[C@@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)c2ccccc2O1 ZINC000007253472 204237816 /nfs/dbraw/zinc/23/78/16/204237816.db2.gz OHAWRRODOXLBPQ-INIZCTEOSA-N 0 0 396.472 2.061 50 30 GEEARN Cc1nn(CC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)c(=O)c(C#N)c1C ZINC000007385494 204239820 /nfs/dbraw/zinc/23/98/20/204239820.db2.gz HXUSBZKUHPJIMS-FQEVSTJZSA-N 0 0 396.447 2.017 50 30 GEEARN COc1cccc([C@H](NS(=O)(=O)c2ccc(C#N)cc2)c2nccn2C)c1 ZINC000008746383 204287818 /nfs/dbraw/zinc/28/78/18/204287818.db2.gz YZXNPPQRBLSNMP-SFHVURJKSA-N 0 0 382.445 2.368 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCC2CCCC2)CC1 ZINC000008074829 204261819 /nfs/dbraw/zinc/26/18/19/204261819.db2.gz HYLJCEHAZYIQIZ-UHFFFAOYSA-N 0 0 375.494 2.362 50 30 GEEARN COc1ccc(/C=C2/S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)cc1 ZINC000009087451 204297826 /nfs/dbraw/zinc/29/78/26/204297826.db2.gz MADYFWLZXYMNQZ-XNTDXEJSSA-N 0 0 389.458 2.234 50 30 GEEARN CCN(Cc1cc(C#N)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000010431910 204334769 /nfs/dbraw/zinc/33/47/69/204334769.db2.gz YRYMOIWUTYKNLL-UHFFFAOYSA-N 0 0 393.422 2.204 50 30 GEEARN C=C1c2ccccc2C(=O)N1[C@@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000030939125 204899687 /nfs/dbraw/zinc/89/96/87/204899687.db2.gz NKTNQCXQDACIEG-INIZCTEOSA-N 0 0 387.443 2.117 50 30 GEEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 ZINC000040080501 205050286 /nfs/dbraw/zinc/05/02/86/205050286.db2.gz LVPZSHIPIRFBJA-SFHVURJKSA-N 0 0 390.399 2.459 50 30 GEEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2noc3ccccc32)CC1 ZINC000040087061 205050704 /nfs/dbraw/zinc/05/07/04/205050704.db2.gz WTMWPOBFWLKIOJ-UHFFFAOYSA-N 0 0 377.404 2.456 50 30 GEEARN N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1 ZINC000058218453 205169946 /nfs/dbraw/zinc/16/99/46/205169946.db2.gz NXQBBAKDWFITCV-UHFFFAOYSA-N 0 0 381.304 2.041 50 30 GEEARN Cc1noc(C)c1CN1CC2(CC1=O)CCN(C(=O)c1ccc(C#N)nc1)CC2 ZINC000091563413 205417388 /nfs/dbraw/zinc/41/73/88/205417388.db2.gz AGSMRQZCMZAVDB-UHFFFAOYSA-N 0 0 393.447 2.213 50 30 GEEARN N#Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)cc1 ZINC000049008215 205670121 /nfs/dbraw/zinc/67/01/21/205670121.db2.gz KQICXRGCEKCTNH-UHFFFAOYSA-N 0 0 386.371 2.194 50 30 GEEARN C=CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)OC1)[C@H]2c1ccc(C(C)C)cc1 ZINC000004496012 205748466 /nfs/dbraw/zinc/74/84/66/205748466.db2.gz CJGIGKJLYRTMAN-OAHLLOKOSA-N 0 0 379.416 2.214 50 30 GEEARN COc1ccc(CNC(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1OC ZINC000225488934 206050656 /nfs/dbraw/zinc/05/06/56/206050656.db2.gz UOBJJUBBKFKBNH-HNNXBMFYSA-N 0 0 397.435 2.118 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)[nH]c3ccccc32)C1 ZINC000225485997 206051813 /nfs/dbraw/zinc/05/18/13/206051813.db2.gz CNVYFHRWMNNCCU-ZDUSSCGKSA-N 0 0 375.388 2.286 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1 ZINC000225481230 206052210 /nfs/dbraw/zinc/05/22/10/206052210.db2.gz AJCXTJGDYBAOJY-DRDHIDPGSA-N 0 0 378.388 2.160 50 30 GEEARN N#Cc1cccc(Cl)c1S(=O)(=O)N1CCN(Cc2ccccn2)CC1 ZINC000225833350 206081040 /nfs/dbraw/zinc/08/10/40/206081040.db2.gz ZCAFHIFWVQAKLO-UHFFFAOYSA-N 0 0 376.869 2.113 50 30 GEEARN Cc1cccc(Cc2nnc(CCNS(=O)(=O)c3ccc(C#N)cc3)[nH]2)c1 ZINC000064969804 206106804 /nfs/dbraw/zinc/10/68/04/206106804.db2.gz WYCLEJZZHJIBID-UHFFFAOYSA-N 0 0 381.461 2.097 50 30 GEEARN C=CCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(Br)cc1 ZINC000004716175 206184342 /nfs/dbraw/zinc/18/43/42/206184342.db2.gz YLZGKCLFAQEZDW-ZDUSSCGKSA-N 0 0 376.214 2.454 50 30 GEEARN N#Cc1cc(F)c(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c(F)c1 ZINC000060197035 136155757 /nfs/dbraw/zinc/15/57/57/136155757.db2.gz WQORIDBAHPRGBG-UHFFFAOYSA-N 0 0 387.415 2.228 50 30 GEEARN Cc1ccccc1[C@@H]1C[C@H]1NC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000121530816 136192373 /nfs/dbraw/zinc/19/23/73/136192373.db2.gz ZXZKPYYPGQDFEC-RYQLBKOJSA-N 0 0 376.464 2.433 50 30 GEEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000004812196 136193979 /nfs/dbraw/zinc/19/39/79/136193979.db2.gz DTBZKPPLQHXOLR-HRCADAONSA-N 0 0 381.480 2.482 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2nc(N)c3ccccc3n2)CC1 ZINC000022137197 136203550 /nfs/dbraw/zinc/20/35/50/136203550.db2.gz QHLDGFSWAOPXQM-UHFFFAOYSA-N 0 0 389.419 2.314 50 30 GEEARN C#CCNC(=O)c1ccccc1NC(=O)CN1C(=O)CSc2ccccc21 ZINC000066287822 518286116 /nfs/dbraw/zinc/28/61/16/518286116.db2.gz VZVHTJVPWVWIGF-UHFFFAOYSA-N 0 0 379.441 2.127 50 30 GEEARN C#Cc1cccc(NC(=O)CN(C)C(=O)Nc2snc(C)c2C(=O)OC)c1 ZINC000056334036 518362878 /nfs/dbraw/zinc/36/28/78/518362878.db2.gz BKDYKYVXBDZCTR-UHFFFAOYSA-N 0 0 386.433 2.322 50 30 GEEARN C=C(C)CSc1nnc(Cn2c(=O)c3c4c(sc3n(C)c2=O)CCC4)o1 ZINC000032096759 518626199 /nfs/dbraw/zinc/62/61/99/518626199.db2.gz PDGLBQQURLNNQI-UHFFFAOYSA-N 0 0 390.490 2.350 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055074302 518764602 /nfs/dbraw/zinc/76/46/02/518764602.db2.gz WAAIPMGWQSYDMP-RQMBKDMJSA-N 0 0 383.492 2.100 50 30 GEEARN C=CCN1C(=O)C(=CN[C@@H](CC)Cc2c[nH]c3ccccc23)C(=O)NC1=S ZINC000006160337 518822545 /nfs/dbraw/zinc/82/25/45/518822545.db2.gz SVRBEFGOEQGXMW-AOHITCTBSA-N 0 0 382.489 2.392 50 30 GEEARN C=CCN1C(=O)/C(=C/c2ccc(OS(C)(=O)=O)c(OC)c2)SC1=S ZINC000033398522 518827206 /nfs/dbraw/zinc/82/72/06/518827206.db2.gz PXOQHCZNSBSPTB-LCYFTJDESA-N 0 0 385.488 2.421 50 30 GEEARN C=CCN1C(=O)[N-]C(=O)C(=C(CC)NC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020290668 518838509 /nfs/dbraw/zinc/83/85/09/518838509.db2.gz UBSXBSPTCPSYBH-VHEBQXMUSA-N 0 0 396.491 2.169 50 30 GEEARN C=CCN1CC2(CCC1=O)CCN(S(=O)(=O)c1cccc(OC)c1)CC2 ZINC000091859070 518859491 /nfs/dbraw/zinc/85/94/91/518859491.db2.gz GTCWGIKGUYPUOF-UHFFFAOYSA-N 0 0 378.494 2.275 50 30 GEEARN C=CCNC(=O)[C@H]1C[C@H](c2ccc(OC)c(OC)c2)CN(C(=O)NCC)C1 ZINC000034710997 518930810 /nfs/dbraw/zinc/93/08/10/518930810.db2.gz IELKFNCXDGHZCW-HOTGVXAUSA-N 0 0 375.469 2.141 50 30 GEEARN C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccnc1 ZINC000072191601 519182218 /nfs/dbraw/zinc/18/22/18/519182218.db2.gz NUIYERPCUQRHBE-UHFFFAOYSA-N 0 0 398.448 2.113 50 30 GEEARN C=CCn1c(SCC(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1 ZINC000017077549 519228313 /nfs/dbraw/zinc/22/83/13/519228313.db2.gz RONCDESTLUZZFN-UHFFFAOYSA-N 0 0 379.438 2.422 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000013554561 519448387 /nfs/dbraw/zinc/44/83/87/519448387.db2.gz NHSXBBKITZPMQS-MCYOWCNASA-N 0 0 384.498 2.121 50 30 GEEARN CC(=O)Nc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2CC(C)(C)CC3=O)cc1 ZINC000100130201 519733640 /nfs/dbraw/zinc/73/36/40/519733640.db2.gz JGMOQEUEQYEURR-HNNXBMFYSA-N 0 0 394.431 2.222 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 ZINC000009377615 519807697 /nfs/dbraw/zinc/80/76/97/519807697.db2.gz BUUYLYSAHZKMEA-LJQANCHMSA-N 0 0 396.476 2.255 50 30 GEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)CC3CCCC3)CC2)C(=O)C1 ZINC000100424006 520253035 /nfs/dbraw/zinc/25/30/35/520253035.db2.gz XNRIGTAJJRQLOT-UHFFFAOYSA-N 0 0 389.540 2.143 50 30 GEEARN CCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020609463 520529705 /nfs/dbraw/zinc/52/97/05/520529705.db2.gz RXFZBWNJPQIQCZ-OAQYLSRUSA-N 0 0 382.416 2.283 50 30 GEEARN CCOc1cc(C=Nn2c(=O)[nH]c3c4ccc(OC)cc4[nH]c3c2=O)ccc1O ZINC000009331108 520643495 /nfs/dbraw/zinc/64/34/95/520643495.db2.gz ZJSXDMYETGCBRD-UFFVCSGVSA-N 0 0 394.387 2.166 50 30 GEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1 ZINC000004135227 520854694 /nfs/dbraw/zinc/85/46/94/520854694.db2.gz YWIJOSWAUWMZBZ-CIAFOILYSA-N 0 0 398.467 2.314 50 30 GEEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3oc(C)nc3C)nc2c1 ZINC000103046910 521691023 /nfs/dbraw/zinc/69/10/23/521691023.db2.gz DYZXGRYHTLMNPT-JYRVWZFOSA-N 0 0 376.390 2.183 50 30 GEEARN CNC(=O)c1nnn(N=Cc2ccccc2)c1OCC(=O)c1ccc(C)cc1 ZINC000033337989 521928510 /nfs/dbraw/zinc/92/85/10/521928510.db2.gz KOXIRYYRIGJABO-UUYOSTAYSA-N 0 0 377.404 2.090 50 30 GEEARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)NC1(C#N)CCCC1 ZINC000008237971 522506950 /nfs/dbraw/zinc/50/69/50/522506950.db2.gz WZGUDILTZBLIOH-UHFFFAOYSA-N 0 0 398.385 2.408 50 30 GEEARN COC(=O)C(C(=O)CSc1nnc(C2CC2)n1C)=C1Nc2ccccc2N1 ZINC000007235262 522745410 /nfs/dbraw/zinc/74/54/10/522745410.db2.gz SWIFGXNLRKYNKQ-UHFFFAOYSA-N 0 0 385.449 2.276 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1 ZINC000103922647 523788951 /nfs/dbraw/zinc/78/89/51/523788951.db2.gz FLXAQNBMUIDTIY-SELCWUDQSA-N 0 0 382.416 2.467 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000016741194 523819429 /nfs/dbraw/zinc/81/94/29/523819429.db2.gz WZKHNUJEAGAYLU-MDXPNVGLSA-N 0 0 382.507 2.261 50 30 GEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000095346225 524381417 /nfs/dbraw/zinc/38/14/17/524381417.db2.gz IAVIITYUVRSLLI-PLDZJGDPSA-N 0 0 382.507 2.343 50 30 GEEARN COc1ccc(N2C[C@H](C(=O)N3CCC(C#N)(N4CCCC4)CC3)CC2=O)cc1 ZINC000095464819 524444380 /nfs/dbraw/zinc/44/43/80/524444380.db2.gz SBIGECVLGOTBMR-QGZVFWFLSA-N 0 0 396.491 2.029 50 30 GEEARN C[C@H]1c2nc(N)nc(-c3ccncc3)c2CN1C(=O)C1=CC(=O)CC(C)(C)O1 ZINC000065508333 525133379 /nfs/dbraw/zinc/13/33/79/525133379.db2.gz AJEVQODVWUTUIF-NSHDSACASA-N 0 0 379.420 2.176 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000005457981 525390140 /nfs/dbraw/zinc/39/01/40/525390140.db2.gz TYLTWFDBNDVDPG-IBGZPJMESA-N 0 0 394.427 2.410 50 30 GEEARN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(N)s2)c1C#N ZINC000008185469 525683710 /nfs/dbraw/zinc/68/37/10/525683710.db2.gz ZGVMEQZRXBGJST-LLVKDONJSA-N 0 0 392.510 2.320 50 30 GEEARN C[C@@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N1CCCC1=O)C1CC1 ZINC000010611755 525739892 /nfs/dbraw/zinc/73/98/92/525739892.db2.gz NVGVPXLUJPRMFX-IBGZPJMESA-N 0 0 389.839 2.432 50 30 GEEARN C[C@@H](C#N)OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000007813628 526238914 /nfs/dbraw/zinc/23/89/14/526238914.db2.gz OJIZUTSXKFNBFN-LBPRGKRZSA-N 0 0 380.447 2.407 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCCCn2cnc3ccccc32)c1 ZINC000008174445 526674577 /nfs/dbraw/zinc/67/45/77/526674577.db2.gz YSUNHTKQDYSMQF-UHFFFAOYSA-N 0 0 398.488 2.321 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000100466207 526952268 /nfs/dbraw/zinc/95/22/68/526952268.db2.gz YUOPMHCHMOBJSS-UYTDBDHRSA-N 0 0 386.335 2.148 50 30 GEEARN O=C1C=CC(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc21 ZINC000100846335 526960736 /nfs/dbraw/zinc/96/07/36/526960736.db2.gz AMGIQDBUIBWLLA-ZBJSNUHESA-N 0 0 397.456 2.276 50 30 GEEARN O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\NC(=S)NCc2ccccc2)c1 ZINC000033651519 527362286 /nfs/dbraw/zinc/36/22/86/527362286.db2.gz PBALPOIYSCRLGA-STZFKDTASA-N 0 0 399.476 2.430 50 30 GEEARN O=C(Nc1nnc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)s1)C(F)(F)F ZINC000033434163 527488287 /nfs/dbraw/zinc/48/82/87/527488287.db2.gz DRJXQSSBKHMMPW-BDAKNGLRSA-N 0 0 385.371 2.474 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000048273778 570226016 /nfs/dbraw/zinc/22/60/16/570226016.db2.gz CJOTUDOYASBCSS-MRXNPFEDSA-N 0 0 396.532 2.356 50 30 GEEARN C=CCN1c2ccc(Cl)cc2[C@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000009871992 570227415 /nfs/dbraw/zinc/22/74/15/570227415.db2.gz PHLYIIIEEYFJHB-INIZCTEOSA-N 0 0 378.841 2.028 50 30 GEEARN C[C@H](O/N=C\c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000019901035 570228712 /nfs/dbraw/zinc/22/87/12/570228712.db2.gz GEWHHMKHFXVGSP-HSMAQGNYSA-N 0 0 397.431 2.242 50 30 GEEARN COc1cccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 ZINC000000921939 570229951 /nfs/dbraw/zinc/22/99/51/570229951.db2.gz PUWORKLGZCYWGJ-OAHLLOKOSA-N 0 0 387.395 2.247 50 30 GEEARN C=C(C)Cn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000001263850 570251776 /nfs/dbraw/zinc/25/17/76/570251776.db2.gz HVEFFQCCBZFNND-UHFFFAOYSA-N 0 0 393.491 2.459 50 30 GEEARN Cc1cc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)no1 ZINC000113561640 570271590 /nfs/dbraw/zinc/27/15/90/570271590.db2.gz NGENINLSYMKBBZ-GFCCVEGCSA-N 0 0 394.416 2.005 50 30 GEEARN CN(CC(=O)N(Cc1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N ZINC000012921232 570295092 /nfs/dbraw/zinc/29/50/92/570295092.db2.gz WNILIOWSXDJEEX-UHFFFAOYSA-N 0 0 383.473 2.370 50 30 GEEARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O ZINC000012936172 570310924 /nfs/dbraw/zinc/31/09/24/570310924.db2.gz IEMLXOYTMZVVAJ-UTKZUKDTSA-N 0 0 397.406 2.294 50 30 GEEARN CC[N-]C(=S)[NH+]=C(NCc1ccc2c(c1)OCO2)Nc1nc(C)cc(C)n1 ZINC000002860728 570311373 /nfs/dbraw/zinc/31/13/73/570311373.db2.gz BZGLESDMDQTUSM-UHFFFAOYSA-N 0 0 386.481 2.274 50 30 GEEARN COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1F ZINC000023805167 570332716 /nfs/dbraw/zinc/33/27/16/570332716.db2.gz OOWOROTXECXNMK-UHFFFAOYSA-N 0 0 389.452 2.212 50 30 GEEARN COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](Oc2cc(C#N)ccn2)C1 ZINC000575613222 570338518 /nfs/dbraw/zinc/33/85/18/570338518.db2.gz PSHXWLFXDZTWDA-HNNXBMFYSA-N 0 0 391.424 2.333 50 30 GEEARN COc1ccccc1CN(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000025449367 570413931 /nfs/dbraw/zinc/41/39/31/570413931.db2.gz KFOIIILVUBIKNL-UHFFFAOYSA-N 0 0 387.461 2.159 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239403141 570429783 /nfs/dbraw/zinc/42/97/83/570429783.db2.gz RNKCJFOKJLSLEY-NYUBLWNDSA-N 0 0 390.407 2.324 50 30 GEEARN C=CCn1c(SCC(=O)N2CCN(C)CC2)nc2cc(Cl)ccc2c1=O ZINC000089382576 570446898 /nfs/dbraw/zinc/44/68/98/570446898.db2.gz RHXVKBXLCXMLOV-UHFFFAOYSA-N 0 0 392.912 2.102 50 30 GEEARN C#CCN(Cc1ccco1)C(=O)NCCC(=O)N1CCOc2ccccc2C1 ZINC000072281560 570466025 /nfs/dbraw/zinc/46/60/25/570466025.db2.gz FCAHZCCUMUZQLY-UHFFFAOYSA-N 0 0 381.432 2.236 50 30 GEEARN CC(=NNc1nnc(SCC(=O)OC(C)C)[nH]1)c1ccc2c(c1)OCO2 ZINC000006884018 570498255 /nfs/dbraw/zinc/49/82/55/570498255.db2.gz RVRXWLYOCLFBMR-ZDLGFXPLSA-N 0 0 377.426 2.413 50 30 GEEARN Cc1ccc2c(c1)CCCN2C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000022963711 570513298 /nfs/dbraw/zinc/51/32/98/570513298.db2.gz ZZQLPQKEYWZVHS-UHFFFAOYSA-N 0 0 383.473 2.467 50 30 GEEARN COC[C@@H](C)N1CCN([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1 ZINC000072308096 570525794 /nfs/dbraw/zinc/52/57/94/570525794.db2.gz GQAFRJMSSXLLIF-IAGOWNOFSA-N 0 0 376.476 2.113 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000009244014 570553474 /nfs/dbraw/zinc/55/34/74/570553474.db2.gz ISVNCFQAAYJQIC-INIZCTEOSA-N 0 0 389.429 2.041 50 30 GEEARN Cn1c2nc(SCCCC#N)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000012427897 570657684 /nfs/dbraw/zinc/65/76/84/570657684.db2.gz GSDIPVFJRICBLL-UHFFFAOYSA-N 0 0 387.440 2.017 50 30 GEEARN CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000012421105 570672685 /nfs/dbraw/zinc/67/26/85/570672685.db2.gz PZHCNJANHJPEOE-UHFFFAOYSA-N 0 0 390.465 2.446 50 30 GEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)c1 ZINC000005799844 570693064 /nfs/dbraw/zinc/69/30/64/570693064.db2.gz RJVBZLALSQCCHQ-WOOAAIBNSA-N 0 0 395.459 2.464 50 30 GEEARN CC(C)(C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)nc1C#N ZINC000072401868 570738858 /nfs/dbraw/zinc/73/88/58/570738858.db2.gz PSYSKIFEPBKDJV-UHFFFAOYSA-N 0 0 380.426 2.038 50 30 GEEARN CN(CC(=O)N1CCC[C@@H]2CCCC[C@@H]21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000025530110 570757818 /nfs/dbraw/zinc/75/78/18/570757818.db2.gz MKICSNVQSGFYQH-WMZOPIPTSA-N 0 0 375.494 2.360 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccccc2)C1C(=O)c1ccc(C)cc1 ZINC000013132371 570763322 /nfs/dbraw/zinc/76/33/22/570763322.db2.gz VFDULVPMJZSIHN-KRWDZBQOSA-N 0 0 375.388 2.306 50 30 GEEARN N#CCNC(=O)C[C@H](c1coc2ccccc2c1=O)c1cc2c(cc1O)OCO2 ZINC000524731607 570766302 /nfs/dbraw/zinc/76/63/02/570766302.db2.gz DNGFSPYICNGLFB-ZDUSSCGKSA-N 0 0 392.367 2.389 50 30 GEEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000032760374 570795550 /nfs/dbraw/zinc/79/55/50/570795550.db2.gz GXOFUQUKDLMDOU-LBPRGKRZSA-N 0 0 386.857 2.187 50 30 GEEARN O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccn1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200797 570808975 /nfs/dbraw/zinc/80/89/75/570808975.db2.gz YPBPOFHDUHOTJG-HWPZZCPQSA-N 0 0 376.372 2.009 50 30 GEEARN C=CCn1c(SCC(=O)NCCc2ccccc2)nc2ncccc2c1=O ZINC000031615078 570817793 /nfs/dbraw/zinc/81/77/93/570817793.db2.gz YYWWHTLPEPXFDT-UHFFFAOYSA-N 0 0 380.473 2.429 50 30 GEEARN COc1ccc(NN=C2C[C@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000102094028 570840821 /nfs/dbraw/zinc/84/08/21/570840821.db2.gz RZMFFBIAAJKIDF-PFKVCDDJSA-N 0 0 379.372 2.075 50 30 GEEARN N#C[C@H]1CC[C@H](NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1 ZINC000170598039 570855991 /nfs/dbraw/zinc/85/59/91/570855991.db2.gz CKNQLCZQEHOZAE-JSGCOSHPSA-N 0 0 380.425 2.486 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)NC[C@@H]2Cc3cccc(-c4ncccn4)c3O2)O1 ZINC000015071948 570877276 /nfs/dbraw/zinc/87/72/76/570877276.db2.gz KUUJGTIUNXIPAS-HNNXBMFYSA-N 0 0 379.416 2.215 50 30 GEEARN C[C@](C#N)(NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CC1 ZINC000032910449 570911883 /nfs/dbraw/zinc/91/18/83/570911883.db2.gz DNTJCNOJFZGVNI-LJQANCHMSA-N 0 0 394.460 2.009 50 30 GEEARN CC[C@@H](C)C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000047312391 570953178 /nfs/dbraw/zinc/95/31/78/570953178.db2.gz CLKUDWQAZBBIRE-CYBMUJFWSA-N 0 0 386.408 2.044 50 30 GEEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](C)O)nc2c1=O ZINC000072475241 570972356 /nfs/dbraw/zinc/97/23/56/570972356.db2.gz IIBZOUCTAPZUNE-GFCCVEGCSA-N 0 0 386.839 2.113 50 30 GEEARN Cc1cc(C)n(C[C@@H](C)CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1 ZINC000044654421 570976049 /nfs/dbraw/zinc/97/60/49/570976049.db2.gz KMUDOCJPYNSJJK-ZDUSSCGKSA-N 0 0 393.495 2.416 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000019369857 570980516 /nfs/dbraw/zinc/98/05/16/570980516.db2.gz GDIBNECIVAXMBB-GOSISDBHSA-N 0 0 382.416 2.190 50 30 GEEARN C=CCNc1nc(C(=O)O[C@H](C(=O)N2CCOCC2)c2ccccc2)cs1 ZINC000012766874 571017057 /nfs/dbraw/zinc/01/70/57/571017057.db2.gz AFXGVJVGSWLBBQ-INIZCTEOSA-N 0 0 387.461 2.498 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046074505 571019859 /nfs/dbraw/zinc/01/98/59/571019859.db2.gz FHRPCZDEKRWIBS-VIFPVBQESA-N 0 0 392.387 2.391 50 30 GEEARN COC[C@@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 ZINC000084640327 571028542 /nfs/dbraw/zinc/02/85/42/571028542.db2.gz WAJFPAUERIQXDH-LJQANCHMSA-N 0 0 393.509 2.298 50 30 GEEARN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4[C@@H](C)[C@@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000096023701 571095884 /nfs/dbraw/zinc/09/58/84/571095884.db2.gz OKSYGNZRHZRPCI-UAWKXHJYSA-N 0 0 392.492 2.499 50 30 GEEARN C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005268025 531518517 /nfs/dbraw/zinc/51/85/17/531518517.db2.gz LTAGUYOTAQUQDI-MKRGEVTBSA-N 0 0 378.519 2.292 50 30 GEEARN COC(=O)C1=C(C(C)=O)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1 ZINC000000718982 531499727 /nfs/dbraw/zinc/49/97/27/531499727.db2.gz KPXIXMSIKOTNQI-LBPRGKRZSA-N 0 0 378.186 2.063 50 30 GEEARN C=CCN1C(=NC(=O)CSCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005266665 531518948 /nfs/dbraw/zinc/51/89/48/531518948.db2.gz AJCSKQVOOAHWCY-PLDZJGDPSA-N 0 0 396.559 2.203 50 30 GEEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21 ZINC000002493127 531503112 /nfs/dbraw/zinc/50/31/12/531503112.db2.gz DZMGEAWDGWKILR-GOSISDBHSA-N 0 0 385.217 2.285 50 30 GEEARN C=CCSc1nnc(NC(=O)CCNS(=O)(=O)c2ccccc2)s1 ZINC000006588902 531528076 /nfs/dbraw/zinc/52/80/76/531528076.db2.gz UCPRHIJPUZLWGC-UHFFFAOYSA-N 0 0 384.508 2.123 50 30 GEEARN CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000006743017 531532318 /nfs/dbraw/zinc/53/23/18/531532318.db2.gz NAEDBKVEAQACJY-GFCCVEGCSA-N 0 0 381.523 2.499 50 30 GEEARN Oc1ccc(Br)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000009235965 531550496 /nfs/dbraw/zinc/55/04/96/531550496.db2.gz XBXZSQDYFQRVRS-UFWORHAWSA-N 0 0 396.220 2.366 50 30 GEEARN CCOc1cc(C#N)ccc1OS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000012880556 531556451 /nfs/dbraw/zinc/55/64/51/531556451.db2.gz YXWOJBBXZUBSNK-UHFFFAOYSA-N 0 0 381.431 2.128 50 30 GEEARN CO/N=C/NC(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000013143253 531558281 /nfs/dbraw/zinc/55/82/81/531558281.db2.gz NQOANFHWAGWBBY-MRVPVSSYSA-N 0 0 379.726 2.017 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)C1CC1 ZINC000015894431 531567359 /nfs/dbraw/zinc/56/73/59/531567359.db2.gz QEQWEPSMAXYXFG-IAOFPLEJSA-N 0 0 384.910 2.347 50 30 GEEARN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCCCC2)C(=O)O1 ZINC000198711034 532481972 /nfs/dbraw/zinc/48/19/72/532481972.db2.gz WLFUMCJXRQNARP-GHMZBOCLSA-N 0 0 386.242 2.398 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OC)cc2)n(C)c1=O ZINC000008657263 203774284 /nfs/dbraw/zinc/77/42/84/203774284.db2.gz IMFFOJLIMSMFSA-AWEZNQCLSA-N 0 0 395.463 2.269 50 30 GEEARN CC1(C)NC(=O)N(C[C@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O ZINC000000864178 203860577 /nfs/dbraw/zinc/86/05/77/203860577.db2.gz WFQWWHMRNUXVGT-KRWDZBQOSA-N 0 0 379.416 2.295 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c(C)c1 ZINC000002626937 203951952 /nfs/dbraw/zinc/95/19/52/203951952.db2.gz VIQQBPQFGUAUQT-UHFFFAOYSA-N 0 0 383.473 2.322 50 30 GEEARN N#Cc1ccc(OCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)cc1 ZINC000003456075 204007568 /nfs/dbraw/zinc/00/75/68/204007568.db2.gz NINHFCQAFOXJOL-QGZVFWFLSA-N 0 0 376.478 2.285 50 30 GEEARN O=S1(=O)N=C(N/N=C/c2cc(Br)ccc2O)c2ccccc21 ZINC000003663818 204018914 /nfs/dbraw/zinc/01/89/14/204018914.db2.gz SCCQLMZABUPXMZ-LZYBPNLTSA-N 0 0 380.223 2.227 50 30 GEEARN COc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005175452 204116391 /nfs/dbraw/zinc/11/63/91/204116391.db2.gz GGWIBZPXAZOTKK-HNNXBMFYSA-N 0 0 397.431 2.281 50 30 GEEARN COCCN1C(=O)/C(=C\c2nc(C#N)c(N3CCCCC3)o2)SC1=S ZINC000005163180 204116888 /nfs/dbraw/zinc/11/68/88/204116888.db2.gz FCTJPTBNTUNSOR-FMIVXFBMSA-N 0 0 378.479 2.384 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005302572 204124720 /nfs/dbraw/zinc/12/47/20/204124720.db2.gz TVQWRDBNLYKNQK-JYTLGYECSA-N 0 0 396.534 2.338 50 30 GEEARN COC(=O)[C@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000005344973 204127115 /nfs/dbraw/zinc/12/71/15/204127115.db2.gz ZYTZACKMGIZJJN-GJZGRUSLSA-N 0 0 396.509 2.100 50 30 GEEARN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004990855 204100471 /nfs/dbraw/zinc/10/04/71/204100471.db2.gz YBHUKMSNGBTTCX-HNNXBMFYSA-N 0 0 397.431 2.281 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2 ZINC000005018746 204103088 /nfs/dbraw/zinc/10/30/88/204103088.db2.gz PDYKCESWLXSGKS-UHFFFAOYSA-N 0 0 383.316 2.033 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000005897109 204156414 /nfs/dbraw/zinc/15/64/14/204156414.db2.gz QRAKGSLTBHTIOE-UHFFFAOYSA-N 0 0 378.435 2.039 50 30 GEEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000005407789 204130768 /nfs/dbraw/zinc/13/07/68/204130768.db2.gz IGTWOKSPPRVXBR-KRWDZBQOSA-N 0 0 386.477 2.003 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1OC ZINC000005516479 204137874 /nfs/dbraw/zinc/13/78/74/204137874.db2.gz FXWDVIKESHPKTP-MDXPNVGLSA-N 0 0 382.507 2.405 50 30 GEEARN N#Cc1ccccc1CSCCNC(=O)Cn1cnc2ccccc2c1=O ZINC000007649069 204245216 /nfs/dbraw/zinc/24/52/16/204245216.db2.gz DKPCACXYUDJFSR-UHFFFAOYSA-N 0 0 378.457 2.318 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000007801704 204251091 /nfs/dbraw/zinc/25/10/91/204251091.db2.gz USTCCPAJZSCTRA-NRFANRHFSA-N 0 0 387.480 2.312 50 30 GEEARN COc1ccc(OC)c2c1CN(C(=O)[C@H](C)Oc1ccc(C#N)cc1)C[C@@H]2O ZINC000008705957 204284946 /nfs/dbraw/zinc/28/49/46/204284946.db2.gz PFBUFSCKGGZNLW-GUYCJALGSA-N 0 0 382.416 2.419 50 30 GEEARN CCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCCC#N ZINC000008778796 204289409 /nfs/dbraw/zinc/28/94/09/204289409.db2.gz MUVRBLVOYRNZRV-UHFFFAOYSA-N 0 0 380.495 2.083 50 30 GEEARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(C#N)cc1[N+](=O)[O-] ZINC000008777279 204289596 /nfs/dbraw/zinc/28/95/96/204289596.db2.gz XYOMLISQIISTSS-UHFFFAOYSA-N 0 0 395.419 2.378 50 30 GEEARN CCN(Cc1ccc(C#N)cc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008943002 204294753 /nfs/dbraw/zinc/29/47/53/204294753.db2.gz VRPKDVGCKOHMRU-UHFFFAOYSA-N 0 0 393.422 2.204 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1 ZINC000035597579 204268988 /nfs/dbraw/zinc/26/89/88/204268988.db2.gz PFNORHNERCSXSM-UHFFFAOYSA-N 0 0 395.824 2.078 50 30 GEEARN CCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008386817 204273985 /nfs/dbraw/zinc/27/39/85/204273985.db2.gz PWURXABIMYXANS-UHFFFAOYSA-N 0 0 395.529 2.141 50 30 GEEARN CC(=O)c1ccc(N2C(=NC(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000013115556 204480975 /nfs/dbraw/zinc/48/09/75/204480975.db2.gz ZPJZNVUXPMEGSV-PLDZJGDPSA-N 0 0 380.491 2.147 50 30 GEEARN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(C)=O)CC3)o2)cc1OC ZINC000021799757 204765553 /nfs/dbraw/zinc/76/55/53/204765553.db2.gz IIVPTTRJPLETAH-FNORWQNLSA-N 0 0 382.420 2.402 50 30 GEEARN Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000021914356 204768899 /nfs/dbraw/zinc/76/88/99/204768899.db2.gz ZSVGZRRKFGUQMU-HNNXBMFYSA-N 0 0 377.404 2.291 50 30 GEEARN CCOC(=O)N1CCC(NC(=O)COc2ccc(C#N)cc2OCC)CC1 ZINC000024472450 204821290 /nfs/dbraw/zinc/82/12/90/204821290.db2.gz CPJMFWYMRWWUCI-UHFFFAOYSA-N 0 0 375.425 2.073 50 30 GEEARN O=S(=O)(N=C1NCN(CCc2cccs2)CN1)c1ccc(Cl)cc1 ZINC000030874802 204898999 /nfs/dbraw/zinc/89/89/99/204898999.db2.gz MAPBZGVFTBUKCM-UHFFFAOYSA-N 0 0 384.914 2.099 50 30 GEEARN C[C@@H](NC(=O)C(=O)NCC1CCN(c2ncccc2C#N)CC1)c1ccccc1 ZINC000070896650 205024736 /nfs/dbraw/zinc/02/47/36/205024736.db2.gz WEZRZDPNHOAIFB-MRXNPFEDSA-N 0 0 391.475 2.163 50 30 GEEARN COc1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Cl ZINC000100418415 205608245 /nfs/dbraw/zinc/60/82/45/205608245.db2.gz RXLAMERNRKZAME-SECBINFHSA-N 0 0 378.812 2.439 50 30 GEEARN N#Cc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c1 ZINC000049008212 205669845 /nfs/dbraw/zinc/66/98/45/205669845.db2.gz JRMQOJUTXJELBW-UHFFFAOYSA-N 0 0 386.371 2.194 50 30 GEEARN C=C(C)COc1ccccc1-n1c(C)c(C)n2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000004945177 205756031 /nfs/dbraw/zinc/75/60/31/205756031.db2.gz BJSNWVNGQHBQFD-UHFFFAOYSA-N 0 0 393.447 2.247 50 30 GEEARN N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000007238978 205785198 /nfs/dbraw/zinc/78/51/98/205785198.db2.gz JHKFLLDXTDXQSW-UHFFFAOYSA-N 0 0 389.389 2.280 50 30 GEEARN N#Cc1ccc(Oc2cccc(NC(=O)NC[C@H]3CCS(=O)(=O)C3)c2)nc1 ZINC000225411385 206045605 /nfs/dbraw/zinc/04/56/05/206045605.db2.gz LSHDGGHSSKQGCK-CQSZACIVSA-N 0 0 386.433 2.302 50 30 GEEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)CN2CCC(C(N)=O)CC2)c1C#N ZINC000029121322 206053677 /nfs/dbraw/zinc/05/36/77/206053677.db2.gz RLCGPJKAZLPGOC-UHFFFAOYSA-N 0 0 379.464 2.102 50 30 GEEARN Cc1nnnn1-c1ccc(F)c(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)c1 ZINC000060381063 206101996 /nfs/dbraw/zinc/10/19/96/206101996.db2.gz LEMVRMKOBBNEQN-UHFFFAOYSA-N 0 0 392.803 2.436 50 30 GEEARN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000032754724 206095177 /nfs/dbraw/zinc/09/51/77/206095177.db2.gz BSRPLPJAPWKFDX-MRXNPFEDSA-N 0 0 385.468 2.001 50 30 GEEARN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000252523035 206141616 /nfs/dbraw/zinc/14/16/16/206141616.db2.gz BRGBEQWXVUCGMI-XLPNERPQSA-N 0 0 394.431 2.383 50 30 GEEARN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000252523036 206142211 /nfs/dbraw/zinc/14/22/11/206142211.db2.gz BRGBEQWXVUCGMI-XMDUPGNXSA-N 0 0 394.431 2.383 50 30 GEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3ccccc3F)CC2)nc2cccnc21 ZINC000064579077 206224667 /nfs/dbraw/zinc/22/46/67/206224667.db2.gz AAEHTLZEBHXXTB-UHFFFAOYSA-N 0 0 393.422 2.079 50 30 GEEARN COC(=O)COc1ccc(C(=O)NCc2c3c(nn2C)CCCC3)cc1OC ZINC000328594169 533554957 /nfs/dbraw/zinc/55/49/57/533554957.db2.gz VYGPNNQINCLVHY-UHFFFAOYSA-N 0 0 387.436 2.364 50 30 GEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000040051038 132393310 /nfs/dbraw/zinc/39/33/10/132393310.db2.gz LJHIVQZHSVNBGT-UHFFFAOYSA-N 0 0 386.415 2.479 50 30 GEEARN COc1nc2c(cc1C(=O)NC1CCN(c3ncccc3C#N)CC1)CCC2 ZINC000092062517 136177614 /nfs/dbraw/zinc/17/76/14/136177614.db2.gz IIJRFNIYEKWUMD-UHFFFAOYSA-N 0 0 377.448 2.244 50 30 GEEARN C#Cc1cccc(NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)c2ccco2)c1 ZINC000058227563 518363067 /nfs/dbraw/zinc/36/30/67/518363067.db2.gz RERIFQQLNFATRR-QGZVFWFLSA-N 0 0 379.416 2.011 50 30 GEEARN C=C(Br)CNC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000058407490 518581848 /nfs/dbraw/zinc/58/18/48/518581848.db2.gz BPOWLFVNMWKOGE-HWPZZCPQSA-N 0 0 386.290 2.148 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OC)cc2)n(C)c1=O ZINC000012373995 518637427 /nfs/dbraw/zinc/63/74/27/518637427.db2.gz UQHSNBCUBPYNJO-UHFFFAOYSA-N 0 0 381.436 2.023 50 30 GEEARN C=CCC[C@@H](O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207274 518712830 /nfs/dbraw/zinc/71/28/30/518712830.db2.gz BISYKOBYPFGAED-GFCCVEGCSA-N 0 0 379.482 2.229 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@H](O)COCC ZINC000036158780 518800476 /nfs/dbraw/zinc/80/04/76/518800476.db2.gz NYRYKPAVQNYMNG-ZDUSSCGKSA-N 0 0 377.510 2.249 50 30 GEEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)COC(=O)CCC ZINC000036204843 518801001 /nfs/dbraw/zinc/80/10/01/518801001.db2.gz UDNKBPJAJAVLLH-CQSZACIVSA-N 0 0 393.509 2.294 50 30 GEEARN C=CCN1C(=O)C(=O)N(Cc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O ZINC000008428131 518835860 /nfs/dbraw/zinc/83/58/60/518835860.db2.gz UQARDGYQOMOGDZ-UHFFFAOYSA-N 0 0 393.399 2.424 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(C)c3C)c(=O)c21 ZINC000065132976 518837032 /nfs/dbraw/zinc/83/70/32/518837032.db2.gz QHBSBIKALLBWSX-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)CCn1cnc2ccccc2c1=O ZINC000032493568 518939218 /nfs/dbraw/zinc/93/92/18/518939218.db2.gz YTKJIMINFCNJNG-UHFFFAOYSA-N 0 0 376.416 2.341 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000012374048 519155871 /nfs/dbraw/zinc/15/58/71/519155871.db2.gz ZHXVLPYUNSARBF-AWEZNQCLSA-N 0 0 379.464 2.433 50 30 GEEARN C=CCn1c2ccccc2c2nnc(SCC(=O)NC3=NC(=O)CS3)nc21 ZINC000002746158 519264208 /nfs/dbraw/zinc/26/42/08/519264208.db2.gz BAAGCAKMYOSBRF-UHFFFAOYSA-N 0 0 398.473 2.003 50 30 GEEARN C=CCn1cnc2c1c(=O)n(CCOC)c(=O)n2-c1cccc2ccccc21 ZINC000034693173 519284290 /nfs/dbraw/zinc/28/42/90/519284290.db2.gz CQLPFWPBKFPTAV-UHFFFAOYSA-N 0 0 376.416 2.335 50 30 GEEARN C=C[C@](C)(O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206895 519301981 /nfs/dbraw/zinc/30/19/81/519301981.db2.gz VJBRABGKPMASTJ-SFHVURJKSA-N 0 0 379.482 2.227 50 30 GEEARN CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000013362438 519366764 /nfs/dbraw/zinc/36/67/64/519366764.db2.gz POQKIJMWGOGGMA-DYVFJYSZSA-N 0 0 390.402 2.334 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000101667193 519572168 /nfs/dbraw/zinc/57/21/68/519572168.db2.gz GLGLDJBTKYPSCX-RGEMVIMISA-N 0 0 380.535 2.372 50 30 GEEARN CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000000672250 520398907 /nfs/dbraw/zinc/39/89/07/520398907.db2.gz WSGJOGDFDJIKNC-OQKWZONESA-N 0 0 398.444 2.293 50 30 GEEARN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000019904598 521268961 /nfs/dbraw/zinc/26/89/61/521268961.db2.gz UJXOODLVLGNYRA-IBGZPJMESA-N 0 0 388.464 2.092 50 30 GEEARN CCOC(=O)[C@]1(C#N)[C@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000036030378 521349092 /nfs/dbraw/zinc/34/90/92/521349092.db2.gz KKGGNFRPXOFJLG-KCDGHHEVSA-N 0 0 375.421 2.381 50 30 GEEARN CCNC(=O)C(=O)C(C(=O)N1CCCCCC1)=C1NC(C)(C)Cc2ccccc21 ZINC000019857524 521731521 /nfs/dbraw/zinc/73/15/21/521731521.db2.gz IPCJXRRTLGRZHT-VHEBQXMUSA-N 0 0 397.519 2.430 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102873239 523375909 /nfs/dbraw/zinc/37/59/09/523375909.db2.gz MCDQHQWGKFFCFF-GROYHEBESA-N 0 0 398.371 2.017 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccncc1 ZINC000103888011 523790638 /nfs/dbraw/zinc/79/06/38/523790638.db2.gz WJYFSFISXQCGNQ-SELCWUDQSA-N 0 0 382.416 2.467 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000252383348 523821972 /nfs/dbraw/zinc/82/19/72/523821972.db2.gz LIYAUHWLYPEMEU-JCEWENEKSA-N 0 0 396.490 2.063 50 30 GEEARN CN(C(=O)COC(=O)COc1ccc2ccc(=O)oc2c1)C1(C#N)CCCCC1 ZINC000010990602 523829870 /nfs/dbraw/zinc/82/98/70/523829870.db2.gz SQXMXGSBIHHNLF-UHFFFAOYSA-N 0 0 398.415 2.400 50 30 GEEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)[C@@H]2CCCC[C@@H]2C(N)=O)c1 ZINC000095430688 524407825 /nfs/dbraw/zinc/40/78/25/524407825.db2.gz JXZKXQXNYYEXSY-ZWKOTPCHSA-N 0 0 385.464 2.385 50 30 GEEARN COc1ccccc1[C@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1nccn1C ZINC000095453881 524795288 /nfs/dbraw/zinc/79/52/88/524795288.db2.gz ZJWRMZLYODJGHC-WMZOPIPTSA-N 0 0 390.447 2.349 50 30 GEEARN COc1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccccc2)c(OC)c1 ZINC000017078824 525017181 /nfs/dbraw/zinc/01/71/81/525017181.db2.gz YVJXSRYKUHQTIZ-NDENLUEZSA-N 0 0 386.433 2.406 50 30 GEEARN C[C@](C#N)(NC(=O)COC(=O)c1ccc(Cl)cc1N1CCCC1=O)C1CC1 ZINC000010611749 525134912 /nfs/dbraw/zinc/13/49/12/525134912.db2.gz NVGVPXLUJPRMFX-LJQANCHMSA-N 0 0 389.839 2.432 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1OC ZINC000104078330 525213685 /nfs/dbraw/zinc/21/36/85/525213685.db2.gz MVEDUOLLQUIYAL-SELCWUDQSA-N 0 0 383.400 2.118 50 30 GEEARN Cc1ccccc1-n1c(O)cc(SC(N)=NN=Cc2ccc(O)c(O)c2)c1O ZINC000002065883 525221190 /nfs/dbraw/zinc/22/11/90/525221190.db2.gz BOYBVJUHNKREKR-CTJICSLTSA-N 0 0 398.444 2.120 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000006562863 525225211 /nfs/dbraw/zinc/22/52/11/525225211.db2.gz TYLTWFDBNDVDPG-LJQANCHMSA-N 0 0 394.427 2.410 50 30 GEEARN C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccccc1 ZINC000032724542 525893883 /nfs/dbraw/zinc/89/38/83/525893883.db2.gz HAYWKLIHCSJSKZ-CQSZACIVSA-N 0 0 386.429 2.307 50 30 GEEARN COc1cccc(CNC(=O)Cn2cc(Br)cc(CC#N)c2=O)c1 ZINC000095467715 525979090 /nfs/dbraw/zinc/97/90/90/525979090.db2.gz GSEJDDWGOMVEKW-UHFFFAOYSA-N 0 0 390.237 2.002 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313552 526138011 /nfs/dbraw/zinc/13/80/11/526138011.db2.gz RSVQPNVZNKTLFV-YTRIFDNDSA-N 0 0 382.507 2.343 50 30 GEEARN N#CC1(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)CCCC1 ZINC000004547985 526435408 /nfs/dbraw/zinc/43/54/08/526435408.db2.gz BFHQPTXSBIFGQY-UHFFFAOYSA-N 0 0 378.428 2.418 50 30 GEEARN N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1 ZINC000002312818 526491552 /nfs/dbraw/zinc/49/15/52/526491552.db2.gz NZPJMARDDMPUDH-QGZVFWFLSA-N 0 0 387.443 2.390 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2C)CC1 ZINC000053310385 526536432 /nfs/dbraw/zinc/53/64/32/526536432.db2.gz WEKKKCOWNJPILK-UHFFFAOYSA-N 0 0 375.469 2.409 50 30 GEEARN N#Cc1nccnc1N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000095468667 526793895 /nfs/dbraw/zinc/79/38/95/526793895.db2.gz NNOLGBTVKKAIHV-MRXNPFEDSA-N 0 0 383.253 2.498 50 30 GEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCN1CCOCC1 ZINC000009530427 527136218 /nfs/dbraw/zinc/13/62/18/527136218.db2.gz FIGFXEYAWJKVRV-UHFFFAOYSA-N 0 0 384.505 2.044 50 30 GEEARN O=C(C#Cc1ccccc1)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012708153 527663834 /nfs/dbraw/zinc/66/38/34/527663834.db2.gz MANLUDBHBMNWMY-OAQYLSRUSA-N 0 0 396.512 2.396 50 30 GEEARN C=CCn1c(SCC(=O)NCC(=O)OCC)nc2sc(C)c(C)c2c1=O ZINC000002382644 570253134 /nfs/dbraw/zinc/25/31/34/570253134.db2.gz HYUQNFVNDNHRHT-UHFFFAOYSA-N 0 0 395.506 2.032 50 30 GEEARN Cc1nn(C)c2nc(C)cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c12 ZINC000014898252 570267611 /nfs/dbraw/zinc/26/76/11/570267611.db2.gz QRCDDISMVFOMAF-UHFFFAOYSA-N 0 0 388.475 2.415 50 30 GEEARN CCCCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC1=C2C(=O)CCC1 ZINC000020583286 570268868 /nfs/dbraw/zinc/26/88/68/570268868.db2.gz WVICGXARVBBJFV-QFIPXVFZSA-N 0 0 396.443 2.452 50 30 GEEARN CC(=O)CC[C@@H]1C(=O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@H](O)[C@H]1C=O)OCCO4 ZINC000254577997 570273895 /nfs/dbraw/zinc/27/38/95/570273895.db2.gz UWEKHUACAASNGY-DVFHKXEWSA-N 0 0 390.476 2.226 50 30 GEEARN C#CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC=C)=C1C ZINC000020569037 570283150 /nfs/dbraw/zinc/28/31/50/570283150.db2.gz JNJMCNADPHDMMY-OAQYLSRUSA-N 0 0 375.384 2.002 50 30 GEEARN CCOc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1cc(C)ccc1OC ZINC000014162646 570294067 /nfs/dbraw/zinc/29/40/67/570294067.db2.gz VIGLXGJWOCAULL-UHFFFAOYSA-N 0 0 397.431 2.408 50 30 GEEARN N#Cc1ccnc(N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1 ZINC000012923580 570295416 /nfs/dbraw/zinc/29/54/16/570295416.db2.gz DTGRRXICKHROHE-UHFFFAOYSA-N 0 0 392.850 2.479 50 30 GEEARN N#Cc1cc(C#N)c(SCC(=O)Nc2cccc(C(=O)NC3CC3)c2)nc1N ZINC000024831922 570310648 /nfs/dbraw/zinc/31/06/48/570310648.db2.gz MFJIKMHFCQXNCD-UHFFFAOYSA-N 0 0 392.444 2.030 50 30 GEEARN N#Cc1ccnc(N2CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)c1 ZINC000024867304 570318843 /nfs/dbraw/zinc/31/88/43/570318843.db2.gz BYUHVESZRZGQQV-UHFFFAOYSA-N 0 0 385.431 2.449 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CC(Oc3cccc(C(F)(F)F)n3)C2)cc1 ZINC000575605475 570328812 /nfs/dbraw/zinc/32/88/12/570328812.db2.gz AFHDVKZPKLCDPJ-UHFFFAOYSA-N 0 0 383.351 2.424 50 30 GEEARN COc1ccccc1-n1nnnc1SCC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000023326800 570355017 /nfs/dbraw/zinc/35/50/17/570355017.db2.gz IQZFBKXYEQFUBN-NSHDSACASA-N 0 0 386.462 2.404 50 30 GEEARN COc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1C ZINC000090730982 570413452 /nfs/dbraw/zinc/41/34/52/570413452.db2.gz NWFZVBNKXGAYFQ-UHFFFAOYSA-N 0 0 389.429 2.093 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(OC(F)(F)F)cc1 ZINC000090743889 570414505 /nfs/dbraw/zinc/41/45/05/570414505.db2.gz DPIBQZNPWOYABE-UHFFFAOYSA-N 0 0 392.333 2.496 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000005289389 570549667 /nfs/dbraw/zinc/54/96/67/570549667.db2.gz YBXUGUFMDTXVKC-KSSFIOAISA-N 0 0 375.450 2.087 50 30 GEEARN C=C(C)CN1CCN(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)OC3)CC1 ZINC000061969177 570551285 /nfs/dbraw/zinc/55/12/85/570551285.db2.gz XCRCZACAWIVFBE-UHFFFAOYSA-N 0 0 392.525 2.424 50 30 GEEARN Cc1oc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C ZINC000022852519 570555959 /nfs/dbraw/zinc/55/59/59/570555959.db2.gz QSTRNMLFSVZGFU-UHFFFAOYSA-N 0 0 396.447 2.253 50 30 GEEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3N3CCCN23)cc1 ZINC000138539112 570600551 /nfs/dbraw/zinc/60/05/51/570600551.db2.gz LIRWCOCGFMKMCY-XUVXKRRUSA-N 0 0 388.427 2.102 50 30 GEEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1CNC(=O)CC ZINC000006802279 570604900 /nfs/dbraw/zinc/60/49/00/570604900.db2.gz RQPXIAHMQSXNNY-HNNXBMFYSA-N 0 0 377.510 2.190 50 30 GEEARN C=CCNC(=O)N1CCN([C@H](C(=O)NCCc2ccccc2)C2CCCC2)CC1 ZINC000036310485 570608651 /nfs/dbraw/zinc/60/86/51/570608651.db2.gz RQBZHGZOTMNNBS-NRFANRHFSA-N 0 0 398.551 2.417 50 30 GEEARN CCOC(=O)CNC(=O)CSc1nc(-c2ccc(OC)cc2)ccc1C#N ZINC000033011223 570623994 /nfs/dbraw/zinc/62/39/94/570623994.db2.gz RVOHNSDFPWFAMY-UHFFFAOYSA-N 0 0 385.445 2.400 50 30 GEEARN C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccncc1 ZINC000006907701 570698675 /nfs/dbraw/zinc/69/86/75/570698675.db2.gz SQXUFQWEDLFPQN-UHFFFAOYSA-N 0 0 398.448 2.237 50 30 GEEARN CCc1nnc2c(S(=O)(=O)N(CC#N)c3cc(F)cc(F)c3)cccn12 ZINC000065185264 570723674 /nfs/dbraw/zinc/72/36/74/570723674.db2.gz PAJDUDPOSOZLEG-UHFFFAOYSA-N 0 0 377.376 2.289 50 30 GEEARN CCc1nnc2ccc(S(=O)(=O)N(CC#N)c3cc(F)cc(F)c3)cn21 ZINC000065199287 570727036 /nfs/dbraw/zinc/72/70/36/570727036.db2.gz DCHYCBKUZRIOFU-UHFFFAOYSA-N 0 0 377.376 2.289 50 30 GEEARN C=CCNC(=O)CCc1c(C)n(CC=C)c2nc(-c3ccccc3)nn2c1=O ZINC000021807283 570745999 /nfs/dbraw/zinc/74/59/99/570745999.db2.gz QBBHZZDQILPYOR-UHFFFAOYSA-N 0 0 377.448 2.287 50 30 GEEARN Nc1nnnn1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000001194846 570792828 /nfs/dbraw/zinc/79/28/28/570792828.db2.gz NMGPPLHHLJLCOR-UUASQNMZSA-N 0 0 378.146 2.068 50 30 GEEARN CN(C)c1cccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000012554594 570857546 /nfs/dbraw/zinc/85/75/46/570857546.db2.gz SHIBUAYBEGGGAX-UHFFFAOYSA-N 0 0 386.477 2.476 50 30 GEEARN O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)N2N=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000334158001 570875804 /nfs/dbraw/zinc/87/58/04/570875804.db2.gz HONJJRHURIBJNQ-BHVJUXQGSA-P 0 0 380.446 2.333 50 30 GEEARN N#Cc1ccc(NC(=O)COC(=O)CSc2cccc[n+]2[O-])cc1Cl ZINC000015279931 570886469 /nfs/dbraw/zinc/88/64/69/570886469.db2.gz BFCHCUMYQLXIMX-UHFFFAOYSA-N 0 0 377.809 2.119 50 30 GEEARN N#CC1(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCCCCC1 ZINC000032906655 570905044 /nfs/dbraw/zinc/90/50/44/570905044.db2.gz JMGJSUFWKDVGMX-UHFFFAOYSA-N 0 0 385.468 2.450 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl ZINC000032910781 570914179 /nfs/dbraw/zinc/91/41/79/570914179.db2.gz HUFCHSLBHYKRSV-KZULUSFZSA-N 0 0 379.844 2.056 50 30 GEEARN CC(C)=NOC1(ON=C(C)C)NC(=N)[C@]2(C#N)C(=C(O)c3ccccc3)[C@@]21C#N ZINC000105106695 570915005 /nfs/dbraw/zinc/91/50/05/570915005.db2.gz BFPCQEWUBCLBIQ-NEWSRXKRSA-N 0 0 392.419 2.368 50 30 GEEARN Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1 ZINC000016623774 570928985 /nfs/dbraw/zinc/92/89/85/570928985.db2.gz ASGVWROEGPGNIN-FQEVSTJZSA-N 0 0 382.464 2.447 50 30 GEEARN N#Cc1nn(-c2ccc(F)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000001387707 570975832 /nfs/dbraw/zinc/97/58/32/570975832.db2.gz AAMZPQQLMLZQRR-UHFFFAOYSA-N 0 0 390.296 2.472 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 ZINC000012736510 570979538 /nfs/dbraw/zinc/97/95/38/570979538.db2.gz KVPFWXCCNJFNQJ-UHFFFAOYSA-N 0 0 392.399 2.288 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044973964 570984982 /nfs/dbraw/zinc/98/49/82/570984982.db2.gz KBRPQIAFTSUACA-AWEZNQCLSA-N 0 0 396.403 2.182 50 30 GEEARN Cc1ccc(C(=O)N[C@@]2(C#N)CCSC2)cc1S(=O)(=O)N1CCCCC1 ZINC000084189985 571008478 /nfs/dbraw/zinc/00/84/78/571008478.db2.gz XYIWHTBQCVGVLV-GOSISDBHSA-N 0 0 393.534 2.299 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1 ZINC000012782972 571036236 /nfs/dbraw/zinc/03/62/36/571036236.db2.gz LXAIDFYOBDDENR-LJQANCHMSA-N 0 0 395.484 2.296 50 30 GEEARN C=CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCCOC)cc1OC ZINC000004845232 571042744 /nfs/dbraw/zinc/04/27/44/571042744.db2.gz PYZHBUXOOIZQQS-KRWDZBQOSA-N 0 0 376.409 2.078 50 30 GEEARN CCN1C(=O)C(=NNc2c(C)n(C)n(-c3ccccc3)c2=O)SC1=S ZINC000254706297 645572707 /nfs/dbraw/zinc/57/27/07/645572707.db2.gz PGHAAEBVWOKGJE-UHFFFAOYSA-N 0 0 375.479 2.090 50 30 GEEARN CCc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc(F)c(F)c3)cn21 ZINC000065199243 230948098 /nfs/dbraw/zinc/94/80/98/230948098.db2.gz IPKZDSQPCJDGOD-UHFFFAOYSA-N 0 0 377.376 2.289 50 30 GEEARN N#Cc1cccc(NC(=O)[C@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)c1 ZINC000096101442 230999139 /nfs/dbraw/zinc/99/91/39/230999139.db2.gz YNUKNOQUSAPQLZ-LBPRGKRZSA-N 0 0 377.326 2.309 50 30 GEEARN N#C[C@H]1CC[C@@H](NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1 ZINC000170598038 231027722 /nfs/dbraw/zinc/02/77/22/231027722.db2.gz CKNQLCZQEHOZAE-GXTWGEPZSA-N 0 0 380.425 2.486 50 30 GEEARN Cc1nn(CCC(=O)N2CC(=O)N(c3ccccc3C#N)C[C@@H]2C)c(C)c1C ZINC000426527080 231235756 /nfs/dbraw/zinc/23/57/56/231235756.db2.gz WKHFOTLTMGQSDD-AWEZNQCLSA-N 0 0 379.464 2.334 50 30 GEEARN CN(CCCC(=O)[C@@H](C#N)c1ccccn1)S(=O)(=O)c1ccc(F)cc1 ZINC000041493438 529880714 /nfs/dbraw/zinc/88/07/14/529880714.db2.gz ZALIXAXDEGHUGZ-INIZCTEOSA-N 0 0 375.425 2.498 50 30 GEEARN C=CCN1C(=NC(=O)CSCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005266663 531518898 /nfs/dbraw/zinc/51/88/98/531518898.db2.gz AJCSKQVOOAHWCY-WTIYMYMHSA-N 0 0 396.559 2.203 50 30 GEEARN COC(=O)[C@@H]1Cc2ccsc2/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000000644719 531499898 /nfs/dbraw/zinc/49/98/98/531499898.db2.gz BLMPITSOBCOFNW-MIKWNVPKSA-N 0 0 378.475 2.475 50 30 GEEARN CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N=C1NCCS1 ZINC000002835585 531505095 /nfs/dbraw/zinc/50/50/95/531505095.db2.gz NQBIWMJXJNTJRU-LBPRGKRZSA-N 0 0 384.299 2.423 50 30 GEEARN COc1ccc(S(=O)(=O)O[C@@H](C)C(F)(F)[N+](=O)[O-])cc1Br ZINC000002765400 531506335 /nfs/dbraw/zinc/50/63/35/531506335.db2.gz ASLTZGNPHGAPNQ-LURJTMIESA-N 0 0 390.158 2.421 50 30 GEEARN C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012821591 531555206 /nfs/dbraw/zinc/55/52/06/531555206.db2.gz WTZNLMQVQONSLW-UHFFFAOYSA-N 0 0 380.491 2.318 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013115455 531557274 /nfs/dbraw/zinc/55/72/74/531557274.db2.gz GLGLDJBTKYPSCX-MKRGEVTBSA-N 0 0 380.535 2.372 50 30 GEEARN O=S(=O)(Oc1ccccc1C=NNc1nc(O)cs1)c1ccccc1 ZINC000015985752 531568077 /nfs/dbraw/zinc/56/80/77/531568077.db2.gz GVTVKGZECYOPEB-UHFFFAOYSA-N 0 0 375.431 2.007 50 30 GEEARN C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000006748029 203758114 /nfs/dbraw/zinc/75/81/14/203758114.db2.gz RAJMWSLQQOCJEZ-UHFFFAOYSA-N 0 0 384.870 2.308 50 30 GEEARN C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)C[C@@](C)(CC)OC3 ZINC000002346647 203779686 /nfs/dbraw/zinc/77/96/86/203779686.db2.gz IZACSYCOJOLKQT-QGZVFWFLSA-N 0 0 379.507 2.463 50 30 GEEARN C=CCN1C(=O)[C@@]2(C3=C1CCCC3=O)c1ccccc1OC(N)=C2C(=O)OCC ZINC000001049551 203877304 /nfs/dbraw/zinc/87/73/04/203877304.db2.gz USTVDMYIPPUUHS-JOCHJYFZSA-N 0 0 394.427 2.086 50 30 GEEARN NC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12 ZINC000003643062 204016676 /nfs/dbraw/zinc/01/66/76/204016676.db2.gz BQYSURBFSOSCHY-ODCIPOBUSA-N 0 0 395.444 2.176 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1NC2=O ZINC000004188820 204031718 /nfs/dbraw/zinc/03/17/18/204031718.db2.gz HTPACFUSOPMHTM-OAQYLSRUSA-N 0 0 382.416 2.283 50 30 GEEARN COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000004813714 204078041 /nfs/dbraw/zinc/07/80/41/204078041.db2.gz FUPZELGMWCCYNF-VCHYOVAHSA-N 0 0 391.383 2.203 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005249800 204122126 /nfs/dbraw/zinc/12/21/26/204122126.db2.gz UXKBZXPAQVNTLF-NMEHWMENSA-N 0 0 378.397 2.327 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(F)c1 ZINC000005756577 204150342 /nfs/dbraw/zinc/15/03/42/204150342.db2.gz NJDQXAIAOLWISX-OAHLLOKOSA-N 0 0 389.386 2.388 50 30 GEEARN COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005377913 204129806 /nfs/dbraw/zinc/12/98/06/204129806.db2.gz RSVQPNVZNKTLFV-WTIYMYMHSA-N 0 0 382.507 2.343 50 30 GEEARN COc1ccc2cc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c(Cl)nc2c1 ZINC000006851449 204216036 /nfs/dbraw/zinc/21/60/36/204216036.db2.gz WJBHKMBEUCHPIO-UHFFFAOYSA-N 0 0 382.807 2.086 50 30 GEEARN C[C@@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000008667541 204283829 /nfs/dbraw/zinc/28/38/29/204283829.db2.gz ANKYXQFKKBZRKM-CYBMUJFWSA-N 0 0 391.383 2.115 50 30 GEEARN Cc1cccc(-n2nnnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000009714958 204322487 /nfs/dbraw/zinc/32/24/87/204322487.db2.gz JKOHDLNHSAIUKB-UHFFFAOYSA-N 0 0 395.404 2.481 50 30 GEEARN N#Cc1ccccc1OCC(=O)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000012901397 204462287 /nfs/dbraw/zinc/46/22/87/204462287.db2.gz SPZYRMXNPIEZBL-KRWDZBQOSA-N 0 0 376.478 2.285 50 30 GEEARN N#Cc1ccc(OCCN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000016525357 204596096 /nfs/dbraw/zinc/59/60/96/204596096.db2.gz MMTBFYHYMPMHMF-UHFFFAOYSA-N 0 0 389.452 2.083 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O ZINC000016616841 204597137 /nfs/dbraw/zinc/59/71/37/204597137.db2.gz GTEIAWWHWVTUSQ-LJQANCHMSA-N 0 0 380.429 2.342 50 30 GEEARN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000019166788 204629975 /nfs/dbraw/zinc/62/99/75/204629975.db2.gz LIRWCOCGFMKMCY-AQNXPRMDSA-N 0 0 388.427 2.102 50 30 GEEARN N#Cc1c(N)n(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc12 ZINC000025583482 204834867 /nfs/dbraw/zinc/83/48/67/204834867.db2.gz OJERNKWVUICZFE-UHFFFAOYSA-N 0 0 394.372 2.184 50 30 GEEARN COc1ccccc1-n1cnnc1SCc1cc(=O)n2ncc(C#N)c2[nH]1 ZINC000032931604 204931169 /nfs/dbraw/zinc/93/11/69/204931169.db2.gz OTBPJBUCEGKFHH-UHFFFAOYSA-N 0 0 379.405 2.188 50 30 GEEARN N#Cc1ccc(CS(=O)(=O)CC(=O)NCCOc2cccc(Cl)c2)cc1 ZINC000040142340 205056799 /nfs/dbraw/zinc/05/67/99/205056799.db2.gz VCWRZLLKTDUIBN-UHFFFAOYSA-N 0 0 392.864 2.322 50 30 GEEARN C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 ZINC000003572810 205060828 /nfs/dbraw/zinc/06/08/28/205060828.db2.gz ANIYGMUJNFGKPY-VIFPVBQESA-N 0 0 392.506 2.056 50 30 GEEARN CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cccc(C#N)c3)C2)CC1 ZINC000058211157 205169097 /nfs/dbraw/zinc/16/90/97/205169097.db2.gz IOPVCUGTNPHMGH-KRWDZBQOSA-N 0 0 375.494 2.217 50 30 GEEARN N#Cc1cccc(Oc2ccc(NC(=O)C(=O)NCCn3ccnc3)cc2)c1 ZINC000066982650 205241378 /nfs/dbraw/zinc/24/13/78/205241378.db2.gz GZGRNYIBGCTSFH-UHFFFAOYSA-N 0 0 375.388 2.302 50 30 GEEARN COc1cc2cc(CN3CCCn4nc(C#N)cc4C3)c(=O)[nH]c2cc1OC ZINC000067921163 205268541 /nfs/dbraw/zinc/26/85/41/205268541.db2.gz GEARMMOIRHATAD-UHFFFAOYSA-N 0 0 379.420 2.019 50 30 GEEARN N#Cc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)cc1 ZINC000067336795 205247672 /nfs/dbraw/zinc/24/76/72/205247672.db2.gz NKVWCLMFQFGEHQ-UHFFFAOYSA-N 0 0 393.378 2.253 50 30 GEEARN COC(=O)CCn1cc(-c2cc(-c3ccc(OC)nc3)nc(N)c2C#N)cn1 ZINC000071738730 205287447 /nfs/dbraw/zinc/28/74/47/205287447.db2.gz WRJIZFGCUNOUHN-UHFFFAOYSA-N 0 0 378.392 2.033 50 30 GEEARN Cc1noc(C)c1S(=O)(=O)N1CCCC[C@H](Nc2cccc(C#N)n2)C1 ZINC000082109442 205386790 /nfs/dbraw/zinc/38/67/90/205386790.db2.gz FXKJSOXCMULGPB-HNNXBMFYSA-N 0 0 375.454 2.213 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(OC)c(Cl)c2)n(C)c1=O ZINC000004386484 205745158 /nfs/dbraw/zinc/74/51/58/205745158.db2.gz SVVUCYZUDHHYEZ-UHFFFAOYSA-N 0 0 399.838 2.295 50 30 GEEARN COCCCn1c(=O)nc2ccccc2c1NC(=O)Nc1ccccc1C#N ZINC000101113681 205807828 /nfs/dbraw/zinc/80/78/28/205807828.db2.gz KLEGDMNNBZCJHO-HKOYGPOVSA-N 0 0 377.404 2.371 50 30 GEEARN N#Cc1ccc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(Br)cc2)nc1 ZINC000225445933 206048800 /nfs/dbraw/zinc/04/88/00/206048800.db2.gz ULCXXFOYAHBRTD-HNNXBMFYSA-N 0 0 385.221 2.029 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000225805167 206077879 /nfs/dbraw/zinc/07/78/79/206077879.db2.gz CWSWJIDAFFIHLV-NSHDSACASA-N 0 0 399.259 2.497 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000252536936 206143129 /nfs/dbraw/zinc/14/31/29/206143129.db2.gz JUZIKSMEBAKOQC-SHTZXODSSA-N 0 0 395.419 2.266 50 30 GEEARN C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc2c(c1)OCCO2 ZINC000082126926 136173879 /nfs/dbraw/zinc/17/38/79/136173879.db2.gz CIDKHTXUNHHNDZ-AWEZNQCLSA-N 0 0 377.400 2.207 50 30 GEEARN Cc1ccc(C(=O)CCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)s1 ZINC000084205065 136174717 /nfs/dbraw/zinc/17/47/17/136174717.db2.gz ANYPMIFOBNGPDO-CYBMUJFWSA-N 0 0 383.477 2.418 50 30 GEEARN Cc1ccc(C(=O)CCC(=O)N2CCN(c3nccnc3C#N)C[C@@H]2C)s1 ZINC000084205062 136174720 /nfs/dbraw/zinc/17/47/20/136174720.db2.gz ANYPMIFOBNGPDO-ZDUSSCGKSA-N 0 0 383.477 2.418 50 30 GEEARN Cc1cnc(CN2CC3(CCC2=O)CCN(c2cccc(C#N)n2)CC3)cn1 ZINC000091665298 136176943 /nfs/dbraw/zinc/17/69/43/136176943.db2.gz PZHBSMMUIRADFB-UHFFFAOYSA-N 0 0 376.464 2.461 50 30 GEEARN N#Cc1cccnc1N1CCC(NC(=O)Nc2ccc3c(c2)CC(=O)N3)CC1 ZINC000096153574 136184643 /nfs/dbraw/zinc/18/46/43/136184643.db2.gz WLKURVUCCXXZRI-UHFFFAOYSA-N 0 0 376.420 2.238 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@@H]2c2cccc(OCC)c2)c1 ZINC000095463194 518290829 /nfs/dbraw/zinc/29/08/29/518290829.db2.gz IMWSBRSGTGFEOG-WOJBJXKFSA-N 0 0 398.484 2.283 50 30 GEEARN C#CCn1c2ccc(C)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100875079 518343573 /nfs/dbraw/zinc/34/35/73/518343573.db2.gz URQKRYSFIMOCRC-DQRAZIAOSA-N 0 0 389.436 2.368 50 30 GEEARN C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055196397 518594418 /nfs/dbraw/zinc/59/44/18/518594418.db2.gz VNNXSJWEUGNGEF-LHUXKHBRSA-N 0 0 385.508 2.324 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@@H](O)COCC ZINC000036205144 518801233 /nfs/dbraw/zinc/80/12/33/518801233.db2.gz SOHQLOMVALTJQI-ZIAGYGMSSA-N 0 0 391.537 2.495 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@@H](c2cccc(C)c2)NC1=O ZINC000035965575 518854708 /nfs/dbraw/zinc/85/47/08/518854708.db2.gz MSGZPJMKPHAOFO-HXUWFJFHSA-N 0 0 396.491 2.116 50 30 GEEARN C=CCN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CCC3)C(C(=O)OCC)=C1N ZINC000020609281 518879733 /nfs/dbraw/zinc/87/97/33/518879733.db2.gz QRNCNWIEVKCHKK-JOCHJYFZSA-N 0 0 394.427 2.228 50 30 GEEARN C=CCNC(=O)CN1CCN(c2nc(C)nc3sc4c(c32)CCCC4)CC1 ZINC000057347787 518890435 /nfs/dbraw/zinc/89/04/35/518890435.db2.gz CBWOMDLVNJPXAB-UHFFFAOYSA-N 0 0 385.537 2.303 50 30 GEEARN C=CCNC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C ZINC000009339067 518893582 /nfs/dbraw/zinc/89/35/82/518893582.db2.gz OFQGJXJUYUMUCO-UHFFFAOYSA-N 0 0 395.525 2.363 50 30 GEEARN C=CCNC(=O)CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1 ZINC000009621906 518897577 /nfs/dbraw/zinc/89/75/77/518897577.db2.gz FBFCNVDRFVWTHV-UHFFFAOYSA-N 0 0 375.841 2.157 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2 ZINC000035511606 519080513 /nfs/dbraw/zinc/08/05/13/519080513.db2.gz LCIVIMNSSQIRLR-NSHDSACASA-N 0 0 392.387 2.391 50 30 GEEARN C=CCSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(Cl)cc1 ZINC000004061447 519085546 /nfs/dbraw/zinc/08/55/46/519085546.db2.gz SSWHMZYECDEEAS-UHFFFAOYSA-N 0 0 375.841 2.166 50 30 GEEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NC[C@H]1CCCO1 ZINC000005106775 519154057 /nfs/dbraw/zinc/15/40/57/519154057.db2.gz JUTDSSNERCFSES-CYBMUJFWSA-N 0 0 398.488 2.451 50 30 GEEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)NC(=O)NC ZINC000005869277 519187299 /nfs/dbraw/zinc/18/72/99/519187299.db2.gz OOWIXQMVOZTXLY-CYBMUJFWSA-N 0 0 389.481 2.288 50 30 GEEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 ZINC000012364236 519701643 /nfs/dbraw/zinc/70/16/43/519701643.db2.gz DAUKFMFYVDVXAL-GTNSWQLSSA-N 0 0 388.386 2.088 50 30 GEEARN CCCCCCCC(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000102787941 519965673 /nfs/dbraw/zinc/96/56/73/519965673.db2.gz SYCBLOYBFTUMSM-UHFFFAOYSA-N 0 0 381.498 2.106 50 30 GEEARN Cc1[nH][nH]c(=O)c1[C@H](c1ccccc1I)C(C#N)C#N ZINC000100023296 520900519 /nfs/dbraw/zinc/90/05/19/520900519.db2.gz LQGHVVYSMAHZNL-STQMWFEESA-N 0 0 378.173 2.160 50 30 GEEARN CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1 ZINC000007126775 521421885 /nfs/dbraw/zinc/42/18/85/521421885.db2.gz GEWAREBGAXCMSL-SFTDATJTSA-N 0 0 384.480 2.461 50 30 GEEARN CC[C@@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000013571760 521898484 /nfs/dbraw/zinc/89/84/84/521898484.db2.gz LIYAUHWLYPEMEU-WNNVSQHNSA-N 0 0 396.490 2.063 50 30 GEEARN COc1cc(C=NNc2cn[nH]c(=O)c2Br)cc(OC)c1OC ZINC000096300398 522008604 /nfs/dbraw/zinc/00/86/04/522008604.db2.gz WFYLGVIPWLECLU-SOFYXZRVSA-N 0 0 383.202 2.004 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000013557087 523820960 /nfs/dbraw/zinc/82/09/60/523820960.db2.gz PGUYIOUTQNSYBR-NUNVXKMKSA-N 0 0 395.550 2.400 50 30 GEEARN C[C@@H]1c2nc(N)nc(-c3ccncc3)c2CN1C(=O)C1=CC(=O)CC(C)(C)O1 ZINC000065508331 525737451 /nfs/dbraw/zinc/73/74/51/525737451.db2.gz AJEVQODVWUTUIF-LLVKDONJSA-N 0 0 379.420 2.176 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000013552703 526024823 /nfs/dbraw/zinc/02/48/23/526024823.db2.gz UKHYHWVSXRACBF-IBGZPJMESA-N 0 0 396.443 2.499 50 30 GEEARN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC#N)cc2)c1 ZINC000006602767 526173971 /nfs/dbraw/zinc/17/39/71/526173971.db2.gz SDMWARJQCLOLCQ-UHFFFAOYSA-N 0 0 380.404 2.258 50 30 GEEARN C[C@H](C1CC1)N(CCC#N)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000097163126 526206855 /nfs/dbraw/zinc/20/68/55/526206855.db2.gz SDFPFTCCKILIFS-OAHLLOKOSA-N 0 0 382.464 2.084 50 30 GEEARN Cc1csc(=O)n1CC(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1 ZINC000008036664 526306697 /nfs/dbraw/zinc/30/66/97/526306697.db2.gz VJYZBHHXCUMMDU-UHFFFAOYSA-N 0 0 387.461 2.325 50 30 GEEARN N#CCCNC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 ZINC000005772633 526462183 /nfs/dbraw/zinc/46/21/83/526462183.db2.gz UEFXAHXKTWXTOO-UHFFFAOYSA-N 0 0 398.536 2.434 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000247662769 526501211 /nfs/dbraw/zinc/50/12/11/526501211.db2.gz UNVPUHZRXIYYLI-NMLACTOBSA-N 0 0 385.379 2.454 50 30 GEEARN N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@@H]2c1ccc(OCc2ccccc2)cc1 ZINC000015021469 526515890 /nfs/dbraw/zinc/51/58/90/526515890.db2.gz YCTIMKSFVNOLLE-GIVPXCGWSA-N 0 0 386.411 2.454 50 30 GEEARN N#C[C@]12C(N)=NC3(OCCO3)[C@@]1(C#N)[C@H]2c1ccc(OCc2ccccc2)cc1 ZINC000015021466 526516251 /nfs/dbraw/zinc/51/62/51/526516251.db2.gz YCTIMKSFVNOLLE-JBACZVJFSA-N 0 0 386.411 2.454 50 30 GEEARN C#CCNC(=O)CN1CCN(C(=O)Cc2ccc(Br)cc2C)CC1 ZINC000328591812 526662103 /nfs/dbraw/zinc/66/21/03/526662103.db2.gz OAUJLXYPKKGDHG-UHFFFAOYSA-N 0 0 392.297 2.034 50 30 GEEARN O=C1C=CC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21 ZINC000100846334 526960854 /nfs/dbraw/zinc/96/08/54/526960854.db2.gz IFDADRHTMLOCOA-ZBJSNUHESA-N 0 0 397.456 2.276 50 30 GEEARN O=C1Nc2ccc(Br)cc2/C1=N\NS(=O)(=O)Cc1ccccc1 ZINC000013597654 527089763 /nfs/dbraw/zinc/08/97/63/527089763.db2.gz WLAULGNURNFNHB-UHFFFAOYSA-N 0 0 394.250 2.225 50 30 GEEARN Cn1c2[nH]c(=NN=Cc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000033922086 527121739 /nfs/dbraw/zinc/12/17/39/527121739.db2.gz IJOMPQMVIXTQDQ-HMAPJEAMSA-N 0 0 388.431 2.112 50 30 GEEARN O=C1c2ccccc2C(=O)C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C1Cl ZINC000100548392 527128572 /nfs/dbraw/zinc/12/85/72/527128572.db2.gz OVQUXCAGIHGGLH-UHFFFAOYSA-N 0 0 392.776 2.403 50 30 GEEARN Nn1c(N=NCc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)c1ccccc1 ZINC000020291989 527582617 /nfs/dbraw/zinc/58/26/17/527582617.db2.gz DRBOOAZPVRKBAU-VXLYETTFSA-N 0 0 397.420 2.321 50 30 GEEARN Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1 ZINC000006057045 570230366 /nfs/dbraw/zinc/23/03/66/570230366.db2.gz ZJGQDAOTMVKXTJ-UHFFFAOYSA-N 0 0 392.419 2.153 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(F)cc1 ZINC000001057238 570239341 /nfs/dbraw/zinc/23/93/41/570239341.db2.gz UVWDTBWNOGEWCF-HNNXBMFYSA-N 0 0 383.423 2.424 50 30 GEEARN C=C(C)COc1cc2oc(=O)c(CC(=O)Nc3nn[nH]n3)c(C)c2cc1Cl ZINC000013624717 570242582 /nfs/dbraw/zinc/24/25/82/570242582.db2.gz RHNBJYAFRYACLZ-UHFFFAOYSA-N 0 0 389.799 2.404 50 30 GEEARN C=CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)=O)cc1 ZINC000016684512 570249624 /nfs/dbraw/zinc/24/96/24/570249624.db2.gz YIFNBKSSVKXMIN-UHFFFAOYSA-N 0 0 392.502 2.444 50 30 GEEARN O=C(C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1)N1CCOCC1 ZINC000001390288 570261717 /nfs/dbraw/zinc/26/17/17/570261717.db2.gz FNLXXSRLFWHYFD-UHFFFAOYSA-N 0 0 388.851 2.087 50 30 GEEARN CCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC1=C2C(=O)CCC1 ZINC000020583392 570269286 /nfs/dbraw/zinc/26/92/86/570269286.db2.gz PSSLMDCFISWXIQ-OAQYLSRUSA-N 0 0 382.416 2.427 50 30 GEEARN COCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc21 ZINC000002250262 570280482 /nfs/dbraw/zinc/28/04/82/570280482.db2.gz RWTALLTWFDVYHS-FSJBWODESA-N 0 0 392.419 2.408 50 30 GEEARN N#CCCN(C(=O)COC(=O)CSc1cccc[n+]1[O-])c1ccc(F)cc1 ZINC000021126718 570288246 /nfs/dbraw/zinc/28/82/46/570288246.db2.gz FUZWRZGAROASRN-UHFFFAOYSA-N 0 0 389.408 2.041 50 30 GEEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)NCCc1c[nH]cn1 ZINC000015919762 570290544 /nfs/dbraw/zinc/29/05/44/570290544.db2.gz VSGMSHACSFSCAY-UHFFFAOYSA-N 0 0 388.431 2.388 50 30 GEEARN COC[C@H](C)N1CCN([C@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1 ZINC000072308095 570302671 /nfs/dbraw/zinc/30/26/71/570302671.db2.gz GQAFRJMSSXLLIF-DLBZAZTESA-N 0 0 376.476 2.113 50 30 GEEARN C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 ZINC000033088126 570312218 /nfs/dbraw/zinc/31/22/18/570312218.db2.gz BHVFLZVMHZAPLR-INIZCTEOSA-N 0 0 399.414 2.105 50 30 GEEARN C=CCc1cc(OCC)ccc1OS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000012943362 570315948 /nfs/dbraw/zinc/31/59/48/570315948.db2.gz GRLBTPDAABLLHQ-UHFFFAOYSA-N 0 0 397.474 2.229 50 30 GEEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(Cc1cccc(C)c1)c3=O ZINC000004912410 570364612 /nfs/dbraw/zinc/36/46/12/570364612.db2.gz IIOKXNNZTFLDEP-UHFFFAOYSA-N 0 0 377.448 2.309 50 30 GEEARN N#CCc1ccc(NC(=O)COc2ccccc2C(=O)N2CCOCC2)cc1 ZINC000024980362 570401041 /nfs/dbraw/zinc/40/10/41/570401041.db2.gz QPPGEFZZZYMJCJ-UHFFFAOYSA-N 0 0 379.416 2.243 50 30 GEEARN COc1ccc(C(=N)NOC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC ZINC000004914027 570417563 /nfs/dbraw/zinc/41/75/63/570417563.db2.gz XSLCFCVEMXZLKV-UHFFFAOYSA-N 0 0 375.337 2.098 50 30 GEEARN CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000104371186 570420921 /nfs/dbraw/zinc/42/09/21/570420921.db2.gz IFHYCNQWRHREMW-VUODPORTSA-N 0 0 383.448 2.438 50 30 GEEARN N#Cc1ccc(OCCOC(=O)CCS(=O)(=O)c2ccccc2F)cc1 ZINC000016577464 570447528 /nfs/dbraw/zinc/44/75/28/570447528.db2.gz WXBDUHRCJJIVPC-UHFFFAOYSA-N 0 0 377.393 2.483 50 30 GEEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000005168007 570490312 /nfs/dbraw/zinc/49/03/12/570490312.db2.gz NBWDEOKWJKFSGF-HXUWFJFHSA-N 0 0 386.427 2.325 50 30 GEEARN COc1cc(C=NNC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000013108489 570490563 /nfs/dbraw/zinc/49/05/63/570490563.db2.gz CSTULWDXJNUOOL-UHFFFAOYSA-N 0 0 386.477 2.497 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000005289377 570549693 /nfs/dbraw/zinc/54/96/93/570549693.db2.gz YBXUGUFMDTXVKC-KDOFPFPSSA-N 0 0 375.450 2.087 50 30 GEEARN C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NC2CC2)c1C ZINC000064813834 570552358 /nfs/dbraw/zinc/55/23/58/570552358.db2.gz UFSBLGAWSDPDLK-UHFFFAOYSA-N 0 0 377.448 2.182 50 30 GEEARN C=CCNC(=O)Cc1c(C)n(CC=C)c2nc(-c3ccc(C)cc3)nn2c1=O ZINC000064813823 570552383 /nfs/dbraw/zinc/55/23/83/570552383.db2.gz IEYSWAJMCNSTRB-UHFFFAOYSA-N 0 0 377.448 2.206 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C)cc1 ZINC000169708898 570624405 /nfs/dbraw/zinc/62/44/05/570624405.db2.gz OCPOZZKOKGATOY-YXTQBTIXSA-N 0 0 386.444 2.493 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000013115447 570746951 /nfs/dbraw/zinc/74/69/51/570746951.db2.gz RKNQVTJVGAUYLZ-QAEZCTJWSA-N 0 0 396.490 2.063 50 30 GEEARN COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 ZINC000004426079 570759768 /nfs/dbraw/zinc/75/97/68/570759768.db2.gz NTOJYVJVZMXQAU-UHFFFAOYSA-N 0 0 399.410 2.263 50 30 GEEARN C=C(C)CN1CC[NH+](C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404434 570769682 /nfs/dbraw/zinc/76/96/82/570769682.db2.gz NOSHDLDXZOOOBZ-KRWDZBQOSA-N 0 0 384.480 2.391 50 30 GEEARN CC(=O)Nc1cccc(-n2cnnc2SCC(=O)NC2(C#N)CCCC2)c1 ZINC000012538696 570837882 /nfs/dbraw/zinc/83/78/82/570837882.db2.gz HKJNQCFMVKAFMY-UHFFFAOYSA-N 0 0 384.465 2.270 50 30 GEEARN N#C[C@@H](C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1 ZINC000102389343 570846886 /nfs/dbraw/zinc/84/68/86/570846886.db2.gz ZCRJSIRNKPEEKH-IINYFYTJSA-N 0 0 397.378 2.496 50 30 GEEARN N#Cc1cc2n(n1)CCCN(C(=O)N[C@@H]1CCCN(Cc3ccc(F)cc3)C1)C2 ZINC000584897263 570892852 /nfs/dbraw/zinc/89/28/52/570892852.db2.gz CRWKNYVYKQJROI-GOSISDBHSA-N 0 0 396.470 2.474 50 30 GEEARN Cc1nc(NC2=NCN(Cc3ccc4c(c3)OCO4)CN2)nc2ccccc12 ZINC000019320598 570974712 /nfs/dbraw/zinc/97/47/12/570974712.db2.gz FUVQKIUHTBVJAC-UHFFFAOYSA-N 0 0 376.420 2.264 50 30 GEEARN Cc1ccccc1-n1c(O)cc(SC(N)=NN=Cc2ccc(O)cc2)c1O ZINC000002166153 570982838 /nfs/dbraw/zinc/98/28/38/570982838.db2.gz IFELRAZERRMKFM-INIZCTEOSA-N 0 0 382.445 2.415 50 30 GEEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCNC(=O)[C@@H]2c2ccc(F)cc2)c1 ZINC000065380378 571000229 /nfs/dbraw/zinc/00/02/29/571000229.db2.gz GNNKYUKUPYCMJY-IBGZPJMESA-N 0 0 380.419 2.261 50 30 GEEARN CSc1nnc2n(N=Cc3cc4c(cc3Br)OCO4)cnn12 ZINC000252612898 571015760 /nfs/dbraw/zinc/01/57/60/571015760.db2.gz IWSIXGXRZBBPFD-UHFFFAOYSA-N 0 0 381.215 2.021 50 30 GEEARN N=C(NN=Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000252622713 571033937 /nfs/dbraw/zinc/03/39/37/571033937.db2.gz OBCKUDFIANPTOG-MRXNPFEDSA-N 0 0 396.428 2.339 50 30 GEEARN COc1ccc(C[NH2+]CCNc2cc(C)nc3ncnn32)cc1OCCCC#N ZINC000072294576 571094959 /nfs/dbraw/zinc/09/49/59/571094959.db2.gz RZBPWMDVBCFCEA-UHFFFAOYSA-N 0 0 395.467 2.326 50 30 GEEARN N#Cc1nccnc1N1CCC(CNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1 ZINC000206603198 231029488 /nfs/dbraw/zinc/02/94/88/231029488.db2.gz MWDKPXRBXNPSQH-DUXPYHPUSA-N 0 0 391.431 2.123 50 30 GEEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCO ZINC000218476944 231030976 /nfs/dbraw/zinc/03/09/76/231030976.db2.gz MVURWQAVLNSMHD-UHFFFAOYSA-N 0 0 380.267 2.077 50 30 GEEARN NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCCO ZINC000218564516 231031167 /nfs/dbraw/zinc/03/11/67/231031167.db2.gz QHKWXXQGNNGFJH-UHFFFAOYSA-N 0 0 394.294 2.467 50 30 GEEARN N#CC1CCN(C(=O)c2cccc(-c3nccc(N4CC[C@@H](O)C4)n3)c2)CC1 ZINC000426690303 231253534 /nfs/dbraw/zinc/25/35/34/231253534.db2.gz NLEZRDXIJRLYCS-GOSISDBHSA-N 0 0 377.448 2.090 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005245739 531517582 /nfs/dbraw/zinc/51/75/82/531517582.db2.gz SZOFLSJRKLCEAJ-BCHHYXHLSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005245905 531518162 /nfs/dbraw/zinc/51/81/62/531518162.db2.gz GAOXBPQNSSAYMA-IAOFPLEJSA-N 0 0 384.910 2.166 50 30 GEEARN CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC#N ZINC000002659441 531505272 /nfs/dbraw/zinc/50/52/72/531505272.db2.gz HQLFDPICVZDVFY-GFCCVEGCSA-N 0 0 397.305 2.460 50 30 GEEARN C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000006672022 531528733 /nfs/dbraw/zinc/52/87/33/531528733.db2.gz OFTRAUXCIPFDNP-UKRRQHHQSA-N 0 0 382.507 2.355 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000009452629 531550828 /nfs/dbraw/zinc/55/08/28/531550828.db2.gz XBQQZLCUZDSRLK-QCKMOMRKSA-N 0 0 380.491 2.015 50 30 GEEARN C=C(C)CN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012905758 531555485 /nfs/dbraw/zinc/55/54/85/531555485.db2.gz OZEZZYYFQBZTSU-UHFFFAOYSA-N 0 0 386.539 2.448 50 30 GEEARN Cc1c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000000853684 203859582 /nfs/dbraw/zinc/85/95/82/203859582.db2.gz JAFKLTDTQNPIRT-DEDYPNTBSA-N 0 0 384.461 2.105 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)N2NN=NC2=N1 ZINC000001104781 203883676 /nfs/dbraw/zinc/88/36/76/203883676.db2.gz RGQYWEQOJIRFTB-INIZCTEOSA-N 0 0 377.360 2.300 50 30 GEEARN COc1ccc2[nH]c3c(ncn(/N=C/c4ccc(OC)c(CO)c4)c3=O)c2c1 ZINC000002270895 203934729 /nfs/dbraw/zinc/93/47/29/203934729.db2.gz SXDZFQYAMDHTTB-LSFURLLWSA-N 0 0 378.388 2.270 50 30 GEEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1ccccc1N(C)C2=O ZINC000004326883 204039088 /nfs/dbraw/zinc/03/90/88/204039088.db2.gz NJMKGGZSPDALAL-JOCHJYFZSA-N 0 0 396.443 2.452 50 30 GEEARN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccnc3)n1N)CCC2 ZINC000003441604 204007701 /nfs/dbraw/zinc/00/77/01/204007701.db2.gz MLCJSVHZFSYDAO-UHFFFAOYSA-N 0 0 397.489 2.207 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000004079782 204026806 /nfs/dbraw/zinc/02/68/06/204026806.db2.gz RKNQVTJVGAUYLZ-JMIRDCHTSA-N 0 0 396.490 2.063 50 30 GEEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1 ZINC000004705102 204066750 /nfs/dbraw/zinc/06/67/50/204066750.db2.gz FWLAFMMWVYUXHI-LICLKQGHSA-N 0 0 379.394 2.233 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000004784847 204075415 /nfs/dbraw/zinc/07/54/15/204075415.db2.gz RDRWIGKQBPMTSY-HNNXBMFYSA-N 0 0 386.835 2.303 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2OC)N2N=CNC2=N1 ZINC000004868264 204084628 /nfs/dbraw/zinc/08/46/28/204084628.db2.gz PFSQCXFKODZDFO-SFHVURJKSA-N 0 0 390.399 2.264 50 30 GEEARN Cc1cc(C(F)(F)F)nn1CC(=O)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000004652268 204059726 /nfs/dbraw/zinc/05/97/26/204059726.db2.gz CRMJTOHHGRKXGU-LLVKDONJSA-N 0 0 376.232 2.017 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000005156083 204115014 /nfs/dbraw/zinc/11/50/14/204115014.db2.gz UUVNNQNWWCJGFJ-DCMULQSBSA-N 0 0 389.296 2.070 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000005225768 204120516 /nfs/dbraw/zinc/12/05/16/204120516.db2.gz DPVSWUOKBXEBRG-UTBUBNTNSA-N 0 0 389.296 2.070 50 30 GEEARN CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005307254 204124724 /nfs/dbraw/zinc/12/47/24/204124724.db2.gz ANAUNPNCZCKBAK-LTDXQCTPSA-N 0 0 395.550 2.400 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C2/CSC[C@@H]2NC(=O)c2ccccc2)cc1 ZINC000004951041 204095638 /nfs/dbraw/zinc/09/56/38/204095638.db2.gz RYKZPPBDIKJQDM-BWGFTNSASA-N 0 0 389.502 2.175 50 30 GEEARN CC(=O)c1cccc(N2C(=NC(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005342182 204127601 /nfs/dbraw/zinc/12/76/01/204127601.db2.gz CQUAAHWMEOWMQJ-WTIYMYMHSA-N 0 0 380.491 2.147 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005377129 204129542 /nfs/dbraw/zinc/12/95/42/204129542.db2.gz WEKXTEOULOHBDB-BOUUCUSLSA-N 0 0 395.550 2.463 50 30 GEEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(C#N)cc1 ZINC000005407786 204130871 /nfs/dbraw/zinc/13/08/71/204130871.db2.gz IGTWOKSPPRVXBR-QGZVFWFLSA-N 0 0 386.477 2.003 50 30 GEEARN CC(C)=CC(=O)C/C(=N/NC(N)=S)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000005613189 204142458 /nfs/dbraw/zinc/14/24/58/204142458.db2.gz LQCDGRVATPVYKH-JWGURIENSA-N 0 0 376.526 2.186 50 30 GEEARN COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000006590686 204186691 /nfs/dbraw/zinc/18/66/91/204186691.db2.gz JARZSSNQEMJTMV-NRFANRHFSA-N 0 0 392.415 2.059 50 30 GEEARN CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O ZINC000007783763 204251890 /nfs/dbraw/zinc/25/18/90/204251890.db2.gz LMTOJLHOCGZZTA-UHFFFAOYSA-N 0 0 397.479 2.483 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O ZINC000008777484 204289992 /nfs/dbraw/zinc/28/99/92/204289992.db2.gz CRMYAVDAAKVPSF-OAHLLOKOSA-N 0 0 393.428 2.203 50 30 GEEARN COCCOC(=O)C1=C(C)N([C@@H](C)COC)C(=O)N[C@H]1c1ccc(C#N)cc1 ZINC000008131786 204263259 /nfs/dbraw/zinc/26/32/59/204263259.db2.gz ISJCCXCIIHJRMV-UGSOOPFHSA-N 0 0 387.436 2.123 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCc1nc2ccccc2[nH]1 ZINC000011759032 204352193 /nfs/dbraw/zinc/35/21/93/204352193.db2.gz ZLSTZFHMFIXBRZ-UHFFFAOYSA-N 0 0 377.448 2.421 50 30 GEEARN N#Cc1ccc(OCCSc2nnc(CCC(N)=O)n2Cc2ccco2)cc1 ZINC000012848554 204455437 /nfs/dbraw/zinc/45/54/37/204455437.db2.gz LLYVGDAAYOXPRD-UHFFFAOYSA-N 0 0 397.460 2.380 50 30 GEEARN C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000020795573 204740229 /nfs/dbraw/zinc/74/02/29/204740229.db2.gz YWNDPKDKGQOYAC-PEBXRYMYSA-N 0 0 388.427 2.303 50 30 GEEARN C[C@H](C(=O)NCc1ccccc1)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000029243709 204889744 /nfs/dbraw/zinc/88/97/44/204889744.db2.gz QBNQHQBYNNWOJI-OAHLLOKOSA-N 0 0 379.464 2.251 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N(CC(=O)NCC(F)(F)F)c1ccccc1 ZINC000049573945 205128752 /nfs/dbraw/zinc/12/87/52/205128752.db2.gz HRULZFNQROYHQF-UHFFFAOYSA-N 0 0 397.378 2.432 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCC3)C2)c1 ZINC000058208777 205168628 /nfs/dbraw/zinc/16/86/28/205168628.db2.gz YKPJBXCARJAWGT-MRXNPFEDSA-N 0 0 375.494 2.408 50 30 GEEARN CC(C)[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CCC(=O)N1CC1CC1 ZINC000071755483 205292668 /nfs/dbraw/zinc/29/26/68/205292668.db2.gz DXNYFWNIPCOLEI-QGZVFWFLSA-N 0 0 375.494 2.216 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2F)n(C)c1=O ZINC000004370560 205745528 /nfs/dbraw/zinc/74/55/28/205745528.db2.gz FUOWFUKQOUXMGH-UHFFFAOYSA-N 0 0 381.411 2.471 50 30 GEEARN C=CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)OC1)[C@@H]2c1ccc(C(C)C)cc1 ZINC000004496010 205747964 /nfs/dbraw/zinc/74/79/64/205747964.db2.gz CJGIGKJLYRTMAN-HNNXBMFYSA-N 0 0 379.416 2.214 50 30 GEEARN COC(=O)[C@H]1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc21 ZINC000225687788 206067709 /nfs/dbraw/zinc/06/77/09/206067709.db2.gz VBGBRQNPUPUHHK-AWEZNQCLSA-N 0 0 383.791 2.454 50 30 GEEARN CCN1CCN(S(=O)(=O)c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1 ZINC000227155570 206099939 /nfs/dbraw/zinc/09/99/39/206099939.db2.gz OYBFNXNEXUVGDM-UHFFFAOYSA-N 0 0 380.857 2.193 50 30 GEEARN C=CCN1C(=S)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004116855 206184755 /nfs/dbraw/zinc/18/47/55/206184755.db2.gz VSCKILZHROQEKR-OLZOCXBDSA-N 0 0 387.324 2.208 50 30 GEEARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1 ZINC000010213051 221098456 /nfs/dbraw/zinc/09/84/56/221098456.db2.gz RUWJOZNFJOXUDS-LJQANCHMSA-N 0 0 377.400 2.319 50 30 GEEARN Cc1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)CC2)c1C#N ZINC000071281401 136165537 /nfs/dbraw/zinc/16/55/37/136165537.db2.gz BUWXAFPMNPAIHV-UHFFFAOYSA-N 0 0 377.492 2.421 50 30 GEEARN C[C@H]1c2cc(Cl)cc(Cl)c2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000079096241 136173106 /nfs/dbraw/zinc/17/31/06/136173106.db2.gz FEJGUFUKUMIEBM-VIFPVBQESA-N 0 0 379.247 2.386 50 30 GEEARN Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)[nH]n2)o1 ZINC000082133674 136173842 /nfs/dbraw/zinc/17/38/42/136173842.db2.gz WLNDWNIJEHEUPM-UHFFFAOYSA-N 0 0 375.388 2.339 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCN(c3ncnc4ccsc43)CC2)c1 ZINC000173297928 136199526 /nfs/dbraw/zinc/19/95/26/136199526.db2.gz PNRFDQUPBDWMCJ-UHFFFAOYSA-N 0 0 385.474 2.074 50 30 GEEARN C#CCN(C(=O)C[C@@H]1C(=O)NCCN1CCc1ccccc1)C1CCCCC1 ZINC000020707391 518252350 /nfs/dbraw/zinc/25/23/50/518252350.db2.gz SWOARRNPCMLQCH-OAQYLSRUSA-N 0 0 381.520 2.214 50 30 GEEARN Cc1ccn2c(c1)nc(C(=O)NC1CCN(c3ncccc3C#N)CC1)c2F ZINC000426593586 534347986 /nfs/dbraw/zinc/34/79/86/534347986.db2.gz GEGZGRUOKLULJS-UHFFFAOYSA-N 0 0 378.411 2.447 50 30 GEEARN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2CCO)c1 ZINC000095379059 518597569 /nfs/dbraw/zinc/59/75/69/518597569.db2.gz ZFIBRKKTMKHDEJ-KRWDZBQOSA-N 0 0 380.510 2.260 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3CCc2ccccc2)n(C)c1=O ZINC000012374127 518636588 /nfs/dbraw/zinc/63/65/88/518636588.db2.gz QGWKYQJNKOSKHN-UHFFFAOYSA-N 0 0 377.448 2.277 50 30 GEEARN C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(OC)c2)C1 ZINC000012581966 518687373 /nfs/dbraw/zinc/68/73/73/518687373.db2.gz NAZRSKUUTLAGBF-GOSISDBHSA-N 0 0 386.492 2.433 50 30 GEEARN C=CCN1C(=O)C(=CN[C@H](CC)Cc2c[nH]c3ccccc23)C(=O)NC1=S ZINC000006160350 518822335 /nfs/dbraw/zinc/82/23/35/518822335.db2.gz SVRBEFGOEQGXMW-RGHBXIHOSA-N 0 0 382.489 2.392 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)NC[C@H]3COc4ccccc4C3)cc2C1=O ZINC000032744646 518849859 /nfs/dbraw/zinc/84/98/59/518849859.db2.gz MBSCVYNLGBZMFT-AWEZNQCLSA-N 0 0 376.412 2.450 50 30 GEEARN C=CCN1C[C@@H](C(=O)N2CCC(Cc3nncn3-c3ccccc3)CC2)CC1=O ZINC000055358729 518870125 /nfs/dbraw/zinc/87/01/25/518870125.db2.gz FQSRQVDLPYCIBL-SFHVURJKSA-N 0 0 393.491 2.083 50 30 GEEARN C=CCNC(=O)CN1CCN(c2nc3c(Cl)c(C)nn3c3ccccc32)CC1 ZINC000057350591 518890703 /nfs/dbraw/zinc/89/07/03/518890703.db2.gz CFSUJFLZRBTQMV-UHFFFAOYSA-N 0 0 398.898 2.269 50 30 GEEARN C=CCOC[C@H](O)CN(CCC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036159915 518991456 /nfs/dbraw/zinc/99/14/56/518991456.db2.gz IKSDRTVJABTWLQ-CYBMUJFWSA-N 0 0 377.510 2.249 50 30 GEEARN C=CCn1c(C)cc(C(=O)CSc2nnc(CCC(N)=O)n2CC)c1C ZINC000007227193 519170888 /nfs/dbraw/zinc/17/08/88/519170888.db2.gz OAKQTIBKYQSBMC-UHFFFAOYSA-N 0 0 375.498 2.295 50 30 GEEARN C=CCn1c(SCC(=O)NC(C)C)nc2nc(N3CCCC3)sc2c1=O ZINC000065320197 519203931 /nfs/dbraw/zinc/20/39/31/519203931.db2.gz FBSLZJGNSFZMDL-UHFFFAOYSA-N 0 0 393.538 2.256 50 30 GEEARN C=CCn1c(SC[C@@H](O)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032751168 519234839 /nfs/dbraw/zinc/23/48/39/519234839.db2.gz BXHIBWMFCXSVOR-HUUCEWRRSA-N 0 0 379.507 2.192 50 30 GEEARN C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(C(=O)NC)no2)cn1 ZINC000065508211 519272961 /nfs/dbraw/zinc/27/29/61/519272961.db2.gz JAAKUVWDQRJTQV-UHFFFAOYSA-N 0 0 389.419 2.391 50 30 GEEARN CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000002263102 519750693 /nfs/dbraw/zinc/75/06/93/519750693.db2.gz PVJCJZUHDKNZPL-HNNXBMFYSA-N 0 0 395.463 2.138 50 30 GEEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C(C)=C1C(C)=O ZINC000002869400 519913737 /nfs/dbraw/zinc/91/37/37/519913737.db2.gz OUPUHECBALCRJN-GUYCJALGSA-N 0 0 390.402 2.478 50 30 GEEARN CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2ccc(C)c(C)c2)CC1 ZINC000032935620 520518335 /nfs/dbraw/zinc/51/83/35/520518335.db2.gz WSOAZFFHZKVQMR-UHFFFAOYSA-N 0 0 381.498 2.450 50 30 GEEARN CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486166 520819721 /nfs/dbraw/zinc/81/97/21/520819721.db2.gz YCTVLNOVVYDJAQ-UHFFFAOYSA-N 0 0 385.427 2.113 50 30 GEEARN CCOC(=O)[C@]1(C#N)[C@@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000017241786 521349140 /nfs/dbraw/zinc/34/91/40/521349140.db2.gz KKGGNFRPXOFJLG-BSKSSJJLSA-N 0 0 375.421 2.381 50 30 GEEARN CNC(=O)c1nnn(N=Cc2ccc(C)cc2)c1OCC(=O)c1ccccc1 ZINC000033337993 521928746 /nfs/dbraw/zinc/92/87/46/521928746.db2.gz ZNSUBAKBALOKCW-UUYOSTAYSA-N 0 0 377.404 2.090 50 30 GEEARN COc1cc(/C=N/NC(=N)c2nonc2N)ccc1OCc1ccc(F)cc1 ZINC000002207177 521989100 /nfs/dbraw/zinc/98/91/00/521989100.db2.gz YRZMCMOMQAJXGC-LSFURLLWSA-N 0 0 384.371 2.328 50 30 GEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302457 522714389 /nfs/dbraw/zinc/71/43/89/522714389.db2.gz YDUZXWHRARSSFP-UICBKRPASA-N 0 0 382.507 2.058 50 30 GEEARN CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O ZINC000014227231 523630777 /nfs/dbraw/zinc/63/07/77/523630777.db2.gz BQUFTGZTKHDRSL-JOCHJYFZSA-N 0 0 375.428 2.012 50 30 GEEARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000005168001 523746380 /nfs/dbraw/zinc/74/63/80/523746380.db2.gz NBWDEOKWJKFSGF-FQEVSTJZSA-N 0 0 386.427 2.325 50 30 GEEARN COc1ccc(O)c(/C=N/CCNS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c1 ZINC000003059460 524723158 /nfs/dbraw/zinc/72/31/58/524723158.db2.gz JSQPMVBBQDHJGE-WOJGMQOQSA-N 0 0 393.421 2.015 50 30 GEEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000000847092 525226702 /nfs/dbraw/zinc/22/67/02/525226702.db2.gz HCFFZMJZKNOZKB-GOSISDBHSA-N 0 0 385.420 2.275 50 30 GEEARN Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000022357942 525614737 /nfs/dbraw/zinc/61/47/37/525614737.db2.gz MRLODWLAXGTZRY-UHFFFAOYSA-N 0 0 393.490 2.266 50 30 GEEARN Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NCCC#N)n2N)c1 ZINC000026109571 526248762 /nfs/dbraw/zinc/24/87/62/526248762.db2.gz SBAZGCZFSPTOMH-UHFFFAOYSA-N 0 0 388.497 2.125 50 30 GEEARN CC(=O)CC(=O)C(C(C)=O)c1cc(=O)n(C)c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] ZINC000261492328 526386968 /nfs/dbraw/zinc/38/69/68/526386968.db2.gz UFSFGBYQJWXPAN-JQIJEIRASA-N 0 0 389.320 2.192 50 30 GEEARN [O-][n+]1cc(/C=N/N=C/c2cc(Br)ccc2O)[n+]([O-])c2ccccc21 ZINC000102317725 526391499 /nfs/dbraw/zinc/39/14/99/526391499.db2.gz PQDPSLBXEAOWEV-GCBPPVMSSA-N 0 0 387.193 2.028 50 30 GEEARN N#CCCN(CCC#N)C(=O)COC(=O)CCc1cnn(-c2ccccc2)c1 ZINC000036712886 526453395 /nfs/dbraw/zinc/45/33/95/526453395.db2.gz LBUJIMIQHIMDQK-UHFFFAOYSA-N 0 0 379.420 2.004 50 30 GEEARN N#C[C@@H]1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1Cc1ccccc1 ZINC000078813086 526501681 /nfs/dbraw/zinc/50/16/81/526501681.db2.gz DRIUFLCUYMSOKV-GOSISDBHSA-N 0 0 378.432 2.335 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1 ZINC000009374926 526833545 /nfs/dbraw/zinc/83/35/45/526833545.db2.gz UMMVHEVCQAOGLJ-MRXNPFEDSA-N 0 0 389.429 2.041 50 30 GEEARN NC(=O)CC1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020508863 526909886 /nfs/dbraw/zinc/90/98/86/526909886.db2.gz JGQQAYSNDGZMLD-BSBNDGSWSA-N 0 0 383.429 2.422 50 30 GEEARN O=C(Cc1noc2ccccc12)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000035392709 527347134 /nfs/dbraw/zinc/34/71/34/527347134.db2.gz NIKCLRAGUAVIPH-UHFFFAOYSA-N 0 0 398.444 2.480 50 30 GEEARN CCCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(C)=O)c1 ZINC000011907305 527879526 /nfs/dbraw/zinc/87/95/26/527879526.db2.gz LJJOJKHQFWNTDX-PLDZJGDPSA-N 0 0 380.491 2.291 50 30 GEEARN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccccc2)C=C1N1CCOCC1 ZINC000001498355 570246535 /nfs/dbraw/zinc/24/65/35/570246535.db2.gz JRHNIIQJJQXQTI-DYTRJAOYSA-N 0 0 382.441 2.277 50 30 GEEARN C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC1(C#N)CCCCC1 ZINC000048374802 570249951 /nfs/dbraw/zinc/24/99/51/570249951.db2.gz ZUBKCLDIPUCQOL-HNNXBMFYSA-N 0 0 377.510 2.426 50 30 GEEARN Nc1nnnn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000001194847 570257272 /nfs/dbraw/zinc/25/72/72/570257272.db2.gz NMGPPLHHLJLCOR-GIDUJCDVSA-N 0 0 378.146 2.068 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)c2oc3c(cccc3Cl)c2C)CC1 ZINC000053308992 570279914 /nfs/dbraw/zinc/27/99/14/570279914.db2.gz STUGVADWWCQQON-UHFFFAOYSA-N 0 0 375.856 2.455 50 30 GEEARN C=CCC1(CC=C)CCCN1C(=O)[C@@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000020535022 570283689 /nfs/dbraw/zinc/28/36/89/570283689.db2.gz VDKMJGSWWCMHED-LJQANCHMSA-N 0 0 389.540 2.071 50 30 GEEARN C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12 ZINC000012902112 570288789 /nfs/dbraw/zinc/28/87/89/570288789.db2.gz WHSZCJYHLPMLHS-UHFFFAOYSA-N 0 0 390.443 2.381 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)cc1 ZINC000014232010 570302603 /nfs/dbraw/zinc/30/26/03/570302603.db2.gz NLDQLUMCEOHQKQ-UHFFFAOYSA-N 0 0 397.500 2.318 50 30 GEEARN N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000016090758 570316046 /nfs/dbraw/zinc/31/60/46/570316046.db2.gz KOWITWMWZHBCDB-UHFFFAOYSA-N 0 0 377.416 2.343 50 30 GEEARN CCn1nc(C)c(S(=O)(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)c1C ZINC000575611937 570336578 /nfs/dbraw/zinc/33/65/78/570336578.db2.gz GYKXXGRKKLHLDZ-INIZCTEOSA-N 0 0 389.481 2.019 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2C1=O ZINC000008135753 570359336 /nfs/dbraw/zinc/35/93/36/570359336.db2.gz GWTSXPLIQXHOHW-UHFFFAOYSA-N 0 0 394.427 2.458 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](OCCO)c1ccsc1 ZINC000575621787 570370496 /nfs/dbraw/zinc/37/04/96/570370496.db2.gz ULVZHZKDWIQVNP-OAHLLOKOSA-N 0 0 393.852 2.078 50 30 GEEARN N#Cc1c(SCC(=O)Nc2ccc(F)cc2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987721 570389365 /nfs/dbraw/zinc/38/93/65/570389365.db2.gz TVBLLEDYZZZBNA-UHFFFAOYSA-N 0 0 376.394 2.432 50 30 GEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n1C ZINC000004251025 570497087 /nfs/dbraw/zinc/49/70/87/570497087.db2.gz DPVSYIPBISTZNR-UHFFFAOYSA-N 0 0 383.839 2.346 50 30 GEEARN C=CCN1C(=S)N(c2cccc(Br)c2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000004757988 570497673 /nfs/dbraw/zinc/49/76/73/570497673.db2.gz SLVZONGMBTXUFU-CHWSQXEVSA-N 0 0 387.324 2.208 50 30 GEEARN C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]CC(C)C)C(=O)[O-])c1 ZINC000005258983 570528238 /nfs/dbraw/zinc/52/82/38/570528238.db2.gz AKZNAKOATOJBGE-OAHLLOKOSA-N 0 0 378.498 2.186 50 30 GEEARN N#CCCn1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c2ccccc21 ZINC000005280390 570548721 /nfs/dbraw/zinc/54/87/21/570548721.db2.gz PDKFWHOPLBFHGH-UHFFFAOYSA-N 0 0 392.415 2.471 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005321413 570558187 /nfs/dbraw/zinc/55/81/87/570558187.db2.gz PGUYIOUTQNSYBR-ZQTAQHSISA-N 0 0 395.550 2.400 50 30 GEEARN C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000169681751 570602581 /nfs/dbraw/zinc/60/25/81/570602581.db2.gz LXZSLCVOAGDMEP-MJGOQNOKSA-N 0 0 393.447 2.160 50 30 GEEARN COC(=O)[C@@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000033012272 570625770 /nfs/dbraw/zinc/62/57/70/570625770.db2.gz UPEBRRSYMVKFNF-GFCCVEGCSA-N 0 0 391.493 2.295 50 30 GEEARN C#CCN1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1 ZINC000072312919 570648999 /nfs/dbraw/zinc/64/89/99/570648999.db2.gz BRCICLRZIFTSOG-UHFFFAOYSA-N 0 0 399.495 2.289 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000000870900 570683105 /nfs/dbraw/zinc/68/31/05/570683105.db2.gz ZPBPATKOUZPPMG-KRWDZBQOSA-N 0 0 378.856 2.347 50 30 GEEARN N#Cc1cccc(C(=O)N2CC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)c1 ZINC000169778203 570687318 /nfs/dbraw/zinc/68/73/18/570687318.db2.gz YOEPJZPMVFLJFV-HNNXBMFYSA-N 0 0 375.392 2.164 50 30 GEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)c1 ZINC000005799818 570692983 /nfs/dbraw/zinc/69/29/83/570692983.db2.gz RJVBZLALSQCCHQ-LFVOPCPISA-N 0 0 395.459 2.464 50 30 GEEARN CS(=O)(=O)CCNC(=O)Nc1cccc(COc2ccc(CC#N)cc2)c1 ZINC000058009042 570706954 /nfs/dbraw/zinc/70/69/54/570706954.db2.gz ZCRPKASBGYDYFH-UHFFFAOYSA-N 0 0 387.461 2.498 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC)c1OCC)CC(=O)N2 ZINC000086058046 570732637 /nfs/dbraw/zinc/73/26/37/570732637.db2.gz QCYPSKYNKUYUCQ-LBPRGKRZSA-N 0 0 385.445 2.377 50 30 GEEARN COC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccccc1 ZINC000013648006 570766586 /nfs/dbraw/zinc/76/65/86/570766586.db2.gz NNAQTEDCAJVGSL-XDJHFCHBSA-N 0 0 384.421 2.362 50 30 GEEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200792 570809043 /nfs/dbraw/zinc/80/90/43/570809043.db2.gz YPBPOFHDUHOTJG-MGPLVRAMSA-N 0 0 376.372 2.009 50 30 GEEARN Cc1nc(C#N)c(N2CCN(C(=O)CN(Cc3ccc(F)cc3)C3CC3)CC2)o1 ZINC000031583203 570816478 /nfs/dbraw/zinc/81/64/78/570816478.db2.gz PNXYOQLNLILVHL-UHFFFAOYSA-N 0 0 397.454 2.307 50 30 GEEARN CC(=O)c1ccc(N2C(=NC(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101258580 570817686 /nfs/dbraw/zinc/81/76/86/570817686.db2.gz ZPJZNVUXPMEGSV-MPOGACDISA-N 0 0 380.491 2.147 50 30 GEEARN N#Cc1c(COC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cn2ccccc12 ZINC000022416459 570889849 /nfs/dbraw/zinc/88/98/49/570889849.db2.gz HEGMMTZFELNNQQ-UHFFFAOYSA-N 0 0 380.404 2.109 50 30 GEEARN C#CCN(Cc1ccc(F)cc1)C(=O)CSCC(=O)Nc1cc(C)on1 ZINC000058186438 570984206 /nfs/dbraw/zinc/98/42/06/570984206.db2.gz LTSOKXAWDQUCGA-UHFFFAOYSA-N 0 0 375.425 2.456 50 30 GEEARN Cc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc2[nH]c(C)nc(=O)c12 ZINC000007718003 571020541 /nfs/dbraw/zinc/02/05/41/571020541.db2.gz QMMYLSKQJPAZML-UHFFFAOYSA-N 0 0 382.401 2.269 50 30 GEEARN S=C(NC[C@@H]1CCCO1)NN=Cc1cc2c(cc1Br)OCO2 ZINC000254618333 645572674 /nfs/dbraw/zinc/57/26/74/645572674.db2.gz LUJMDGYENXDFMO-JTQLQIEISA-N 0 0 386.271 2.155 50 30 GEEARN CN1c2ccccc2C(=NNS(=O)(=O)c2ccc(Br)cc2)C1=O ZINC000254797672 645573282 /nfs/dbraw/zinc/57/32/82/645573282.db2.gz KDOBCPIGVFEMIW-UHFFFAOYSA-N 0 0 394.250 2.108 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)[C@H]3CCCC[C@H]32)cc1Cl ZINC000333421877 647472358 /nfs/dbraw/zinc/47/23/58/647472358.db2.gz IDPNDPGRXALHFV-CVEARBPZSA-N 0 0 381.885 2.192 50 30 GEEARN N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)c1 ZINC000002645225 230826556 /nfs/dbraw/zinc/82/65/56/230826556.db2.gz RXSRNIWOCPANJK-UHFFFAOYSA-N 0 0 388.383 2.010 50 30 GEEARN N#Cc1cccc(NC(=O)[C@@H]2CC(=O)N(c3cnn(CC(F)(F)F)c3)C2)c1 ZINC000096101441 230999035 /nfs/dbraw/zinc/99/90/35/230999035.db2.gz YNUKNOQUSAPQLZ-GFCCVEGCSA-N 0 0 377.326 2.309 50 30 GEEARN N#CC1(NC(=O)COC(=O)CCNC(=O)/C=C\c2ccccc2)CCCCCC1 ZINC000096991287 231002099 /nfs/dbraw/zinc/00/20/99/231002099.db2.gz VEHSKGMDMIBKHE-KHPPLWFESA-N 0 0 397.475 2.482 50 30 GEEARN N#Cc1cccc(C(=O)N2CCn3nc(CNC(=O)C4CCCC4)cc3C2)c1 ZINC000426382699 231211396 /nfs/dbraw/zinc/21/13/96/231211396.db2.gz LVZDBUFWIPCFPB-UHFFFAOYSA-N 0 0 377.448 2.217 50 30 GEEARN O=C(CSc1nnc2scc(-c3ccccc3)n12)N=C1NC(=O)CS1 ZINC000009013816 531546743 /nfs/dbraw/zinc/54/67/43/531546743.db2.gz FYEKZUYZHPMNBV-UHFFFAOYSA-N 0 0 389.487 2.296 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC([C@H](O)c3ncc[nH]3)CC2)cc1Cl ZINC000170619753 531883149 /nfs/dbraw/zinc/88/31/49/531883149.db2.gz KJBBYZKEBYAGNT-HNNXBMFYSA-N 0 0 380.857 2.069 50 30 GEEARN N#C[C@H](C(=O)Nc1cccnc1)c1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000089794050 531924347 /nfs/dbraw/zinc/92/43/47/531924347.db2.gz QIZUMDWSNMYIRR-LBPRGKRZSA-N 0 0 384.193 2.326 50 30 GEEARN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2N2CCCCC2)C(=O)O1 ZINC000198711047 532481320 /nfs/dbraw/zinc/48/13/20/532481320.db2.gz WLFUMCJXRQNARP-QWRGUYRKSA-N 0 0 386.242 2.398 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000004982710 203755638 /nfs/dbraw/zinc/75/56/38/203755638.db2.gz ICQUWWDJOPNAHW-UHFFFAOYSA-N 0 0 376.400 2.408 50 30 GEEARN N#Cc1ccc(C(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)cc1 ZINC000263616481 203820487 /nfs/dbraw/zinc/82/04/87/203820487.db2.gz IYCUNWRZNSHQJN-UHFFFAOYSA-N 0 0 386.459 2.442 50 30 GEEARN COCc1cc(C)nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1C#N ZINC000004384519 204041855 /nfs/dbraw/zinc/04/18/55/204041855.db2.gz VUKUGANERWUWKX-UHFFFAOYSA-N 0 0 383.433 2.309 50 30 GEEARN C[C@H](Sc1nc2ccccc2c(=O)n1CCO)C(=O)Nc1ccccc1C#N ZINC000003443988 204007315 /nfs/dbraw/zinc/00/73/15/204007315.db2.gz PFZLEAOGCJQFNI-ZDUSSCGKSA-N 0 0 394.456 2.380 50 30 GEEARN c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc2c1OCO2 ZINC000004133139 204029518 /nfs/dbraw/zinc/02/95/18/204029518.db2.gz XJAFCLVSBLPHNI-UDWIEESQSA-N 0 0 381.440 2.247 50 30 GEEARN CC(=O)NC1=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc2C1=O ZINC000004184282 204031974 /nfs/dbraw/zinc/03/19/74/204031974.db2.gz CBWCMDQHOHYNBE-UHFFFAOYSA-N 0 0 393.418 2.375 50 30 GEEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004248263 204034532 /nfs/dbraw/zinc/03/45/32/204034532.db2.gz JTHXZWYCALOCEE-MRXNPFEDSA-N 0 0 394.475 2.340 50 30 GEEARN CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C#N)c1 ZINC000005120164 204112630 /nfs/dbraw/zinc/11/26/30/204112630.db2.gz OSBAMRDBLRIEBM-UHFFFAOYSA-N 0 0 375.425 2.024 50 30 GEEARN COc1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1OC ZINC000005175441 204117122 /nfs/dbraw/zinc/11/71/22/204117122.db2.gz IRLIPGMOOMHXTK-FYJGNVAPSA-N 0 0 398.444 2.402 50 30 GEEARN O=[N+]([O-])c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1 ZINC000005201093 204118561 /nfs/dbraw/zinc/11/85/61/204118561.db2.gz WIHUUGHHQMRGOV-CPNJWEJPSA-N 0 0 382.428 2.426 50 30 GEEARN COC(=O)c1cc(NC(=O)CSc2ncc(C#N)c(N)n2)ccc1Cl ZINC000004935418 204093029 /nfs/dbraw/zinc/09/30/29/204093029.db2.gz YZGYGZZCWOQWGP-UHFFFAOYSA-N 0 0 377.813 2.101 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1 ZINC000005516298 204137784 /nfs/dbraw/zinc/13/77/84/204137784.db2.gz XYHGSTQIUGVWLN-MPOGACDISA-N 0 0 382.507 2.487 50 30 GEEARN CC[C@@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000005643040 204144860 /nfs/dbraw/zinc/14/48/60/204144860.db2.gz AWLHKSZQLWZYGD-HUUCEWRRSA-N 0 0 395.550 2.476 50 30 GEEARN Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1cccc(Oc2ncccn2)c1 ZINC000006251222 204172595 /nfs/dbraw/zinc/17/25/95/204172595.db2.gz GWVFKFGLDOMNKY-NUGSKGIGSA-N 0 0 376.298 2.309 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)c(OC)c2)NC(=O)N1 ZINC000006759540 204201051 /nfs/dbraw/zinc/20/10/51/204201051.db2.gz XHDZKCSCWZRSCR-INIZCTEOSA-N 0 0 382.372 2.065 50 30 GEEARN COC(=O)CN1C(C(=O)c2ccccc2)=C(OC)c2ccccc2S1(=O)=O ZINC000006759683 204201170 /nfs/dbraw/zinc/20/11/70/204201170.db2.gz VHFYGWZIZRMNHN-UHFFFAOYSA-N 0 0 387.413 2.062 50 30 GEEARN Cc1nn(CC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)c(=O)c(C#N)c1C ZINC000007385435 204240068 /nfs/dbraw/zinc/24/00/68/204240068.db2.gz UMHAIEMHSAQWAA-UHFFFAOYSA-N 0 0 386.477 2.339 50 30 GEEARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@H]1CCCO1 ZINC000007534670 204242315 /nfs/dbraw/zinc/24/23/15/204242315.db2.gz GEIMGSDOSSHUIH-MRXNPFEDSA-N 0 0 384.392 2.108 50 30 GEEARN N#Cc1cnc(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc1N ZINC000008706034 204284708 /nfs/dbraw/zinc/28/47/08/204284708.db2.gz IWTUQMSQBNYGCY-UHFFFAOYSA-N 0 0 382.449 2.178 50 30 GEEARN CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C#N)cc1 ZINC000008010251 204259125 /nfs/dbraw/zinc/25/91/25/204259125.db2.gz MLBDZVNUHQCITH-UHFFFAOYSA-N 0 0 393.399 2.244 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000009440726 204310928 /nfs/dbraw/zinc/31/09/28/204310928.db2.gz IITKJWYSUDIGQZ-UHFFFAOYSA-N 0 0 384.304 2.099 50 30 GEEARN CNC(=O)[C@@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)c2ccccc2O1 ZINC000011158171 204343221 /nfs/dbraw/zinc/34/32/21/204343221.db2.gz IJDOSYYMFGCUOQ-KRWDZBQOSA-N 0 0 385.807 2.131 50 30 GEEARN Cc1ccc(C(=O)Nc2c(C#N)cnn2C)cc1S(=O)(=O)N1CCCCC1 ZINC000011226541 204344091 /nfs/dbraw/zinc/34/40/91/204344091.db2.gz GKSOKMTVVPXFQT-UHFFFAOYSA-N 0 0 387.465 2.027 50 30 GEEARN COC(=O)c1sc(N)c(C(=O)OC)c1COc1ccc(C#N)cc1OC ZINC000012804972 204452854 /nfs/dbraw/zinc/45/28/54/204452854.db2.gz KENGKBCKYYHIHY-UHFFFAOYSA-N 0 0 376.390 2.363 50 30 GEEARN Cc1cccc(C(=O)Nc2ccc(Oc3c(C#N)c(=O)n(C)c(=O)n3C)cc2)c1 ZINC000014210320 204530190 /nfs/dbraw/zinc/53/01/90/204530190.db2.gz DIJXSEUNOAVKSY-UHFFFAOYSA-N 0 0 390.399 2.309 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000018219692 204619075 /nfs/dbraw/zinc/61/90/75/204619075.db2.gz VKMQGLGPNZQBQS-AWEZNQCLSA-N 0 0 375.359 2.378 50 30 GEEARN C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000032863270 204923959 /nfs/dbraw/zinc/92/39/59/204923959.db2.gz XWZADTUUFBNFEQ-NVXWUHKLSA-N 0 0 390.509 2.153 50 30 GEEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3ncccn3)CC1)CCCC2 ZINC000035800822 204996965 /nfs/dbraw/zinc/99/69/65/204996965.db2.gz IGJAZEXRWILNAB-UHFFFAOYSA-N 0 0 382.493 2.049 50 30 GEEARN COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OC(C)(C)C ZINC000039291721 205040538 /nfs/dbraw/zinc/04/05/38/205040538.db2.gz UKVKNGDXVREPDE-HIFRSBDPSA-N 0 0 399.465 2.251 50 30 in-vitro GEEARN CC(C)Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000057486097 205158183 /nfs/dbraw/zinc/15/81/83/205158183.db2.gz RULICKGCZDKOAY-UHFFFAOYSA-N 0 0 382.445 2.391 50 30 GEEARN CCCCc1nc(C)cc(NCCn2ccc3[nH]c(=O)c(C#N)cc3c2=O)n1 ZINC000067431656 205246938 /nfs/dbraw/zinc/24/69/38/205246938.db2.gz IJOYAUBHXVCJBC-UHFFFAOYSA-N 0 0 378.436 2.115 50 30 GEEARN CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000090611921 205275807 /nfs/dbraw/zinc/27/58/07/205275807.db2.gz RLLAOFKTZGRBGX-QGZVFWFLSA-N 0 0 386.839 2.066 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O ZINC000014180346 205894994 /nfs/dbraw/zinc/89/49/94/205894994.db2.gz DKUZGOOAAUUUGO-KRWDZBQOSA-N 0 0 386.458 2.403 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(Cn3ccnc3)cc2)C1 ZINC000225479436 206051215 /nfs/dbraw/zinc/05/12/15/206051215.db2.gz IPWUWFGQFBFVCH-GOSISDBHSA-N 0 0 388.431 2.277 50 30 GEEARN Cn1cc([C@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccccc21 ZINC000096096544 206117457 /nfs/dbraw/zinc/11/74/57/206117457.db2.gz ZDFGJGBQQUFNAY-GOSISDBHSA-N 0 0 396.834 2.492 50 30 GEEARN CCOC(=O)c1cs/c(=N/N=C/c2cc(OC)c(OC)c(OC)c2)n1C ZINC000005243293 206216753 /nfs/dbraw/zinc/21/67/53/206216753.db2.gz PAYAIXPETPJPDX-JCAVOIIISA-N 0 0 379.438 2.224 50 30 GEEARN COC(=O)c1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000070929195 136165305 /nfs/dbraw/zinc/16/53/05/136165305.db2.gz HMTNCSBOACPVLY-UHFFFAOYSA-N 0 0 378.432 2.386 50 30 GEEARN N#Cc1cccnc1OC1CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1 ZINC000096119289 222384629 /nfs/dbraw/zinc/38/46/29/222384629.db2.gz LEASHKYKGOSIOK-UHFFFAOYSA-N 0 0 399.472 2.187 50 30 GEEARN C#CCNC(=O)c1nnc(N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000034837557 518287006 /nfs/dbraw/zinc/28/70/06/518287006.db2.gz QVQUTYYLTTVOHX-UHFFFAOYSA-N 0 0 389.434 2.459 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 ZINC000016263287 518290222 /nfs/dbraw/zinc/29/02/22/518290222.db2.gz GSSUHLINXRENNZ-UHFFFAOYSA-N 0 0 397.460 2.176 50 30 GEEARN CC(C)(C)OC(=O)N1CSC[C@@H]1C(=O)Nc1nnc(SCC#N)s1 ZINC000080344097 518817279 /nfs/dbraw/zinc/81/72/79/518817279.db2.gz CBAOOLIQTTYXIN-MRVPVSSYSA-N 0 0 387.512 2.402 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225105 518821715 /nfs/dbraw/zinc/82/17/15/518821715.db2.gz SZOFLSJRKLCEAJ-HJUNTIBCSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1CC2(CCC1=O)CCN(Cc1ccc(S(C)(=O)=O)cc1)CC2 ZINC000092107148 518860857 /nfs/dbraw/zinc/86/08/57/518860857.db2.gz VXBTVGKMNKQVOZ-UHFFFAOYSA-N 0 0 376.522 2.481 50 30 GEEARN C=CCN1C[C@H](C(=O)N2CCC(Cc3nncn3-c3ccccc3)CC2)CC1=O ZINC000055358728 518872218 /nfs/dbraw/zinc/87/22/18/518872218.db2.gz FQSRQVDLPYCIBL-GOSISDBHSA-N 0 0 393.491 2.083 50 30 GEEARN C=CCNC(=O)N1CCO[C@@H](CN(CC(C)C)C(=O)c2cccc(OC)c2)C1 ZINC000037613913 518904513 /nfs/dbraw/zinc/90/45/13/518904513.db2.gz FUNJRMGWBKRELB-LJQANCHMSA-N 0 0 389.496 2.390 50 30 GEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccccc2)c1=N ZINC000100627158 518932950 /nfs/dbraw/zinc/93/29/50/518932950.db2.gz HZFMGWNDRMWXQU-UHFFFAOYSA-N 0 0 385.427 2.093 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1 ZINC000022643906 518958143 /nfs/dbraw/zinc/95/81/43/518958143.db2.gz YSMNIENLRCXPQF-UHFFFAOYSA-N 0 0 399.472 2.312 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102006895 518977100 /nfs/dbraw/zinc/97/71/00/518977100.db2.gz FXIWRQHUKKPZMH-WIRSXHRWSA-N 0 0 390.407 2.324 50 30 GEEARN C=CCSc1nnc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)s1 ZINC000102301622 519084856 /nfs/dbraw/zinc/08/48/56/519084856.db2.gz SGWMSFHZGVWRJF-PHIMTYICSA-N 0 0 378.479 2.096 50 30 GEEARN C=CCn1c(=N)c(C(=O)NC2CCCCC2)cc2c1nc1ccccn1c2=O ZINC000100680845 519150085 /nfs/dbraw/zinc/15/00/85/519150085.db2.gz RWIFTEZDLNALKG-UHFFFAOYSA-N 0 0 377.448 2.377 50 30 GEEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCc2ccc(F)cc2)c2ccccc21 ZINC000033272453 519152189 /nfs/dbraw/zinc/15/21/89/519152189.db2.gz UKSVRMQZPBRHPT-UHFFFAOYSA-N 0 0 381.407 2.195 50 30 GEEARN CC#CCN(Cc1ccco1)C(=O)c1cn(C[C@@H]2COc3ccccc3O2)nn1 ZINC000012004382 519337705 /nfs/dbraw/zinc/33/77/05/519337705.db2.gz UVLZKNRKIOAZGV-QGZVFWFLSA-N 0 0 392.415 2.377 50 30 GEEARN CC(C)Cc1ccc(S(=O)(=O)N/N=C\c2ccc(OCC(N)=O)cc2)cc1 ZINC000032577583 519441130 /nfs/dbraw/zinc/44/11/30/519441130.db2.gz HMIBVHZSXAZGFP-MTJSOVHGSA-N 0 0 389.477 2.062 50 30 GEEARN CC(=O)N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]Cc2ccccc2)CC1 ZINC000065304917 519565103 /nfs/dbraw/zinc/56/51/03/519565103.db2.gz YDJMCQACTYBGBC-UHFFFAOYSA-N 0 0 380.448 2.326 50 30 GEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000101478518 519662869 /nfs/dbraw/zinc/66/28/69/519662869.db2.gz MDPNMHOYEJRAOK-GHNGSUTGSA-N 0 0 382.391 2.384 50 30 GEEARN CCC(C)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000009359841 520181353 /nfs/dbraw/zinc/18/13/53/520181353.db2.gz UDFLLSUINJMOOJ-SRZZPIQSSA-N 0 0 388.859 2.333 50 30 GEEARN CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1 ZINC000007126784 521417330 /nfs/dbraw/zinc/41/73/30/521417330.db2.gz GEWAREBGAXCMSL-NHCUHLMSSA-N 0 0 384.480 2.461 50 30 GEEARN CCOc1ccccc1[C@@H](C#Cc1ccc(N)nc1)N1CCC(C(N)=O)CC1 ZINC000095531442 521570956 /nfs/dbraw/zinc/57/09/56/521570956.db2.gz OAYRFRDLEATTIJ-LJQANCHMSA-N 0 0 378.476 2.353 50 30 GEEARN COc1cc(C=NN2C(=S)NNC2=C2N=NC3=C2CCC3)ccc1OC(C)=O ZINC000019827529 522002167 /nfs/dbraw/zinc/00/21/67/522002167.db2.gz CCCJXFUFNWXHSS-DJKKODMXSA-N 0 0 398.448 2.262 50 30 GEEARN CCc1nnc(NC(=O)C(=O)NCCOC(=O)c2ccccc2Cl)s1 ZINC000004658929 522722400 /nfs/dbraw/zinc/72/24/00/522722400.db2.gz NWHGINUQHLOYFY-UHFFFAOYSA-N 0 0 382.829 2.315 50 30 GEEARN COc1ccc(/N=C2/c3ccccc3N(CN3CCOCC3)C2=O)c(OC)c1 ZINC000020058553 523469302 /nfs/dbraw/zinc/46/93/02/523469302.db2.gz VLDZJIZEOVBLTP-XDOYNYLZSA-N 0 0 381.432 2.461 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000103962046 523788652 /nfs/dbraw/zinc/78/86/52/523788652.db2.gz BZQHHVWKZBUXTQ-HVESIFNPSA-N 0 0 387.388 2.370 50 30 GEEARN COC(=O)[C@@H]1[C@@H]2C3=C(CCC3=O)C[C@@H]2[C@H]2CC3=C(C(=O)CC3)[C@@H]2[C@@H]1C(=O)OC ZINC000071785859 523809182 /nfs/dbraw/zinc/80/91/82/523809182.db2.gz DGYVSDHTPDYGPW-CCVMMDFNSA-N 0 0 384.428 2.170 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000101318016 523822101 /nfs/dbraw/zinc/82/21/01/523822101.db2.gz LIYAUHWLYPEMEU-KTHXIROKSA-N 0 0 396.490 2.063 50 30 GEEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013809985 523914652 /nfs/dbraw/zinc/91/46/52/523914652.db2.gz DTBZKPPLQHXOLR-OWCLPIDISA-N 0 0 381.480 2.482 50 30 GEEARN Cc1ccc(Cl)cc1N1CCN(C(N)=NS(=O)(=O)c2ccccc2)CC1 ZINC000013366837 524730705 /nfs/dbraw/zinc/73/07/05/524730705.db2.gz IUFIWDXHZAGRTB-UHFFFAOYSA-N 0 0 392.912 2.474 50 30 GEEARN COc1ccccc1[C@@H](NC(=O)[C@@H](C#N)c1nc(C)cc(C)n1)c1nccn1C ZINC000095453883 524738698 /nfs/dbraw/zinc/73/86/98/524738698.db2.gz ZJWRMZLYODJGHC-FUHWJXTLSA-N 0 0 390.447 2.349 50 30 GEEARN O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1cccc2cccnc21 ZINC000005234086 534852260 /nfs/dbraw/zinc/85/22/60/534852260.db2.gz HXDFIMTYSNUVSB-UHFFFAOYSA-N 0 0 382.397 2.236 50 30 GEEARN C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000004351837 525894186 /nfs/dbraw/zinc/89/41/86/525894186.db2.gz YRGZCOAFYRNDPF-CQSZACIVSA-N 0 0 397.431 2.228 50 30 GEEARN COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102666142 525927774 /nfs/dbraw/zinc/92/77/74/525927774.db2.gz PJYWHNQHJCJITE-SVQNHAPJSA-N 0 0 396.534 2.338 50 30 GEEARN COc1cccc(C[C@H](C#N)c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)c1 ZINC000025286887 526073869 /nfs/dbraw/zinc/07/38/69/526073869.db2.gz XTGWQBZAMZYHID-OAHLLOKOSA-N 0 0 388.431 2.102 50 30 GEEARN N#CCCN(C(=O)CCC(=O)N[C@H]1CCO[C@@]2(CCOC2)C1)c1ccccc1 ZINC000095457953 526448071 /nfs/dbraw/zinc/44/80/71/526448071.db2.gz ZXCPZELCTOIEEJ-UWJYYQICSA-N 0 0 385.464 2.168 50 30 GEEARN C=CCNC(=O)N1CCc2nc(N3CCc4ccccc4C3)nc(N(C)C)c2C1 ZINC000096280957 526585553 /nfs/dbraw/zinc/58/55/53/526585553.db2.gz ODPSZXSBERDROB-UHFFFAOYSA-N 0 0 392.507 2.359 50 30 GEEARN Cc1occc1-c1nnc(SCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)o1 ZINC000095460208 526797112 /nfs/dbraw/zinc/79/71/12/526797112.db2.gz HMBCHNPTFSDMOP-HNNXBMFYSA-N 0 0 389.481 2.423 50 30 GEEARN C=CCOc1ccc(/C=C\C(=O)N2CCN(c3cnccn3)CC2)cc1OC ZINC000096983332 526835385 /nfs/dbraw/zinc/83/53/85/526835385.db2.gz BTCGZIPNMCXDHT-ALCCZGGFSA-N 0 0 380.448 2.412 50 30 GEEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(=O)NC ZINC000003433170 527326060 /nfs/dbraw/zinc/32/60/60/527326060.db2.gz CPHKFJOHMXRSFU-LLVKDONJSA-N 0 0 393.444 2.118 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccc(CC)cc2)c(=O)c1=O ZINC000033268770 527362059 /nfs/dbraw/zinc/36/20/59/527362059.db2.gz CWDXFXWXSPCWOP-UHFFFAOYSA-N 0 0 377.444 2.228 50 30 GEEARN COc1nccc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)c1C#N ZINC000091644817 537145403 /nfs/dbraw/zinc/14/54/03/537145403.db2.gz DKGHVUAPDXGEHN-MRXNPFEDSA-N 0 0 384.480 2.350 50 30 GEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@]12c1ccccc1NC2=O ZINC000002181941 570252815 /nfs/dbraw/zinc/25/28/15/570252815.db2.gz ZHGVJFZMFPLLRQ-NRFANRHFSA-N 0 0 398.415 2.032 50 30 GEEARN N#Cc1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3)nccn2c1=O ZINC000049008209 570259115 /nfs/dbraw/zinc/25/91/15/570259115.db2.gz YSSJPJUJAGBLPC-UHFFFAOYSA-N 0 0 386.371 2.194 50 30 GEEARN CCCCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC1=C2C(=O)CCC1 ZINC000020583290 570268808 /nfs/dbraw/zinc/26/88/08/570268808.db2.gz WVICGXARVBBJFV-JOCHJYFZSA-N 0 0 396.443 2.452 50 30 GEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@H]3C(N)=O)c(=O)oc2c1 ZINC000035686236 570312829 /nfs/dbraw/zinc/31/28/29/570312829.db2.gz LFOLNTRKOGECNX-SFHVURJKSA-N 0 0 398.459 2.465 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2)c1 ZINC000016047015 570313599 /nfs/dbraw/zinc/31/35/99/570313599.db2.gz TWIVBRMVBGLUBD-UHFFFAOYSA-N 0 0 397.378 2.432 50 30 GEEARN C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1 ZINC000012942951 570315920 /nfs/dbraw/zinc/31/59/20/570315920.db2.gz NXLDSYXQCJNCCF-SJKOYZFVSA-N 0 0 379.372 2.218 50 30 GEEARN Cc1cc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)n(-c2ccc(C)cc2)n1 ZINC000012949547 570317661 /nfs/dbraw/zinc/31/76/61/570317661.db2.gz JDZAYXNPOJYNOB-UHFFFAOYSA-N 0 0 376.420 2.173 50 30 GEEARN COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OS(C)(=O)=O ZINC000003131709 570330134 /nfs/dbraw/zinc/33/01/34/570330134.db2.gz PDCCWTZTFJXSDQ-VCHYOVAHSA-N 0 0 397.453 2.493 50 30 GEEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004898019 570359236 /nfs/dbraw/zinc/35/92/36/570359236.db2.gz BOXVZCRJFHCCIO-LVQVYYBASA-N 0 0 398.463 2.429 50 30 GEEARN Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000035431076 570359237 /nfs/dbraw/zinc/35/92/37/570359237.db2.gz CHFSCCBPCZWYLY-QGZVFWFLSA-N 0 0 383.429 2.185 50 30 GEEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(Cc1ccc(C)cc1)c3=O ZINC000004912413 570364624 /nfs/dbraw/zinc/36/46/24/570364624.db2.gz GZUOBSJIRRBCGS-UHFFFAOYSA-N 0 0 377.448 2.309 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](OCCO)c1cccs1 ZINC000575619504 570368130 /nfs/dbraw/zinc/36/81/30/570368130.db2.gz GFGDIZORMSFXRP-AWEZNQCLSA-N 0 0 393.852 2.078 50 30 GEEARN COc1ccc(CNC(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1OC ZINC000090730949 570413306 /nfs/dbraw/zinc/41/33/06/570413306.db2.gz AZHYACHAVGJBSA-UHFFFAOYSA-N 0 0 398.415 2.314 50 30 GEEARN C=CCn1c(SCC(=O)NCCOC)nc2sc3c(c2c1=O)CCCC3 ZINC000001792979 570425016 /nfs/dbraw/zinc/42/50/16/570425016.db2.gz LHMLYWAZVDYRGK-UHFFFAOYSA-N 0 0 393.534 2.378 50 30 GEEARN C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000239562578 570430367 /nfs/dbraw/zinc/43/03/67/570430367.db2.gz DPWZGYIZQCRJHC-BCRJPVCJSA-N 0 0 390.476 2.323 50 30 GEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000001889136 570439033 /nfs/dbraw/zinc/43/90/33/570439033.db2.gz MXTLSJUGQICLEK-MSUUIHNZSA-N 0 0 393.355 2.258 50 30 GEEARN C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Br)cc1 ZINC000011859817 570439808 /nfs/dbraw/zinc/43/98/08/570439808.db2.gz QTASTYVIWJREBG-OWBHPGMISA-N 0 0 375.269 2.255 50 30 GEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000006294862 570476055 /nfs/dbraw/zinc/47/60/55/570476055.db2.gz SGBRNPBHCUPWRO-GOSISDBHSA-N 0 0 383.400 2.274 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F ZINC000009009156 570546189 /nfs/dbraw/zinc/54/61/89/570546189.db2.gz PEBMRHGVCMQJOM-INIZCTEOSA-N 0 0 391.420 2.474 50 30 GEEARN C#CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156981 570554188 /nfs/dbraw/zinc/55/41/88/570554188.db2.gz WCDULTWVGUBPHO-CQSZACIVSA-N 0 0 389.521 2.085 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F ZINC000009436613 570558595 /nfs/dbraw/zinc/55/85/95/570558595.db2.gz MIWZGYPWFWRZAI-MRXNPFEDSA-N 0 0 375.352 2.006 50 30 GEEARN N#Cc1ccccc1NC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 ZINC000013734179 570673212 /nfs/dbraw/zinc/67/32/12/570673212.db2.gz KKLLKYSDPFQRFW-AWEZNQCLSA-N 0 0 384.461 2.245 50 30 GEEARN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)N(CCC#N)CCC#N ZINC000058196197 570718420 /nfs/dbraw/zinc/71/84/20/570718420.db2.gz MMXWUISTYLICNS-INIZCTEOSA-N 0 0 377.489 2.022 50 30 GEEARN COC(=O)c1sc2nc(C)nc(N(C)CCCc3[nH]nc(N)c3C#N)c2c1C ZINC000015113697 570736616 /nfs/dbraw/zinc/73/66/16/570736616.db2.gz QVIPBSWAGLVYOD-UHFFFAOYSA-N 0 0 399.480 2.341 50 30 GEEARN COc1ccc([C@@H](CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1 ZINC000025461273 570754520 /nfs/dbraw/zinc/75/45/20/570754520.db2.gz VIZHIAFISPFVDF-HXUWFJFHSA-N 0 0 395.459 2.135 50 30 GEEARN COc1ccc(NC(=NS(C)(=O)=O)NCc2ccc(F)cc2)cc1OC ZINC000033116397 570813989 /nfs/dbraw/zinc/81/39/89/570813989.db2.gz IUUINQDRVPHACU-UHFFFAOYSA-N 0 0 381.429 2.360 50 30 GEEARN Cc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000032825853 570839743 /nfs/dbraw/zinc/83/97/43/570839743.db2.gz LANDTCDQJSOVCT-UHFFFAOYSA-N 0 0 398.532 2.357 50 30 GEEARN Cc1cc(-c2cn3cc(C(=O)N4CCC(C#N)CC4)nc3c(=O)n2C)c(C)o1 ZINC000072473554 570881717 /nfs/dbraw/zinc/88/17/17/570881717.db2.gz FDPFXBWUNCNWAF-UHFFFAOYSA-N 0 0 379.420 2.286 50 30 GEEARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O ZINC000032899002 570888638 /nfs/dbraw/zinc/88/86/38/570888638.db2.gz WNSBREDBJNOITF-ZHRRBRCNSA-N 0 0 381.476 2.291 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccc(OCC)cc2)c(=O)c1=O ZINC000033268758 570893208 /nfs/dbraw/zinc/89/32/08/570893208.db2.gz ZIFBDZNOVWDPCQ-UHFFFAOYSA-N 0 0 393.443 2.064 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccccc2OCC)c(=O)c1=O ZINC000033268742 570893878 /nfs/dbraw/zinc/89/38/78/570893878.db2.gz WLKHZAPPKHTQRQ-UHFFFAOYSA-N 0 0 393.443 2.064 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OCC)cc2)c1=O ZINC000051316009 570907640 /nfs/dbraw/zinc/90/76/40/570907640.db2.gz VXQNPYSCZJUBAK-UHFFFAOYSA-N 0 0 379.416 2.387 50 30 GEEARN N#Cc1ccc(NC(=O)CSc2n[nH]c(=O)c3cc(-c4ccco4)nn32)cc1 ZINC000016843753 570913585 /nfs/dbraw/zinc/91/35/85/570913585.db2.gz SEQUITIUSQVGSJ-UHFFFAOYSA-N 0 0 392.400 2.280 50 30 GEEARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)COc1ccccc1C#N ZINC000089960981 570921679 /nfs/dbraw/zinc/92/16/79/570921679.db2.gz SZNBYLRWFCHBFP-UHFFFAOYSA-N 0 0 395.415 2.195 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccncc1 ZINC000016737461 570932067 /nfs/dbraw/zinc/93/20/67/570932067.db2.gz PULOTTXPKJJELE-SFHVURJKSA-N 0 0 396.399 2.078 50 30 GEEARN O=C1CN(/N=C/c2cccc(F)c2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002093263 570940544 /nfs/dbraw/zinc/94/05/44/570940544.db2.gz FGLVICWNZYEQTE-LCLGRWFKSA-N 0 0 376.391 2.437 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000252383373 570955099 /nfs/dbraw/zinc/95/50/99/570955099.db2.gz PGUYIOUTQNSYBR-GPIGLOJISA-N 0 0 395.550 2.400 50 30 GEEARN C=CCNC(=O)NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl ZINC000003325535 570957272 /nfs/dbraw/zinc/95/72/72/570957272.db2.gz KSVOEKLBOSDKGA-VIFPVBQESA-N 0 0 375.208 2.316 50 30 GEEARN Cc1ccc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c(C)c1 ZINC000012751173 571003807 /nfs/dbraw/zinc/00/38/07/571003807.db2.gz RGAIUTSKHVCPNN-UHFFFAOYSA-N 0 0 385.489 2.454 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC)cc1)CC(=O)N2 ZINC000046074514 571019455 /nfs/dbraw/zinc/01/94/55/571019455.db2.gz CPANQKODCSEVAI-LBPRGKRZSA-N 0 0 386.433 2.121 50 30 GEEARN N#CC1(C(=O)N2CCC3(CCC(=O)N(Cc4cccnc4)C3)CC2)CCOCC1 ZINC000091645541 571021869 /nfs/dbraw/zinc/02/18/69/571021869.db2.gz OUOLDMDFPLZILZ-UHFFFAOYSA-N 0 0 396.491 2.133 50 30 GEEARN C=CCN1C(=O)NC(=O)C(CCc2ccccn2)(CCc2ccccn2)C1=O ZINC000004809829 571042942 /nfs/dbraw/zinc/04/29/42/571042942.db2.gz ZHNZXPYKEQYCSN-UHFFFAOYSA-N 0 0 378.432 2.293 50 30 GEEARN C=CCn1c(S[C@H](C(C)=O)C(=O)N(C)C)nc2sc(CC)cc2c1=O ZINC000003267899 642321867 /nfs/dbraw/zinc/32/18/67/642321867.db2.gz TVTWILOATNTJQO-CYBMUJFWSA-N 0 0 379.507 2.344 50 30 GEEARN CS(=O)(=O)Nc1ccccc1CNC(=O)CCS(=O)(=O)C1CCCC1 ZINC000040142172 642521535 /nfs/dbraw/zinc/52/15/35/642521535.db2.gz IZSVBVMNOOXKNI-UHFFFAOYSA-N 0 0 388.511 2.262 50 30 GEEARN O=C(Nc1nc[nH]n1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095477670 643088535 /nfs/dbraw/zinc/08/85/35/643088535.db2.gz BGTGTHBFXQOBNA-SSDOTTSWSA-N 0 0 390.201 2.085 50 30 GEEARN COCCCn1c(=O)c(=Cc2c(Cl)cccc2Cl)sc1=C(C#N)C#N ZINC000254843355 645573349 /nfs/dbraw/zinc/57/33/49/645573349.db2.gz NPTBJIZPCZEATG-UHFFFAOYSA-N 0 0 394.283 2.280 50 30 GEEARN COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000005408963 230841495 /nfs/dbraw/zinc/84/14/95/230841495.db2.gz YVOHQSOVDJRZEZ-SFHVURJKSA-N 0 0 383.400 2.280 50 30 GEEARN CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)cc1 ZINC000002479039 529785722 /nfs/dbraw/zinc/78/57/22/529785722.db2.gz RVCVSGOYXPOMQP-GOSISDBHSA-N 0 0 384.407 2.462 50 30 GEEARN CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423910 531549784 /nfs/dbraw/zinc/54/97/84/531549784.db2.gz URGOWWRKKVHSGO-MAUACMKFSA-N 0 0 382.507 2.487 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H](C#N)C2CC2)cc1Br ZINC000078989258 531922373 /nfs/dbraw/zinc/92/23/73/531922373.db2.gz KJOZOVMTYVQNHO-GFCCVEGCSA-N 0 0 387.255 2.158 50 30 GEEARN NC(=S)C(=NNc1ccc(Cl)c(C(F)(F)F)c1)C(=O)N1CCOCC1 ZINC000254902511 532573115 /nfs/dbraw/zinc/57/31/15/532573115.db2.gz REKGAKHVEXEPMI-UHFFFAOYSA-N 0 0 394.806 2.272 50 30 GEEARN C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)C[C@](C)(CC)OC3 ZINC000002346645 203779945 /nfs/dbraw/zinc/77/99/45/203779945.db2.gz IZACSYCOJOLKQT-KRWDZBQOSA-N 0 0 379.507 2.463 50 30 GEEARN COc1ccc([C@H]2c3c(=O)[nH]c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004248257 204033758 /nfs/dbraw/zinc/03/37/58/204033758.db2.gz OTTIOJAXUOPSCM-OAHLLOKOSA-N 0 0 381.432 2.283 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 ZINC000004784849 204076244 /nfs/dbraw/zinc/07/62/44/204076244.db2.gz RDRWIGKQBPMTSY-OAHLLOKOSA-N 0 0 386.835 2.303 50 30 GEEARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(C#N)cc1 ZINC000004895606 204087474 /nfs/dbraw/zinc/08/74/74/204087474.db2.gz UECQPHIZJBPEDR-UHFFFAOYSA-N 0 0 378.432 2.106 50 30 GEEARN CCOC(=O)NC([O-])=C(C#N)C=NOCCOc1cccc(C(F)(F)F)c1 ZINC000005196097 204118490 /nfs/dbraw/zinc/11/84/90/204118490.db2.gz NNQDNAXLALNNHC-VARIZKOUSA-N 0 0 387.314 2.499 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000005225785 204120052 /nfs/dbraw/zinc/12/00/52/204120052.db2.gz DPVSWUOKBXEBRG-SWLSLZBESA-N 0 0 389.296 2.070 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005322658 204125456 /nfs/dbraw/zinc/12/54/56/204125456.db2.gz BNTCZYKTRORYHC-PFANNTFUSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1ccc(S(=O)(=O)N(C)CCCC(=O)ONC(=N)c2ccccc2)cc1 ZINC000005047647 204107227 /nfs/dbraw/zinc/10/72/27/204107227.db2.gz DIGMSJVUFSRKRO-UHFFFAOYSA-N 0 0 389.477 2.259 50 30 GEEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000005550599 204138699 /nfs/dbraw/zinc/13/86/99/204138699.db2.gz RYLZFHYYSGMEIS-UHFFFAOYSA-N 0 0 395.893 2.420 50 30 GEEARN COc1ccc(CCNC(=O)C(=O)Nc2sc3c(c2C#N)CCC3)cc1OC ZINC000006662100 204190442 /nfs/dbraw/zinc/19/04/42/204190442.db2.gz GSTWNLSVFJAPFK-UHFFFAOYSA-N 0 0 399.472 2.423 50 30 GEEARN N#Cc1cccc(COC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)c1 ZINC000007565820 204243597 /nfs/dbraw/zinc/24/35/97/204243597.db2.gz BCUTWFKFVPRWRF-UHFFFAOYSA-N 0 0 377.400 2.158 50 30 GEEARN COCCOC(=O)C1=C(C)N([C@H](C)COC)C(=O)N[C@@H]1c1ccc(C#N)cc1 ZINC000008131792 204263172 /nfs/dbraw/zinc/26/31/72/204263172.db2.gz ISJCCXCIIHJRMV-FZKQIMNGSA-N 0 0 387.436 2.123 50 30 GEEARN CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(Cc3cccs3)c2C)c1=O ZINC000010851729 204339775 /nfs/dbraw/zinc/33/97/75/204339775.db2.gz WKOFUWIPJLSUAY-UHFFFAOYSA-N 0 0 396.472 2.313 50 30 GEEARN CCN(Cc1cccc(C#N)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000010431323 204335224 /nfs/dbraw/zinc/33/52/24/204335224.db2.gz BXWDTPFOJYHJDG-UHFFFAOYSA-N 0 0 375.432 2.065 50 30 GEEARN N#Cc1ccc(CS(=O)(=O)N2CCC(NC(=O)c3ccccc3)CC2)cc1 ZINC000010679748 204337923 /nfs/dbraw/zinc/33/79/23/204337923.db2.gz ASWDSTWDVNIDDO-UHFFFAOYSA-N 0 0 383.473 2.282 50 30 GEEARN Cc1cccc(CN2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1 ZINC000012756224 204444313 /nfs/dbraw/zinc/44/43/13/204444313.db2.gz QKWKOJDPMAOLIW-UHFFFAOYSA-N 0 0 392.503 2.449 50 30 GEEARN CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000014518919 204534389 /nfs/dbraw/zinc/53/43/89/204534389.db2.gz LENGHGLODOEEFP-UHFFFAOYSA-N 0 0 378.392 2.165 50 30 GEEARN COc1ccc2c(C)nc(NC(=N)NS(=O)(=O)c3ccc(C)cc3)nc2c1 ZINC000018117034 204616099 /nfs/dbraw/zinc/61/60/99/204616099.db2.gz KTTYMVLGEOECTG-UHFFFAOYSA-N 0 0 385.449 2.180 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1 ZINC000017748557 204612299 /nfs/dbraw/zinc/61/22/99/204612299.db2.gz VBNAMHIERXFFRT-OFXSGMSSSA-N 0 0 384.910 2.347 50 30 GEEARN CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2ccccc2c(=O)[nH]1 ZINC000021843077 204766131 /nfs/dbraw/zinc/76/61/31/204766131.db2.gz PQAFUJPUXFYQKP-UHFFFAOYSA-N 0 0 393.472 2.415 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@@H]1Cc2ccccc2O1 ZINC000035286935 204983937 /nfs/dbraw/zinc/98/39/37/204983937.db2.gz FPXHPODNIKOREK-KRWDZBQOSA-N 0 0 385.445 2.099 50 30 GEEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1 ZINC000040087056 205050758 /nfs/dbraw/zinc/05/07/58/205050758.db2.gz QDTORYGSGMBUDZ-UHFFFAOYSA-N 0 0 390.399 2.492 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1COc2ccccc2C1 ZINC000053046185 205134883 /nfs/dbraw/zinc/13/48/83/205134883.db2.gz YKSKDARXLBKHNR-KRWDZBQOSA-N 0 0 375.432 2.270 50 30 GEEARN CCN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1 ZINC000058180771 205167250 /nfs/dbraw/zinc/16/72/50/205167250.db2.gz ZUXRXXLGLYVQRC-NRFANRHFSA-N 0 0 376.416 2.378 50 30 GEEARN Cc1nc(-c2ccccc2)n(CC(=O)Nc2cccc(C#N)c2)c(=O)c1CCO ZINC000067300332 205245035 /nfs/dbraw/zinc/24/50/35/205245035.db2.gz JYJPJLHDZYMSDM-UHFFFAOYSA-N 0 0 388.427 2.264 50 30 GEEARN COC(=O)c1cccc(CN2Cc3c(OC)ccc(OC)c3[C@H](O)C2)c1C#N ZINC000089435103 205406136 /nfs/dbraw/zinc/40/61/36/205406136.db2.gz JARPQORKJHRGBB-QGZVFWFLSA-N 0 0 382.416 2.411 50 30 GEEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NS(=O)(=O)c2cccc(F)c2)cc1 ZINC000220679889 205974599 /nfs/dbraw/zinc/97/45/99/205974599.db2.gz GXNPVHZGRVVQFM-QZTJIDSGSA-N 0 0 376.409 2.212 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(Br)o2)C1 ZINC000225482001 206051753 /nfs/dbraw/zinc/05/17/53/206051753.db2.gz CBXBRZQLMOVVTL-SNVBAGLBSA-N 0 0 377.198 2.387 50 30 GEEARN COc1ccc(/C=C/C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)cc1OC ZINC000225481159 206051997 /nfs/dbraw/zinc/05/19/97/206051997.db2.gz LXRZEUGXWCCPIN-BVBGJJFLSA-N 0 0 394.431 2.449 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1 ZINC000225482294 206052080 /nfs/dbraw/zinc/05/20/80/206052080.db2.gz LASHVXMXPFYMAT-ZDUSSCGKSA-N 0 0 376.372 2.138 50 30 GEEARN Cc1cccc(N2CCN(CCCNS(=O)(=O)c3cccc(C#N)c3)CC2)c1 ZINC000032825855 206092924 /nfs/dbraw/zinc/09/29/24/206092924.db2.gz OLIKCUPZCFOAFJ-UHFFFAOYSA-N 0 0 398.532 2.357 50 30 GEEARN Cn1cc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)c2ccccc21 ZINC000096096545 206118037 /nfs/dbraw/zinc/11/80/37/206118037.db2.gz ZDFGJGBQQUFNAY-SFHVURJKSA-N 0 0 396.834 2.492 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](Oc3ncc(F)cn3)CC2)cc1 ZINC000252537690 206143744 /nfs/dbraw/zinc/14/37/44/206143744.db2.gz MASKMNIDWFJCTN-SHTZXODSSA-N 0 0 376.413 2.156 50 30 GEEARN COc1ccccc1OCC(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070929226 136165377 /nfs/dbraw/zinc/16/53/77/136165377.db2.gz LTZFSWOLSKSYPJ-UHFFFAOYSA-N 0 0 380.448 2.373 50 30 GEEARN CN(C)[C@H](C(=O)N1CCN(c2ccccc2C#N)C(=O)C1)c1ccc(F)cc1 ZINC000082092575 136173490 /nfs/dbraw/zinc/17/34/90/136173490.db2.gz SLKBGYDDEKASRG-FQEVSTJZSA-N 0 0 380.423 2.175 50 30 GEEARN N#Cc1cccc(N2CCC3(CCC(=O)N(CCCn4ccnc4)C3)CC2)n1 ZINC000091637093 136176929 /nfs/dbraw/zinc/17/69/29/136176929.db2.gz MGGTZFAXWQAZRY-UHFFFAOYSA-N 0 0 378.480 2.449 50 30 GEEARN C#CCSc1nnc(CNS(=O)(=O)c2ccc(Cl)cc2)n1CC=C ZINC000003125256 518339348 /nfs/dbraw/zinc/33/93/48/518339348.db2.gz IEDHSIYKAXXNMZ-UHFFFAOYSA-N 0 0 382.898 2.321 50 30 GEEARN C=C(C)CN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000057682256 518597181 /nfs/dbraw/zinc/59/71/81/518597181.db2.gz RRBADZHWVKABMG-UHFFFAOYSA-N 0 0 386.901 2.399 50 30 GEEARN C=CCN(CC(=O)NCc1ccccc1)S(=O)(=O)c1cccc(C(C)=O)c1 ZINC000032510266 518756123 /nfs/dbraw/zinc/75/61/23/518756123.db2.gz GHXCQIXEBOAVTC-UHFFFAOYSA-N 0 0 386.473 2.382 50 30 GEEARN C=CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccc(Cl)s1 ZINC000032851000 518760698 /nfs/dbraw/zinc/76/06/98/518760698.db2.gz XBQDCQRYNQQKPP-UHFFFAOYSA-N 0 0 394.884 2.040 50 30 GEEARN C=CCN(Cc1ccccc1OC)C(=O)c1cnc(N2CCN(C)CC2)nc1C ZINC000055108851 518788042 /nfs/dbraw/zinc/78/80/42/518788042.db2.gz UOWGAFSEVCARNS-UHFFFAOYSA-N 0 0 395.507 2.374 50 30 GEEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)COC(=O)CCC ZINC000036204846 518802012 /nfs/dbraw/zinc/80/20/12/518802012.db2.gz UDNKBPJAJAVLLH-AWEZNQCLSA-N 0 0 393.509 2.294 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(C)cc3)cc2C1=O ZINC000008246193 518849560 /nfs/dbraw/zinc/84/95/60/518849560.db2.gz HMXBQTAPPWZLNP-UHFFFAOYSA-N 0 0 391.427 2.488 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3ccc4c(c3)OCO4)cc2C1=O ZINC000005569528 518850221 /nfs/dbraw/zinc/85/02/21/518850221.db2.gz OWVQOUNCFXVPJW-UHFFFAOYSA-N 0 0 393.351 2.237 50 30 GEEARN CC(C)(C)c1ccc([C@H](C#N)NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1 ZINC000066396437 519049977 /nfs/dbraw/zinc/04/99/77/519049977.db2.gz HTTCWJMTNSAVIT-HRAATJIYSA-N 0 0 382.464 2.385 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2cccc(OC)c2)c(=O)c1=O ZINC000033272452 519264304 /nfs/dbraw/zinc/26/43/04/519264304.db2.gz KDJQEXWTRJACEM-UHFFFAOYSA-N 0 0 393.443 2.064 50 30 GEEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)N2CCCCC2)c1=N ZINC000100627507 519271606 /nfs/dbraw/zinc/27/16/06/519271606.db2.gz KVCBFKODLQEEGC-UHFFFAOYSA-N 0 0 377.448 2.249 50 30 GEEARN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101300199 519448237 /nfs/dbraw/zinc/44/82/37/519448237.db2.gz KZTNTBYIVKEAOJ-UICBKRPASA-N 0 0 381.523 2.010 50 30 GEEARN CCCNC(=O)c1c(/N=C/c2ccc(OC)c(CN3CCOCC3)c2)cnn1C ZINC000022402139 519897313 /nfs/dbraw/zinc/89/73/13/519897313.db2.gz AKZXLYZXJRMAEI-YDZHTSKRSA-N 0 0 399.495 2.151 50 30 GEEARN CCOc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000009259668 520631668 /nfs/dbraw/zinc/63/16/68/520631668.db2.gz VEEGJCYWUFBGBT-QPEQYQDCSA-N 0 0 393.377 2.025 50 30 GEEARN CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000002328614 520718892 /nfs/dbraw/zinc/71/88/92/520718892.db2.gz YEZGSHXTNMGRGR-OAHLLOKOSA-N 0 0 395.463 2.282 50 30 GEEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1I)C(C#N)C#N ZINC000100023289 520901367 /nfs/dbraw/zinc/90/13/67/520901367.db2.gz LQGHVVYSMAHZNL-QWHCGFSZSA-N 0 0 378.173 2.160 50 30 GEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000016741107 521069006 /nfs/dbraw/zinc/06/90/06/521069006.db2.gz PZKJVQWMIJXSJO-FPYSRQLISA-N 0 0 376.862 2.491 50 30 GEEARN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCN1CCOCC1 ZINC000018166370 521325427 /nfs/dbraw/zinc/32/54/27/521325427.db2.gz IJKFLEPPBWNWGC-KGENOOAVSA-N 0 0 399.520 2.479 50 30 GEEARN CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034855065 522831761 /nfs/dbraw/zinc/83/17/61/522831761.db2.gz VEXSNJVAGHLPCJ-UHFFFAOYSA-N 0 0 376.438 2.268 50 30 GEEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019315015 522881417 /nfs/dbraw/zinc/88/14/17/522881417.db2.gz SSRLVLZUCNFOHQ-KRWDZBQOSA-N 0 0 386.360 2.464 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1 ZINC000103922641 523789710 /nfs/dbraw/zinc/78/97/10/523789710.db2.gz FLXAQNBMUIDTIY-GHNGSUTGSA-N 0 0 382.416 2.467 50 30 GEEARN Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(C)(C)C#N)CC2)c1C ZINC000036392429 524251029 /nfs/dbraw/zinc/25/10/29/524251029.db2.gz SIZVGHBIMXSPIO-UHFFFAOYSA-N 0 0 377.510 2.303 50 30 GEEARN COc1ccccc1[C@@H](NC(=O)[C@H](C#N)c1nc(C)cc(C)n1)c1nccn1C ZINC000095453882 524738525 /nfs/dbraw/zinc/73/85/25/524738525.db2.gz ZJWRMZLYODJGHC-SJLPKXTDSA-N 0 0 390.447 2.349 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1OC ZINC000005445757 525223454 /nfs/dbraw/zinc/22/34/54/525223454.db2.gz USTMHFHGUUEOSL-GOSISDBHSA-N 0 0 383.400 2.274 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000102877651 525383022 /nfs/dbraw/zinc/38/30/22/525383022.db2.gz GUAINKMZCRCLKN-GHNGSUTGSA-N 0 0 383.400 2.118 50 30 GEEARN Cc1cc(S(C)(=O)=O)c(C)c(S(=O)(=O)OCC(F)(F)C(F)F)c1 ZINC000106888799 525426507 /nfs/dbraw/zinc/42/65/07/525426507.db2.gz PGXCHPOJORKUEJ-UHFFFAOYSA-N 0 0 378.365 2.313 50 30 GEEARN N#CCCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1 ZINC000008231882 526447390 /nfs/dbraw/zinc/44/73/90/526447390.db2.gz ZZCAUMXRWKMAEZ-UHFFFAOYSA-N 0 0 394.478 2.153 50 30 GEEARN N#CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 ZINC000016250586 526461862 /nfs/dbraw/zinc/46/18/62/526461862.db2.gz YKBZKAJSFZRSRZ-UHFFFAOYSA-N 0 0 382.376 2.394 50 30 GEEARN N#CCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 ZINC000005972725 526473099 /nfs/dbraw/zinc/47/30/99/526473099.db2.gz MWAIKKCZZPMXDB-UHFFFAOYSA-N 0 0 377.466 2.142 50 30 GEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000102739235 526482951 /nfs/dbraw/zinc/48/29/51/526482951.db2.gz LPWCTDWYJYVNTL-GROYHEBESA-N 0 0 395.419 2.328 50 30 GEEARN N#C[C@H](NC(=O)CS(=O)(=O)C1CCCC1)c1cccc(Br)c1 ZINC000095393519 526509585 /nfs/dbraw/zinc/50/95/85/526509585.db2.gz XSYMJUSXHSFYLX-AWEZNQCLSA-N 0 0 385.283 2.487 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F ZINC000102562076 526952049 /nfs/dbraw/zinc/95/20/49/526952049.db2.gz ODYAGOOBVXZZOE-UYTDBDHRSA-N 0 0 391.420 2.318 50 30 GEEARN O=S(=O)(Oc1ccccc1C=NNc1nc(O)cs1)c1ccccc1 ZINC000005684513 527017219 /nfs/dbraw/zinc/01/72/19/527017219.db2.gz GVTVKGZECYOPEB-LICLKQGHSA-N 0 0 375.431 2.007 50 30 GEEARN C#Cc1cccc(N(CC(=O)NC)C(=O)CCc2nc(-c3cccs3)no2)c1 ZINC000058050811 527440818 /nfs/dbraw/zinc/44/08/18/527440818.db2.gz HNAVZERFDGLEOJ-UHFFFAOYSA-N 0 0 394.456 2.491 50 30 GEEARN O=C(Nc1n[nH]c(Cc2ccc(F)cc2)n1)[C@@H](c1ccccc1)n1cnnn1 ZINC000095472412 527585868 /nfs/dbraw/zinc/58/58/68/527585868.db2.gz LQKWFWGMKBLVMB-MRXNPFEDSA-N 0 0 378.371 2.399 50 30 GEEARN COc1ccccc1OCC(=O)NC[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095509564 537090537 /nfs/dbraw/zinc/09/05/37/537090537.db2.gz HYTHMPQJPKACPB-MRXNPFEDSA-N 0 0 380.448 2.373 50 30 GEEARN COc1nccc(N2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)c1C#N ZINC000106992181 537146180 /nfs/dbraw/zinc/14/61/80/537146180.db2.gz WQENDJPDWGZVAU-HNNXBMFYSA-N 0 0 388.418 2.313 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)cc1)c1cccc(F)c1 ZINC000046134873 570213073 /nfs/dbraw/zinc/21/30/73/570213073.db2.gz KCGPENIFBBZCIK-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN N#CC1(NC(=O)CN2CCC(NC(=O)CCc3ccccc3)CC2)CCCC1 ZINC000047895038 570216891 /nfs/dbraw/zinc/21/68/91/570216891.db2.gz LAOSGCCIUNYIKX-UHFFFAOYSA-N 0 0 382.508 2.152 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1 ZINC000000827804 570225580 /nfs/dbraw/zinc/22/55/80/570225580.db2.gz ZSAFIMHUYUZNIN-HNNXBMFYSA-N 0 0 389.386 2.388 50 30 GEEARN C=CCN1c2ccc(Cl)cc2[C@@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O ZINC000009871987 570227704 /nfs/dbraw/zinc/22/77/04/570227704.db2.gz PHLYIIIEEYFJHB-MRXNPFEDSA-N 0 0 378.841 2.028 50 30 GEEARN C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1Cl ZINC000013116289 570240696 /nfs/dbraw/zinc/24/06/96/570240696.db2.gz PXNBEFBDYYDWDF-UHFFFAOYSA-N 0 0 395.246 2.354 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc(F)c1 ZINC000015306825 570247265 /nfs/dbraw/zinc/24/72/65/570247265.db2.gz FXIWRQHUKKPZMH-IKVWTGGYSA-N 0 0 390.407 2.324 50 30 GEEARN C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC1(C#N)CCCCC1 ZINC000048374803 570249972 /nfs/dbraw/zinc/24/99/72/570249972.db2.gz ZUBKCLDIPUCQOL-OAHLLOKOSA-N 0 0 377.510 2.426 50 30 GEEARN C#CC(C)(C)NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 ZINC000002075790 570252461 /nfs/dbraw/zinc/25/24/61/570252461.db2.gz UQISDZHFUBBQDS-UHFFFAOYSA-N 0 0 386.473 2.419 50 30 GEEARN COc1cccc(CNC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)c1 ZINC000049006187 570257663 /nfs/dbraw/zinc/25/76/63/570257663.db2.gz KILZLBARMIRWSW-UHFFFAOYSA-N 0 0 392.390 2.246 50 30 GEEARN CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O ZINC000002481493 570288203 /nfs/dbraw/zinc/28/82/03/570288203.db2.gz HSJTZQRWWFCFPX-SFHVURJKSA-N 0 0 383.400 2.362 50 30 GEEARN CC(C)(C)C(=O)N1CCC(C(=O)OCC(=O)NC2(C#N)CCCCC2)CC1 ZINC000021511514 570291956 /nfs/dbraw/zinc/29/19/56/570291956.db2.gz SLHPIQLAPRZHKQ-UHFFFAOYSA-N 0 0 377.485 2.157 50 30 GEEARN CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005243362 570310223 /nfs/dbraw/zinc/31/02/23/570310223.db2.gz USWPCAYORGDOIJ-MKRGEVTBSA-N 0 0 396.534 2.277 50 30 GEEARN COc1ccccc1-n1nnnc1SCC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000023326795 570354989 /nfs/dbraw/zinc/35/49/89/570354989.db2.gz IQZFBKXYEQFUBN-LLVKDONJSA-N 0 0 386.462 2.404 50 30 GEEARN CC(=O)c1cc2c(cc1NC(=O)CSc1nc(N)c(C#N)cc1C#N)OCO2 ZINC000035655339 570405430 /nfs/dbraw/zinc/40/54/30/570405430.db2.gz NLFWASKMRRDJPA-UHFFFAOYSA-N 0 0 395.400 2.069 50 30 GEEARN O=[N+]([O-])c1ccccc1C=NN=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000252627001 570420007 /nfs/dbraw/zinc/42/00/07/570420007.db2.gz RJUNSZVSKZJAPB-UHFFFAOYSA-N 0 0 390.447 2.224 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O ZINC000005156713 570436800 /nfs/dbraw/zinc/43/68/00/570436800.db2.gz YOMYBYWWPOHRBV-CQSZACIVSA-N 0 0 395.463 2.269 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2C[C@H](OCC)C23CCC3)cc1 ZINC000078875172 570447908 /nfs/dbraw/zinc/44/79/08/570447908.db2.gz UMWFESIBCJXUCC-IRXDYDNUSA-N 0 0 378.494 2.228 50 30 GEEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000006545517 570473988 /nfs/dbraw/zinc/47/39/88/570473988.db2.gz WDDQNCBIXXUGMQ-UHFFFAOYSA-N 0 0 389.864 2.358 50 30 GEEARN C=CC[NH2+][C@H](CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)[O-] ZINC000005258939 570528131 /nfs/dbraw/zinc/52/81/31/570528131.db2.gz WQMADHGWPRGOAX-GFCCVEGCSA-N 0 0 380.466 2.361 50 30 GEEARN C=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CCCC)C(=O)[O-])c1 ZINC000005259005 570528269 /nfs/dbraw/zinc/52/82/69/570528269.db2.gz JAASGKKDVUDGDB-HNNXBMFYSA-N 0 0 378.498 2.331 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000005290189 570549900 /nfs/dbraw/zinc/54/99/00/570549900.db2.gz OPIJTTJYUJBJJW-HGQUKEQDSA-N 0 0 389.477 2.476 50 30 GEEARN CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000006846085 570646408 /nfs/dbraw/zinc/64/64/08/570646408.db2.gz YNQDHUWZMICSIZ-HXUWFJFHSA-N 0 0 388.468 2.105 50 30 GEEARN N#Cc1ccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 ZINC000013733365 570673208 /nfs/dbraw/zinc/67/32/08/570673208.db2.gz BMHOTVYPFFITLE-OAHLLOKOSA-N 0 0 384.461 2.245 50 30 GEEARN CC1(C)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccc(C#N)cc3)cc2)C1=O ZINC000000864179 570674105 /nfs/dbraw/zinc/67/41/05/570674105.db2.gz WFQWWHMRNUXVGT-QGZVFWFLSA-N 0 0 379.416 2.295 50 30 GEEARN CCc1noc(-c2cn(C3CCN(C(=O)c4cccc(C#N)c4)CC3)nn2)n1 ZINC000169777341 570689043 /nfs/dbraw/zinc/68/90/43/570689043.db2.gz LQHRGLWEGWXHSF-UHFFFAOYSA-N 0 0 377.408 2.239 50 30 GEEARN CCn1c(=O)c2c(ncn2Cc2ccccc2C#N)n(-c2cccc(F)c2)c1=O ZINC000034694395 570692577 /nfs/dbraw/zinc/69/25/77/570692577.db2.gz QLPVLYFMGSKIDY-UHFFFAOYSA-N 0 0 389.390 2.428 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)cc1 ZINC000005799874 570692921 /nfs/dbraw/zinc/69/29/21/570692921.db2.gz GXSDLCPZPMWEJV-SELCWUDQSA-N 0 0 381.432 2.074 50 30 GEEARN Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2OCCO)cc1 ZINC000003137198 570707510 /nfs/dbraw/zinc/70/75/10/570707510.db2.gz PIAOOFXGNRYVIL-QGZVFWFLSA-N 0 0 383.429 2.348 50 30 GEEARN N#Cc1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1N ZINC000001027806 570746697 /nfs/dbraw/zinc/74/66/97/570746697.db2.gz NYSMPWGBMVJQJN-UHFFFAOYSA-N 0 0 391.269 2.138 50 30 GEEARN C=CCN(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2c(s1)CCCC2 ZINC000060387896 570748324 /nfs/dbraw/zinc/74/83/24/570748324.db2.gz MUGSRWDOWWMPSW-UHFFFAOYSA-N 0 0 388.493 2.406 50 30 GEEARN NC(=O)COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1 ZINC000001105162 570755223 /nfs/dbraw/zinc/75/52/23/570755223.db2.gz MLGOUCBSSZFIAE-LSFURLLWSA-N 0 0 382.445 2.083 50 30 GEEARN N#CCCN1CCN(C(=O)c2cn3ccnc(-c4ccc(F)cc4)c3n2)CC1 ZINC000065274510 570776781 /nfs/dbraw/zinc/77/67/81/570776781.db2.gz GZFBPUMAQAJALC-UHFFFAOYSA-N 0 0 378.411 2.207 50 30 GEEARN C#CCOc1cccc(/C=C2\C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000101124126 570815377 /nfs/dbraw/zinc/81/53/77/570815377.db2.gz HHCMPCUSWXBRRO-CPNJWEJPSA-N 0 0 395.440 2.152 50 30 GEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O ZINC000004514597 570827557 /nfs/dbraw/zinc/82/75/57/570827557.db2.gz BQYLSJWXIOSTAQ-LJQANCHMSA-N 0 0 393.390 2.256 50 30 GEEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCC(O)CC2)cc1 ZINC000032868777 570861878 /nfs/dbraw/zinc/86/18/78/570861878.db2.gz ZUSDABITTMUSRD-UHFFFAOYSA-N 0 0 382.464 2.370 50 30 GEEARN COC(=O)[C@@H](CS(=O)(=O)N(CCC#N)Cc1ccccn1)c1ccccc1 ZINC000170603724 570862818 /nfs/dbraw/zinc/86/28/18/570862818.db2.gz ZSKRZNCUKXNOHX-SFHVURJKSA-N 0 0 387.461 2.084 50 30 GEEARN Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 ZINC000103017689 570873541 /nfs/dbraw/zinc/87/35/41/570873541.db2.gz YXYQCVDNVNVXEA-QGZVFWFLSA-N 0 0 375.428 2.480 50 30 GEEARN C=CCn1c(SC[C@@H](O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032900852 570897312 /nfs/dbraw/zinc/89/73/12/570897312.db2.gz SNSDIRJHUKKBRZ-UKRRQHHQSA-N 0 0 397.497 2.331 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000104203392 570898084 /nfs/dbraw/zinc/89/80/84/570898084.db2.gz WMOCGYWVXKSCMZ-GROYHEBESA-N 0 0 387.388 2.365 50 30 GEEARN O=c1[nH]ncc(NN=Cc2cc(Br)ccc2O)c1Br ZINC000031858819 570899750 /nfs/dbraw/zinc/89/97/50/570899750.db2.gz XPLIPJBAGSAUFF-LNKIKWGQSA-N 0 0 388.019 2.447 50 30 GEEARN C/C=C/Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005725464 570904240 /nfs/dbraw/zinc/90/42/40/570904240.db2.gz YTXQAMULLFEECW-GNZWZSSRSA-N 0 0 386.843 2.489 50 30 GEEARN Cc1ccc([N+](=O)[O-])cc1-n1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=O ZINC000016741997 570908636 /nfs/dbraw/zinc/90/86/36/570908636.db2.gz NPFCSGRPBXSLDO-UHFFFAOYSA-N 0 0 387.355 2.395 50 30 GEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000001317136 570957300 /nfs/dbraw/zinc/95/73/00/570957300.db2.gz CHJNOUGNUNQZAH-OAHLLOKOSA-N 0 0 389.404 2.177 50 30 GEEARN Cc1cc(C)n(C[C@H](C)CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n1 ZINC000044654424 570975961 /nfs/dbraw/zinc/97/59/61/570975961.db2.gz KMUDOCJPYNSJJK-CYBMUJFWSA-N 0 0 393.495 2.416 50 30 GEEARN N#CC1(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)CCCC1 ZINC000009690926 642355684 /nfs/dbraw/zinc/35/56/84/642355684.db2.gz TVZGGEIFQVQMHU-UHFFFAOYSA-N 0 0 376.873 2.357 50 30 GEEARN O=S1(=O)O[C@H]([C@H](O)C(Cl)(Cl)Cl)[C@H](C(Cl)(Cl)Cl)O1 ZINC000104100405 643177357 /nfs/dbraw/zinc/17/73/57/643177357.db2.gz MUAVTNHZBZQHSZ-GJBJXMDJSA-N 0 0 388.867 2.117 50 30 GEEARN S=C(NC[C@H]1CCCO1)NN=Cc1cc2c(cc1Br)OCO2 ZINC000254618335 645572595 /nfs/dbraw/zinc/57/25/95/645572595.db2.gz LUJMDGYENXDFMO-SNVBAGLBSA-N 0 0 386.271 2.155 50 30 GEEARN CNS(=O)(=O)C[C@H]1CCCN(C(=O)Nc2ccc(CC#N)cc2Cl)C1 ZINC000888100575 654065854 /nfs/dbraw/zinc/06/58/54/654065854.db2.gz ZGXQOUARBWMOCQ-ZDUSSCGKSA-N 0 0 384.889 2.199 50 30 GEEARN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(C#Cc3ccccc3)o2)cc1 ZINC000003671841 230831759 /nfs/dbraw/zinc/83/17/59/230831759.db2.gz UQRHZGXJQOUAEQ-UHFFFAOYSA-N 0 0 394.452 2.299 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)CC1 ZINC000004488081 531516296 /nfs/dbraw/zinc/51/62/96/531516296.db2.gz DQQFULZHSFWHQI-UHFFFAOYSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005245736 531517472 /nfs/dbraw/zinc/51/74/72/531517472.db2.gz SZOFLSJRKLCEAJ-IAOFPLEJSA-N 0 0 384.910 2.166 50 30 GEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000005302659 531518358 /nfs/dbraw/zinc/51/83/58/531518358.db2.gz YDUZXWHRARSSFP-QDASYUEBSA-N 0 0 382.507 2.058 50 30 GEEARN N#CCCn1nc(-c2ccc(Br)cc2)cc1/C=N/NC(N)=S ZINC000002834530 531505869 /nfs/dbraw/zinc/50/58/69/531505869.db2.gz UQRZALCSMHHSOJ-GIJQJNRQSA-N 0 0 377.271 2.393 50 30 GEEARN C=CCNC(=O)NC(=O)COC(=O)CSc1ccc(Br)cc1 ZINC000008937349 531547075 /nfs/dbraw/zinc/54/70/75/531547075.db2.gz KUEXPDDRVBJVTK-UHFFFAOYSA-N 0 0 387.255 2.096 50 30 GEEARN COc1ccc(OC)c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000013544982 531560237 /nfs/dbraw/zinc/56/02/37/531560237.db2.gz MAODCHAIVAHOFG-UHFFFAOYSA-N 0 0 381.479 2.249 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(F)cc1 ZINC000004127504 203752907 /nfs/dbraw/zinc/75/29/07/203752907.db2.gz RNKCJFOKJLSLEY-OOSNJVJTSA-N 0 0 390.407 2.324 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2O)n(C)c1=O ZINC000009060173 203773922 /nfs/dbraw/zinc/77/39/22/203773922.db2.gz VCDGSNSNLBEOMU-UHFFFAOYSA-N 0 0 379.420 2.037 50 30 GEEARN C#CCN1c2ccccc2[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1=O ZINC000001162486 203778126 /nfs/dbraw/zinc/77/81/26/203778126.db2.gz UPEPJTNYQFDREH-HXUWFJFHSA-N 0 0 380.356 2.044 50 30 GEEARN N#Cc1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000002626535 203952167 /nfs/dbraw/zinc/95/21/67/203952167.db2.gz PRDPUPSPBJONRX-UHFFFAOYSA-N 0 0 389.415 2.356 50 30 GEEARN N#CCOC(=O)[C@H]1CS[C@]2(c3ccc(Br)cc3)CCC(=O)N12 ZINC000003302902 203996491 /nfs/dbraw/zinc/99/64/91/203996491.db2.gz CLVBMCZOPIGILB-DOMZBBRYSA-N 0 0 381.251 2.406 50 30 GEEARN CN(C)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000003764612 204019569 /nfs/dbraw/zinc/01/95/69/204019569.db2.gz PFLJNYVYAMWVKE-KGENOOAVSA-N 0 0 381.461 2.451 50 30 GEEARN C=C(C)Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004786271 204076016 /nfs/dbraw/zinc/07/60/16/204076016.db2.gz CHXVSWCKXFYXEX-JJFYIABZSA-N 0 0 386.843 2.489 50 30 GEEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccncc2)c1=O ZINC000005150677 204115867 /nfs/dbraw/zinc/11/58/67/204115867.db2.gz OKLXFNJRIQUGPY-WYMPLXKRSA-N 0 0 399.414 2.218 50 30 GEEARN COC(=O)c1ccccc1/N=C1/c2ccccc2N(CN2CCOCC2)C1=O ZINC000005202270 204118846 /nfs/dbraw/zinc/11/88/46/204118846.db2.gz JWSWBQLGEMOSDP-QOCHGBHMSA-N 0 0 379.416 2.230 50 30 GEEARN COC(=O)[C@@H](CCS)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000005344980 204126545 /nfs/dbraw/zinc/12/65/45/204126545.db2.gz ZYTZACKMGIZJJN-HUUCEWRRSA-N 0 0 396.509 2.100 50 30 GEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C=NNC(N)=S)cc1 ZINC000005345236 204127465 /nfs/dbraw/zinc/12/74/65/204127465.db2.gz IHQDPLQDRJMOQY-ZRMPAULVSA-N 0 0 380.520 2.118 50 30 GEEARN COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005377907 204129114 /nfs/dbraw/zinc/12/91/14/204129114.db2.gz RSVQPNVZNKTLFV-MPOGACDISA-N 0 0 382.507 2.343 50 30 GEEARN N#Cc1ccc(COC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000006850762 204215966 /nfs/dbraw/zinc/21/59/66/204215966.db2.gz CKKBUEBYRSWRLZ-KRWDZBQOSA-N 0 0 395.440 2.215 50 30 GEEARN N#Cc1ccc(NC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000006880860 204218446 /nfs/dbraw/zinc/21/84/46/204218446.db2.gz HRVCEYLCAHUSKP-HNNXBMFYSA-N 0 0 394.456 2.358 50 30 GEEARN N#Cc1ccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000006654511 204188950 /nfs/dbraw/zinc/18/89/50/204188950.db2.gz ZCDRYOBFGTUBDB-HNNXBMFYSA-N 0 0 395.440 2.325 50 30 GEEARN COc1cc(OC)cc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)c1 ZINC000006759818 204200434 /nfs/dbraw/zinc/20/04/34/204200434.db2.gz CZBWGBBRIMWSGJ-UHFFFAOYSA-N 0 0 378.392 2.420 50 30 GEEARN CCCc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006764556 204202240 /nfs/dbraw/zinc/20/22/40/204202240.db2.gz CWQXNHZXNZRFAX-UHFFFAOYSA-N 0 0 381.524 2.139 50 30 GEEARN N#CC1(NC(=O)CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)CCCC1 ZINC000007252179 204237209 /nfs/dbraw/zinc/23/72/09/204237209.db2.gz OFXZLVJZJXJVDN-LJQANCHMSA-N 0 0 396.491 2.219 50 30 GEEARN C=CCc1cccc(C=Nn2c(=O)[nH]c3c4ccc(OC)cc4[nH]c3c2=O)c1O ZINC000008574802 204280319 /nfs/dbraw/zinc/28/03/19/204280319.db2.gz DUPPNKKCHNIWCS-SSDVNMTOSA-N 0 0 390.399 2.496 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccccc2Cl)C1C(=O)c1ccco1 ZINC000010232462 204333195 /nfs/dbraw/zinc/33/31/95/204333195.db2.gz KZDOPUNMVUDDQP-CQSZACIVSA-N 0 0 385.767 2.244 50 30 GEEARN Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCCOc1ccc(C#N)cc1 ZINC000012811078 204452313 /nfs/dbraw/zinc/45/23/13/204452313.db2.gz ZJLVAMKZOSGVFN-UHFFFAOYSA-N 0 0 388.445 2.353 50 30 GEEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COc2ccc(C#N)cc2)C1=O ZINC000012936179 204467992 /nfs/dbraw/zinc/46/79/92/204467992.db2.gz IEMLXOYTMZVVAJ-DYESRHJHSA-N 0 0 397.406 2.294 50 30 GEEARN CNc1oc(-c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)nc1C#N ZINC000013728951 204508095 /nfs/dbraw/zinc/50/80/95/204508095.db2.gz JJQKAYMDMPWRLB-UHFFFAOYSA-N 0 0 376.438 2.438 50 30 GEEARN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCN1CCc2ccccc2C1 ZINC000077197643 205034392 /nfs/dbraw/zinc/03/43/92/205034392.db2.gz YYRVRSQOXNTYDT-HTAPYJJXSA-N 0 0 376.456 2.393 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000003383976 205070018 /nfs/dbraw/zinc/07/00/18/205070018.db2.gz NEFUSASLXZKETM-UHFFFAOYSA-N 0 0 387.461 2.105 50 30 GEEARN N#Cc1ccc(OCC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 ZINC000058197226 205168726 /nfs/dbraw/zinc/16/87/26/205168726.db2.gz KDDQOQVGWKVTNR-HXUWFJFHSA-N 0 0 377.444 2.287 50 30 GEEARN CCOC(=O)[C@H]1CCCCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C ZINC000060292485 205179966 /nfs/dbraw/zinc/17/99/66/205179966.db2.gz YCDYHXLYIQOMRQ-QGZVFWFLSA-N 0 0 383.452 2.095 50 30 GEEARN N#Cc1cc(F)cc(C(=O)N2CCc3c(=O)[nH]c(-c4ccncc4)nc3C2)c1 ZINC000071759501 205293772 /nfs/dbraw/zinc/29/37/72/205293772.db2.gz WNAJTNOPIPIQDT-UHFFFAOYSA-N 0 0 375.363 2.041 50 30 GEEARN CCCCCc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000091690396 205423552 /nfs/dbraw/zinc/42/35/52/205423552.db2.gz ZGCGSYCLPWEIOK-UHFFFAOYSA-N 0 0 377.448 2.486 50 30 GEEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1 ZINC000096596130 205569452 /nfs/dbraw/zinc/56/94/52/205569452.db2.gz IAIMTICOYCDFMU-ZROIWOOFSA-N 0 0 381.457 2.317 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2cc(C)ccc2OC)n(C)c1=O ZINC000004912285 205757817 /nfs/dbraw/zinc/75/78/17/205757817.db2.gz HREIAQFCLWWQHP-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3Cc2ccccc2)n(C)c1=O ZINC000004249320 205740931 /nfs/dbraw/zinc/74/09/31/205740931.db2.gz UWZITUUWNUGLNH-OAHLLOKOSA-N 0 0 379.464 2.129 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1 ZINC000225481213 206051019 /nfs/dbraw/zinc/05/10/19/206051019.db2.gz AJCXTJGDYBAOJY-CSPWOOARSA-N 0 0 378.388 2.160 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)C2(c3ccccc3)CCOCC2)C1 ZINC000225483942 206051207 /nfs/dbraw/zinc/05/12/07/206051207.db2.gz FAOMHAKLNQKILB-GOSISDBHSA-N 0 0 392.459 2.466 50 30 GEEARN COc1ccc(/C=C/C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1OC ZINC000225481186 206051976 /nfs/dbraw/zinc/05/19/76/206051976.db2.gz LXRZEUGXWCCPIN-IQIBNGDESA-N 0 0 394.431 2.449 50 30 GEEARN CCOC(=O)c1ncn(C2CCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)c1N ZINC000225648090 206064184 /nfs/dbraw/zinc/06/41/84/206064184.db2.gz VENRMIMHLRCAAE-UHFFFAOYSA-N 0 0 384.396 2.263 50 30 GEEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNS(=O)(=O)c1ccccc1 ZINC000032911910 206096575 /nfs/dbraw/zinc/09/65/75/206096575.db2.gz FPVQUCYVCHSXHK-UHFFFAOYSA-N 0 0 399.451 2.376 50 30 GEEARN Cc1noc(C2CN(S(=O)(=O)c3oc(-c4ccc(C)cc4)nc3C#N)C2)n1 ZINC000227155088 206099720 /nfs/dbraw/zinc/09/97/20/206099720.db2.gz CTBONQIHBNMORD-UHFFFAOYSA-N 0 0 385.405 2.001 50 30 GEEARN COc1ccc(F)cc1S(=O)(=O)N1CCC(Oc2ncccc2C#N)CC1 ZINC000096102890 206116492 /nfs/dbraw/zinc/11/64/92/206116492.db2.gz AHTNWQRJWCERCI-UHFFFAOYSA-N 0 0 391.424 2.333 50 30 GEEARN C=CCO[C@H]1[C@H]2OC3(CCCCC3)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000004100809 206215435 /nfs/dbraw/zinc/21/54/35/206215435.db2.gz DPWZGYIZQCRJHC-JRBOJVLQSA-N 0 0 390.476 2.323 50 30 GEEARN COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1 ZINC000003429282 532970896 /nfs/dbraw/zinc/97/08/96/532970896.db2.gz YNRPFAZWWAIWNS-UHFFFAOYSA-N 0 0 397.387 2.351 50 30 GEEARN COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1 ZINC000016617709 533211844 /nfs/dbraw/zinc/21/18/44/533211844.db2.gz QOKONOHDBYTRDZ-FQEVSTJZSA-N 0 0 398.463 2.147 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(N)=O)cc1Cl ZINC000095944084 136182629 /nfs/dbraw/zinc/18/26/29/136182629.db2.gz OQASMLMXGPUWGQ-INIZCTEOSA-N 0 0 375.837 2.207 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1 ZINC000006788305 136195255 /nfs/dbraw/zinc/19/52/55/136195255.db2.gz GCYASYJXRQIMGY-UHFFFAOYSA-N 0 0 386.433 2.286 50 30 GEEARN N#Cc1nccnc1N1CCC(CNC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000206608602 136199380 /nfs/dbraw/zinc/19/93/80/136199380.db2.gz AHIUTEIXEQZXEJ-UHFFFAOYSA-N 0 0 380.408 2.115 50 30 GEEARN C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2cccc(OC)c2)C1 ZINC000012581958 518688440 /nfs/dbraw/zinc/68/84/40/518688440.db2.gz NAZRSKUUTLAGBF-SFHVURJKSA-N 0 0 386.492 2.433 50 30 GEEARN CC(C)(C)OC(=O)N1CCC(C#N)(N2CCN(C(=O)c3ccco3)CC2)CC1 ZINC000032918884 518799620 /nfs/dbraw/zinc/79/96/20/518799620.db2.gz XSNALNYQCRVKEK-UHFFFAOYSA-N 0 0 388.468 2.331 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(C)ccc3C)c(=O)c21 ZINC000049006593 518837283 /nfs/dbraw/zinc/83/72/83/518837283.db2.gz NOJAUMDSIRGWQW-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCNC(=O)CN1c2ncnn2[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C1C ZINC000021350919 518890398 /nfs/dbraw/zinc/89/03/98/518890398.db2.gz RMMHRKNHSZKNKJ-IBGZPJMESA-N 0 0 395.463 2.135 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026457460 518907161 /nfs/dbraw/zinc/90/71/61/518907161.db2.gz RSCZSFXRYVJBJQ-CQSZACIVSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl ZINC000026457457 518907255 /nfs/dbraw/zinc/90/72/55/518907255.db2.gz RSCZSFXRYVJBJQ-AWEZNQCLSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccccc2OC)s1 ZINC000006654274 518909402 /nfs/dbraw/zinc/90/94/02/518909402.db2.gz OVUFIXJBUDUGCB-UHFFFAOYSA-N 0 0 379.467 2.394 50 30 GEEARN C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC3(CCOCC3)C2)c1 ZINC000095530979 518937467 /nfs/dbraw/zinc/93/74/67/518937467.db2.gz VZYZFPOTYZVXFT-UHFFFAOYSA-N 0 0 378.494 2.184 50 30 GEEARN C=CCn1c(SCC(=O)NC2=NCCS2)nnc1-c1cccc(OC)c1 ZINC000009263901 519205929 /nfs/dbraw/zinc/20/59/29/519205929.db2.gz MNIMNEIRYCJYTK-UHFFFAOYSA-N 0 0 389.506 2.451 50 30 GEEARN C=CCn1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1C1CC1 ZINC000023222797 519208097 /nfs/dbraw/zinc/20/80/97/519208097.db2.gz KTTHHDDTRSYKLP-CQSZACIVSA-N 0 0 386.477 2.390 50 30 GEEARN C=CCn1c(SC[C@H](O)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032751167 519237067 /nfs/dbraw/zinc/23/70/67/519237067.db2.gz BXHIBWMFCXSVOR-CABCVRRESA-N 0 0 379.507 2.192 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(F)cc1 ZINC000100874601 519263144 /nfs/dbraw/zinc/26/31/44/519263144.db2.gz MGXBSKFILXZYOI-JZJYNLBNSA-N 0 0 391.449 2.416 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCC)cc1 ZINC000086053399 519861553 /nfs/dbraw/zinc/86/15/53/519861553.db2.gz XYHGSTQIUGVWLN-WTIYMYMHSA-N 0 0 382.507 2.487 50 30 GEEARN CCOc1cc(C=NNC(=N)NN=Cc2ccc(O)c(OCC)c2)ccc1O ZINC000019800373 520640027 /nfs/dbraw/zinc/64/00/27/520640027.db2.gz GMQSFYPDUZUKKL-XHQRYOPUSA-N 0 0 385.424 2.377 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000020028853 520794414 /nfs/dbraw/zinc/79/44/14/520794414.db2.gz HRDHOVKCXYOHBO-FQEVSTJZSA-N 0 0 396.443 2.242 50 30 GEEARN CCCCc1nn(CC(=O)N2CCC[C@H](C#N)C2)c(=O)n1Cc1ccccc1 ZINC000077298278 521313922 /nfs/dbraw/zinc/31/39/22/521313922.db2.gz ZLFCJWQYQRBWPS-GOSISDBHSA-N 0 0 381.480 2.198 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(N(CC)CC)cc1)N2 ZINC000102971332 521635930 /nfs/dbraw/zinc/63/59/30/521635930.db2.gz PSHFXKBHGXRQKA-DTQAZKPQSA-N 0 0 382.464 2.453 50 30 GEEARN CN(C)c1nc(N=NCc2ccc(O)cc2O)nc(NCc2ccccc2)n1 ZINC000005319426 522329469 /nfs/dbraw/zinc/32/94/69/522329469.db2.gz JAISGNGMUCRDRJ-CIAFOILYSA-N 0 0 379.424 2.407 50 30 GEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccccc2)cc1OC ZINC000017078826 523179825 /nfs/dbraw/zinc/17/98/25/523179825.db2.gz ISWCFYGUFDLYJJ-NDENLUEZSA-N 0 0 386.433 2.406 50 30 GEEARN COc1ccc(/C=C2/Cc3cc(OC)c(OC)cc3C2=O)cc1OCC(N)=O ZINC000085879586 523411807 /nfs/dbraw/zinc/41/18/07/523411807.db2.gz OLJBLSPXSDTUBH-NSIKDUERSA-N 0 0 383.400 2.399 50 30 GEEARN COc1ccc(/C=C2\SC(N3CCN(CCC#N)CC3)=NC2=O)cc1OC ZINC000020477198 523430214 /nfs/dbraw/zinc/43/02/14/523430214.db2.gz YNZXLVBLRSUQBI-LGMDPLHJSA-N 0 0 386.477 2.205 50 30 GEEARN COc1ccc(CN=Nc2nnc(SCC(=O)c3ccccc3)n2N)cc1 ZINC000020247912 523449950 /nfs/dbraw/zinc/44/99/50/523449950.db2.gz UTJUPTBRBXLWGU-RGVLZGJSSA-N 0 0 382.449 2.422 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(O)c(OC)c1 ZINC000103962050 523789553 /nfs/dbraw/zinc/78/95/53/523789553.db2.gz BZQHHVWKZBUXTQ-GROYHEBESA-N 0 0 387.388 2.370 50 30 GEEARN CC(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C#N)c3)C(=O)C2)cc1 ZINC000082120748 534868884 /nfs/dbraw/zinc/86/88/84/534868884.db2.gz CYOHGAPSMAEGRK-UHFFFAOYSA-N 0 0 377.400 2.015 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102930719 525945510 /nfs/dbraw/zinc/94/55/10/525945510.db2.gz JBFQVZNVAZZZLW-GROYHEBESA-N 0 0 382.372 2.317 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000013552702 526025753 /nfs/dbraw/zinc/02/57/53/526025753.db2.gz UKHYHWVSXRACBF-LJQANCHMSA-N 0 0 396.443 2.499 50 30 GEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccco1 ZINC000013736090 526484260 /nfs/dbraw/zinc/48/42/60/526484260.db2.gz KALDICRPHVHIKC-QGZVFWFLSA-N 0 0 395.419 2.485 50 30 GEEARN O=C1C[C@H](SC(=NCCO)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000005785578 527030419 /nfs/dbraw/zinc/03/04/19/527030419.db2.gz KIFOBYCEUYJZRP-INIZCTEOSA-N 0 0 387.436 2.460 50 30 GEEARN O=C(CNC(=O)c1cccs1)NCCN1CCN(c2ccccc2F)CC1 ZINC000058093387 527468348 /nfs/dbraw/zinc/46/83/48/527468348.db2.gz XIWYPQBKYSFMJL-UHFFFAOYSA-N 0 0 390.484 2.396 50 30 GEEARN O=C(C=Cc1ccccc1)C[C@@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000019991109 527631019 /nfs/dbraw/zinc/63/10/19/527631019.db2.gz PSFBEPOVEIOALP-YSESTWPTSA-N 0 0 392.455 2.183 50 30 GEEARN COc1nccc(N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)c1C#N ZINC000091644816 537144946 /nfs/dbraw/zinc/14/49/46/537144946.db2.gz DKGHVUAPDXGEHN-INIZCTEOSA-N 0 0 384.480 2.350 50 30 GEEARN COc1ccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)cc1 ZINC000046134350 570212691 /nfs/dbraw/zinc/21/26/91/570212691.db2.gz HLWPFFUMGNLHBN-UHFFFAOYSA-N 0 0 382.464 2.225 50 30 GEEARN C=CCNC(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(OC)c1OC)C2=O ZINC000012298964 570236112 /nfs/dbraw/zinc/23/61/12/570236112.db2.gz JBJAHJABMJVPLT-NRFANRHFSA-N 0 0 387.480 2.414 50 30 GEEARN O=S(=O)(N=C1NCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001048291 570238716 /nfs/dbraw/zinc/23/87/16/570238716.db2.gz OXLFDFUUHSLZKF-UHFFFAOYSA-N 0 0 375.294 2.352 50 30 GEEARN C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccc(F)cc1 ZINC000002438817 570253598 /nfs/dbraw/zinc/25/35/98/570253598.db2.gz AQSAQSHNAROVRM-UHFFFAOYSA-N 0 0 378.429 2.042 50 30 GEEARN CO[C@@H]1O[C@@H]2CC[C@H](c3ccccc3)C[C@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O ZINC000257346843 570273917 /nfs/dbraw/zinc/27/39/17/570273917.db2.gz BOUYGJIIMJDEAX-SWAOIJHYSA-N 0 0 398.477 2.218 50 30 GEEARN C=C(C)CN1C(=O)C(=CNc2ccc(C(=O)OCC)cc2)C(=O)N(C)C1=S ZINC000018063317 570281835 /nfs/dbraw/zinc/28/18/35/570281835.db2.gz PGQJBEASUJRXDE-XNTDXEJSSA-N 0 0 387.461 2.321 50 30 GEEARN C=CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000002871815 570391880 /nfs/dbraw/zinc/39/18/80/570391880.db2.gz FTKFYLWDLXFAOQ-UHFFFAOYSA-N 0 0 378.425 2.332 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccs1 ZINC000001824787 570436535 /nfs/dbraw/zinc/43/65/35/570436535.db2.gz IOCSHEKQAQNJCA-ZDUSSCGKSA-N 0 0 377.425 2.311 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1)C(C(=O)OCC)=C(N)O2 ZINC000006589233 570485793 /nfs/dbraw/zinc/48/57/93/570485793.db2.gz GCPIIIRZSSXXIB-LBPRGKRZSA-N 0 0 385.445 2.306 50 30 GEEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCC(C)C)c1C ZINC000064813616 570551852 /nfs/dbraw/zinc/55/18/52/570551852.db2.gz YNIRUHFMUFJMDV-UHFFFAOYSA-N 0 0 379.464 2.367 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005323889 570553454 /nfs/dbraw/zinc/55/34/54/570553454.db2.gz LJWGUIXGRDYBRM-IEAPLQLESA-N 0 0 395.550 2.400 50 30 GEEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCN(C)CC2)cc1 ZINC000022924051 570574582 /nfs/dbraw/zinc/57/45/82/570574582.db2.gz BQZZIWITHBMELD-UHFFFAOYSA-N 0 0 381.480 2.160 50 30 GEEARN CC(C)(C)OC(=O)N[C@@H](CCCCOS(C)(=O)=O)C(=O)OC(C)(C)C ZINC000038530102 570580306 /nfs/dbraw/zinc/58/03/06/570580306.db2.gz FMTHTICAZFPPEY-LBPRGKRZSA-N 0 0 381.491 2.368 50 30 GEEARN COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@H]1c1ccc(C#N)cc1 ZINC000012402734 570661347 /nfs/dbraw/zinc/66/13/47/570661347.db2.gz JHENVWNARQZEPC-VQTJNVASSA-N 0 0 396.443 2.150 50 30 GEEARN COc1ccc(C(=O)N2CCN(c3nc4nc(C)ccc4o3)CC2)cc1C#N ZINC000033027385 570664314 /nfs/dbraw/zinc/66/43/14/570664314.db2.gz NOHKNTLFMXBAMU-UHFFFAOYSA-N 0 0 377.404 2.374 50 30 GEEARN CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000012421104 570672648 /nfs/dbraw/zinc/67/26/48/570672648.db2.gz FUBMEIINFCNIFC-UHFFFAOYSA-N 0 0 390.465 2.302 50 30 GEEARN CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000012421106 570672715 /nfs/dbraw/zinc/67/27/15/570672715.db2.gz RFBGNBPGHUQUJY-CYBMUJFWSA-N 0 0 390.465 2.445 50 30 GEEARN CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccc(F)cc2)c1=O ZINC000034694457 570692878 /nfs/dbraw/zinc/69/28/78/570692878.db2.gz KDJOOACWHQNVOK-UHFFFAOYSA-N 0 0 389.390 2.428 50 30 GEEARN Cc1sc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C#N)c1C ZINC000025351834 570748644 /nfs/dbraw/zinc/74/86/44/570748644.db2.gz VXCZSHJEIYKPNI-UHFFFAOYSA-N 0 0 384.373 2.380 50 30 GEEARN CC(N=Nc1nc(N(C)C)nc(N2CCOCC2)n1)c1ccc(Cl)cc1 ZINC000015133418 570758776 /nfs/dbraw/zinc/75/87/76/570758776.db2.gz WDIWIKBPNKJWLK-WSDLNYQXSA-N 0 0 375.864 2.264 50 30 GEEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1 ZINC000036640491 570781963 /nfs/dbraw/zinc/78/19/63/570781963.db2.gz YWIJOSWAUWMZBZ-MTJSOVHGSA-N 0 0 398.467 2.314 50 30 GEEARN O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200794 570809025 /nfs/dbraw/zinc/80/90/25/570809025.db2.gz YPBPOFHDUHOTJG-QLJPJBMISA-N 0 0 376.372 2.009 50 30 GEEARN N#Cc1ccc(S(=O)(=O)NCCn2nc(-c3cnccn3)cc2C2CC2)cc1 ZINC000238877423 570809728 /nfs/dbraw/zinc/80/97/28/570809728.db2.gz OKGKHCHALWWHPK-UHFFFAOYSA-N 0 0 394.460 2.068 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)N[C@H](C)Cc2ccco2)c(=O)c1=O ZINC000033106757 570811619 /nfs/dbraw/zinc/81/16/19/570811619.db2.gz XNYJAHDIYMLATE-OAHLLOKOSA-N 0 0 381.432 2.080 50 30 GEEARN COc1ccc(NC(=NS(C)(=O)=O)NCc2cc(OC)ccc2OC)cc1 ZINC000033116350 570813922 /nfs/dbraw/zinc/81/39/22/570813922.db2.gz FJPAXLHCUCVWQT-UHFFFAOYSA-N 0 0 393.465 2.230 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000101152694 570814611 /nfs/dbraw/zinc/81/46/11/570814611.db2.gz YXDBJVMKRTZGHB-NOCRFKNCSA-N 0 0 378.856 2.347 50 30 GEEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)Nc1ccc2c(c1)OCO2 ZINC000031615181 570818072 /nfs/dbraw/zinc/81/80/72/570818072.db2.gz LDJMVURLJJLHTF-UHFFFAOYSA-N 0 0 396.428 2.437 50 30 GEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1ccc(-n2cccn2)nc1 ZINC000012527492 570832052 /nfs/dbraw/zinc/83/20/52/570832052.db2.gz LBACRKJVNGXRPM-UHFFFAOYSA-N 0 0 377.452 2.243 50 30 GEEARN COc1ccc(NN=C2C[C@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000004532177 570846602 /nfs/dbraw/zinc/84/66/02/570846602.db2.gz RZMFFBIAAJKIDF-CHOFAJOMSA-N 0 0 379.372 2.075 50 30 GEEARN CCS(=O)(=O)c1ncc(Cl)c(C(=O)N=C2C=CC(C(=O)OC)C=C2)n1 ZINC000334158234 570875842 /nfs/dbraw/zinc/87/58/42/570875842.db2.gz AIHCJXPSJVMCRB-UHFFFAOYSA-N 0 0 383.813 2.047 50 30 GEEARN C=CCn1c(SC[C@H](O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000032900851 570897189 /nfs/dbraw/zinc/89/71/89/570897189.db2.gz SNSDIRJHUKKBRZ-HIFRSBDPSA-N 0 0 397.497 2.331 50 30 GEEARN N#Cc1ccccc1-c1ccc(CN2CCCn3nc([C@H](O)CO)cc3C2)o1 ZINC000220190493 570908525 /nfs/dbraw/zinc/90/85/25/570908525.db2.gz DZHDUMAEUXLGAR-HXUWFJFHSA-N 0 0 378.432 2.446 50 30 GEEARN COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)OCO3)c1 ZINC000015933965 570909415 /nfs/dbraw/zinc/90/94/15/570909415.db2.gz RJMPLBALLDQZKW-WQRHYEAKSA-N 0 0 378.406 2.135 50 30 GEEARN COc1cccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)c1 ZINC000004046932 570924976 /nfs/dbraw/zinc/92/49/76/570924976.db2.gz LTZHDZWTWWGHCX-BLXMRYOQSA-N 0 0 388.427 2.306 50 30 GEEARN O=C1CN(/N=C/c2ccc(F)cc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002095536 570941252 /nfs/dbraw/zinc/94/12/52/570941252.db2.gz KUDNLZTXPHREET-LCLGRWFKSA-N 0 0 376.391 2.437 50 30 GEEARN C[C@H](ON=Cc1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000252604891 571006532 /nfs/dbraw/zinc/00/65/32/571006532.db2.gz GEWHHMKHFXVGSP-HNNXBMFYSA-N 0 0 397.431 2.242 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046074508 571019739 /nfs/dbraw/zinc/01/97/39/571019739.db2.gz FHRPCZDEKRWIBS-SECBINFHSA-N 0 0 392.387 2.391 50 30 GEEARN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 ZINC000004197164 571041808 /nfs/dbraw/zinc/04/18/08/571041808.db2.gz SRURUJUTSNAWAG-MRXNPFEDSA-N 0 0 393.443 2.359 50 30 GEEARN O=C(CC1S/C(=N\C[C@@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1 ZINC000008513831 642352551 /nfs/dbraw/zinc/35/25/51/642352551.db2.gz JIFUZRQIIZAZFB-KBPBESRZSA-N 0 0 381.885 2.113 50 30 GEEARN C#CCCCS(=O)(=O)Nc1cc(N2CCOCC2)ccc1Br ZINC000864096431 653725961 /nfs/dbraw/zinc/72/59/61/653725961.db2.gz FXFGVIWTLBBDOD-UHFFFAOYSA-N 0 0 387.299 2.441 50 30 GEEARN CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000217540513 222579887 /nfs/dbraw/zinc/57/98/87/222579887.db2.gz FMKSGXKRFMFOSM-UHFFFAOYSA-N 0 0 375.428 2.318 50 30 GEEARN N#Cc1cc2n(n1)CCCN(C(=O)NCCCc1nc3cc(F)ccc3[nH]1)C2 ZINC000426700057 231254740 /nfs/dbraw/zinc/25/47/40/231254740.db2.gz OWWLHOLUIFIJDR-UHFFFAOYSA-N 0 0 381.415 2.318 50 30 GEEARN C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005268014 531517925 /nfs/dbraw/zinc/51/79/25/531517925.db2.gz LTAGUYOTAQUQDI-CSIMIJJJSA-N 0 0 378.519 2.292 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)C1CC1 ZINC000005325251 531518575 /nfs/dbraw/zinc/51/85/75/531518575.db2.gz VBNAMHIERXFFRT-BCHHYXHLSA-N 0 0 384.910 2.347 50 30 GEEARN CC(C)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006658865 531528173 /nfs/dbraw/zinc/52/81/73/531528173.db2.gz KHNXSFWPUXFNJN-NHWLHPCLSA-N 0 0 377.491 2.325 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000009452639 531550684 /nfs/dbraw/zinc/55/06/84/531550684.db2.gz XBQQZLCUZDSRLK-ZMCZCCMCSA-N 0 0 380.491 2.015 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1ccccc1Br ZINC000090610514 531922983 /nfs/dbraw/zinc/92/29/83/531922983.db2.gz FQOFRGASRNTKKE-UHFFFAOYSA-N 0 0 387.233 2.360 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1cccc(Br)c1 ZINC000090610515 531923588 /nfs/dbraw/zinc/92/35/88/531923588.db2.gz AMZPAQBXCHXRLE-UHFFFAOYSA-N 0 0 387.233 2.360 50 30 GEEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O ZINC000004514595 206227906 /nfs/dbraw/zinc/22/79/06/206227906.db2.gz BQYLSJWXIOSTAQ-IBGZPJMESA-N 0 0 393.390 2.256 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000005155996 206229011 /nfs/dbraw/zinc/22/90/11/206229011.db2.gz IGNWAGNLNZZCPE-UHFFFAOYSA-N 0 0 395.463 2.413 50 30 GEEARN CC(C)(O)C#Cc1ccc(CN2CC(=O)N(C3CCCCC3)C[C@H](O)C2)cc1 ZINC000014742164 206247802 /nfs/dbraw/zinc/24/78/02/206247802.db2.gz IYVGEOCMKYYIAZ-OAQYLSRUSA-N 0 0 384.520 2.147 50 30 GEEARN C=CCN1C(=S)N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000001019928 206248916 /nfs/dbraw/zinc/24/89/16/206248916.db2.gz VSCKILZHROQEKR-STQMWFEESA-N 0 0 387.324 2.208 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)c1 ZINC000079016096 206287810 /nfs/dbraw/zinc/28/78/10/206287810.db2.gz AHKGRIFWBOOVPE-INIZCTEOSA-N 0 0 394.493 2.097 50 30 GEEARN COC(=O)[C@H]1Cc2sccc2/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000000644723 206311767 /nfs/dbraw/zinc/31/17/67/206311767.db2.gz LHSCCBOYRHOUSA-JIUKNFRESA-N 0 0 378.475 2.475 50 30 GEEARN CC(=O)Nc1cccc2c1C(=O)C(N(C(C)=O)C(C)=O)=C(Br)C2=O ZINC000000984398 206338836 /nfs/dbraw/zinc/33/88/36/206338836.db2.gz AKRNYNBMTUFKKD-UHFFFAOYSA-N 0 0 393.193 2.026 50 30 GEEARN CCOC(=O)COc1c(I)cc(/C=N/O)cc1OC ZINC000001002151 206340745 /nfs/dbraw/zinc/34/07/45/206340745.db2.gz HDGWGEXUWBRAKC-MKMNVTDBSA-N 0 0 379.150 2.050 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001857472 206392605 /nfs/dbraw/zinc/39/26/05/206392605.db2.gz XHJVQLHQZBWZMR-OAHLLOKOSA-N 0 0 388.376 2.076 50 30 GEEARN COC(=O)c1ccc(/C=N/NC(=S)N/N=C/c2ccc(C(=O)OC)cc2)cc1 ZINC000003291473 206468224 /nfs/dbraw/zinc/46/82/24/206468224.db2.gz TTXCRGSZFGDXCB-HGEIODPWSA-N 0 0 398.444 2.092 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1 ZINC000007780200 206723173 /nfs/dbraw/zinc/72/31/73/206723173.db2.gz XIWMPMKDZOUIQG-UHFFFAOYSA-N 0 0 395.484 2.194 50 30 GEEARN N#Cc1cccnc1N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000014069477 207009306 /nfs/dbraw/zinc/00/93/06/207009306.db2.gz VGQJANWSMSNVLO-UHFFFAOYSA-N 0 0 380.832 2.257 50 30 GEEARN N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000014183476 207013054 /nfs/dbraw/zinc/01/30/54/207013054.db2.gz XRFMQMTUDSJLQV-ZHACJKMWSA-N 0 0 395.484 2.246 50 30 GEEARN CNS(=O)(=O)c1ccc(F)c(C(=O)OCc2cn3ccccc3c2C#N)c1 ZINC000014851611 207031671 /nfs/dbraw/zinc/03/16/71/207031671.db2.gz WROLDZXJRZJQFH-UHFFFAOYSA-N 0 0 387.392 2.215 50 30 GEEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cc([N+](=O)[O-])ccc3C)c(=O)n2c1 ZINC000016752176 207077249 /nfs/dbraw/zinc/07/72/49/207077249.db2.gz HSDOKUMAMOZVKH-UHFFFAOYSA-N 0 0 387.355 2.395 50 30 GEEARN COc1cc2c(cc1OC)C(Nc1ccc(S(N)(=O)=O)cc1)=NC(C)(C)C2 ZINC000018230015 207096678 /nfs/dbraw/zinc/09/66/78/207096678.db2.gz OSHJRPYLZGBDIW-UHFFFAOYSA-N 0 0 389.477 2.354 50 30 GEEARN N#Cc1ccccc1COC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000019180395 207105955 /nfs/dbraw/zinc/10/59/55/207105955.db2.gz SRGUIPQUFPVNNP-UHFFFAOYSA-N 0 0 387.413 2.237 50 30 GEEARN Cc1c(C#N)c2nc3ccccc3n2c(O)c1CCC(=O)N1CCN(C)CC1 ZINC000020426484 207191478 /nfs/dbraw/zinc/19/14/78/207191478.db2.gz IUYVGYGBNABUCG-UHFFFAOYSA-N 0 0 377.448 2.080 50 30 GEEARN Cc1cc(S(=O)(=O)N(CCC(=O)NO)Cc2ccccc2F)ccc1F ZINC000020665168 207208464 /nfs/dbraw/zinc/20/84/64/207208464.db2.gz OVJKPVZMMNPIIJ-UHFFFAOYSA-N 0 0 384.404 2.360 50 30 GEEARN N#Cc1ccccc1OCC(=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023160229 207271298 /nfs/dbraw/zinc/27/12/98/207271298.db2.gz BOZBOCGIESRWLH-LJQANCHMSA-N 0 0 383.423 2.266 50 30 GEEARN Cc1nn(CC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c(=O)c(C#N)c1C ZINC000031756671 207384592 /nfs/dbraw/zinc/38/45/92/207384592.db2.gz DAWZQZGQDWUZSJ-UHFFFAOYSA-N 0 0 388.431 2.434 50 30 GEEARN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000031936853 207388327 /nfs/dbraw/zinc/38/83/27/207388327.db2.gz VOJGPZALZZJTSO-LGUFXXKBSA-N 0 0 398.426 2.375 50 30 GEEARN CCN1CC2(CC1=O)CCN(S(=O)(=O)c1ccc(C#N)cc1Cl)CC2 ZINC000077453509 208043047 /nfs/dbraw/zinc/04/30/47/208043047.db2.gz SFARJTPNRBIHOY-UHFFFAOYSA-N 0 0 381.885 2.235 50 30 GEEARN Cc1cc(C)c(NC(=O)CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)c1 ZINC000015535829 208795765 /nfs/dbraw/zinc/79/57/65/208795765.db2.gz OIWZWWRTNFFIPQ-UHFFFAOYSA-N 0 0 394.475 2.476 50 30 GEEARN C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000002961845 208941532 /nfs/dbraw/zinc/94/15/32/208941532.db2.gz KXSPFMOUZFQRLI-UHFFFAOYSA-N 0 0 388.489 2.231 50 30 GEEARN COc1cccc(C(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1OC ZINC000245170795 209026763 /nfs/dbraw/zinc/02/67/63/209026763.db2.gz XGSRCCIXJZRMEI-HDJSIYSDSA-N 0 0 382.420 2.485 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000253394362 209040154 /nfs/dbraw/zinc/04/01/54/209040154.db2.gz VRDXWTNAGBDOKY-JOCQHMNTSA-N 0 0 394.403 2.295 50 30 GEEARN CCCc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2nnc(C)n21 ZINC000065312069 136163367 /nfs/dbraw/zinc/16/33/67/136163367.db2.gz KOGRHLIJZYHBGC-UHFFFAOYSA-N 0 0 389.463 2.219 50 30 GEEARN Cc1c(C(=O)NC2CC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2 ZINC000070038377 136165185 /nfs/dbraw/zinc/16/51/85/136165185.db2.gz MNWBNLCSTRDEAY-UHFFFAOYSA-N 0 0 399.458 2.297 50 30 GEEARN COc1cc(CN2CCN(c3ncccc3C#N)C[C@@H]2CCO)cc(OC)c1 ZINC000072419142 136169715 /nfs/dbraw/zinc/16/97/15/136169715.db2.gz NASHDHYAEHAPAC-SFHVURJKSA-N 0 0 382.464 2.044 50 30 GEEARN COc1ccc(C2(C(=O)N3CCN(c4ccccc4C#N)C(=O)C3)CC2)cc1 ZINC000082096756 136173411 /nfs/dbraw/zinc/17/34/11/136173411.db2.gz QXMCURPEQVVASR-UHFFFAOYSA-N 0 0 375.428 2.474 50 30 GEEARN N#Cc1ccc(OC[C@@H](O)CN2CCN(c3ncnc4ccsc43)CC2)cc1 ZINC000124435862 136192385 /nfs/dbraw/zinc/19/23/85/136192385.db2.gz NCLWURSNPMATCF-INIZCTEOSA-N 0 0 395.488 2.125 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(F)ccc2OC)cc1 ZINC000032868711 518289199 /nfs/dbraw/zinc/28/91/99/518289199.db2.gz LBNAFISMAICZPU-UHFFFAOYSA-N 0 0 377.393 2.103 50 30 GEEARN C#CCn1c2ccc(F)cc2s/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O ZINC000100875396 518343284 /nfs/dbraw/zinc/34/32/84/518343284.db2.gz SZRCAPXNNPXPLZ-XDOYNYLZSA-N 0 0 393.399 2.199 50 30 GEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)Cc1cccs1 ZINC000100986680 518343653 /nfs/dbraw/zinc/34/36/53/518343653.db2.gz PFVYLTLTKFEDAH-ISLYRVAYSA-N 0 0 390.511 2.471 50 30 GEEARN C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1 ZINC000055341226 518689554 /nfs/dbraw/zinc/68/95/54/518689554.db2.gz YTEZCIXVGIZQED-IBGZPJMESA-N 0 0 382.508 2.286 50 30 GEEARN CC(C)(C)OC(=O)N1CCN(C(=O)CSCc2ccccn2)[C@H](C#N)C1 ZINC000079019114 518809755 /nfs/dbraw/zinc/80/97/55/518809755.db2.gz XQPFTYWEOSKSAV-OAHLLOKOSA-N 0 0 376.482 2.286 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cc(C)cc(C)c3)c(=O)c21 ZINC000049006590 518837422 /nfs/dbraw/zinc/83/74/22/518837422.db2.gz WRXHJEKRNOPHTD-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@H](c2cccc(C)c2)NC1=O ZINC000035965577 518854743 /nfs/dbraw/zinc/85/47/43/518854743.db2.gz MSGZPJMKPHAOFO-FQEVSTJZSA-N 0 0 396.491 2.116 50 30 GEEARN C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1OC ZINC000002954501 518881481 /nfs/dbraw/zinc/88/14/81/518881481.db2.gz WUZXMDTZCHUXSN-LFIBNONCSA-N 0 0 380.400 2.497 50 30 GEEARN C=CCNC(=O)N1CCO[C@H](CN(CC(C)C)C(=O)c2cccc(OC)c2)C1 ZINC000037613912 518905280 /nfs/dbraw/zinc/90/52/80/518905280.db2.gz FUNJRMGWBKRELB-IBGZPJMESA-N 0 0 389.496 2.390 50 30 GEEARN C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccco2)CC1 ZINC000036212672 518928290 /nfs/dbraw/zinc/92/82/90/518928290.db2.gz RSKMBWYOXLLZMS-LJQANCHMSA-N 0 0 395.459 2.233 50 30 GEEARN C=CCn1c(C)nn(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1=S ZINC000026643124 519170290 /nfs/dbraw/zinc/17/02/90/519170290.db2.gz SAVMSEOSNJSRJI-UHFFFAOYSA-N 0 0 375.473 2.463 50 30 GEEARN C=CCn1cnnc1SCC1=C(C(=O)OCC)[C@@H](c2ccccc2)NC(=O)N1 ZINC000014197475 519285505 /nfs/dbraw/zinc/28/55/05/519285505.db2.gz WOKZVJOGKJTKOW-MRXNPFEDSA-N 0 0 399.476 2.428 50 30 GEEARN CC(C)[C@H](C#N)N1CCN(C(=O)CN(C)Cc2nc3ccccc3s2)CC1 ZINC000092617216 519809042 /nfs/dbraw/zinc/80/90/42/519809042.db2.gz XLNSNGUZEGSHMT-KRWDZBQOSA-N 0 0 385.537 2.420 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OCC ZINC000016741097 519861503 /nfs/dbraw/zinc/86/15/03/519861503.db2.gz RPZPKWWWUBSXCB-ZMCZCCMCSA-N 0 0 382.507 2.487 50 30 GEEARN CCCC1(CCC)C(=O)NC(=NCCc2ccc(OC)c(OC)c2)NC1=O ZINC000004350573 519888742 /nfs/dbraw/zinc/88/87/42/519888742.db2.gz JWUQPBYNMZQUMH-UHFFFAOYSA-N 0 0 375.469 2.435 50 30 GEEARN CCOC(=O)[C@@]1(C)C(=NNc2ccccc2OC)C(=O)C(=O)N1c1ccccc1 ZINC000100085458 521177419 /nfs/dbraw/zinc/17/74/19/521177419.db2.gz NGWLTDNOJSWSBD-MFTRDONSSA-N 0 0 395.415 2.401 50 30 GEEARN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)CCCCC2 ZINC000100299951 521415464 /nfs/dbraw/zinc/41/54/64/521415464.db2.gz LOXZZHBMPRSPGG-QGMBQPNBSA-N 0 0 393.490 2.043 50 30 GEEARN CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@](C)(C#N)C(C)C)C2=O)cc1 ZINC000007126792 521420826 /nfs/dbraw/zinc/42/08/26/521420826.db2.gz GEWAREBGAXCMSL-RTWAWAEBSA-N 0 0 384.480 2.461 50 30 GEEARN CC[C@@H](C)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1 ZINC000098072268 522428733 /nfs/dbraw/zinc/42/87/33/522428733.db2.gz PLTAZDNDCZORBC-QGZVFWFLSA-N 0 0 379.526 2.437 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)CON=C1c2ccccc2-c2ccccc21 ZINC000022065162 522667243 /nfs/dbraw/zinc/66/72/43/522667243.db2.gz BKHDNGFUPSNBTG-UHFFFAOYSA-N 0 0 377.400 2.351 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(OC)cc2OC)NC(=O)N1 ZINC000101444057 522864855 /nfs/dbraw/zinc/86/48/55/522864855.db2.gz PLKVIGZQEJFDSV-KRWDZBQOSA-N 0 0 396.399 2.368 50 30 GEEARN COc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1 ZINC000006100679 523260366 /nfs/dbraw/zinc/26/03/66/523260366.db2.gz QJTGHGDEEITDSU-UHFFFAOYSA-N 0 0 386.481 2.102 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102925888 523376621 /nfs/dbraw/zinc/37/66/21/523376621.db2.gz HUJHPEXSGQKHKE-HVESIFNPSA-N 0 0 398.371 2.017 50 30 GEEARN COc1ccc(C(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1 ZINC000004818551 523546220 /nfs/dbraw/zinc/54/62/20/523546220.db2.gz ADNLNFSBXJJIST-UHFFFAOYSA-N 0 0 393.451 2.266 50 30 GEEARN Cc1cccc(N2C[C@@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC2=O)c1C ZINC000005879119 524565744 /nfs/dbraw/zinc/56/57/44/524565744.db2.gz QVVFJBHSVDOEHI-HRAATJIYSA-N 0 0 385.464 2.254 50 30 GEEARN COc1ccccc1OCCNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O ZINC000019890322 524677257 /nfs/dbraw/zinc/67/72/57/524677257.db2.gz LNFDKMGEKSWDDZ-UHFFFAOYSA-N 0 0 380.400 2.091 50 30 GEEARN Cc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)C(C)C ZINC000032954694 525058492 /nfs/dbraw/zinc/05/84/92/525058492.db2.gz VBQXSZXUZKSIFS-NQIIRXRSSA-N 0 0 387.480 2.347 50 30 GEEARN Cc1ccn2cc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)nc2c1 ZINC000036440986 525614710 /nfs/dbraw/zinc/61/47/10/525614710.db2.gz KVZARVWQDSMXQH-UHFFFAOYSA-N 0 0 397.460 2.366 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102930718 525945178 /nfs/dbraw/zinc/94/51/78/525945178.db2.gz JBFQVZNVAZZZLW-HVESIFNPSA-N 0 0 382.372 2.317 50 30 GEEARN O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O ZINC000100492250 526423532 /nfs/dbraw/zinc/42/35/32/526423532.db2.gz SGNVTRHWJGTNKV-UHFFFAOYSA-N 0 0 378.425 2.030 50 30 GEEARN N#CCCN(C(=O)CCC(=O)N[C@@H]1CCO[C@@]2(CCOC2)C1)c1ccccc1 ZINC000095457952 526448000 /nfs/dbraw/zinc/44/80/00/526448000.db2.gz ZXCPZELCTOIEEJ-UTKZUKDTSA-N 0 0 385.464 2.168 50 30 GEEARN N#C[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 ZINC000002617487 526509131 /nfs/dbraw/zinc/50/91/31/526509131.db2.gz KTOOJGOXLGTPBZ-SFHVURJKSA-N 0 0 383.473 2.217 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1 ZINC000019883823 526824915 /nfs/dbraw/zinc/82/49/15/526824915.db2.gz BOKIGAMHEGTBKF-KRWDZBQOSA-N 0 0 386.404 2.173 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1 ZINC000013161720 526834093 /nfs/dbraw/zinc/83/40/93/526834093.db2.gz WZFZDNREJIQRFV-INIZCTEOSA-N 0 0 391.420 2.474 50 30 GEEARN O=S(=O)(Oc1ccc(C=NNc2nc(O)cs2)cc1)c1ccccc1 ZINC000005901426 527016279 /nfs/dbraw/zinc/01/62/79/527016279.db2.gz YLNVJYSBHOGELR-LICLKQGHSA-N 0 0 375.431 2.007 50 30 GEEARN O=C(CSc1nnc(NN=Cc2ccccc2O)[nH]1)Nc1nccs1 ZINC000020494520 527049446 /nfs/dbraw/zinc/04/94/46/527049446.db2.gz YUTAQXOESUGLNY-FRKPEAEDSA-N 0 0 375.439 2.144 50 30 GEEARN O=C(CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)Nc1nc[nH]n1 ZINC000072401604 527467255 /nfs/dbraw/zinc/46/72/55/527467255.db2.gz FPXQAWKAYVFUGM-UHFFFAOYSA-N 0 0 398.254 2.231 50 30 GEEARN CCN(C(=O)c1cccc(F)c1F)[C@@H]1CCN(c2cc(C#N)ccn2)C[C@H]1O ZINC000071760695 535700032 /nfs/dbraw/zinc/70/00/32/535700032.db2.gz RZISSESAYWALFP-IAGOWNOFSA-N 0 0 386.402 2.333 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(F)c1)c1ccc(F)cc1 ZINC000046134758 570212997 /nfs/dbraw/zinc/21/29/97/570212997.db2.gz MEBQKHWEFJWVLY-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN CC(C)Cn1c2nc(CC(C)(C)C)nc(SCC#N)c2c(=O)n(C)c1=O ZINC000010525343 570224373 /nfs/dbraw/zinc/22/43/73/570224373.db2.gz MWLKGAYISDWOQB-UHFFFAOYSA-N 0 0 375.498 2.350 50 30 GEEARN Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)ccc2[nH]1 ZINC000012823454 570253091 /nfs/dbraw/zinc/25/30/91/570253091.db2.gz SENAABCKKSKLPL-UHFFFAOYSA-N 0 0 383.433 2.316 50 30 GEEARN N#Cc1c(N)nc2c(c1-c1cnc(NC[C@H]3CCCO3)nc1)N1CCC2CC1 ZINC000101959127 570306699 /nfs/dbraw/zinc/30/66/99/570306699.db2.gz OMNLLIOVBLKRKO-CQSZACIVSA-N 0 0 377.452 2.281 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12 ZINC000027392463 570307990 /nfs/dbraw/zinc/30/79/90/570307990.db2.gz WYKMSXGMDBAXTB-UHFFFAOYSA-N 0 0 376.416 2.031 50 30 GEEARN C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CCCC ZINC000027636066 570308417 /nfs/dbraw/zinc/30/84/17/570308417.db2.gz YFEMDNOFQHTFDX-UHFFFAOYSA-N 0 0 392.525 2.322 50 30 GEEARN N#CC1(NC(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)CCCC1 ZINC000007875172 570345025 /nfs/dbraw/zinc/34/50/25/570345025.db2.gz NKTCZGNLQGMXBW-UHFFFAOYSA-N 0 0 398.463 2.018 50 30 GEEARN COc1ccccc1OCC#CCNS(=O)(=O)c1cc(C)ccc1OC ZINC000090610432 570385771 /nfs/dbraw/zinc/38/57/71/570385771.db2.gz DTAHLJXLECNCCK-UHFFFAOYSA-N 0 0 375.446 2.373 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1cc(-c2cccs2)n[nH]1 ZINC000090743691 570414607 /nfs/dbraw/zinc/41/46/07/570414607.db2.gz YTMHZSKUZRFTSJ-UHFFFAOYSA-N 0 0 380.429 2.049 50 30 GEEARN C=CCN1C(=S)N(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000004757985 570497848 /nfs/dbraw/zinc/49/78/48/570497848.db2.gz SLVZONGMBTXUFU-OLZOCXBDSA-N 0 0 387.324 2.208 50 30 GEEARN NC(=NN=Cc1ccc2c(c1)OCO2)Sc1cc(O)n(-c2ccccc2)c1O ZINC000002065874 570503514 /nfs/dbraw/zinc/50/35/14/570503514.db2.gz OBCKUDFIANPTOG-INIZCTEOSA-N 0 0 396.428 2.129 50 30 GEEARN CCN(CC)c1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1 ZINC000032170328 570509866 /nfs/dbraw/zinc/50/98/66/570509866.db2.gz FWQWYRYQURXPDL-UUYOSTAYSA-N 0 0 388.447 2.450 50 30 GEEARN CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307252 570551316 /nfs/dbraw/zinc/55/13/16/570551316.db2.gz ANAUNPNCZCKBAK-NHWLHPCLSA-N 0 0 395.550 2.400 50 30 GEEARN C#CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(C)C ZINC000036156977 570554045 /nfs/dbraw/zinc/55/40/45/570554045.db2.gz WCDULTWVGUBPHO-AWEZNQCLSA-N 0 0 389.521 2.085 50 30 GEEARN COC(=O)[C@@H]1CN(C(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc21 ZINC000225687762 570603270 /nfs/dbraw/zinc/60/32/70/570603270.db2.gz VBGBRQNPUPUHHK-CQSZACIVSA-N 0 0 383.791 2.454 50 30 GEEARN CCCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1 ZINC000005487445 570613898 /nfs/dbraw/zinc/61/38/98/570613898.db2.gz RMRNPHQJIWMPGA-WTIYMYMHSA-N 0 0 380.491 2.291 50 30 GEEARN CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000006846089 570646190 /nfs/dbraw/zinc/64/61/90/570646190.db2.gz YNQDHUWZMICSIZ-FQEVSTJZSA-N 0 0 388.468 2.105 50 30 GEEARN N#Cc1ccccc1OC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000006879764 570670604 /nfs/dbraw/zinc/67/06/04/570670604.db2.gz DGSQCYGNOYGXHL-OAHLLOKOSA-N 0 0 395.440 2.325 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)cc1 ZINC000005799902 570693094 /nfs/dbraw/zinc/69/30/94/570693094.db2.gz GXSDLCPZPMWEJV-GHNGSUTGSA-N 0 0 381.432 2.074 50 30 GEEARN CCc1nnc2c(S(=O)(=O)N(CC#N)c3ccc(F)c(F)c3)cccn12 ZINC000065185257 570723659 /nfs/dbraw/zinc/72/36/59/570723659.db2.gz KMZMJTNBAHWZSA-UHFFFAOYSA-N 0 0 377.376 2.289 50 30 GEEARN N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1 ZINC000007007465 570739727 /nfs/dbraw/zinc/73/97/27/570739727.db2.gz WWEAYRNSJIWGGW-SFHVURJKSA-N 0 0 382.441 2.277 50 30 GEEARN CCCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@@H](C)C#N)cc(-c3ccccc3)nc21 ZINC000007976597 570821593 /nfs/dbraw/zinc/82/15/93/570821593.db2.gz LLIDKYXPSSNOFA-LBPRGKRZSA-N 0 0 378.388 2.231 50 30 GEEARN COc1cc2c(cc1OC)N1CC(=O)C(c3nc4ccccc4n3C)=C1NC2=O ZINC000102232268 570843540 /nfs/dbraw/zinc/84/35/40/570843540.db2.gz XVNKJICTSBMDCK-UHFFFAOYSA-N 0 0 390.399 2.092 50 30 GEEARN O=C(N=C1C=CC(C(=O)NCc2ccccc2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158591 570876413 /nfs/dbraw/zinc/87/64/13/570876413.db2.gz WXTIZDRAQNPQHT-KRWDZBQOSA-N 0 0 387.461 2.010 50 30 GEEARN C=CCn1c(=O)c2cccnc2nc1SCC(=O)NCCc1cccs1 ZINC000032885504 570885094 /nfs/dbraw/zinc/88/50/94/570885094.db2.gz RAWUYBBQZKSHIB-UHFFFAOYSA-N 0 0 386.502 2.490 50 30 GEEARN N=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cnn2c1nccc2C(F)(F)F ZINC000013644555 570899746 /nfs/dbraw/zinc/89/97/46/570899746.db2.gz NKRFWYHIARTBJP-UHFFFAOYSA-N 0 0 394.269 2.134 50 30 GEEARN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000104858615 570906288 /nfs/dbraw/zinc/90/62/88/570906288.db2.gz QWAXOPIZKHXEOB-LUQKVYGDSA-N 0 0 387.480 2.427 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1 ZINC000058201565 570984004 /nfs/dbraw/zinc/98/40/04/570984004.db2.gz HFVZOKDEZIODJQ-UHFFFAOYSA-N 0 0 380.429 2.241 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000044973954 570985046 /nfs/dbraw/zinc/98/50/46/570985046.db2.gz JLSGJSIMVLFLJC-HNNXBMFYSA-N 0 0 395.415 2.003 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCc2ccccc21 ZINC000007674006 571014832 /nfs/dbraw/zinc/01/48/32/571014832.db2.gz SMDGIMQVBZIFMR-OAHLLOKOSA-N 0 0 393.443 2.317 50 30 GEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccccc2)cc1OC ZINC000252612431 571015733 /nfs/dbraw/zinc/01/57/33/571015733.db2.gz ISWCFYGUFDLYJJ-UHFFFAOYSA-N 0 0 386.433 2.406 50 30 GEEARN N#Cc1ccccc1OCC(=O)OCCCOC(=O)COc1ccccc1C#N ZINC000012784746 571037890 /nfs/dbraw/zinc/03/78/90/571037890.db2.gz KUILPQZYMYIYQM-UHFFFAOYSA-N 0 0 394.383 2.364 50 30 GEEARN C=CCN(CC=C)C(=O)[C@H](C)n1nc(-c2ccc3c(c2)OCCO3)ccc1=O ZINC000015669705 571040239 /nfs/dbraw/zinc/04/02/39/571040239.db2.gz XQDUYXLPIMWRRK-HNNXBMFYSA-N 0 0 381.432 2.443 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1 ZINC000008412475 642351897 /nfs/dbraw/zinc/35/18/97/642351897.db2.gz LOXNEPHEEXVWGS-UHFFFAOYSA-N 0 0 395.893 2.420 50 30 GEEARN N#CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 ZINC000015230001 642378975 /nfs/dbraw/zinc/37/89/75/642378975.db2.gz OGKNGVLWEXDECP-LBPRGKRZSA-N 0 0 377.495 2.308 50 30 GEEARN COc1cc(C=NNC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000252641287 645566107 /nfs/dbraw/zinc/56/61/07/645566107.db2.gz ZBAMDCNBZAPJHY-UHFFFAOYSA-N 0 0 399.881 2.283 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccncc1 ZINC000016737463 230896906 /nfs/dbraw/zinc/89/69/06/230896906.db2.gz PULOTTXPKJJELE-GOSISDBHSA-N 0 0 396.399 2.078 50 30 GEEARN COc1ccc(/C=N/CCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000100354488 231006613 /nfs/dbraw/zinc/00/66/13/231006613.db2.gz NJHLMVUPFJGEKP-LDADJPATSA-N 0 0 377.422 2.309 50 30 GEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1OC ZINC000005369953 531518385 /nfs/dbraw/zinc/51/83/85/531518385.db2.gz DDDMKQGWCBEXFO-CPQALAHRSA-N 0 0 388.898 2.360 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006660176 531528124 /nfs/dbraw/zinc/52/81/24/531528124.db2.gz MMWRZDCCINNHPR-VAVLMQFESA-N 0 0 381.523 2.154 50 30 GEEARN C[C@@]1(C(=O)NCC#Cc2cccc(NS(C)(=O)=O)c2)CC1(Cl)Cl ZINC000048331796 531730397 /nfs/dbraw/zinc/73/03/97/531730397.db2.gz MVDQWLDNWPCFAS-AWEZNQCLSA-N 0 0 375.277 2.110 50 30 GEEARN COc1ccc(/N=C2\c3ccccc3N(CN3CCOCC3)C2=O)c(OC)c1 ZINC000003639601 209117908 /nfs/dbraw/zinc/11/79/08/209117908.db2.gz VLDZJIZEOVBLTP-LSDHQDQOSA-N 0 0 381.432 2.461 50 30 GEEARN C=CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCCOC)cc1OC ZINC000004845233 206227384 /nfs/dbraw/zinc/22/73/84/206227384.db2.gz PYZHBUXOOIZQQS-QGZVFWFLSA-N 0 0 376.409 2.078 50 30 GEEARN C=CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000008748457 206243814 /nfs/dbraw/zinc/24/38/14/206243814.db2.gz YFQKTPQJNNHBDM-UHFFFAOYSA-N 0 0 385.445 2.382 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O ZINC000010335231 206245031 /nfs/dbraw/zinc/24/50/31/206245031.db2.gz LDJKDXFNRPAWRC-CQSZACIVSA-N 0 0 378.436 2.040 50 30 GEEARN O=C(C#Cc1ccccc1)N1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1 ZINC000012751666 206245902 /nfs/dbraw/zinc/24/59/02/206245902.db2.gz QQONNQNTSGIYRQ-GOSISDBHSA-N 0 0 392.459 2.073 50 30 GEEARN COC(=O)[C@@H]1Cc2sccc2/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000000644726 206311445 /nfs/dbraw/zinc/31/14/45/206311445.db2.gz LHSCCBOYRHOUSA-ZSPVLXODSA-N 0 0 378.475 2.475 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000655446 206313767 /nfs/dbraw/zinc/31/37/67/206313767.db2.gz NOWOUEHISHAHEY-CYBMUJFWSA-N 0 0 382.376 2.172 50 30 GEEARN CS(=O)(=O)N(CC(=O)N1CCCCC1)c1sc2c(c1C#N)CCCC2 ZINC000000793339 206322245 /nfs/dbraw/zinc/32/22/45/206322245.db2.gz UXKCDEWCVVSFLC-UHFFFAOYSA-N 0 0 381.523 2.277 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1 ZINC000005516299 206616613 /nfs/dbraw/zinc/61/66/13/206616613.db2.gz XYHGSTQIUGVWLN-QDASYUEBSA-N 0 0 382.507 2.487 50 30 GEEARN CN(Cc1ccc(F)cc1F)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000013003238 206964524 /nfs/dbraw/zinc/96/45/24/206964524.db2.gz VDBDJSVEWJCFHF-UHFFFAOYSA-N 0 0 393.415 2.116 50 30 GEEARN COc1ccc(S(=O)(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1 ZINC000014123112 207010218 /nfs/dbraw/zinc/01/02/18/207010218.db2.gz CKNVQSGIDMSMEQ-IBGZPJMESA-N 0 0 389.452 2.405 50 30 GEEARN CCc1ccccc1NC(=O)CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000014046089 207007984 /nfs/dbraw/zinc/00/79/84/207007984.db2.gz GWQCMWUGGILJNZ-UHFFFAOYSA-N 0 0 391.475 2.487 50 30 GEEARN COc1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)c([N+](=O)[O-])c1 ZINC000018227564 207097269 /nfs/dbraw/zinc/09/72/69/207097269.db2.gz SEMGAZNWASIYPF-UHFFFAOYSA-N 0 0 384.377 2.055 50 30 GEEARN C[C@@H](O/N=C\c1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000019901033 207169250 /nfs/dbraw/zinc/16/92/50/207169250.db2.gz GEWHHMKHFXVGSP-YZLQOSHFSA-N 0 0 397.431 2.242 50 30 GEEARN COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)cc1OC ZINC000019933094 207171026 /nfs/dbraw/zinc/17/10/26/207171026.db2.gz CRNODMRZAFCOKY-UHFFFAOYSA-N 0 0 379.401 2.442 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000020445305 207193360 /nfs/dbraw/zinc/19/33/60/207193360.db2.gz FMJRVLCLDQSRMQ-KRGDBVFUSA-N 0 0 382.507 2.343 50 30 GEEARN Cc1ccc(CNC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)cc1F ZINC000023617495 207279974 /nfs/dbraw/zinc/27/99/74/207279974.db2.gz WWLJGZNIRORZPA-UHFFFAOYSA-N 0 0 375.425 2.088 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccc2c(c1)OCO2 ZINC000024839862 207296659 /nfs/dbraw/zinc/29/66/59/207296659.db2.gz HQZQLHAICQWOQC-UHFFFAOYSA-N 0 0 377.404 2.196 50 30 GEEARN COc1ccc(OC)c(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1 ZINC000039570196 207333645 /nfs/dbraw/zinc/33/36/45/207333645.db2.gz VEDPROOIFVKUGL-OAQYLSRUSA-N 0 0 393.399 2.225 50 30 GEEARN C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000032863267 207414103 /nfs/dbraw/zinc/41/41/03/207414103.db2.gz XWZADTUUFBNFEQ-WBVHZDCISA-N 0 0 390.509 2.153 50 30 GEEARN COC(=O)[C@H](CCSC)NCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000034858957 207477039 /nfs/dbraw/zinc/47/70/39/207477039.db2.gz GRZFPEOXGGTYKS-ZDUSSCGKSA-N 0 0 381.523 2.321 50 30 GEEARN COCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035869982 207502921 /nfs/dbraw/zinc/50/29/21/207502921.db2.gz KGJYLKYQKAOYGU-DENIHFKCSA-N 0 0 390.487 2.188 50 30 GEEARN N#Cc1cccc(NC(=O)Cn2nc3nc(Nc4ccccc4)ccn3c2=O)c1 ZINC000057507486 207755707 /nfs/dbraw/zinc/75/57/07/207755707.db2.gz JYGYPSBKMIVCAY-UHFFFAOYSA-N 0 0 385.387 2.145 50 30 GEEARN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000100165889 208373396 /nfs/dbraw/zinc/37/33/96/208373396.db2.gz LIRWCOCGFMKMCY-ZCNNSNEGSA-N 0 0 388.427 2.102 50 30 GEEARN CC(=O)c1cccc(N2C(=NC(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101265716 208389334 /nfs/dbraw/zinc/38/93/34/208389334.db2.gz CQUAAHWMEOWMQJ-QDASYUEBSA-N 0 0 380.491 2.147 50 30 GEEARN C[C@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047357330 208445104 /nfs/dbraw/zinc/44/51/04/208445104.db2.gz ZKBQMCNMLMFSRF-LJQANCHMSA-N 0 0 380.360 2.312 50 30 GEEARN Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)s1 ZINC000244969179 209025746 /nfs/dbraw/zinc/02/57/46/209025746.db2.gz HCSDTBHBLQBVDG-JOCQHMNTSA-N 0 0 378.479 2.387 50 30 GEEARN CCCN(C(=O)c1c(C)oc(-n2cccc2)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000009153933 221071431 /nfs/dbraw/zinc/07/14/31/221071431.db2.gz OCFMUGFLNNWMPU-CQSZACIVSA-N 0 0 375.450 2.290 50 30 GEEARN N#Cc1nccnc1N1CCN(CCC(=O)Nc2nc3ccccc3s2)CC1 ZINC000065396718 136163944 /nfs/dbraw/zinc/16/39/44/136163944.db2.gz TUMGCTUTJLYFJU-UHFFFAOYSA-N 0 0 393.476 2.109 50 30 GEEARN N#Cc1ccccc1N1CCN(Cc2cccc(N3CCOCC3)c2)CC1=O ZINC000082086522 136173267 /nfs/dbraw/zinc/17/32/67/136173267.db2.gz SYHFOHJMJLEEOI-UHFFFAOYSA-N 0 0 376.460 2.244 50 30 GEEARN C#CC(CC)(CC)NC(=O)CN1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000026862750 518238562 /nfs/dbraw/zinc/23/85/62/518238562.db2.gz AMYPGWFTZDWOFN-UHFFFAOYSA-N 0 0 375.900 2.406 50 30 GEEARN C#CCN1CCCC[C@@H]1C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1 ZINC000048332507 518271357 /nfs/dbraw/zinc/27/13/57/518271357.db2.gz TUULWUXMRLGJRK-OAQYLSRUSA-N 0 0 399.510 2.477 50 30 GEEARN CC(=NNc1nnc(SCC(=O)OC(C)C)[nH]1)c1ccc2c(c1)OCO2 ZINC000006388995 518466681 /nfs/dbraw/zinc/46/66/81/518466681.db2.gz RVRXWLYOCLFBMR-VCHYOVAHSA-N 0 0 377.426 2.413 50 30 GEEARN C=CCN(Cc1cccc(OC)c1)C(=O)c1cc(S(N)(=O)=O)ccc1F ZINC000055036569 518783769 /nfs/dbraw/zinc/78/37/69/518783769.db2.gz PXJUYHYRIGSVNH-UHFFFAOYSA-N 0 0 378.425 2.310 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@@H](O)COC(C)C ZINC000036159212 518800961 /nfs/dbraw/zinc/80/09/61/518800961.db2.gz WRQGZTMXOITHFL-CYBMUJFWSA-N 0 0 377.510 2.247 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3)C[C@@H](O)COCC ZINC000036158776 518801960 /nfs/dbraw/zinc/80/19/60/518801960.db2.gz NYRYKPAVQNYMNG-CYBMUJFWSA-N 0 0 377.510 2.249 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cccc3C)cc2C1=O ZINC000017854985 518849689 /nfs/dbraw/zinc/84/96/89/518849689.db2.gz ZHMADIHVEBMIRQ-UHFFFAOYSA-N 0 0 391.427 2.454 50 30 GEEARN C=CCNC(=O)N1CCN([C@H](C(=O)N2CCCC[C@@H]2C)C2CCCC2)CC1 ZINC000036310803 518905004 /nfs/dbraw/zinc/90/50/04/518905004.db2.gz GAZFECPSAQCEID-HKUYNNGSSA-N 0 0 376.545 2.459 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000026462694 518906967 /nfs/dbraw/zinc/90/69/67/518906967.db2.gz JRBGWVJINVOZBW-CQSZACIVSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2ccccc2)c1=O ZINC000034694357 519157970 /nfs/dbraw/zinc/15/79/70/519157970.db2.gz SCXGXWLXZKSHKN-UHFFFAOYSA-N 0 0 383.411 2.455 50 30 GEEARN C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCCC1=O ZINC000003534502 519188884 /nfs/dbraw/zinc/18/88/84/519188884.db2.gz BKULIJOSSAAKCK-UHFFFAOYSA-N 0 0 390.440 2.423 50 30 GEEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NC2CCCC2)c1=N ZINC000100627540 519272566 /nfs/dbraw/zinc/27/25/66/519272566.db2.gz QSPXCGPXELDRBK-UHFFFAOYSA-N 0 0 377.448 2.295 50 30 GEEARN C=C[C@@](C)(O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1 ZINC000036206894 519297502 /nfs/dbraw/zinc/29/75/02/519297502.db2.gz VJBRABGKPMASTJ-GOSISDBHSA-N 0 0 379.482 2.227 50 30 GEEARN CC(C)(O)C#Cc1ccc(-c2nccn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000071749481 519328947 /nfs/dbraw/zinc/32/89/47/519328947.db2.gz ROGCUTKOVOVGIC-UHFFFAOYSA-N 0 0 381.457 2.309 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000101667188 519572081 /nfs/dbraw/zinc/57/20/81/519572081.db2.gz GLGLDJBTKYPSCX-WMEZAZGNSA-N 0 0 380.535 2.372 50 30 GEEARN CC(C)S(=O)(=O)c1ccc(Cc2nnc(NC(=O)C3=COCCO3)o2)cc1 ZINC000035588412 519787187 /nfs/dbraw/zinc/78/71/87/519787187.db2.gz ZEXVAVWXRAPJTM-UHFFFAOYSA-N 0 0 393.421 2.319 50 30 GEEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000022113887 519820303 /nfs/dbraw/zinc/82/03/03/519820303.db2.gz QWAXOPIZKHXEOB-WJPUGNRLSA-N 0 0 387.480 2.427 50 30 GEEARN CCOc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000000870889 521240910 /nfs/dbraw/zinc/24/09/10/521240910.db2.gz UJXOODLVLGNYRA-LJQANCHMSA-N 0 0 388.464 2.092 50 30 GEEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)C1 ZINC000102180502 521305698 /nfs/dbraw/zinc/30/56/98/521305698.db2.gz KJZORKCOLVWMIU-KBPBESRZSA-N 0 0 382.420 2.189 50 30 GEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000019923513 523559786 /nfs/dbraw/zinc/55/97/86/523559786.db2.gz WVLBHQANYRLHDB-IBGZPJMESA-N 0 0 396.443 2.332 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(O)c1 ZINC000103894116 523789116 /nfs/dbraw/zinc/78/91/16/523789116.db2.gz DEAOVNRSDOYZES-SELCWUDQSA-N 0 0 383.400 2.469 50 30 GEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005341572 524017574 /nfs/dbraw/zinc/01/75/74/524017574.db2.gz GRGFEWGMUYJDHN-MKRGEVTBSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1ccc(NC(=O)C[C@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)cc1 ZINC000102398105 525090622 /nfs/dbraw/zinc/09/06/22/525090622.db2.gz KRGKUSGRTISTKY-QGZVFWFLSA-N 0 0 375.428 2.480 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000104082599 525944519 /nfs/dbraw/zinc/94/45/19/525944519.db2.gz PCYQGPKOWASAGK-HVESIFNPSA-N 0 0 382.372 2.317 50 30 GEEARN Cc1ccc(C(=O)N2CCN(C[C@@H](O)COc3ccc(CC#N)cc3)CC2)s1 ZINC000055170240 526112177 /nfs/dbraw/zinc/11/21/77/526112177.db2.gz JRBZOBLTKNTMPK-GOSISDBHSA-N 0 0 399.516 2.320 50 30 GEEARN N#CCSC1=Nc2ccccc2C2=N[C@H](CC(=O)NCc3ccco3)C(=O)N21 ZINC000002967833 526476436 /nfs/dbraw/zinc/47/64/36/526476436.db2.gz ADUVLRNQSRVIFL-OAHLLOKOSA-N 0 0 393.428 2.201 50 30 GEEARN N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NC[C@@H]1CCCO1 ZINC000002973554 526478921 /nfs/dbraw/zinc/47/89/21/526478921.db2.gz GRHGRJOLKWAZIC-AWEZNQCLSA-N 0 0 386.477 2.088 50 30 GEEARN N#CCn1c2ccccc2c(=O)n(CCCCC(=O)NC2CCCCC2)c1=O ZINC000045922092 526488437 /nfs/dbraw/zinc/48/84/37/526488437.db2.gz OFQOYOQUGBQHMS-UHFFFAOYSA-N 0 0 382.464 2.306 50 30 GEEARN C=C(C)CS(=O)(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000225415759 526679787 /nfs/dbraw/zinc/67/97/87/526679787.db2.gz GIXNUQSDQWDZPG-UHFFFAOYSA-N 0 0 384.523 2.130 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1 ZINC000102562565 526952303 /nfs/dbraw/zinc/95/23/03/526952303.db2.gz QQXGANUYFAPABL-IBOXJLQUSA-N 0 0 391.420 2.318 50 30 GEEARN Cc1ncc(CO)c(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O ZINC000001139889 527282338 /nfs/dbraw/zinc/28/23/38/527282338.db2.gz DEURGYKYOSEGBL-KEBDBYFISA-N 0 0 377.466 2.198 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C1 ZINC000048273780 570226136 /nfs/dbraw/zinc/22/61/36/570226136.db2.gz CJOTUDOYASBCSS-INIZCTEOSA-N 0 0 396.532 2.356 50 30 GEEARN COc1ccc(C)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O ZINC000001172115 570253302 /nfs/dbraw/zinc/25/33/02/570253302.db2.gz HDDBCBPBIZQEME-UHFFFAOYSA-N 0 0 387.461 2.474 50 30 GEEARN Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12 ZINC000020547842 570267022 /nfs/dbraw/zinc/26/70/22/570267022.db2.gz MQNVGVZVOGKFKF-UHFFFAOYSA-N 0 0 380.828 2.422 50 30 GEEARN COC(=O)[C@H]1C(=O)C(=CNCCc2ccc(OC)c(OC)c2)C(=O)CC1(C)C ZINC000100318991 570270920 /nfs/dbraw/zinc/27/09/20/570270920.db2.gz KHVCOTSEDNAVFW-QIXNEVBVSA-N 0 0 389.448 2.077 50 30 GEEARN Cc1nc(C)c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)s1 ZINC000035306724 570320038 /nfs/dbraw/zinc/32/00/38/570320038.db2.gz KIDVRKSTVFEJPB-UHFFFAOYSA-N 0 0 378.479 2.483 50 30 GEEARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 ZINC000006237072 570346032 /nfs/dbraw/zinc/34/60/32/570346032.db2.gz HWVQTNOOMLWMAS-UHFFFAOYSA-N 0 0 383.473 2.322 50 30 GEEARN C=C(C)Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004517973 570380832 /nfs/dbraw/zinc/38/08/32/570380832.db2.gz CHXVSWCKXFYXEX-SSDVNMTOSA-N 0 0 386.843 2.489 50 30 GEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000012979146 570386024 /nfs/dbraw/zinc/38/60/24/570386024.db2.gz KWXFXJZPLMUZBC-QGZVFWFLSA-N 0 0 379.460 2.474 50 30 GEEARN CCN(CCO)c1nc(N)c(C#N)c([C@H](C#N)Cc2ccccc2F)c1C#N ZINC000025637533 570417418 /nfs/dbraw/zinc/41/74/18/570417418.db2.gz ZZSXCMHEHLRVHQ-AWEZNQCLSA-N 0 0 378.411 2.215 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000011907292 570446472 /nfs/dbraw/zinc/44/64/72/570446472.db2.gz FMJRVLCLDQSRMQ-GGNAOWBESA-N 0 0 382.507 2.343 50 30 GEEARN C=C(C)Cn1c(-c2cccc3ccccc32)nnc1N1CCO[C@H](C(N)=O)C1 ZINC000241897299 570456182 /nfs/dbraw/zinc/45/61/82/570456182.db2.gz TXMKBGWDUMJBQZ-SFHVURJKSA-N 0 0 377.448 2.365 50 30 GEEARN Cc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C#N)cc2)n1 ZINC000006508928 570461593 /nfs/dbraw/zinc/46/15/93/570461593.db2.gz YZHLYZUMZPYSMV-UHFFFAOYSA-N 0 0 390.403 2.500 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000006420299 570479476 /nfs/dbraw/zinc/47/94/76/570479476.db2.gz JVWOHBMDRSVBAQ-SFHVURJKSA-N 0 0 383.400 2.274 50 30 GEEARN CN(C)S(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2)ccc1Cl ZINC000006635991 570510997 /nfs/dbraw/zinc/51/09/97/570510997.db2.gz YHPSFEDXMZKLEZ-UHFFFAOYSA-N 0 0 393.852 2.479 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccs1 ZINC000002834418 570519360 /nfs/dbraw/zinc/51/93/60/570519360.db2.gz IOCSHEKQAQNJCA-CYBMUJFWSA-N 0 0 377.425 2.311 50 30 GEEARN COC(=O)CN1/C(=C/c2ccc(OC)cc2)C(=O)c2ccccc2S1(=O)=O ZINC000005274936 570547878 /nfs/dbraw/zinc/54/78/78/570547878.db2.gz GYLMBNFCTDVBKE-LFIBNONCSA-N 0 0 387.413 2.096 50 30 GEEARN Cc1nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccco3)nn2c(=O)c1C ZINC000064814034 570552391 /nfs/dbraw/zinc/55/23/91/570552391.db2.gz OHLIMBPSCCLUTL-UHFFFAOYSA-N 0 0 388.387 2.346 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005324852 570553843 /nfs/dbraw/zinc/55/38/43/570553843.db2.gz LIYAUHWLYPEMEU-PCIQLIGQSA-N 0 0 396.490 2.063 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1 ZINC000006739833 570563037 /nfs/dbraw/zinc/56/30/37/570563037.db2.gz XOXROQXJVIKIPE-QGZVFWFLSA-N 0 0 398.371 2.174 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005377132 570569810 /nfs/dbraw/zinc/56/98/10/570569810.db2.gz WEKXTEOULOHBDB-BQLSZWSRSA-N 0 0 395.550 2.463 50 30 GEEARN COC(=O)[C@]1(OC)C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000005445658 570595192 /nfs/dbraw/zinc/59/51/92/570595192.db2.gz SFTIAGMWTXCJEP-OAQYLSRUSA-N 0 0 397.383 2.253 50 30 GEEARN CCOC(=O)C1=NN(c2ccccc2)C(=NNc2ccc3c(c2)OCO3)C1=O ZINC000005444383 570595241 /nfs/dbraw/zinc/59/52/41/570595241.db2.gz IWPVTRZFRDTEJL-UZYVYHOESA-N 0 0 380.360 2.149 50 30 GEEARN Cc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C ZINC000006830529 570629709 /nfs/dbraw/zinc/62/97/09/570629709.db2.gz QUGZQPSSNBXKJB-OAHLLOKOSA-N 0 0 393.534 2.149 50 30 GEEARN COc1ccc2nc(NC(N)=NS(=O)(=O)c3ccc(C)cc3)nc(C)c2c1 ZINC000004598683 570631697 /nfs/dbraw/zinc/63/16/97/570631697.db2.gz TUPJWTMIMJYOJT-UHFFFAOYSA-N 0 0 385.449 2.371 50 30 GEEARN N#Cc1cccc(OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 ZINC000006852036 570648565 /nfs/dbraw/zinc/64/85/65/570648565.db2.gz DIFTXUBMKJUKAR-HNNXBMFYSA-N 0 0 395.440 2.325 50 30 GEEARN COc1ccc(CCNc2c(C#N)c3c(c4nncn42)CN(C)CC3)cc1OC ZINC000013689731 570668696 /nfs/dbraw/zinc/66/86/96/570668696.db2.gz DJZREDYVBKIQCX-UHFFFAOYSA-N 0 0 392.463 2.261 50 30 GEEARN COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N ZINC000012421169 570672161 /nfs/dbraw/zinc/67/21/61/570672161.db2.gz JMVWEDVFOPAXMN-UHFFFAOYSA-N 0 0 390.465 2.446 50 30 GEEARN C[C@@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000036396507 570679967 /nfs/dbraw/zinc/67/99/67/570679967.db2.gz CRQRZBMLDRRJRH-OAHLLOKOSA-N 0 0 375.494 2.360 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)O1 ZINC000012746500 570708728 /nfs/dbraw/zinc/70/87/28/570708728.db2.gz OQHRQDCEEWCBNT-UHFFFAOYSA-N 0 0 386.452 2.047 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc([N+](=O)[O-])c1 ZINC000012788572 570713364 /nfs/dbraw/zinc/71/33/64/570713364.db2.gz QTJLKJCBSYFYQO-UHFFFAOYSA-N 0 0 388.405 2.318 50 30 GEEARN CN1C(=O)C(C(N)=NOCc2ccccc2C(F)(F)F)=C(N)C12CCCC2 ZINC000058377038 570729797 /nfs/dbraw/zinc/72/97/97/570729797.db2.gz BSEWAYRKJGVRRA-UHFFFAOYSA-N 0 0 382.386 2.492 50 30 GEEARN N#CC(=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S ZINC000013555237 570758370 /nfs/dbraw/zinc/75/83/70/570758370.db2.gz ZEKKGDYTYQNRFI-RCCKNPSSSA-N 0 0 385.474 2.016 50 30 GEEARN C=CCN1C(=O)CS/C1=N/S(=O)(=O)c1ccc(Br)cc1 ZINC000100972744 570782834 /nfs/dbraw/zinc/78/28/34/570782834.db2.gz QTASTYVIWJREBG-WYMLVPIESA-N 0 0 375.269 2.255 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000101152697 570814537 /nfs/dbraw/zinc/81/45/37/570814537.db2.gz YXDBJVMKRTZGHB-VZVUQDNOSA-N 0 0 378.856 2.347 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000101152755 570814936 /nfs/dbraw/zinc/81/49/36/570814936.db2.gz XIPNPNVPHSWEBS-VZVUQDNOSA-N 0 0 378.856 2.347 50 30 GEEARN N#CCCN(/N=C/c1cccc([N+](=O)[O-])c1)C1=NS(=O)(=O)c2ccccc21 ZINC000004681376 570828768 /nfs/dbraw/zinc/82/87/68/570828768.db2.gz SNCSYNBLBWNHMY-XDHOZWIPSA-N 0 0 383.389 2.293 50 30 GEEARN O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1nc[nH]n1 ZINC000033175304 570839982 /nfs/dbraw/zinc/83/99/82/570839982.db2.gz GMRMFTSOIOPUNX-NSHDSACASA-N 0 0 386.437 2.074 50 30 GEEARN O=S1(=O)C[C@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@@H]2C1 ZINC000334158002 570875882 /nfs/dbraw/zinc/87/58/82/570875882.db2.gz HONJJRHURIBJNQ-CXOKXKOESA-P 0 0 380.446 2.333 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)NC[C@H]2Cc3cccc(-c4ncccn4)c3O2)O1 ZINC000015071949 570877267 /nfs/dbraw/zinc/87/72/67/570877267.db2.gz KUUJGTIUNXIPAS-OAHLLOKOSA-N 0 0 379.416 2.215 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(F)cc2F)cc1 ZINC000032908558 570909533 /nfs/dbraw/zinc/90/95/33/570909533.db2.gz QFRQSIKXDSDQGD-UHFFFAOYSA-N 0 0 378.400 2.149 50 30 GEEARN CCc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1 ZINC000015934593 570909831 /nfs/dbraw/zinc/90/98/31/570909831.db2.gz VVUMIVZRVDHPLE-NHDPSOOVSA-N 0 0 384.461 2.001 50 30 GEEARN CNS(=O)(=O)c1ccc(NCCNc2cccc(F)c2C#N)c([N+](=O)[O-])c1 ZINC000032934479 570947005 /nfs/dbraw/zinc/94/70/05/570947005.db2.gz YKHSYCZPAHAQIU-UHFFFAOYSA-N 0 0 393.400 2.038 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccccn1 ZINC000002403556 570947581 /nfs/dbraw/zinc/94/75/81/570947581.db2.gz MEJSYILTANPNPI-UHFFFAOYSA-N 0 0 394.460 2.356 50 30 GEEARN CC(C)[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C ZINC000252457244 570959180 /nfs/dbraw/zinc/95/91/80/570959180.db2.gz QWAXOPIZKHXEOB-HZUJVAHNSA-N 0 0 387.480 2.427 50 30 GEEARN C=CCn1c(=O)c2nc(C(=O)N3CC[C@H](O)C3)cn2cc1-c1ccccc1Cl ZINC000072421786 570971593 /nfs/dbraw/zinc/97/15/93/570971593.db2.gz JMZDUNMJXNBAFI-ZDUSSCGKSA-N 0 0 398.850 2.209 50 30 GEEARN C=CCn1c(=O)c2nc(C(=O)NCc3ncc[nH]3)cn2cc1-c1cccs1 ZINC000072440594 570971880 /nfs/dbraw/zinc/97/18/80/570971880.db2.gz KARGYAWUBWULQX-UHFFFAOYSA-N 0 0 380.433 2.064 50 30 GEEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@@H]2c1cc(OC)c(O)c(OC)c1 ZINC000044921553 570984145 /nfs/dbraw/zinc/98/41/45/570984145.db2.gz HQZKWOOGKOSJHB-KRWDZBQOSA-N 0 0 399.403 2.415 50 30 GEEARN C[C@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000252523033 570987241 /nfs/dbraw/zinc/98/72/41/570987241.db2.gz BRGBEQWXVUCGMI-DEXNDLTESA-N 0 0 394.431 2.383 50 30 GEEARN CN(CC(=O)N(Cc1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012753753 571006579 /nfs/dbraw/zinc/00/65/79/571006579.db2.gz YWMMBOULUXZYNY-UHFFFAOYSA-N 0 0 383.473 2.370 50 30 GEEARN CCOC(=O)COc1c(I)cc(C=NO)cc1OC ZINC000252607640 571007512 /nfs/dbraw/zinc/00/75/12/571007512.db2.gz HDGWGEXUWBRAKC-UHFFFAOYSA-N 0 0 379.150 2.050 50 30 GEEARN O=S(=O)(c1ccc(Cl)c(NC2=NCCCS2)c1)N1CCOCC1 ZINC000008512834 642352617 /nfs/dbraw/zinc/35/26/17/642352617.db2.gz WKCDAWNCWDISAU-UHFFFAOYSA-N 0 0 375.903 2.075 50 30 GEEARN O=C(Nc1nc[nH]n1)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc32)C1 ZINC000095477671 643088771 /nfs/dbraw/zinc/08/87/71/643088771.db2.gz BGTGTHBFXQOBNA-ZETCQYMHSA-N 0 0 390.201 2.085 50 30 GEEARN CCNC(=S)NN=Cc1sc(N2CCOCC2)nc1-c1ccccc1 ZINC000254760316 645573201 /nfs/dbraw/zinc/57/32/01/645573201.db2.gz WIBBGPAMJZPZQN-UHFFFAOYSA-N 0 0 375.523 2.465 50 30 GEEARN Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N(C)CCN1CCOCC1 ZINC000594752041 652681154 /nfs/dbraw/zinc/68/11/54/652681154.db2.gz HQLKDYAMEVYTER-UHFFFAOYSA-N 0 0 379.507 2.034 50 30 GEEARN O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1nc[nH]n1 ZINC000033175306 230919362 /nfs/dbraw/zinc/91/93/62/230919362.db2.gz GMRMFTSOIOPUNX-LLVKDONJSA-N 0 0 386.437 2.074 50 30 GEEARN N#CCCN(CCN1CCOCC1)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000096971290 231002046 /nfs/dbraw/zinc/00/20/46/231002046.db2.gz KSIAAKBPEWSPLU-UHFFFAOYSA-N 0 0 385.295 2.480 50 30 GEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000206604991 231029450 /nfs/dbraw/zinc/02/94/50/231029450.db2.gz VZKKAIRXRSZPDX-MDWZMJQESA-N 0 0 383.477 2.155 50 30 GEEARN C=CCOC[C@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036159467 120304753 /nfs/dbraw/zinc/30/47/53/120304753.db2.gz UQUZPQXRKXSWNV-CQSZACIVSA-N 0 0 389.521 2.415 50 30 GEEARN CC(=O)Oc1c(Br)cc(/C=N/NC(N)=S)cc1Br ZINC000004503883 531516981 /nfs/dbraw/zinc/51/69/81/531516981.db2.gz PYICXDKDXNUAJV-LNKIKWGQSA-N 0 0 395.076 2.304 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005322301 531517961 /nfs/dbraw/zinc/51/79/61/531517961.db2.gz DRJLSAQNUJGWNJ-YVHOPFRJSA-N 0 0 384.498 2.469 50 30 GEEARN CC(C)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006658864 531529158 /nfs/dbraw/zinc/52/91/58/531529158.db2.gz KHNXSFWPUXFNJN-PFANNTFUSA-N 0 0 377.491 2.325 50 30 GEEARN N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N ZINC000007461102 531541048 /nfs/dbraw/zinc/54/10/48/531541048.db2.gz YFNUMUQPPAHDQG-UHFFFAOYSA-N 0 0 390.266 2.374 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000009452632 531551063 /nfs/dbraw/zinc/55/10/63/531551063.db2.gz XBQQZLCUZDSRLK-MDXPNVGLSA-N 0 0 380.491 2.015 50 30 GEEARN C=C(Cl)COC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(C)C ZINC000022988118 531593485 /nfs/dbraw/zinc/59/34/85/531593485.db2.gz DFVODBMBTXBSPN-HNNXBMFYSA-N 0 0 389.857 2.056 50 30 GEEARN CC1(C)CC(=O)C(=CN=c2[nH]c3ccc(S(N)(=O)=O)cc3s2)C(=O)C1 ZINC000044835316 531688943 /nfs/dbraw/zinc/68/89/43/531688943.db2.gz HCMGIVWZITZEPY-UHFFFAOYSA-N 0 0 379.463 2.198 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2cc(Br)cs2)C1 ZINC000225802648 532487554 /nfs/dbraw/zinc/48/75/54/532487554.db2.gz WGMGYZSWEAFBIB-SNVBAGLBSA-N 0 0 379.239 2.466 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(OCC)c(Cl)c2)CC1 ZINC000004511269 206227474 /nfs/dbraw/zinc/22/74/74/206227474.db2.gz VZXASKVVCLIFNF-UHFFFAOYSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000008271308 206243834 /nfs/dbraw/zinc/24/38/34/206243834.db2.gz JAFPNKDLNRCNIW-OAHLLOKOSA-N 0 0 386.477 2.025 50 30 GEEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)NCc1ccccc1 ZINC000007989041 206243938 /nfs/dbraw/zinc/24/39/38/206243938.db2.gz RVRXYJLXSZHDJL-QFIPXVFZSA-N 0 0 375.428 2.468 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O ZINC000008709886 206244027 /nfs/dbraw/zinc/24/40/27/206244027.db2.gz BZYGSWMVJFKULO-HNNXBMFYSA-N 0 0 392.463 2.430 50 30 GEEARN C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O ZINC000009013686 206245270 /nfs/dbraw/zinc/24/52/70/206245270.db2.gz KHUFBDBKIUXFJM-UZLBHIALSA-N 0 0 398.419 2.151 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(F)cc2)n(C)c1=O ZINC000008725102 206245303 /nfs/dbraw/zinc/24/53/03/206245303.db2.gz PBYRWHVJWITMLH-UHFFFAOYSA-N 0 0 396.426 2.008 50 30 GEEARN C=CCn1c([O-])c(CN2CC[NH+](Cc3ccccc3)CC2)c(C)c(C#N)c1=O ZINC000019359556 206251750 /nfs/dbraw/zinc/25/17/50/206251750.db2.gz YGNIBFAPOYPFEM-UHFFFAOYSA-N 0 0 378.476 2.238 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccccc4)n[nH]3)C2)cn1 ZINC000095993079 206299805 /nfs/dbraw/zinc/29/98/05/206299805.db2.gz ZIRZRJPEUMDGOH-OAHLLOKOSA-N 0 0 394.460 2.307 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000000655449 206313425 /nfs/dbraw/zinc/31/34/25/206313425.db2.gz NOWOUEHISHAHEY-ZDUSSCGKSA-N 0 0 382.376 2.172 50 30 GEEARN N#Cc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCC3)c1)OCO2 ZINC000001080107 206350784 /nfs/dbraw/zinc/35/07/84/206350784.db2.gz VXJNQAMWJKKEGS-UHFFFAOYSA-N 0 0 399.428 2.324 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001857473 206393786 /nfs/dbraw/zinc/39/37/86/206393786.db2.gz XHJVQLHQZBWZMR-HNNXBMFYSA-N 0 0 388.376 2.076 50 30 GEEARN N#Cc1ccccc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000003299752 206468838 /nfs/dbraw/zinc/46/88/38/206468838.db2.gz RWFOYWDVHURDIO-HNNXBMFYSA-N 0 0 383.429 2.406 50 30 GEEARN Cc1cc(C(F)(F)F)nn1CC(=O)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000004652269 206536827 /nfs/dbraw/zinc/53/68/27/206536827.db2.gz CRMJTOHHGRKXGU-NSHDSACASA-N 0 0 376.232 2.017 50 30 GEEARN COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000007247758 206706963 /nfs/dbraw/zinc/70/69/63/206706963.db2.gz BXJNWNHWKMALMO-UHFFFAOYSA-N 0 0 393.852 2.479 50 30 GEEARN N#Cc1ccc(OCCOC(=O)c2ccc3c(c2)nc2n(c3=O)CCC2)cc1 ZINC000014254099 207019286 /nfs/dbraw/zinc/01/92/86/207019286.db2.gz VQXYXNHEJXDBFN-UHFFFAOYSA-N 0 0 375.384 2.450 50 30 GEEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1 ZINC000014330157 207019448 /nfs/dbraw/zinc/01/94/48/207019448.db2.gz NWONFUUGUUJOKC-UHFFFAOYSA-N 0 0 399.476 2.177 50 30 GEEARN CCOC(=O)C1=C(COc2cccc(C#N)c2)NC(=O)N[C@@H]1c1cnn(CC)c1 ZINC000017080793 207084533 /nfs/dbraw/zinc/08/45/33/207084533.db2.gz HLTAEWDZIAJCCZ-GOSISDBHSA-N 0 0 395.419 2.025 50 30 GEEARN COCCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000022933596 207265854 /nfs/dbraw/zinc/26/58/54/207265854.db2.gz GFTWMIIMUXEMOQ-UHFFFAOYSA-N 0 0 392.503 2.105 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)C[C@H](NC(N)=O)c3ccccc3)CC2)cc1 ZINC000023990061 207283793 /nfs/dbraw/zinc/28/37/93/207283793.db2.gz HAIOCAFSFBRZFS-FQEVSTJZSA-N 0 0 391.475 2.002 50 30 GEEARN COC(=O)C1=C(C)C=C(N2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(C#N)cc1 ZINC000012402736 207305251 /nfs/dbraw/zinc/30/52/51/207305251.db2.gz JHENVWNARQZEPC-PMACEKPBSA-N 0 0 396.443 2.150 50 30 GEEARN N#Cc1ccccc1OCC(=O)N1CSC[C@@H]1C(=O)NCc1ccccc1 ZINC000030583536 207372118 /nfs/dbraw/zinc/37/21/18/207372118.db2.gz MVNJLCOMUNDUMG-QGZVFWFLSA-N 0 0 381.457 2.155 50 30 GEEARN C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000030939128 207377669 /nfs/dbraw/zinc/37/76/69/207377669.db2.gz NKTNQCXQDACIEG-MRXNPFEDSA-N 0 0 387.443 2.117 50 30 GEEARN CCOC(=O)c1sc(NC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c(C#N)c1C ZINC000072276905 207991768 /nfs/dbraw/zinc/99/17/68/207991768.db2.gz CSXQLSHTSATELO-LBPRGKRZSA-N 0 0 375.450 2.302 50 30 GEEARN N#Cc1ccccc1/C=C\C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000096930856 208329943 /nfs/dbraw/zinc/32/99/43/208329943.db2.gz GZZYTCYUXJDQPB-FPLPWBNLSA-N 0 0 387.486 2.166 50 30 GEEARN C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(OC)cc1 ZINC000002117508 208501652 /nfs/dbraw/zinc/50/16/52/208501652.db2.gz YDVFDQOCBDPSPV-GZTJUZNOSA-N 0 0 380.400 2.497 50 30 GEEARN CCn1c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2n(CC)c1=O ZINC000008391700 221039566 /nfs/dbraw/zinc/03/95/66/221039566.db2.gz YPZYDNOUBDAUIO-UHFFFAOYSA-N 0 0 393.447 2.132 50 30 GEEARN C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1cn2ccsc2n1 ZINC000091987078 136177467 /nfs/dbraw/zinc/17/74/67/136177467.db2.gz BMHYYXNYQBNITF-ZDUSSCGKSA-N 0 0 379.445 2.074 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(N)=O)cc1Cl ZINC000095944083 136182620 /nfs/dbraw/zinc/18/26/20/136182620.db2.gz OQASMLMXGPUWGQ-MRXNPFEDSA-N 0 0 375.837 2.207 50 30 GEEARN Cc1ccc(-c2nc(C(=O)NCCOCCS(N)(=O)=O)cs2)c(C)c1 ZINC000328591931 534205638 /nfs/dbraw/zinc/20/56/38/534205638.db2.gz DHOZDQOVJRYOEU-UHFFFAOYSA-N 0 0 383.495 2.037 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2C[C@H]2c2cccc(OCC)c2)c1 ZINC000095463191 518290297 /nfs/dbraw/zinc/29/02/97/518290297.db2.gz IMWSBRSGTGFEOG-PMACEKPBSA-N 0 0 398.484 2.283 50 30 GEEARN C#CCn1c2ccc(S(C)(=O)=O)cc2sc1=NC(=O)Cc1ccccc1 ZINC000100875486 518343594 /nfs/dbraw/zinc/34/35/94/518343594.db2.gz FFAHCFSKROAXSE-VXPUYCOJSA-N 0 0 384.482 2.410 50 30 GEEARN C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055196402 518592971 /nfs/dbraw/zinc/59/29/71/518592971.db2.gz VNNXSJWEUGNGEF-RQMBKDMJSA-N 0 0 385.508 2.324 50 30 GEEARN C=C(C)Cn1c(-c2cccc3ccccc32)nnc1N1CCO[C@@H](C(N)=O)C1 ZINC000241897298 518637678 /nfs/dbraw/zinc/63/76/78/518637678.db2.gz TXMKBGWDUMJBQZ-GOSISDBHSA-N 0 0 377.448 2.365 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 ZINC000055089915 518764659 /nfs/dbraw/zinc/76/46/59/518764659.db2.gz UFJWTWAKGZTPBB-KRWDZBQOSA-N 0 0 379.863 2.370 50 30 GEEARN C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(C)=O ZINC000036030357 518793694 /nfs/dbraw/zinc/79/36/94/518793694.db2.gz QFVASKMFRVDZCD-UHFFFAOYSA-N 0 0 391.493 2.038 50 30 GEEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)C1=O ZINC000058438713 518833834 /nfs/dbraw/zinc/83/38/34/518833834.db2.gz VMKWFTYYSHIAFI-LJQANCHMSA-N 0 0 391.427 2.177 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)NC[C@@H]3COc4ccccc4C3)cc2C1=O ZINC000032744645 518849707 /nfs/dbraw/zinc/84/97/07/518849707.db2.gz MBSCVYNLGBZMFT-CQSZACIVSA-N 0 0 376.412 2.450 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O ZINC000003525633 518851680 /nfs/dbraw/zinc/85/16/80/518851680.db2.gz HSDHWIOFGIRULT-UHFFFAOYSA-N 0 0 394.383 2.273 50 30 GEEARN C=CCNc1nc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cs1 ZINC000012766871 518964032 /nfs/dbraw/zinc/96/40/32/518964032.db2.gz AFXGVJVGSWLBBQ-MRXNPFEDSA-N 0 0 387.461 2.498 50 30 GEEARN C=CCn1c(C(=O)NCc2ccccn2)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561431 519166796 /nfs/dbraw/zinc/16/67/96/519166796.db2.gz QGZPNMLFTFAUQY-UHFFFAOYSA-N 0 0 398.488 2.403 50 30 GEEARN C=CCn1nc(C)c(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CC2)CC3)c1C ZINC000072164143 519288757 /nfs/dbraw/zinc/28/87/57/519288757.db2.gz XXGAWNBLHPILIF-UHFFFAOYSA-N 0 0 376.464 2.497 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000097968453 519572430 /nfs/dbraw/zinc/57/24/30/519572430.db2.gz LJWGUIXGRDYBRM-SMXHQDLGSA-N 0 0 395.550 2.400 50 30 GEEARN CC(C)CN(CCC#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000058434608 519715008 /nfs/dbraw/zinc/71/50/08/519715008.db2.gz BGOGAXZJESHBPF-UHFFFAOYSA-N 0 0 377.510 2.486 50 30 GEEARN CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102875336 520772569 /nfs/dbraw/zinc/77/25/69/520772569.db2.gz RHGZHRWCJXROPW-GROYHEBESA-N 0 0 387.388 2.452 50 30 GEEARN CCC(=O)N(c1nnc(SCC(=O)N(CCC#N)CCC#N)s1)C1CC1 ZINC000012820309 521090997 /nfs/dbraw/zinc/09/09/97/521090997.db2.gz GHNXKPAQQHBETD-UHFFFAOYSA-N 0 0 392.510 2.192 50 30 GEEARN COC(=O)/C(=N\Nc1ccccc1OC)Sc1nnnn1-c1ccccc1 ZINC000002209059 522740135 /nfs/dbraw/zinc/74/01/35/522740135.db2.gz XBEFUBZPVLJIAW-XDJHFCHBSA-N 0 0 384.421 2.362 50 30 GEEARN COCCCN1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000016839831 523276746 /nfs/dbraw/zinc/27/67/46/523276746.db2.gz JKPXQTHIKSURHW-QGZVFWFLSA-N 0 0 375.421 2.415 50 30 GEEARN COCCCN1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000016839829 523276761 /nfs/dbraw/zinc/27/67/61/523276761.db2.gz JKPXQTHIKSURHW-KRWDZBQOSA-N 0 0 375.421 2.415 50 30 GEEARN CCn1cc(CN=Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cn1 ZINC000020215365 523308928 /nfs/dbraw/zinc/30/89/28/523308928.db2.gz ONXPMHXEGDKJRW-NGYBGAFCSA-N 0 0 399.436 2.171 50 30 GEEARN COc1ccc(C(=O)N/C(C)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc1 ZINC000009183704 523617838 /nfs/dbraw/zinc/61/78/38/523617838.db2.gz RHVOZLTUMZDIJZ-ATVHPVEESA-N 0 0 386.429 2.174 50 30 GEEARN N#CCc1cccc(Br)c1OCC(=O)N1CCC2(CC1)OCCO2 ZINC000225824990 534726117 /nfs/dbraw/zinc/72/61/17/534726117.db2.gz VRUBIUWWWPHCPW-UHFFFAOYSA-N 0 0 395.253 2.259 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000017043064 523822244 /nfs/dbraw/zinc/82/22/44/523822244.db2.gz LIYAUHWLYPEMEU-WSUHQFPDSA-N 0 0 396.490 2.063 50 30 GEEARN Cc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=Cc2ccc(O)c(O)c2)C1=O ZINC000100331530 534821799 /nfs/dbraw/zinc/82/17/99/534821799.db2.gz BOYBVJUHNKREKR-PPAWOMOGSA-N 0 0 398.444 2.330 50 30 GEEARN CSCCCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](C#N)C2)c1 ZINC000095357785 525475947 /nfs/dbraw/zinc/47/59/47/525475947.db2.gz KQOOFBVHQNLGNI-CQSZACIVSA-N 0 0 381.523 2.094 50 30 GEEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccc(Cl)cc2)cc1 ZINC000005059593 525495056 /nfs/dbraw/zinc/49/50/56/525495056.db2.gz QLALUNPQZHRNGT-UHFFFAOYSA-N 0 0 395.868 2.133 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000011999301 525926393 /nfs/dbraw/zinc/92/63/93/525926393.db2.gz PJYWHNQHJCJITE-IEAPLQLESA-N 0 0 396.534 2.338 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005307324 525926522 /nfs/dbraw/zinc/92/65/22/525926522.db2.gz PJYWHNQHJCJITE-CSIMIJJJSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000019884970 525984190 /nfs/dbraw/zinc/98/41/90/525984190.db2.gz SQFUYPDVTNETHD-KRWDZBQOSA-N 0 0 386.404 2.092 50 30 GEEARN N#CCCN(C(=O)CCC(=O)N[C@H]1CCO[C@]2(CCOC2)C1)c1ccccc1 ZINC000095457951 526447457 /nfs/dbraw/zinc/44/74/57/526447457.db2.gz ZXCPZELCTOIEEJ-LAUBAEHRSA-N 0 0 385.464 2.168 50 30 GEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000013736093 526484511 /nfs/dbraw/zinc/48/45/11/526484511.db2.gz KALDICRPHVHIKC-KRWDZBQOSA-N 0 0 395.419 2.485 50 30 GEEARN N#CCn1c(CSc2nnnn2Cc2cccs2)nc2ccccc2c1=O ZINC000008232501 526488515 /nfs/dbraw/zinc/48/85/15/526488515.db2.gz JNQPZFIPBQMJPZ-UHFFFAOYSA-N 0 0 395.473 2.309 50 30 GEEARN C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000016227525 526527690 /nfs/dbraw/zinc/52/76/90/526527690.db2.gz FTKXQNUVKJJPDN-UHFFFAOYSA-N 0 0 390.461 2.201 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 ZINC000020228825 526833486 /nfs/dbraw/zinc/83/34/86/526833486.db2.gz MBYJFTPFDQFWPW-KRWDZBQOSA-N 0 0 399.472 2.054 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1 ZINC000009360545 526833748 /nfs/dbraw/zinc/83/37/48/526833748.db2.gz WZFZDNREJIQRFV-MRXNPFEDSA-N 0 0 391.420 2.474 50 30 GEEARN C=CCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004531378 527329368 /nfs/dbraw/zinc/32/93/68/527329368.db2.gz FPXVGQJZCRYPRI-DVBYBJGBSA-N 0 0 378.436 2.121 50 30 GEEARN O=[N+]([O-])c1cccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)c1 ZINC000032575664 527393099 /nfs/dbraw/zinc/39/30/99/527393099.db2.gz HEHUFRIOZNJIHL-GRSHGNNSSA-N 0 0 389.368 2.436 50 30 GEEARN O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1n[nH]c(Cc2cccc(F)c2)n1 ZINC000095464959 527468399 /nfs/dbraw/zinc/46/83/99/527468399.db2.gz DLZJTHNVXVPYFQ-UHFFFAOYSA-N 0 0 397.366 2.281 50 30 GEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc2c(c1)OCO2 ZINC000004635124 527628781 /nfs/dbraw/zinc/62/87/81/527628781.db2.gz VNKYYWXEQZHMKJ-CPSHHHPTSA-N 0 0 393.395 2.386 50 30 GEEARN C=CCn1c(=O)cc(O)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000013116030 570240788 /nfs/dbraw/zinc/24/07/88/570240788.db2.gz JVGCRTSUGRPDOR-UHFFFAOYSA-N 0 0 375.494 2.312 50 30 GEEARN CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccco2)n1N ZINC000011669549 570302964 /nfs/dbraw/zinc/30/29/64/570302964.db2.gz RXDXQPJPSINNAN-UHFFFAOYSA-N 0 0 390.450 2.236 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)Nc3cccc(-n4cnnn4)c3C)cc2C1=O ZINC000025048456 570304032 /nfs/dbraw/zinc/30/40/32/570304032.db2.gz NTTVPKUGEMJSDK-UHFFFAOYSA-N 0 0 388.387 2.005 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](OCCO)c1ccsc1 ZINC000575621786 570370502 /nfs/dbraw/zinc/37/05/02/570370502.db2.gz ULVZHZKDWIQVNP-HNNXBMFYSA-N 0 0 393.852 2.078 50 30 GEEARN COc1ccc(C(=O)Nc2c(C#N)cnn2-c2nc(C)cc(C)n2)cc1OC ZINC000004992931 570391014 /nfs/dbraw/zinc/39/10/14/570391014.db2.gz CDYPHNLUDIIIAS-UHFFFAOYSA-N 0 0 378.392 2.420 50 30 GEEARN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C#N)cc1 ZINC000010970997 570399820 /nfs/dbraw/zinc/39/98/20/570399820.db2.gz FGVAAUVZNMUUKR-AWEZNQCLSA-N 0 0 376.416 2.394 50 30 GEEARN CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012981049 570406206 /nfs/dbraw/zinc/40/62/06/570406206.db2.gz VOEQUJIFLRZKGR-UHFFFAOYSA-N 0 0 387.505 2.264 50 30 GEEARN Cn1cc(CC(=O)NCC#CCOc2ccccc2C(N)=O)c2ccccc21 ZINC000090743695 570414511 /nfs/dbraw/zinc/41/45/11/570414511.db2.gz UDMTZUXWYKBJDA-UHFFFAOYSA-N 0 0 375.428 2.018 50 30 GEEARN COC(=O)c1cc(OCC(=O)NC2(C#N)CCCCCC2)cc(C(=O)OC)c1 ZINC000013018623 570419021 /nfs/dbraw/zinc/41/90/21/570419021.db2.gz WNDMEODLLGESML-UHFFFAOYSA-N 0 0 388.420 2.371 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000005156086 570433711 /nfs/dbraw/zinc/43/37/11/570433711.db2.gz UUVNNQNWWCJGFJ-UTBUBNTNSA-N 0 0 389.296 2.070 50 30 GEEARN COC(=O)[C@@H](CCS)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000005344977 570434668 /nfs/dbraw/zinc/43/46/68/570434668.db2.gz ZYTZACKMGIZJJN-CABCVRRESA-N 0 0 396.509 2.100 50 30 GEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc21 ZINC000001889134 570438910 /nfs/dbraw/zinc/43/89/10/570438910.db2.gz JRQGMVNWWMCMJC-MSUUIHNZSA-N 0 0 393.355 2.258 50 30 GEEARN CCOC(=O)c1ccc(/N=C2\NC(=O)CS2)c(I)c1 ZINC000005564700 570446402 /nfs/dbraw/zinc/44/64/02/570446402.db2.gz HSLUHBFYTYXORP-UHFFFAOYSA-N 0 0 390.202 2.318 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000006420296 570479565 /nfs/dbraw/zinc/47/95/65/570479565.db2.gz JVWOHBMDRSVBAQ-GOSISDBHSA-N 0 0 383.400 2.274 50 30 GEEARN COc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000005175454 570493397 /nfs/dbraw/zinc/49/33/97/570493397.db2.gz GGWIBZPXAZOTKK-OAHLLOKOSA-N 0 0 397.431 2.281 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 ZINC000008215753 570524523 /nfs/dbraw/zinc/52/45/23/570524523.db2.gz VLGXASJSEWCZCN-MRXNPFEDSA-N 0 0 380.444 2.286 50 30 GEEARN Cc1ccc(NC(=O)C[C@@H]2C(=O)N3CCNC3=C2C(=O)c2ccccc2)cc1 ZINC000006936074 570534650 /nfs/dbraw/zinc/53/46/50/570534650.db2.gz KRGKUSGRTISTKY-KRWDZBQOSA-N 0 0 375.428 2.480 50 30 GEEARN N#Cc1ccccc1NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022805134 570550430 /nfs/dbraw/zinc/55/04/30/570550430.db2.gz ZHHZPYUYIADNQX-UHFFFAOYSA-N 0 0 376.460 2.249 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005323886 570553351 /nfs/dbraw/zinc/55/33/51/570553351.db2.gz LJWGUIXGRDYBRM-MKRGEVTBSA-N 0 0 395.550 2.400 50 30 GEEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1ccccc1NC2=O ZINC000004326723 570572116 /nfs/dbraw/zinc/57/21/16/570572116.db2.gz ACHYNZGQYRJFBC-NRFANRHFSA-N 0 0 382.416 2.427 50 30 GEEARN Cc1c(NC(=O)COC(=O)c2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C ZINC000003474599 570609489 /nfs/dbraw/zinc/60/94/89/570609489.db2.gz LKOZHKWJTUHAMQ-UHFFFAOYSA-N 0 0 390.399 2.152 50 30 GEEARN CCN(CC)C(=O)CN1c2ccccc2/C(=N/OC(=O)c2ccccc2)C1=O ZINC000045221813 570646783 /nfs/dbraw/zinc/64/67/83/570646783.db2.gz UGSYZZDXBDSZLU-QOCHGBHMSA-N 0 0 379.416 2.463 50 30 GEEARN C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000015079365 570725180 /nfs/dbraw/zinc/72/51/80/570725180.db2.gz SQRDKKNMVWUHIU-QGZVFWFLSA-N 0 0 393.409 2.044 50 30 GEEARN O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1nnc(C(F)(F)F)s1 ZINC000016576774 570735172 /nfs/dbraw/zinc/73/51/72/570735172.db2.gz KOMGPDRBWVHXTE-UHFFFAOYSA-N 0 0 389.359 2.196 50 30 GEEARN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 ZINC000012982932 570736787 /nfs/dbraw/zinc/73/67/87/570736787.db2.gz GSXZPXGVXFVJPL-HXUWFJFHSA-N 0 0 394.450 2.355 50 30 GEEARN COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 ZINC000007385013 570835537 /nfs/dbraw/zinc/83/55/37/570835537.db2.gz MAWWDTCJWRNZAN-GOSISDBHSA-N 0 0 396.447 2.113 50 30 GEEARN COc1cc(C#N)ccc1OCc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000007470615 570847147 /nfs/dbraw/zinc/84/71/47/570847147.db2.gz GUAYLLZMZDXILQ-UHFFFAOYSA-N 0 0 388.445 2.167 50 30 GEEARN CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCOC[C@H]2OCc2ccccn2)cc1 ZINC000222595304 570854495 /nfs/dbraw/zinc/85/44/95/570854495.db2.gz QJMZBJINBWDSTI-NHCUHLMSSA-N 0 0 394.471 2.308 50 30 GEEARN N#C[C@@H]1CC[C@H](NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1 ZINC000170598041 570856053 /nfs/dbraw/zinc/85/60/53/570856053.db2.gz CKNQLCZQEHOZAE-OCCSQVGLSA-N 0 0 380.425 2.486 50 30 GEEARN N#C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1 ZINC000170598040 570856074 /nfs/dbraw/zinc/85/60/74/570856074.db2.gz CKNQLCZQEHOZAE-TZMCWYRMSA-N 0 0 380.425 2.486 50 30 GEEARN CCOC(CNS(=O)(=O)c1ccc(C#N)cc1F)(OCC)c1ccccn1 ZINC000170603655 570862515 /nfs/dbraw/zinc/86/25/15/570862515.db2.gz YSOPMOVLRKQFFI-UHFFFAOYSA-N 0 0 393.440 2.297 50 30 GEEARN COC(=O)[C@H](CS(=O)(=O)N(CCC#N)Cc1ccccn1)c1ccccc1 ZINC000170603725 570862639 /nfs/dbraw/zinc/86/26/39/570862639.db2.gz ZSKRZNCUKXNOHX-GOSISDBHSA-N 0 0 387.461 2.084 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)Cc3ccc4c(c3)OCCO4)CC2)cc1 ZINC000012567893 570871619 /nfs/dbraw/zinc/87/16/19/570871619.db2.gz ZJPVXPUBMFDZDI-UHFFFAOYSA-N 0 0 377.444 2.216 50 30 GEEARN C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000024509355 570886198 /nfs/dbraw/zinc/88/61/98/570886198.db2.gz HOVHEPJEYHGXDJ-KRWDZBQOSA-N 0 0 390.371 2.304 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000104237927 570898562 /nfs/dbraw/zinc/89/85/62/570898562.db2.gz CUOMRBOBLCFUKD-WOOAAIBNSA-N 0 0 396.443 2.342 50 30 GEEARN COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)NC1CC1 ZINC000007597294 570963523 /nfs/dbraw/zinc/96/35/23/570963523.db2.gz SLZREPNELDYCHQ-UHFFFAOYSA-N 0 0 386.429 2.365 50 30 GEEARN C=CCN(C(=O)c1cc(CN2CCCC2)c(CC)o1)[C@H]1CCS(=O)(=O)C1 ZINC000063884869 570997931 /nfs/dbraw/zinc/99/79/31/570997931.db2.gz FRDIBXWYWYKBSS-INIZCTEOSA-N 0 0 380.510 2.253 50 30 GEEARN CNS(=O)(=O)c1ccc(CCC(=O)OCc2cc(C#N)ccc2F)cc1 ZINC000011522598 571093648 /nfs/dbraw/zinc/09/36/48/571093648.db2.gz NZGZRUWFNPIHIE-UHFFFAOYSA-N 0 0 376.409 2.281 50 30 GEEARN O=C(CC1S/C(=N\C[C@H]2CCCO2)NC1=O)NCc1ccc(Cl)cc1 ZINC000008513840 642352703 /nfs/dbraw/zinc/35/27/03/642352703.db2.gz JIFUZRQIIZAZFB-KGLIPLIRSA-N 0 0 381.885 2.113 50 30 GEEARN Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)o1 ZINC000227154621 645392457 /nfs/dbraw/zinc/39/24/57/645392457.db2.gz GMQVXQLVTHOQSX-UHFFFAOYSA-N 0 0 380.857 2.327 50 30 GEEARN C=CCNc1nnc(SCC(=O)NC(=O)NCCc2cccs2)s1 ZINC000009156243 531550959 /nfs/dbraw/zinc/55/09/59/531550959.db2.gz DYCOERIXEIGMCZ-UHFFFAOYSA-N 0 0 383.524 2.358 50 30 GEEARN C[C@]1(C(=O)NCC#Cc2cccc(NS(C)(=O)=O)c2)CC1(Cl)Cl ZINC000048331795 531730968 /nfs/dbraw/zinc/73/09/68/531730968.db2.gz MVDQWLDNWPCFAS-CQSZACIVSA-N 0 0 375.277 2.110 50 30 GEEARN O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)NO ZINC000077099355 531918179 /nfs/dbraw/zinc/91/81/79/531918179.db2.gz YDRBQAOHXMWERW-UHFFFAOYSA-N 0 0 378.357 2.407 50 30 GEEARN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@@H]2N2CCCCC2)C(=O)O1 ZINC000198711063 532481526 /nfs/dbraw/zinc/48/15/26/532481526.db2.gz WLFUMCJXRQNARP-WDEREUQCSA-N 0 0 386.242 2.398 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OCC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000004908842 206229097 /nfs/dbraw/zinc/22/90/97/206229097.db2.gz COPILRVWRJGMFN-OXFYSEKESA-N 0 0 388.420 2.004 50 30 GEEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1sccc1C ZINC000004291694 206227627 /nfs/dbraw/zinc/22/76/27/206227627.db2.gz IJSOQVHIJDNCOL-CYBMUJFWSA-N 0 0 387.461 2.015 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000004908858 206228624 /nfs/dbraw/zinc/22/86/24/206228624.db2.gz COPILRVWRJGMFN-KNBMTAEXSA-N 0 0 388.420 2.004 50 30 GEEARN C=C(C)C(=O)Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2 ZINC000005119028 206228868 /nfs/dbraw/zinc/22/88/68/206228868.db2.gz MXVOWYCHVQDWPO-UHFFFAOYSA-N 0 0 395.452 2.039 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O ZINC000008657260 206244213 /nfs/dbraw/zinc/24/42/13/206244213.db2.gz IMFFOJLIMSMFSA-CQSZACIVSA-N 0 0 395.463 2.269 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccccc2OC)n(C)c1=O ZINC000008626327 206244811 /nfs/dbraw/zinc/24/48/11/206244811.db2.gz FGSBZHAGCOZKAS-UHFFFAOYSA-N 0 0 379.420 2.032 50 30 GEEARN C=CCSc1ccccc1NC(=O)Cn1cc(Br)c(=O)[nH]c1=O ZINC000010036938 206245462 /nfs/dbraw/zinc/24/54/62/206245462.db2.gz WMLVZWLDMUEAOS-UHFFFAOYSA-N 0 0 396.266 2.216 50 30 GEEARN C=CCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccsc2c1=O ZINC000008944730 206245958 /nfs/dbraw/zinc/24/59/58/206245958.db2.gz AWFUGZFXZIQEJP-UHFFFAOYSA-N 0 0 380.495 2.360 50 30 GEEARN C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CC ZINC000027063480 206253333 /nfs/dbraw/zinc/25/33/33/206253333.db2.gz NFQIUUWGOMVOTD-UHFFFAOYSA-N 0 0 392.525 2.322 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2C(=O)OC(C)(C)C)c1 ZINC000079016097 206287854 /nfs/dbraw/zinc/28/78/54/206287854.db2.gz AHKGRIFWBOOVPE-MRXNPFEDSA-N 0 0 394.493 2.097 50 30 GEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)Cc3ccc4c(c3)OCO4)sc2C1 ZINC000009521523 206331319 /nfs/dbraw/zinc/33/13/19/206331319.db2.gz JCRCLCGELHYYJZ-UHFFFAOYSA-N 0 0 383.429 2.434 50 30 GEEARN CCOc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000951787 206337344 /nfs/dbraw/zinc/33/73/44/206337344.db2.gz QNPPHTAHFQCILK-OAHLLOKOSA-N 0 0 397.431 2.368 50 30 GEEARN CCOC(=O)CN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000001142971 206358087 /nfs/dbraw/zinc/35/80/87/206358087.db2.gz KAOVHNJFYJYGKC-GNNUASRNSA-N 0 0 379.412 2.457 50 30 GEEARN CCOC(=O)c1sc2ncn(/N=C/c3ccc([N+](=O)[O-])o3)c(=O)c2c1C ZINC000001746265 206392004 /nfs/dbraw/zinc/39/20/04/206392004.db2.gz RHKAOOYANQNTPZ-UBKPWBPPSA-N 0 0 376.350 2.327 50 30 GEEARN N#Cc1cccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)c1 ZINC000003428704 206478863 /nfs/dbraw/zinc/47/88/63/206478863.db2.gz PAYWYIIZASLCLH-UHFFFAOYSA-N 0 0 389.415 2.356 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccsc1 ZINC000003646255 206490586 /nfs/dbraw/zinc/49/05/86/206490586.db2.gz OCEUPTVKHFYQGB-CYBMUJFWSA-N 0 0 377.425 2.311 50 30 GEEARN N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000004676739 206540288 /nfs/dbraw/zinc/54/02/88/206540288.db2.gz AJSXUPXGXSSWNQ-UHFFFAOYSA-N 0 0 396.422 2.001 50 30 GEEARN CCOc1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1 ZINC000005673645 206624008 /nfs/dbraw/zinc/62/40/08/206624008.db2.gz PXZXQJUDRCVXQG-MRXNPFEDSA-N 0 0 381.432 2.047 50 30 GEEARN CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(C)N1 ZINC000007716588 206721520 /nfs/dbraw/zinc/72/15/20/206721520.db2.gz BGYUDJQNVXTGRP-RTBURBONSA-N 0 0 385.427 2.103 50 30 GEEARN CCCCCCCn1c(S[C@@H](C)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426349 206751936 /nfs/dbraw/zinc/75/19/36/206751936.db2.gz GXIWWWSSCSOFAD-LBPRGKRZSA-N 0 0 396.513 2.437 50 30 GEEARN N#Cc1ccsc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009614234 206794276 /nfs/dbraw/zinc/79/42/76/206794276.db2.gz XNQJIMXCZIZSCU-UHFFFAOYSA-N 0 0 390.490 2.455 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000014163228 207011944 /nfs/dbraw/zinc/01/19/44/207011944.db2.gz ZLUKKGCDVHXGPL-UHFFFAOYSA-N 0 0 379.445 2.012 50 30 GEEARN N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 ZINC000014829184 207030284 /nfs/dbraw/zinc/03/02/84/207030284.db2.gz ULCYXIGJMXWTQH-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN COc1cc2c(cc1OC)CN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)CC2 ZINC000015725149 207056490 /nfs/dbraw/zinc/05/64/90/207056490.db2.gz VQVFRWKRLKLQJV-UHFFFAOYSA-N 0 0 395.459 2.398 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2cc(Cl)ccc2Cl)c1 ZINC000015544271 207052483 /nfs/dbraw/zinc/05/24/83/207052483.db2.gz MKIJWMCVMXKEGV-CYBMUJFWSA-N 0 0 397.214 2.253 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1 ZINC000015894539 207068186 /nfs/dbraw/zinc/06/81/86/207068186.db2.gz SOSRZSUIANZWSB-WWTZIWLLSA-N 0 0 388.873 2.491 50 30 GEEARN O=[N+]([O-])c1ccc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019325500 207115456 /nfs/dbraw/zinc/11/54/56/207115456.db2.gz DKFFGARAMRDSAH-NJMQAVEDSA-N 0 0 390.447 2.224 50 30 GEEARN CCOC(=O)c1sc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)nc1C ZINC000020007975 207172985 /nfs/dbraw/zinc/17/29/85/207172985.db2.gz KXOYGSRKPCWYHF-UHFFFAOYSA-N 0 0 388.449 2.376 50 30 GEEARN CCOC(=O)C(C)(Sc1nc(N)c(C#N)c(SC)c1C#N)C(=O)OCC ZINC000020458721 207194626 /nfs/dbraw/zinc/19/46/26/207194626.db2.gz QHNBTZSGXOPUDV-UHFFFAOYSA-N 0 0 394.478 2.106 50 30 GEEARN N#Cc1ccc(OC[C@@H](O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022912799 207263071 /nfs/dbraw/zinc/26/30/71/207263071.db2.gz AJLKFRCXOCHGSX-NRFANRHFSA-N 0 0 393.487 2.051 50 30 GEEARN N#Cc1cc(C#N)c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nc1N ZINC000025607111 207304454 /nfs/dbraw/zinc/30/44/54/207304454.db2.gz VYFRUAKUHIATLM-UHFFFAOYSA-N 0 0 381.417 2.299 50 30 GEEARN C[C@H](CNS(=O)(=O)c1cccc(C#N)c1)N1CCN(c2ccccc2)CC1 ZINC000032440619 207394694 /nfs/dbraw/zinc/39/46/94/207394694.db2.gz DZHQHEIGMVEAJI-QGZVFWFLSA-N 0 0 384.505 2.047 50 30 GEEARN N#Cc1cccc(COc2cccc(NC(=O)C(=O)NCc3cc[nH]n3)c2)c1 ZINC000058265745 207774118 /nfs/dbraw/zinc/77/41/18/207774118.db2.gz ALZLRVDYEHZQDW-UHFFFAOYSA-N 0 0 375.388 2.115 50 30 GEEARN N#Cc1ccsc1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1 ZINC000067880818 207913799 /nfs/dbraw/zinc/91/37/99/207913799.db2.gz MRMUMJAUMDSTJB-UHFFFAOYSA-N 0 0 375.475 2.102 50 30 GEEARN CCOC(=O)c1sc(N=NC(C(C)=O)C(=O)OCC)c(C(=O)OCC)c1C ZINC000100844910 208383402 /nfs/dbraw/zinc/38/34/02/208383402.db2.gz JEDDHRLLATYMHE-LDADJPATSA-N 0 0 398.437 2.330 50 30 GEEARN COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000001889132 208499159 /nfs/dbraw/zinc/49/91/59/208499159.db2.gz ZVPYUTKWGVZZRX-MSUUIHNZSA-N 0 0 393.355 2.258 50 30 GEEARN C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005350281 208669490 /nfs/dbraw/zinc/66/94/90/208669490.db2.gz YIWIZSFQSPUNOM-OAQYLSRUSA-N 0 0 392.503 2.275 50 30 GEEARN Cc1nn(CC(=O)Nc2cccc(C#N)c2)c(C)c1S(=O)(=O)NC(C)(C)C ZINC000008718200 208698779 /nfs/dbraw/zinc/69/87/79/208698779.db2.gz DNVNHKQCNDQSOU-UHFFFAOYSA-N 0 0 389.481 2.087 50 30 GEEARN COc1ccc(S(=O)(=O)C2CN(C(=O)CCc3ccc(C#N)cc3)C2)cc1 ZINC000096377974 209014278 /nfs/dbraw/zinc/01/42/78/209014278.db2.gz TVLOZQSHDAEKCA-UHFFFAOYSA-N 0 0 384.457 2.184 50 30 GEEARN Cc1ccc(C#N)c(N2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)n1 ZINC000067773513 136165037 /nfs/dbraw/zinc/16/50/37/136165037.db2.gz HQNCWHQYNBHFPS-QGZVFWFLSA-N 0 0 379.468 2.367 50 30 GEEARN Cc1ccc(C#N)c(N2CCC[C@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)n1 ZINC000091550829 136176677 /nfs/dbraw/zinc/17/66/77/136176677.db2.gz YLBHJHGDICZWCC-OAQYLSRUSA-N 0 0 378.480 2.437 50 30 GEEARN COc1ccccc1OCC(=O)NC[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095509563 136180575 /nfs/dbraw/zinc/18/05/75/136180575.db2.gz HYTHMPQJPKACPB-INIZCTEOSA-N 0 0 380.448 2.373 50 30 GEEARN C/C(=N/NC(N)=S)C(=S)Nc1ccc(I)cc1 ZINC000068572209 518450916 /nfs/dbraw/zinc/45/09/16/518450916.db2.gz HNGXFQWLQDXMFV-NSIKDUERSA-N 0 0 378.264 2.240 50 30 GEEARN C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CCO)c1 ZINC000095379058 518597226 /nfs/dbraw/zinc/59/72/26/518597226.db2.gz ZFIBRKKTMKHDEJ-QGZVFWFLSA-N 0 0 380.510 2.260 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000014953902 519074142 /nfs/dbraw/zinc/07/41/42/519074142.db2.gz ZMMHLIZZUWFOIG-GOSISDBHSA-N 0 0 384.448 2.295 50 30 GEEARN C=CCn1c(=O)c(N2CCC(NC(=O)NC3CCCC3)CC2)nc2cccnc21 ZINC000035527765 519151834 /nfs/dbraw/zinc/15/18/34/519151834.db2.gz ABDQQTYSYXNHQV-UHFFFAOYSA-N 0 0 396.495 2.188 50 30 GEEARN C=CCn1c(Oc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000012393580 519198056 /nfs/dbraw/zinc/19/80/56/519198056.db2.gz KXJYDSGMCYCDPP-UHFFFAOYSA-N 0 0 391.225 2.175 50 30 GEEARN C=CCn1c(S[C@H](C)C(=O)N2CCOCC2)nnc1-c1ccccc1OC ZINC000009501972 519255258 /nfs/dbraw/zinc/25/52/58/519255258.db2.gz XLJVZWPBUTXHKA-CQSZACIVSA-N 0 0 388.493 2.479 50 30 GEEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NC2CCCC2)c1=N ZINC000100627544 519272143 /nfs/dbraw/zinc/27/21/43/519272143.db2.gz SAUINVXITJYJON-UHFFFAOYSA-N 0 0 377.448 2.295 50 30 GEEARN CC(NCCN1CCN(C(=O)OC(C)(C)C)CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000100010003 520173072 /nfs/dbraw/zinc/17/30/72/520173072.db2.gz RANAYKAWRDHKJY-UHFFFAOYSA-N 0 0 393.528 2.361 50 30 GEEARN CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C ZINC000009158782 521380860 /nfs/dbraw/zinc/38/08/60/521380860.db2.gz JWQLOALITYJBBB-UHFFFAOYSA-N 0 0 375.425 2.308 50 30 GEEARN CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@](C)(C#N)C(C)C)C2=O)cc1 ZINC000007126766 521416872 /nfs/dbraw/zinc/41/68/72/521416872.db2.gz GEWAREBGAXCMSL-LEWJYISDSA-N 0 0 384.480 2.461 50 30 GEEARN CNC(=O)c1nnn(/N=C\c2ccc([N+](=O)[O-])cc2)c1OCc1ccccc1 ZINC000033338129 521928550 /nfs/dbraw/zinc/92/85/50/521928550.db2.gz HECYNWIQGVZFLB-JAIQZWGSSA-N 0 0 380.364 2.007 50 30 GEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000101302449 522715565 /nfs/dbraw/zinc/71/55/65/522715565.db2.gz YDUZXWHRARSSFP-YTRIFDNDSA-N 0 0 382.507 2.058 50 30 GEEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc(OC)c1OC ZINC000020085972 522957791 /nfs/dbraw/zinc/95/77/91/522957791.db2.gz IHOGXEARRCLXDK-INIZCTEOSA-N 0 0 385.424 2.357 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000032654948 524033492 /nfs/dbraw/zinc/03/34/92/524033492.db2.gz YYCRPRWJXSWADQ-RLKVQFJASA-N 0 0 397.519 2.190 50 30 GEEARN CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009359368 524034740 /nfs/dbraw/zinc/03/47/40/524034740.db2.gz RJBRSHABYABIHI-GOSISDBHSA-N 0 0 385.416 2.429 50 30 GEEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3cccs3)c2O)cc1 ZINC000004679460 524391461 /nfs/dbraw/zinc/39/14/61/524391461.db2.gz LUXXRJGXTYKRCB-LEBHLANCSA-N 0 0 388.474 2.471 50 30 GEEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CN(C)c2ncccn2)c1 ZINC000023173703 524408043 /nfs/dbraw/zinc/40/80/43/524408043.db2.gz OJQJWSFWQIPLHU-UHFFFAOYSA-N 0 0 381.436 2.020 50 30 GEEARN Cc1cc(C)nc(N=C(NC(=O)Cc2ccccc2)N2CCC(C(N)=O)CC2)n1 ZINC000004438401 524575121 /nfs/dbraw/zinc/57/51/21/524575121.db2.gz CKRLNAXOZDYOJJ-UHFFFAOYSA-N 0 0 394.479 2.477 50 30 GEEARN Cc1cc(C)nc(NC(NC[C@H]2CCCO2)=[NH+]C(=S)[N-]C2CCCC2)n1 ZINC000018172780 524576461 /nfs/dbraw/zinc/57/64/61/524576461.db2.gz GSMGAWJZJLZTCA-OAHLLOKOSA-N 0 0 376.530 2.447 50 30 GEEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2c[nH]c3ccccc23)cc1F ZINC000022625278 524996466 /nfs/dbraw/zinc/99/64/66/524996466.db2.gz WIYXCHBOICNBJZ-UHFFFAOYSA-N 0 0 390.440 2.151 50 30 GEEARN Cc1cc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)n(CCC#N)n1 ZINC000058228177 525129424 /nfs/dbraw/zinc/12/94/24/525129424.db2.gz ODZJBLVCNPAHMC-UHFFFAOYSA-N 0 0 376.424 2.208 50 30 GEEARN Cn1ncc2c1ncn(CCC(=O)Nc1ccccc1SCCC#N)c2=O ZINC000095953513 534838634 /nfs/dbraw/zinc/83/86/34/534838634.db2.gz AWVQYMMLHCXFLK-UHFFFAOYSA-N 0 0 382.449 2.165 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1OC ZINC000104078334 525383626 /nfs/dbraw/zinc/38/36/26/525383626.db2.gz MVEDUOLLQUIYAL-GHNGSUTGSA-N 0 0 383.400 2.118 50 30 GEEARN Cc1ccc(S(=O)(=O)Oc2ccc(C=NNc3nc(O)cs3)cc2)cc1 ZINC000004589937 525626509 /nfs/dbraw/zinc/62/65/09/525626509.db2.gz OVDYSETYMAUYRV-VCHYOVAHSA-N 0 0 389.458 2.316 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000013131077 525984144 /nfs/dbraw/zinc/98/41/44/525984144.db2.gz CHYAWOBIEIQERL-IBGZPJMESA-N 0 0 396.443 2.499 50 30 GEEARN O[C@H](CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1)CN1CCOCC1 ZINC000020223849 526284389 /nfs/dbraw/zinc/28/43/89/526284389.db2.gz ONBKQGRWQDGDHL-CSLHCHJMSA-N 0 0 387.263 2.378 50 30 GEEARN O=C(ON=c1nc2[nH]onc-2nc1NOC(=O)c1ccccc1)c1ccccc1 ZINC000017293313 526432912 /nfs/dbraw/zinc/43/29/12/526432912.db2.gz PLKXSOUCOFLNSI-UHFFFAOYSA-N 0 0 392.331 2.381 50 30 GEEARN O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)N1CCOCC1 ZINC000015018852 526946905 /nfs/dbraw/zinc/94/69/05/526946905.db2.gz VIEVXVJRPWNADJ-KGENOOAVSA-N 0 0 398.488 2.245 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCCOc2c(C)cccc2C)c1 ZINC000016558343 527060152 /nfs/dbraw/zinc/06/01/52/527060152.db2.gz PJOKVZNLUWYDTR-UHFFFAOYSA-N 0 0 387.457 2.451 50 30 GEEARN Cn1c2nc(SCCCCC#N)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000006664486 527123001 /nfs/dbraw/zinc/12/30/01/527123001.db2.gz RPPGQNQYHBWFQF-UHFFFAOYSA-N 0 0 383.477 2.268 50 30 GEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCN1CCCC1=O ZINC000013569390 527136405 /nfs/dbraw/zinc/13/64/05/527136405.db2.gz JAZRPLQKRDSSTQ-UHFFFAOYSA-N 0 0 382.489 2.335 50 30 GEEARN C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)NC(=O)NC ZINC000003433166 527325651 /nfs/dbraw/zinc/32/56/51/527325651.db2.gz CPHKFJOHMXRSFU-NSHDSACASA-N 0 0 393.444 2.118 50 30 GEEARN COCCOc1cc([N+](=O)[O-])c(C(=O)NCC#Cc2ccccc2)cc1OC ZINC000012912819 570239851 /nfs/dbraw/zinc/23/98/51/570239851.db2.gz UIUVMHGHFUPIGC-UHFFFAOYSA-N 0 0 384.388 2.410 50 30 GEEARN CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccco2)[nH]1)c1ccc(N)cc1 ZINC000020157456 570245246 /nfs/dbraw/zinc/24/52/46/570245246.db2.gz RALDNMZQZAQAIL-NHDPSOOVSA-N 0 0 385.453 2.225 50 30 GEEARN C=CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCCOC)=C1C ZINC000020569070 570283530 /nfs/dbraw/zinc/28/35/30/570283530.db2.gz LBONYFGZOAMREQ-NRFANRHFSA-N 0 0 395.415 2.015 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)CCCNC(=O)c3cccs3)CC2)cc1 ZINC000012892170 570286144 /nfs/dbraw/zinc/28/61/44/570286144.db2.gz ZMNPOAZZUUNBOL-UHFFFAOYSA-N 0 0 396.516 2.474 50 30 GEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)NCCNC(=O)c1ccc(C)c(F)c1 ZINC000012906526 570290218 /nfs/dbraw/zinc/29/02/18/570290218.db2.gz AYBXAFQAEMFSIH-UHFFFAOYSA-N 0 0 399.470 2.340 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1C(=O)NC1CC1 ZINC000012910741 570290821 /nfs/dbraw/zinc/29/08/21/570290821.db2.gz PAMCJYLOLKJDQR-UHFFFAOYSA-N 0 0 378.432 2.327 50 30 GEEARN CC1(C)Cc2c(C#N)c(OCC(=O)N3CCOCC3)nc(-c3ccco3)c2CO1 ZINC000012323386 570314243 /nfs/dbraw/zinc/31/42/43/570314243.db2.gz WNZJVVHPFJNXAR-UHFFFAOYSA-N 0 0 397.431 2.302 50 30 GEEARN Cc1cc(O)c(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1C ZINC000023408562 570322847 /nfs/dbraw/zinc/32/28/47/570322847.db2.gz SQLWEGMRJFRJBB-UHFFFAOYSA-N 0 0 385.489 2.387 50 30 GEEARN Cn1nc(C(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)c2ccccc21 ZINC000223899406 570332278 /nfs/dbraw/zinc/33/22/78/570332278.db2.gz IGCROEFTSQBCNF-IEBWSBKVSA-N 0 0 376.416 2.411 50 30 GEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(N2CCOCC2)cc1 ZINC000011692127 570339474 /nfs/dbraw/zinc/33/94/74/570339474.db2.gz GIUMHKHJYGOOMC-UHFFFAOYSA-N 0 0 375.432 2.116 50 30 GEEARN O=C1CN(/N=C/c2ccc(F)cc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000011692245 570340061 /nfs/dbraw/zinc/34/00/61/570340061.db2.gz KUDNLZTXPHREET-LGWXCPLXSA-N 0 0 376.391 2.437 50 30 GEEARN N#CCCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 ZINC000007984287 570349384 /nfs/dbraw/zinc/34/93/84/570349384.db2.gz XOBLTMQBPTULIM-UHFFFAOYSA-N 0 0 389.408 2.107 50 30 GEEARN CC(C)CCn1c(N=NC(C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004713314 570397118 /nfs/dbraw/zinc/39/71/18/570397118.db2.gz YHIDZCZYSPURKE-WSDLNYQXSA-N 0 0 384.440 2.011 50 30 GEEARN N#Cc1ccc(OCC(=O)OCCCOC(=O)COc2ccc(C#N)cc2)cc1 ZINC000005109086 570419329 /nfs/dbraw/zinc/41/93/29/570419329.db2.gz YZPDXBZKTAOFOA-UHFFFAOYSA-N 0 0 394.383 2.364 50 30 GEEARN O=S1(=O)CC[C@H](NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)C1 ZINC000004950805 570419607 /nfs/dbraw/zinc/41/96/07/570419607.db2.gz GHFMFCSPASNRJT-UZUMKDMXSA-N 0 0 389.502 2.464 50 30 GEEARN C=CCn1c(C)cc(C(=O)COC(=O)Cn2cnc3ccccc3c2=O)c1C ZINC000006544495 570473898 /nfs/dbraw/zinc/47/38/98/570473898.db2.gz AYMRFBFXZDSYDN-UHFFFAOYSA-N 0 0 379.416 2.427 50 30 GEEARN CCOc1cc(C=NNC(N)=S)ccc1OS(=O)(=O)c1ccccc1 ZINC000252637877 570479837 /nfs/dbraw/zinc/47/98/37/570479837.db2.gz XXVZTGQNXGDBIU-UHFFFAOYSA-N 0 0 379.463 2.020 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C ZINC000006589706 570487501 /nfs/dbraw/zinc/48/75/01/570487501.db2.gz ZMILNMXUGBVKJR-IBGZPJMESA-N 0 0 391.493 2.078 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N(C)C ZINC000006589705 570487545 /nfs/dbraw/zinc/48/75/45/570487545.db2.gz ZMILNMXUGBVKJR-LJQANCHMSA-N 0 0 391.493 2.078 50 30 GEEARN CCn1c2ccccc2nc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1=O ZINC000032977951 570570516 /nfs/dbraw/zinc/57/05/16/570570516.db2.gz GKGKIJDLBQAKLJ-UHFFFAOYSA-N 0 0 387.443 2.250 50 30 GEEARN C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O ZINC000005487372 570613801 /nfs/dbraw/zinc/61/38/01/570613801.db2.gz NYUFPGSSYIYJHX-NJPLLEPOSA-N 0 0 390.395 2.156 50 30 GEEARN N#Cc1ccc(COC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000006850759 570648534 /nfs/dbraw/zinc/64/85/34/570648534.db2.gz CKKBUEBYRSWRLZ-QGZVFWFLSA-N 0 0 395.440 2.215 50 30 GEEARN N#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)c(F)c1 ZINC000065031849 570652468 /nfs/dbraw/zinc/65/24/68/570652468.db2.gz DHSFIINTEDJGAX-UHFFFAOYSA-N 0 0 393.465 2.473 50 30 GEEARN CCc1nc(-c2c3n(c(=O)n(Cc4ccc(C#N)cc4)c2=O)CCCCC3)no1 ZINC000169763965 570671654 /nfs/dbraw/zinc/67/16/54/570671654.db2.gz YUAUEDMQRBDYGR-UHFFFAOYSA-N 0 0 391.431 2.269 50 30 GEEARN CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C#N)cc1)[C@@H](C(=O)N(C)C)C2 ZINC000065167396 570718999 /nfs/dbraw/zinc/71/89/99/570718999.db2.gz SFLKSTIVZNOBHD-HXUWFJFHSA-N 0 0 390.443 2.172 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccco1)c1cccs1 ZINC000238848468 570806520 /nfs/dbraw/zinc/80/65/20/570806520.db2.gz IWVQBHVHIDXWJI-IBGZPJMESA-N 0 0 381.413 2.204 50 30 GEEARN CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(C#N)c2)c1 ZINC000005958397 570808701 /nfs/dbraw/zinc/80/87/01/570808701.db2.gz TWLVPHYRYBKTRP-UHFFFAOYSA-N 0 0 392.820 2.411 50 30 GEEARN N#Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000005687608 570809878 /nfs/dbraw/zinc/80/98/78/570809878.db2.gz RISFZPXOLPDNLI-UHFFFAOYSA-N 0 0 384.461 2.393 50 30 GEEARN N#CCCN(CCC#N)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O ZINC000031637397 570818792 /nfs/dbraw/zinc/81/87/92/570818792.db2.gz OXJHXSZLINOHDQ-UHFFFAOYSA-N 0 0 378.219 2.359 50 30 GEEARN COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102589900 570853095 /nfs/dbraw/zinc/85/30/95/570853095.db2.gz PJYWHNQHJCJITE-SMXHQDLGSA-N 0 0 396.534 2.338 50 30 GEEARN CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102624740 570854728 /nfs/dbraw/zinc/85/47/28/570854728.db2.gz USWPCAYORGDOIJ-SMXHQDLGSA-N 0 0 396.534 2.277 50 30 GEEARN COc1cc(Cl)cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)c1O ZINC000004714826 570855758 /nfs/dbraw/zinc/85/57/58/570855758.db2.gz HXTYYSGGZPKQRC-GIJQJNRQSA-N 0 0 379.825 2.469 50 30 GEEARN Cc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)n(CCC#N)n1 ZINC000170623241 570881366 /nfs/dbraw/zinc/88/13/66/570881366.db2.gz XWKBLHLFYQJECU-UHFFFAOYSA-N 0 0 395.872 2.261 50 30 GEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccc(O)cc2)cc1 ZINC000015920112 570908237 /nfs/dbraw/zinc/90/82/37/570908237.db2.gz CZWVXZXLGDWJRQ-SFHVURJKSA-N 0 0 383.400 2.362 50 30 GEEARN N#Cc1ccccc1-c1ccc(CN2CCCn3nc([C@@H](O)CO)cc3C2)o1 ZINC000220190425 570908579 /nfs/dbraw/zinc/90/85/79/570908579.db2.gz DZHDUMAEUXLGAR-FQEVSTJZSA-N 0 0 378.432 2.446 50 30 GEEARN COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1 ZINC000016617708 570928787 /nfs/dbraw/zinc/92/87/87/570928787.db2.gz QOKONOHDBYTRDZ-HXUWFJFHSA-N 0 0 398.463 2.147 50 30 GEEARN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)CCC#N)CC2)c(C)c1 ZINC000060657651 570957400 /nfs/dbraw/zinc/95/74/00/570957400.db2.gz JKCJCQKRRUGSAG-UHFFFAOYSA-N 0 0 377.510 2.385 50 30 GEEARN COC(=O)c1cnn2c1N=C1CCCC(=O)C1[C@H]2c1cc(OC)c(O)c(OC)c1 ZINC000044921550 570984153 /nfs/dbraw/zinc/98/41/53/570984153.db2.gz HQZKWOOGKOSJHB-QGZVFWFLSA-N 0 0 399.403 2.415 50 30 GEEARN CCC(=O)N1CCc2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)ccc21 ZINC000045079536 570986658 /nfs/dbraw/zinc/98/66/58/570986658.db2.gz DCVRFKNLYFMGOW-UHFFFAOYSA-N 0 0 389.459 2.215 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000252527797 570988593 /nfs/dbraw/zinc/98/85/93/570988593.db2.gz DJKJHEQOJVTGCW-HAQNSBGRSA-N 0 0 394.403 2.295 50 30 GEEARN C=CCn1cc([C@H]2CC(=O)Nc3cc(OC)c(NC(=O)COC)cc32)c(C)n1 ZINC000065425183 571000754 /nfs/dbraw/zinc/00/07/54/571000754.db2.gz ZLVWEAGHROSAHQ-ZDUSSCGKSA-N 0 0 384.436 2.445 50 30 GEEARN COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccccn2)CC1 ZINC000046021895 571012527 /nfs/dbraw/zinc/01/25/27/571012527.db2.gz UNTWFRFJDICUHW-UHFFFAOYSA-N 0 0 397.479 2.216 50 30 GEEARN N#CCCNC(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 ZINC000015230003 642379143 /nfs/dbraw/zinc/37/91/43/642379143.db2.gz OGKNGVLWEXDECP-GFCCVEGCSA-N 0 0 377.495 2.308 50 30 GEEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000007985662 230859567 /nfs/dbraw/zinc/85/95/67/230859567.db2.gz FXSXGYSVWYOCPZ-CQSZACIVSA-N 0 0 382.420 2.427 50 30 GEEARN N#Cc1nccnc1N1CCC(CNC(=O)c2cc(=O)c3ccccc3o2)CC1 ZINC000206602953 231029493 /nfs/dbraw/zinc/02/94/93/231029493.db2.gz ALABNNBJVWSIFA-UHFFFAOYSA-N 0 0 389.415 2.101 50 30 GEEARN O=C(C#Cc1ccccc1)N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000221820742 231031492 /nfs/dbraw/zinc/03/14/92/231031492.db2.gz LJPLPIYNZMZQCT-AQTBWJFISA-N 0 0 380.469 2.183 50 30 GEEARN Cc1cc(C)n2nc(NC(=O)C(F)(F)C(F)(F)OC(F)(F)F)nc2n1 ZINC000004611472 531516489 /nfs/dbraw/zinc/51/64/89/531516489.db2.gz CYCKABZXLKORGL-UHFFFAOYSA-N 0 0 375.204 2.444 50 30 GEEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C=NNC(N)=S)cc1 ZINC000005345234 531518802 /nfs/dbraw/zinc/51/88/02/531518802.db2.gz IHQDPLQDRJMOQY-LFNDZRMASA-N 0 0 380.520 2.118 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000009447680 531549058 /nfs/dbraw/zinc/54/90/58/531549058.db2.gz NHSXBBKITZPMQS-LTDXQCTPSA-N 0 0 384.498 2.121 50 30 GEEARN CSCCCNC(=S)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013638278 531561420 /nfs/dbraw/zinc/56/14/20/531561420.db2.gz GWVCCERLCHOKCL-UHFFFAOYSA-N 0 0 386.568 2.197 50 30 GEEARN O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cl)s1 ZINC000090730994 531923869 /nfs/dbraw/zinc/92/38/69/531923869.db2.gz MYIABVQHSGDIFA-UHFFFAOYSA-N 0 0 385.850 2.491 50 30 GEEARN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@H]2N2CCCCC2)C(=O)O1 ZINC000198711017 532481787 /nfs/dbraw/zinc/48/17/87/532481787.db2.gz WLFUMCJXRQNARP-MNOVXSKESA-N 0 0 386.242 2.398 50 30 GEEARN C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(C(N)=O)CC3)c(=O)oc2c1 ZINC000009135074 206246088 /nfs/dbraw/zinc/24/60/88/206246088.db2.gz IVRZRDIEKUUYIL-UHFFFAOYSA-N 0 0 398.459 2.323 50 30 GEEARN C=C(C)CN1C(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)SC1=S ZINC000014189448 206246381 /nfs/dbraw/zinc/24/63/81/206246381.db2.gz KEQNBFMIQKVEFK-AUWJEWJLSA-N 0 0 378.475 2.337 50 30 GEEARN C=CCn1c(=O)c(CCC(=O)N2CCOCC2)nc2cc(C(F)(F)F)ccc21 ZINC000006719575 206229829 /nfs/dbraw/zinc/22/98/29/206229829.db2.gz SNRPSMDVJHBYPW-UHFFFAOYSA-N 0 0 395.381 2.393 50 30 GEEARN C=C(C)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000006672017 206230604 /nfs/dbraw/zinc/23/06/04/206230604.db2.gz OFTRAUXCIPFDNP-HIFRSBDPSA-N 0 0 382.507 2.355 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1 ZINC000035308063 206256392 /nfs/dbraw/zinc/25/63/92/206256392.db2.gz ACIILSSPCFCVDZ-UHFFFAOYSA-N 0 0 397.500 2.368 50 30 GEEARN C#CCN1c2ccccc2[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1=O ZINC000001162487 206248449 /nfs/dbraw/zinc/24/84/49/206248449.db2.gz UPEPJTNYQFDREH-FQEVSTJZSA-N 0 0 380.356 2.044 50 30 GEEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccccn2)c2cc(Br)ccc21 ZINC000002493125 206249425 /nfs/dbraw/zinc/24/94/25/206249425.db2.gz DZMGEAWDGWKILR-SFHVURJKSA-N 0 0 385.217 2.285 50 30 GEEARN CCOC(=O)c1sc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c(C#N)c1C ZINC000334161118 206253826 /nfs/dbraw/zinc/25/38/26/206253826.db2.gz UCTSUKZHNJZEFX-UHFFFAOYSA-N 0 0 396.432 2.466 50 30 GEEARN N#Cc1ccc(S(=O)(=O)NC[C@@H](c2ccco2)N2CCSCC2)cc1 ZINC000253404056 206283293 /nfs/dbraw/zinc/28/32/93/206283293.db2.gz QUSIGOBAJHLUIA-INIZCTEOSA-N 0 0 377.491 2.220 50 30 GEEARN N#Cc1cc2c(cc1NC(=O)Cn1nnc(-c3ccccc3Cl)n1)OCO2 ZINC000001423110 206380546 /nfs/dbraw/zinc/38/05/46/206380546.db2.gz HVZWOZIAMBKSPY-UHFFFAOYSA-N 0 0 382.767 2.233 50 30 GEEARN N#Cc1cccc(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000003416831 206478502 /nfs/dbraw/zinc/47/85/02/206478502.db2.gz AJNQSILHQBXVCQ-SFHVURJKSA-N 0 0 387.399 2.141 50 30 GEEARN N#Cc1cccc(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000003416834 206478578 /nfs/dbraw/zinc/47/85/78/206478578.db2.gz AJNQSILHQBXVCQ-GOSISDBHSA-N 0 0 387.399 2.141 50 30 GEEARN O=C(Cn1cc(/C=N/n2cnnc2)c2ccccc21)Nc1ccc2c(c1)OCO2 ZINC000003643067 206490650 /nfs/dbraw/zinc/49/06/50/206490650.db2.gz WAFZUFYLKGFMDT-LIMNOBDPSA-N 0 0 388.387 2.482 50 30 GEEARN CCOC(=O)C(=NNc1cc(Cl)ccc1Cl)N[C@H]1CCS(=O)(=O)C1 ZINC000006891606 206689798 /nfs/dbraw/zinc/68/97/98/206689798.db2.gz NLTPENPOJRQPCO-JTQLQIEISA-N 0 0 394.280 2.059 50 30 GEEARN Cc1nn(Cc2cc3c(cc2Br)OCCO3)c(=O)c(C#N)c1C ZINC000007384979 206710960 /nfs/dbraw/zinc/71/09/60/206710960.db2.gz ZVZRBUGHWIPFLF-UHFFFAOYSA-N 0 0 376.210 2.314 50 30 GEEARN CSc1nc(N)nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])c1C#N ZINC000008856192 206766600 /nfs/dbraw/zinc/76/66/00/206766600.db2.gz FHEZFGLCBGWUDQ-UHFFFAOYSA-N 0 0 376.423 2.291 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017145536 207086085 /nfs/dbraw/zinc/08/60/85/207086085.db2.gz HLORPWLGJJFNHM-KRWDZBQOSA-N 0 0 382.372 2.474 50 30 GEEARN N#Cc1c(SCC(=O)N2CCOCC2)nc(N2CCCC2)c2c1CCCC2 ZINC000020573410 207204013 /nfs/dbraw/zinc/20/40/13/207204013.db2.gz OQLIPUGCIBONNU-UHFFFAOYSA-N 0 0 386.521 2.383 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCC3(CCC3)S(=O)(=O)CC2)cc1Cl ZINC000334021969 532877603 /nfs/dbraw/zinc/87/76/03/532877603.db2.gz DJKDNHQTGSWIQR-UHFFFAOYSA-N 0 0 381.885 2.193 50 30 GEEARN N#Cc1ccccc1OCC(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023160231 207271247 /nfs/dbraw/zinc/27/12/47/207271247.db2.gz BOZBOCGIESRWLH-IBGZPJMESA-N 0 0 383.423 2.266 50 30 GEEARN C[C@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc2c(c1)OCO2 ZINC000023763715 207282346 /nfs/dbraw/zinc/28/23/46/207282346.db2.gz ABHGCOAWSVIOSZ-JTQLQIEISA-N 0 0 381.417 2.105 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)C[C@@H](NC(N)=O)c3ccccc3)CC2)cc1 ZINC000023990062 207284915 /nfs/dbraw/zinc/28/49/15/207284915.db2.gz HAIOCAFSFBRZFS-HXUWFJFHSA-N 0 0 391.475 2.002 50 30 GEEARN N#Cc1ccc(OCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 ZINC000023561184 207279707 /nfs/dbraw/zinc/27/97/07/207279707.db2.gz XJOAQRXBBKKESA-HXUWFJFHSA-N 0 0 383.423 2.266 50 30 GEEARN CCOc1ccc(CN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000024712719 207293139 /nfs/dbraw/zinc/29/31/39/207293139.db2.gz BIYWIZXPMHSCMU-UHFFFAOYSA-N 0 0 385.489 2.463 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCN(CCOc3ccc(C#N)cc3)CC2)s1 ZINC000024948053 207297017 /nfs/dbraw/zinc/29/70/17/207297017.db2.gz VBZICZIGKAEZPE-UHFFFAOYSA-N 0 0 391.518 2.314 50 30 GEEARN COC(=O)C1=C(C)C=C(N2CCOCC2)[C@@H](C(=O)OC)[C@@H]1c1ccc(C#N)cc1 ZINC000012402735 207305373 /nfs/dbraw/zinc/30/53/73/207305373.db2.gz JHENVWNARQZEPC-WOJBJXKFSA-N 0 0 396.443 2.150 50 30 GEEARN N#Cc1nc(C2CC2)oc1N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1 ZINC000029169818 207357181 /nfs/dbraw/zinc/35/71/81/207357181.db2.gz BOIIIMFSPRIYBS-UHFFFAOYSA-N 0 0 395.250 2.067 50 30 GEEARN O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccc(F)cc1 ZINC000030875008 207377436 /nfs/dbraw/zinc/37/74/36/207377436.db2.gz AJBWFFJHKYBUPC-UHFFFAOYSA-N 0 0 382.848 2.134 50 30 GEEARN CN(Cc1ccc(F)c(F)c1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N ZINC000032760785 207405276 /nfs/dbraw/zinc/40/52/76/207405276.db2.gz RCLIKQDPYDXHAL-UHFFFAOYSA-N 0 0 393.415 2.116 50 30 GEEARN Cn1nc([C@@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n(-c2ccccc2)c1=O ZINC000077100589 207553600 /nfs/dbraw/zinc/55/36/00/207553600.db2.gz CNVISKCPKITYGX-GOSISDBHSA-N 0 0 387.443 2.462 50 30 GEEARN N#Cc1ccc(C(=O)N2CCC[C@H](CNC(=O)c3[nH]nc4ccccc43)C2)cn1 ZINC000095499276 208200792 /nfs/dbraw/zinc/20/07/92/208200792.db2.gz YRQKMDNGNHHEGB-CQSZACIVSA-N 0 0 388.431 2.112 50 30 GEEARN Cc1ccc2nc3c(cc(C#N)c(=N)n3C[C@H]3COc4ccccc4O3)c(=O)n2c1 ZINC000100671301 208379210 /nfs/dbraw/zinc/37/92/10/208379210.db2.gz VDQXMESSZXXZMD-HNNXBMFYSA-N 0 0 399.410 2.149 50 30 GEEARN C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000016003140 208796483 /nfs/dbraw/zinc/79/64/83/208796483.db2.gz DHVLJRDDWIIUPS-SNVBAGLBSA-N 0 0 377.322 2.498 50 30 GEEARN COc1ccc(S(=O)(=O)Nc2ccc(OCC#N)cc2)cc1NC(C)=O ZINC000018895600 208804279 /nfs/dbraw/zinc/80/42/79/208804279.db2.gz PNOOQCWKESPWIH-UHFFFAOYSA-N 0 0 375.406 2.357 50 30 GEEARN C=CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Br ZINC000002936892 208936467 /nfs/dbraw/zinc/93/64/67/208936467.db2.gz DFGSCOONQSNIRI-UHFFFAOYSA-N 0 0 379.210 2.448 50 30 GEEARN COC(=O)c1cccc(OCCN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c1 ZINC000060350195 209000978 /nfs/dbraw/zinc/00/09/78/209000978.db2.gz MFNANQSBXCPLAC-NRFANRHFSA-N 0 0 393.399 2.191 50 30 GEEARN N#Cc1cccnc1OC1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000096119308 209010045 /nfs/dbraw/zinc/01/00/45/209010045.db2.gz SACOLJCCCSJTRW-UHFFFAOYSA-N 0 0 379.388 2.464 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@H]2OCCc3ccccc32)CC1 ZINC000253394237 209039997 /nfs/dbraw/zinc/03/99/97/209039997.db2.gz AMVOJPQMRHUCJK-BXWFABGCSA-N 0 0 378.432 2.468 50 30 GEEARN COc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCOCC4)CC3)c2c1 ZINC000064473547 136156816 /nfs/dbraw/zinc/15/68/16/136156816.db2.gz VIHWMUMEUYQQKR-UHFFFAOYSA-N 0 0 380.448 2.190 50 30 GEEARN N#Cc1cccnc1N1CCN(CCC(=O)N2CCCc3ccccc32)CC1 ZINC000065527863 136164170 /nfs/dbraw/zinc/16/41/70/136164170.db2.gz NQJNQSIQGYBDEE-UHFFFAOYSA-N 0 0 375.476 2.445 50 30 GEEARN CN(C)C(=O)CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(F)(F)F ZINC000032927316 221752419 /nfs/dbraw/zinc/75/24/19/221752419.db2.gz PTNHUYBAKBKNRX-UHFFFAOYSA-N 0 0 376.766 2.103 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(CC)cc3)c(=O)c21 ZINC000065132930 518836825 /nfs/dbraw/zinc/83/68/25/518836825.db2.gz ZLDVXFJLHKQPNW-UHFFFAOYSA-N 0 0 384.461 2.069 50 30 GEEARN C=CCN1C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C[C@H]1C(=O)NCC ZINC000096132346 518871156 /nfs/dbraw/zinc/87/11/56/518871156.db2.gz UHPHCBQADYLIPA-IRXDYDNUSA-N 0 0 375.900 2.253 50 30 GEEARN C=CCNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 ZINC000002964292 518887812 /nfs/dbraw/zinc/88/78/12/518887812.db2.gz VGSBYOOZUXDEMZ-UHFFFAOYSA-N 0 0 390.461 2.201 50 30 GEEARN C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000035870914 518920966 /nfs/dbraw/zinc/92/09/66/518920966.db2.gz LXZSLCVOAGDMEP-IEBWSBKVSA-N 0 0 393.447 2.160 50 30 GEEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12 ZINC000035870916 518930504 /nfs/dbraw/zinc/93/05/04/518930504.db2.gz LXZSLCVOAGDMEP-PKOBYXMFSA-N 0 0 393.447 2.160 50 30 GEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCc2ccccc2)c1=N ZINC000100662603 518933033 /nfs/dbraw/zinc/93/30/33/518933033.db2.gz IICAGGNFZFDGBC-UHFFFAOYSA-N 0 0 399.454 2.287 50 30 GEEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCc2ccccc2F)c2ccccc21 ZINC000033272474 519152175 /nfs/dbraw/zinc/15/21/75/519152175.db2.gz SXJXPHXDBRVCFG-UHFFFAOYSA-N 0 0 381.407 2.195 50 30 GEEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)NC[C@@H]1CCCO1 ZINC000005106774 519154581 /nfs/dbraw/zinc/15/45/81/519154581.db2.gz JUTDSSNERCFSES-ZDUSSCGKSA-N 0 0 398.488 2.451 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000012374065 519156029 /nfs/dbraw/zinc/15/60/29/519156029.db2.gz SBLIENPPSOVHKS-HNNXBMFYSA-N 0 0 379.464 2.487 50 30 GEEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCCO)CCCC3 ZINC000002083099 519159523 /nfs/dbraw/zinc/15/95/23/519159523.db2.gz HQEIZTDGNWKBDN-UHFFFAOYSA-N 0 0 393.534 2.114 50 30 GEEARN C=CCn1c(C(=O)NCCCOCC)cc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000035561484 519165539 /nfs/dbraw/zinc/16/55/39/519165539.db2.gz XZPCFSQPOFNOPW-UHFFFAOYSA-N 0 0 393.509 2.234 50 30 GEEARN C=CCn1c(SCc2noc(C(C)(C)C)n2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000036734363 519248751 /nfs/dbraw/zinc/24/87/51/519248751.db2.gz SHYPUJONVCSTJX-LLVKDONJSA-N 0 0 397.526 2.339 50 30 GEEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)NC(C)(C)C)CC2)c1=O ZINC000096333356 519272573 /nfs/dbraw/zinc/27/25/73/519272573.db2.gz XLZYHZVVLOPPFD-UHFFFAOYSA-N 0 0 384.484 2.044 50 30 GEEARN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1 ZINC000036365788 519524166 /nfs/dbraw/zinc/52/41/66/519524166.db2.gz DCPBLKMFDCRACX-LJQANCHMSA-N 0 0 397.479 2.419 50 30 GEEARN CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000002263103 519750884 /nfs/dbraw/zinc/75/08/84/519750884.db2.gz PVJCJZUHDKNZPL-OAHLLOKOSA-N 0 0 395.463 2.138 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OCC ZINC000016741096 519861484 /nfs/dbraw/zinc/86/14/84/519861484.db2.gz RPZPKWWWUBSXCB-MDXPNVGLSA-N 0 0 382.507 2.487 50 30 GEEARN CCCCCCCCn1c(S[C@@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000100692628 520051653 /nfs/dbraw/zinc/05/16/53/520051653.db2.gz HUVIEKXDMNENPW-LBPRGKRZSA-N 0 0 396.513 2.437 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000013571727 520913035 /nfs/dbraw/zinc/91/30/35/520913035.db2.gz MMWRZDCCINNHPR-MAUACMKFSA-N 0 0 381.523 2.154 50 30 GEEARN CCOc1ccc(S(=O)(=O)Nc2cccc(/C(N)=N\O)c2)cc1OCC ZINC000058061796 521211663 /nfs/dbraw/zinc/21/16/63/521211663.db2.gz DUABQKIXCPMUCK-UHFFFAOYSA-N 0 0 379.438 2.379 50 30 GEEARN COCc1nc(CC#N)nc(N2CCN(C(C)=O)CC2)c1Cc1ccccc1F ZINC000036008271 523191838 /nfs/dbraw/zinc/19/18/38/523191838.db2.gz WMPVSQGNKCKUDB-UHFFFAOYSA-N 0 0 397.454 2.087 50 30 GEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000103867861 523275418 /nfs/dbraw/zinc/27/54/18/523275418.db2.gz ZNIOYZYOYNTXDT-HVESIFNPSA-N 0 0 387.388 2.452 50 30 GEEARN COc1ccc(C)cc1S(=O)(=O)N=C(N)NCCc1c[nH]c2ccccc12 ZINC000022625330 523846229 /nfs/dbraw/zinc/84/62/29/523846229.db2.gz YXMQCRKPYRDOAM-UHFFFAOYSA-N 0 0 386.477 2.321 50 30 GEEARN COc1ccccc1[C@H](NC(=O)[C@H](C#N)c1nc(C)cc(C)n1)c1nccn1C ZINC000095453880 524798684 /nfs/dbraw/zinc/79/86/84/524798684.db2.gz ZJWRMZLYODJGHC-AEFFLSMTSA-N 0 0 390.447 2.349 50 30 GEEARN N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCOCC1 ZINC000002312817 526505510 /nfs/dbraw/zinc/50/55/10/526505510.db2.gz NZPJMARDDMPUDH-KRWDZBQOSA-N 0 0 387.443 2.390 50 30 GEEARN N=C(NN=Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000102128593 526825844 /nfs/dbraw/zinc/82/58/44/526825844.db2.gz OBCKUDFIANPTOG-CTJICSLTSA-N 0 0 396.428 2.339 50 30 GEEARN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1ccc(Cl)cc1 ZINC000012378592 527142128 /nfs/dbraw/zinc/14/21/28/527142128.db2.gz YIGKJNWYXKCAHC-VIFPVBQESA-N 0 0 397.869 2.026 50 30 GEEARN C=CCn1nc(C)c(CN2CCCn3nc([C@@H](O)c4ccnn4C)cc3C2)c1C ZINC000221314540 527390241 /nfs/dbraw/zinc/39/02/41/527390241.db2.gz OXJAUTGLNDCTKM-OAQYLSRUSA-N 0 0 395.511 2.104 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(CNC(=O)Nc2ccc(OCC#N)cc2)cc1 ZINC000047751440 570214591 /nfs/dbraw/zinc/21/45/91/570214591.db2.gz IWZBXIFWRSSVOL-UHFFFAOYSA-N 0 0 388.449 2.161 50 30 GEEARN CS(=O)(=O)c1ccccc1NC(=O)NCCNc1cccc(F)c1C#N ZINC000047825482 570214874 /nfs/dbraw/zinc/21/48/74/570214874.db2.gz QBSSPWMVGBDEGC-UHFFFAOYSA-N 0 0 376.413 2.334 50 30 GEEARN Cn1cc(-c2cc(-c3cc(CN4CCOCC4)cs3)nc(N)c2C#N)cn1 ZINC000071748529 570282788 /nfs/dbraw/zinc/28/27/88/570282788.db2.gz GPXFDZXAZCICIK-UHFFFAOYSA-N 0 0 380.477 2.497 50 30 GEEARN C=CCNC(=O)COC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O ZINC000021542411 570285856 /nfs/dbraw/zinc/28/58/56/570285856.db2.gz YWHXOJSBJRAHQS-UHFFFAOYSA-N 0 0 389.458 2.032 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O ZINC000014180344 570294643 /nfs/dbraw/zinc/29/46/43/570294643.db2.gz DKUZGOOAAUUUGO-QGZVFWFLSA-N 0 0 386.458 2.403 50 30 GEEARN CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005243364 570310249 /nfs/dbraw/zinc/31/02/49/570310249.db2.gz USWPCAYORGDOIJ-LHANULRTSA-N 0 0 396.534 2.277 50 30 GEEARN CC(C)(C(=O)N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1)c1ccccc1 ZINC000012935692 570310478 /nfs/dbraw/zinc/31/04/78/570310478.db2.gz KHEIKLJQIHLXNI-UHFFFAOYSA-N 0 0 397.500 2.369 50 30 GEEARN COc1ccc(OC)c(CN2CCN(C(=O)COc3ccccc3C#N)CC2)c1 ZINC000023426104 570323275 /nfs/dbraw/zinc/32/32/75/570323275.db2.gz LZEJEWQZMOHJCB-UHFFFAOYSA-N 0 0 395.459 2.299 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](OCCO)c1cccs1 ZINC000575619505 570368060 /nfs/dbraw/zinc/36/80/60/570368060.db2.gz GFGDIZORMSFXRP-CQSZACIVSA-N 0 0 393.852 2.078 50 30 GEEARN N#Cc1c(SCC(=O)Nc2cccc(F)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987718 570389353 /nfs/dbraw/zinc/38/93/53/570389353.db2.gz SGIACSCEYXDOOX-UHFFFAOYSA-N 0 0 376.394 2.432 50 30 GEEARN Cc1oc(-c2ccc(C)cc2)nc1CS(=O)(=O)CC(=O)N(C)CCC#N ZINC000005058404 570408064 /nfs/dbraw/zinc/40/80/64/570408064.db2.gz BHWFFTAATIMKPK-UHFFFAOYSA-N 0 0 375.450 2.245 50 30 GEEARN C#CCOc1ccccc1CN(C)C(=O)NCc1c(C)nn(CCOC)c1C ZINC000072270195 570434481 /nfs/dbraw/zinc/43/44/81/570434481.db2.gz XEXXZOKETRBZIE-UHFFFAOYSA-N 0 0 384.480 2.500 50 30 GEEARN C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000005218657 570513324 /nfs/dbraw/zinc/51/33/24/570513324.db2.gz SSUJRSRJSRUEIL-IBGZPJMESA-N 0 0 384.342 2.242 50 30 GEEARN COc1cc(C(=O)NCC(=O)OCc2ccccc2C#N)cc(OC)c1OC ZINC000005223366 570517031 /nfs/dbraw/zinc/51/70/31/570517031.db2.gz QNXBMOVFLOHDOE-UHFFFAOYSA-N 0 0 384.388 2.057 50 30 GEEARN CN(C)c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005231372 570523182 /nfs/dbraw/zinc/52/31/82/570523182.db2.gz DHBPKBJWSJXPQW-HNNXBMFYSA-N 0 0 380.448 2.330 50 30 GEEARN C[C@@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000005239212 570524531 /nfs/dbraw/zinc/52/45/31/570524531.db2.gz OSLHOPISHWNEHA-UKRRQHHQSA-N 0 0 381.388 2.070 50 30 GEEARN COC[C@H](C)N1CCN([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1 ZINC000072308093 570525838 /nfs/dbraw/zinc/52/58/38/570525838.db2.gz GQAFRJMSSXLLIF-IRXDYDNUSA-N 0 0 376.476 2.113 50 30 GEEARN CCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426346 570531438 /nfs/dbraw/zinc/53/14/38/570531438.db2.gz BPLDWLAKLRVJPS-UHFFFAOYSA-N 0 0 382.486 2.049 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005322657 570558545 /nfs/dbraw/zinc/55/85/45/570558545.db2.gz BNTCZYKTRORYHC-MCYOWCNASA-N 0 0 396.534 2.338 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000005377403 570569871 /nfs/dbraw/zinc/56/98/71/570569871.db2.gz DLNYDZSUVYCYMQ-QCKMOMRKSA-N 0 0 398.506 2.105 50 30 GEEARN CC(C)(C)n1cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 ZINC000113949125 570615571 /nfs/dbraw/zinc/61/55/71/570615571.db2.gz XIAHGOOSAJEAPV-UHFFFAOYSA-N 0 0 387.509 2.016 50 30 GEEARN O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000005600135 570667051 /nfs/dbraw/zinc/66/70/51/570667051.db2.gz AZKAOTALLSJAEN-GFCCVEGCSA-N 0 0 388.221 2.390 50 30 GEEARN CCCCCCCCn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000053307701 570674391 /nfs/dbraw/zinc/67/43/91/570674391.db2.gz HUVIEKXDMNENPW-GFCCVEGCSA-N 0 0 396.513 2.437 50 30 GEEARN N#Cc1ccc(NC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000006880862 570676286 /nfs/dbraw/zinc/67/62/86/570676286.db2.gz HRVCEYLCAHUSKP-OAHLLOKOSA-N 0 0 394.456 2.358 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2OCC)n(C)c1=O ZINC000004370535 570724301 /nfs/dbraw/zinc/72/43/01/570724301.db2.gz BSVNXQUSWJNJMF-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(n2ccnc2)CC1 ZINC000058369715 570729244 /nfs/dbraw/zinc/72/92/44/570729244.db2.gz XXVNTJJLBOSONJ-HNNXBMFYSA-N 0 0 376.420 2.448 50 30 GEEARN C=CCNC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccccc3)C2=C)CC1 ZINC000065271997 570777559 /nfs/dbraw/zinc/77/75/59/570777559.db2.gz CKYXFOJRUOHDEQ-UHFFFAOYSA-N 0 0 388.493 2.063 50 30 GEEARN C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F ZINC000257359159 570786170 /nfs/dbraw/zinc/78/61/70/570786170.db2.gz YUCOGNZKLOYCGL-JNRSYFNMSA-N 0 0 394.483 2.120 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3n2CC)cc1 ZINC000010652405 570792585 /nfs/dbraw/zinc/79/25/85/570792585.db2.gz VVKLBNJCDXQZJU-UHFFFAOYSA-N 0 0 382.445 2.220 50 30 GEEARN COc1ccc(NC(=NS(C)(=O)=O)NCc2ccccc2F)cc1OC ZINC000033116406 570814115 /nfs/dbraw/zinc/81/41/15/570814115.db2.gz ARIOGMTWAXSYPT-UHFFFAOYSA-N 0 0 381.429 2.360 50 30 GEEARN N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000004676371 570822710 /nfs/dbraw/zinc/82/27/10/570822710.db2.gz XHJXWQDLKJOYRE-UHFFFAOYSA-N 0 0 396.422 2.001 50 30 GEEARN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C#N)cnn2C)ccc1Cl ZINC000011226385 570826804 /nfs/dbraw/zinc/82/68/04/570826804.db2.gz HVQMKBBCFKZPAV-UHFFFAOYSA-N 0 0 395.872 2.228 50 30 GEEARN COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC ZINC000004680787 570828950 /nfs/dbraw/zinc/82/89/50/570828950.db2.gz JIZLEFWLCYQGHQ-YBFXNURJSA-N 0 0 389.433 2.127 50 30 GEEARN COc1ccc(NC(=O)NCCCCCc2[nH]nc(N)c2C#N)c([N+](=O)[O-])c1 ZINC000032824191 570838417 /nfs/dbraw/zinc/83/84/17/570838417.db2.gz OYAOZFPZZOVNAM-UHFFFAOYSA-N 0 0 387.400 2.315 50 30 GEEARN CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccc(C#N)cc1 ZINC000003343934 570859630 /nfs/dbraw/zinc/85/96/30/570859630.db2.gz UNADYNFNJAQYQK-IBGZPJMESA-N 0 0 384.457 2.378 50 30 GEEARN C=CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2ccccc21 ZINC000033268673 570892667 /nfs/dbraw/zinc/89/26/67/570892667.db2.gz GPBSLVPGGBCMBZ-UHFFFAOYSA-N 0 0 383.835 2.319 50 30 GEEARN C=CCn1c(SC[C@H](O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032900853 570897226 /nfs/dbraw/zinc/89/72/26/570897226.db2.gz SNSDIRJHUKKBRZ-ZFWWWQNUSA-N 0 0 397.497 2.331 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)Cn1nnn(-c2ccccc2)c1=O ZINC000105207513 570919437 /nfs/dbraw/zinc/91/94/37/570919437.db2.gz UFZWTKAGBHZDAW-CPNJWEJPSA-N 0 0 375.432 2.310 50 30 GEEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(C)=O ZINC000002869399 570933811 /nfs/dbraw/zinc/93/38/11/570933811.db2.gz OUPUHECBALCRJN-CXAGYDPISA-N 0 0 390.402 2.478 50 30 GEEARN CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000252462843 570961216 /nfs/dbraw/zinc/96/12/16/570961216.db2.gz WSGJOGDFDJIKNC-UHFFFAOYSA-N 0 0 398.444 2.293 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cc(C)ccc2OC)c1 ZINC000032212335 570985581 /nfs/dbraw/zinc/98/55/81/570985581.db2.gz FKGLEPXWILTTJD-UHFFFAOYSA-N 0 0 386.473 2.187 50 30 GEEARN CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(C)N1 ZINC000007716572 571019890 /nfs/dbraw/zinc/01/98/90/571019890.db2.gz BGYUDJQNVXTGRP-MOPGFXCFSA-N 0 0 385.427 2.103 50 30 GEEARN N#Cc1ccccc1OCC(=O)OCC(=O)c1cc2c3c(c1)CCCN3C(=O)C2 ZINC000007736891 571028555 /nfs/dbraw/zinc/02/85/55/571028555.db2.gz IYFHPHFMYIBSRN-UHFFFAOYSA-N 0 0 390.395 2.198 50 30 GEEARN Cc1csc(=O)n1CCC(=O)OCC(=O)Nc1cc(Cl)ccc1C#N ZINC000007983408 642346589 /nfs/dbraw/zinc/34/65/89/642346589.db2.gz IIPMNNQIHDPRKY-UHFFFAOYSA-N 0 0 379.825 2.315 50 30 GEEARN O=S(=O)(Oc1ccc(C=NNc2nc(O)cs2)cc1)c1ccccc1 ZINC000013140455 642374710 /nfs/dbraw/zinc/37/47/10/642374710.db2.gz YLNVJYSBHOGELR-UHFFFAOYSA-N 0 0 375.431 2.007 50 30 GEEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@H]2C=NNC(N)=S)cc1 ZINC000254797839 645573041 /nfs/dbraw/zinc/57/30/41/645573041.db2.gz IHQDPLQDRJMOQY-ONGXEEELSA-N 0 0 380.520 2.118 50 30 GEEARN CCCN1C[C@H](NS(=O)(=O)c2sc3ccc(C#N)cc3c2C)CC1=O ZINC000670437443 652748345 /nfs/dbraw/zinc/74/83/45/652748345.db2.gz CNHRZJCGDNKKRK-CYBMUJFWSA-N 0 0 377.491 2.371 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005323086 531518718 /nfs/dbraw/zinc/51/87/18/531518718.db2.gz SHFXGGVWNLOSKO-WTIYMYMHSA-N 0 0 381.523 2.154 50 30 GEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005302665 531518831 /nfs/dbraw/zinc/51/88/31/531518831.db2.gz YDUZXWHRARSSFP-WTIYMYMHSA-N 0 0 382.507 2.058 50 30 GEEARN Nc1cc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2c1OCC(=O)N2 ZINC000002694311 531506585 /nfs/dbraw/zinc/50/65/85/531506585.db2.gz OLXDYJHSWUOSEA-UHFFFAOYSA-N 0 0 396.240 2.164 50 30 GEEARN C=CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(N)=O ZINC000008784673 531547535 /nfs/dbraw/zinc/54/75/35/531547535.db2.gz QOWUJLGUNSSIIO-UHFFFAOYSA-N 0 0 379.873 2.185 50 30 GEEARN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)NCCCn1ccnc1 ZINC000013638292 531560132 /nfs/dbraw/zinc/56/01/32/531560132.db2.gz NLKIDXSQAVTNEL-UHFFFAOYSA-N 0 0 381.527 2.230 50 30 GEEARN Cc1nc2nc(N(CC#N)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl ZINC000021660061 531588245 /nfs/dbraw/zinc/58/82/45/531588245.db2.gz ZCIJLJWXYZDXSQ-UHFFFAOYSA-N 0 0 376.829 2.113 50 30 GEEARN N#Cc1ccc(NCCNS(=O)(=O)c2cccc(Br)c2)nc1 ZINC000032911860 531657025 /nfs/dbraw/zinc/65/70/25/531657025.db2.gz VFBIATAFVLQUCT-UHFFFAOYSA-N 0 0 381.255 2.106 50 30 GEEARN C#CCN(Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000058191665 531827559 /nfs/dbraw/zinc/82/75/59/531827559.db2.gz NAFPARGYUJKLRT-UHFFFAOYSA-N 0 0 377.487 2.223 50 30 GEEARN C=CCN1C(=O)/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)NC1=S ZINC000005067143 209120029 /nfs/dbraw/zinc/12/00/29/209120029.db2.gz TUYBGJKHLVEMKO-PTNGSMBKSA-N 0 0 382.401 2.198 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O ZINC000008709832 206244126 /nfs/dbraw/zinc/24/41/26/206244126.db2.gz HJFIRCSYCNYMCZ-ZDUSSCGKSA-N 0 0 396.426 2.179 50 30 GEEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000012849746 206245349 /nfs/dbraw/zinc/24/53/49/206245349.db2.gz USTVQJRQQBCOKS-GOSISDBHSA-N 0 0 397.452 2.246 50 30 GEEARN C=CCNC(=O)NC(=O)COC(=O)COc1ccc2oc3c(c2c1)CCCC3 ZINC000010840055 206246276 /nfs/dbraw/zinc/24/62/76/206246276.db2.gz WZFUEZTVWIVPDW-UHFFFAOYSA-N 0 0 386.404 2.245 50 30 GEEARN C=CCNc1nnc(SCC(=O)Nc2ccccc2S(C)(=O)=O)s1 ZINC000007475580 206229784 /nfs/dbraw/zinc/22/97/84/206229784.db2.gz MGMATHDMRNWWMA-UHFFFAOYSA-N 0 0 384.508 2.270 50 30 GEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000006763836 206230821 /nfs/dbraw/zinc/23/08/21/206230821.db2.gz ZUXWZGHNHJBXOQ-OAHLLOKOSA-N 0 0 378.450 2.234 50 30 GEEARN C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1 ZINC000002071245 206248158 /nfs/dbraw/zinc/24/81/58/206248158.db2.gz QQGZCXVADQVYSJ-UHFFFAOYSA-N 0 0 376.869 2.414 50 30 GEEARN C#CCNS(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000002153036 206250161 /nfs/dbraw/zinc/25/01/61/206250161.db2.gz MNTDOTXFGJPYKQ-UHFFFAOYSA-N 0 0 391.289 2.480 50 30 GEEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1 ZINC000000826976 206325033 /nfs/dbraw/zinc/32/50/33/206325033.db2.gz VDRZANDQXVHSRF-QZTJIDSGSA-N 0 0 382.420 2.120 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001131807 206357831 /nfs/dbraw/zinc/35/78/31/206357831.db2.gz RQWJZWPYQVGTBU-IBGZPJMESA-N 0 0 397.431 2.422 50 30 GEEARN CCOC(=O)COc1ccc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC ZINC000001131043 206357198 /nfs/dbraw/zinc/35/71/98/206357198.db2.gz MOYJKIVSMWDKMQ-KRWDZBQOSA-N 0 0 378.450 2.019 50 30 GEEARN N#CCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000001425945 206380670 /nfs/dbraw/zinc/38/06/70/206380670.db2.gz ONUJPEAZCIPIPJ-UHFFFAOYSA-N 0 0 385.445 2.026 50 30 GEEARN O=[N+]([O-])c1cc2c(cc1/C=N/NS(=O)(=O)c1ccc(Cl)cc1)OCO2 ZINC000001187526 206365850 /nfs/dbraw/zinc/36/58/50/206365850.db2.gz IVSVWRYYZMJUCB-FRKPEAEDSA-N 0 0 383.769 2.289 50 30 GEEARN N#Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1 ZINC000003354211 206473976 /nfs/dbraw/zinc/47/39/76/206473976.db2.gz KVTKHRHMPRBEDP-QGZVFWFLSA-N 0 0 377.400 2.089 50 30 GEEARN CC(C)CCn1c(N=NC(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005295064 206603997 /nfs/dbraw/zinc/60/39/97/206603997.db2.gz UQQLAVODCPHJIZ-UUYOSTAYSA-N 0 0 384.440 2.011 50 30 GEEARN CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005307248 206604924 /nfs/dbraw/zinc/60/49/24/206604924.db2.gz ANAUNPNCZCKBAK-PFANNTFUSA-N 0 0 395.550 2.400 50 30 GEEARN N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000007956726 206731492 /nfs/dbraw/zinc/73/14/92/206731492.db2.gz YFVUPGIWCXBPLP-UHFFFAOYSA-N 0 0 384.461 2.393 50 30 GEEARN COc1cc2[nH]c3c([nH]c(=O)n(N=Cc4ccccc4F)c3=O)c2cc1OC ZINC000009042675 206772002 /nfs/dbraw/zinc/77/20/02/206772002.db2.gz PVMIMPOIBUHLAK-ZVBGSRNCSA-N 0 0 382.351 2.210 50 30 GEEARN Cc1nc(N2CCN(C(=O)N3CCCC3)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000020573626 207204778 /nfs/dbraw/zinc/20/47/78/207204778.db2.gz UMLPVESNANAJIK-UHFFFAOYSA-N 0 0 383.496 2.451 50 30 GEEARN CN(Cc1cccs1)C(=O)COC(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000022989153 207267242 /nfs/dbraw/zinc/26/72/42/207267242.db2.gz SXRXZTZYVAQEQN-UHFFFAOYSA-N 0 0 398.488 2.433 50 30 GEEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CSc2nc(N)n[nH]2)cc1 ZINC000024982418 207299476 /nfs/dbraw/zinc/29/94/76/207299476.db2.gz SNNXKGZBTGYPDX-UHFFFAOYSA-N 0 0 397.464 2.406 50 30 GEEARN Cc1ccc([C@@H](CN2CCOCC2)NC(=O)COc2ccc(C#N)cc2)cc1 ZINC000024193296 207288640 /nfs/dbraw/zinc/28/86/40/207288640.db2.gz FPVCLLPLXOPXKK-OAQYLSRUSA-N 0 0 379.460 2.435 50 30 GEEARN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)c1 ZINC000025915248 207307392 /nfs/dbraw/zinc/30/73/92/207307392.db2.gz LRHNTBVRDIPCOM-UHFFFAOYSA-N 0 0 396.432 2.016 50 30 GEEARN CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3cn(C)nc3OC)sc2C1 ZINC000038805961 207318770 /nfs/dbraw/zinc/31/87/70/207318770.db2.gz LQXVWQWTKNGLEH-UHFFFAOYSA-N 0 0 389.437 2.129 50 30 GEEARN COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000027064936 207322410 /nfs/dbraw/zinc/32/24/10/207322410.db2.gz HNTAUTGGBMWIDB-UHFFFAOYSA-N 0 0 399.472 2.480 50 30 GEEARN COc1nccc(N2C[C@H]3CC[C@@H](C2)C(=O)N3Cc2c(C)noc2C)c1C#N ZINC000095497130 208197590 /nfs/dbraw/zinc/19/75/90/208197590.db2.gz OAJNPWVXKOTQMT-LSDHHAIUSA-N 0 0 381.436 2.194 50 30 GEEARN COc1ccc(CNC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1OC ZINC000225488972 208955575 /nfs/dbraw/zinc/95/55/75/208955575.db2.gz UOBJJUBBKFKBNH-OAHLLOKOSA-N 0 0 397.435 2.118 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000225490600 208955666 /nfs/dbraw/zinc/95/56/66/208955666.db2.gz DYFJZQFIPXZFTG-OAHLLOKOSA-N 0 0 395.444 2.129 50 30 GEEARN CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 ZINC000096119307 209010943 /nfs/dbraw/zinc/01/09/43/209010943.db2.gz NXQAITSDRKFGEZ-UHFFFAOYSA-N 0 0 385.445 2.388 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2cc(F)cc(F)c2)CC1 ZINC000244955826 209027032 /nfs/dbraw/zinc/02/70/32/209027032.db2.gz GBILDUCAARPSDY-HDJSIYSDSA-N 0 0 394.403 2.295 50 30 GEEARN N#Cc1ccsc1NC(=O)COC(=O)[C@H]1CCCN1C(=O)c1cccs1 ZINC000008391704 221039651 /nfs/dbraw/zinc/03/96/51/221039651.db2.gz CJBPLYHHUYPQKR-GFCCVEGCSA-N 0 0 389.458 2.468 50 30 GEEARN COc1ccc(OC)c2c1CN(C(=O)[C@@H](C)Oc1ccc(C#N)cc1)C[C@H]2O ZINC000008705956 221050450 /nfs/dbraw/zinc/05/04/50/221050450.db2.gz PFBUFSCKGGZNLW-CXAGYDPISA-N 0 0 382.416 2.419 50 30 GEEARN N#Cc1nccnc1N1CCN(C(=O)c2ccc(NC(=O)C3CCC3)cc2)CC1 ZINC000055393111 132445785 /nfs/dbraw/zinc/44/57/85/132445785.db2.gz WJMKNVQPZPXKIL-UHFFFAOYSA-N 0 0 390.447 2.049 50 30 GEEARN Cc1ccc(C#N)c(N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)n1 ZINC000091550831 136176651 /nfs/dbraw/zinc/17/66/51/136176651.db2.gz YLBHJHGDICZWCC-NRFANRHFSA-N 0 0 378.480 2.437 50 30 GEEARN CC(C)c1ccc(C#N)c(N2CCn3nc([C@H](O)c4ccnn4C)cc3C2)n1 ZINC000219819732 136204456 /nfs/dbraw/zinc/20/44/56/136204456.db2.gz WREOCDWVDZAUHD-IBGZPJMESA-N 0 0 377.452 2.109 50 30 GEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)cc1 ZINC000002481516 534242804 /nfs/dbraw/zinc/24/28/04/534242804.db2.gz JRQHPWJSRXMKDG-SCLBCKFNSA-N 0 0 395.411 2.432 50 30 GEEARN C#CCCN1CCN(C(=O)C2CCN(C(=O)/C=C\c3ccccc3)CC2)CC1 ZINC000096401894 518249119 /nfs/dbraw/zinc/24/91/19/518249119.db2.gz WMZAFJWEOFZSBH-KTKRTIGZSA-N 0 0 379.504 2.106 50 30 GEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C)c(C)c1 ZINC000100875631 518345214 /nfs/dbraw/zinc/34/52/14/518345214.db2.gz LHEUGMRZQXFZIF-VZCXRCSSSA-N 0 0 399.497 2.341 50 30 GEEARN CC(C)(C)C(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000096514079 518551064 /nfs/dbraw/zinc/55/10/64/518551064.db2.gz DVKBPBDCQCWOBO-GIJQJNRQSA-N 0 0 390.461 2.428 50 30 GEEARN C=CCN(C)S(=O)(=O)c1ccc(NCC(=O)N2CCc3ccccc32)cc1 ZINC000055863667 518744073 /nfs/dbraw/zinc/74/40/73/518744073.db2.gz ANIAIEPMUBMWFT-UHFFFAOYSA-N 0 0 385.489 2.494 50 30 GEEARN CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)Nc1nnc(SCC#N)s1 ZINC000080344102 518817510 /nfs/dbraw/zinc/81/75/10/518817510.db2.gz CBAOOLIQTTYXIN-QMMMGPOBSA-N 0 0 387.512 2.402 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(Cl)c3)c(=O)c21 ZINC000049006586 518836523 /nfs/dbraw/zinc/83/65/23/518836523.db2.gz LXSNTTWZMVEOCL-UHFFFAOYSA-N 0 0 390.852 2.160 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3c(C)cccc3C)c(=O)c21 ZINC000065132949 518836702 /nfs/dbraw/zinc/83/67/02/518836702.db2.gz GVYSECMVQMQJJX-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)COCc2ccccc2)CC1 ZINC000036254707 518916174 /nfs/dbraw/zinc/91/61/74/518916174.db2.gz QKUCZUWFBARGLV-JOCHJYFZSA-N 0 0 399.535 2.208 50 30 GEEARN C=CCNC(=O)c1cnc(N2CCN(c3cccc(C)c3C)CC2)nc1OC ZINC000037524366 518944939 /nfs/dbraw/zinc/94/49/39/518944939.db2.gz UQGASJGYHGTXPX-UHFFFAOYSA-N 0 0 381.480 2.344 50 30 GEEARN C=CCc1cccc(C=Nn2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)c1O ZINC000009312860 519141571 /nfs/dbraw/zinc/14/15/71/519141571.db2.gz DZELXBDZCGZXLH-SSDVNMTOSA-N 0 0 390.399 2.496 50 30 GEEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NC(N)=O ZINC000002622785 519186202 /nfs/dbraw/zinc/18/62/02/519186202.db2.gz AINLYPBVIMWYHA-SNVBAGLBSA-N 0 0 395.872 2.372 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(F)c1 ZINC000100874603 519262518 /nfs/dbraw/zinc/26/25/18/519262518.db2.gz IIYQNEBBULRHFI-JZJYNLBNSA-N 0 0 391.449 2.416 50 30 GEEARN CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(CCC#N)CC3)c2c1 ZINC000036357904 519524292 /nfs/dbraw/zinc/52/42/92/519524292.db2.gz IFWPALRFOKYRSC-LJQANCHMSA-N 0 0 397.479 2.419 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000097968454 519571467 /nfs/dbraw/zinc/57/14/67/519571467.db2.gz LJWGUIXGRDYBRM-RGEMVIMISA-N 0 0 395.550 2.400 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H](CNC(=O)c3ccc(F)cc3)C2)O1 ZINC000014956303 520273132 /nfs/dbraw/zinc/27/31/32/520273132.db2.gz DQCZONQGGLHQOF-AWEZNQCLSA-N 0 0 388.439 2.446 50 30 GEEARN CCOC(=O)C(=C(C)N)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C ZINC000100167727 520398592 /nfs/dbraw/zinc/39/85/92/520398592.db2.gz BAVHAUPPFPOMDI-GXDHUFHOSA-N 0 0 378.429 2.078 50 30 GEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000016741110 521069355 /nfs/dbraw/zinc/06/93/55/521069355.db2.gz PZKJVQWMIJXSJO-PDXPXHEVSA-N 0 0 376.862 2.491 50 30 GEEARN CCOC(=O)c1cc(/C(C)=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)on1 ZINC000001048008 521426372 /nfs/dbraw/zinc/42/63/72/521426372.db2.gz XMCFCBLIIMSDPT-CAOOACKPSA-N 0 0 389.792 2.346 50 30 GEEARN CCOc1ccccc1[C@H](C#Cc1ccc(N)nc1)N1CCC(C(N)=O)CC1 ZINC000095531443 521581421 /nfs/dbraw/zinc/58/14/21/521581421.db2.gz OAYRFRDLEATTIJ-IBGZPJMESA-N 0 0 378.476 2.353 50 30 GEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1 ZINC000033921312 523365417 /nfs/dbraw/zinc/36/54/17/523365417.db2.gz UHGHKAUARBZEGY-QRVIBDJDSA-N 0 0 398.467 2.314 50 30 GEEARN COc1ccc(C(=O)ONC(=N)Cn2nc(C)c(Br)c2C)cc1 ZINC000036612045 523767648 /nfs/dbraw/zinc/76/76/48/523767648.db2.gz VCUPXCVRYLBDFA-UHFFFAOYSA-N 0 0 381.230 2.400 50 30 GEEARN CN(C(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)C1(C#N)CCC1 ZINC000095377686 523841318 /nfs/dbraw/zinc/84/13/18/523841318.db2.gz NYOUBJZDGXVEBL-CYBMUJFWSA-N 0 0 379.258 2.453 50 30 GEEARN CN1CCCc2cc(/C=C3\C(=O)c4ccccc4S(=O)(=O)N3CCO)ccc21 ZINC000013730157 523859658 /nfs/dbraw/zinc/85/96/58/523859658.db2.gz KDPWAHGZUDDRGJ-XMHGGMMESA-N 0 0 398.484 2.289 50 30 GEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000095346223 524381087 /nfs/dbraw/zinc/38/10/87/524381087.db2.gz IAVIITYUVRSLLI-QDASYUEBSA-N 0 0 382.507 2.343 50 30 GEEARN COc1ccc(NN=C2N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)cc1 ZINC000012420764 524381486 /nfs/dbraw/zinc/38/14/86/524381486.db2.gz DDMNFDPNVKQLQN-XLNRJJMWSA-N 0 0 385.376 2.450 50 30 GEEARN COc1ccc(NN=C(C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000001045602 524381683 /nfs/dbraw/zinc/38/16/83/524381683.db2.gz MZHYRLIRVCXZEN-JJIBRWJFSA-N 0 0 382.420 2.363 50 30 GEEARN Cc1cc(C)nc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c[nH]cn2)n1 ZINC000004818550 524577951 /nfs/dbraw/zinc/57/79/51/524577951.db2.gz LDMCAHNTOQFOQP-UHFFFAOYSA-N 0 0 381.415 2.396 50 30 GEEARN Cc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000034898211 525395699 /nfs/dbraw/zinc/39/56/99/525395699.db2.gz GKFIOZSVBNMCFA-UHFFFAOYSA-N 0 0 387.461 2.483 50 30 GEEARN COc1cccc(C[C@@H](C#N)c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)c1 ZINC000025286882 526071193 /nfs/dbraw/zinc/07/11/93/526071193.db2.gz XTGWQBZAMZYHID-HNNXBMFYSA-N 0 0 388.431 2.102 50 30 GEEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000012865984 526386077 /nfs/dbraw/zinc/38/60/77/526386077.db2.gz RXYPDCLZNXRLNY-UHFFFAOYSA-N 0 0 380.491 2.318 50 30 GEEARN N#Cc1cccnc1N1CCC(n2cc(-c3cc(C#CCO)cs3)nn2)CC1 ZINC000091997591 526751650 /nfs/dbraw/zinc/75/16/50/526751650.db2.gz OSADWBCLNPMLSN-UHFFFAOYSA-N 0 0 390.472 2.459 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F ZINC000009359108 526823886 /nfs/dbraw/zinc/82/38/86/526823886.db2.gz MIWZGYPWFWRZAI-INIZCTEOSA-N 0 0 375.352 2.006 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102803141 526950479 /nfs/dbraw/zinc/95/04/79/526950479.db2.gz RLDHVMHVUOJGRX-GROYHEBESA-N 0 0 382.372 2.399 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1 ZINC000102884952 526954173 /nfs/dbraw/zinc/95/41/73/526954173.db2.gz FDKIOXWVTHUTBW-SXWSKBOKSA-N 0 0 379.459 2.240 50 30 GEEARN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)NC1=O)Nc1ccc(Cl)cc1 ZINC000012378593 527184513 /nfs/dbraw/zinc/18/45/13/527184513.db2.gz YIGKJNWYXKCAHC-SECBINFHSA-N 0 0 397.869 2.026 50 30 GEEARN O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1 ZINC000035287187 527250551 /nfs/dbraw/zinc/25/05/51/527250551.db2.gz YIJXLLJMAGHCBC-UHFFFAOYSA-N 0 0 399.472 2.273 50 30 GEEARN CC(=O)N/C(=C\c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000005206495 570250254 /nfs/dbraw/zinc/25/02/54/570250254.db2.gz IFHYCNQWRHREMW-LUJRCDHRSA-N 0 0 383.448 2.438 50 30 GEEARN CC(=O)CC[C@@H]1C(=O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@@H]1C=O)OCCO4 ZINC000254577999 570273921 /nfs/dbraw/zinc/27/39/21/570273921.db2.gz UWEKHUACAASNGY-JAYAMIOFSA-N 0 0 390.476 2.226 50 30 GEEARN C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569104 570283527 /nfs/dbraw/zinc/28/35/27/570283527.db2.gz ZYWCOLUMLXFPQP-NRFANRHFSA-N 0 0 398.415 2.032 50 30 GEEARN N#Cc1c(N)nc2c(c1-c1cnc(NC[C@@H]3CCCO3)nc1)N1CCC2CC1 ZINC000101959125 570306513 /nfs/dbraw/zinc/30/65/13/570306513.db2.gz OMNLLIOVBLKRKO-AWEZNQCLSA-N 0 0 377.452 2.281 50 30 GEEARN C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000007018850 570307790 /nfs/dbraw/zinc/30/77/90/570307790.db2.gz OWDZOWUJBAJZSG-GOSISDBHSA-N 0 0 388.855 2.450 50 30 GEEARN N#Cc1ccc(OC2CCC(NC(=O)Cn3c4ccccc4oc3=O)CC2)nc1 ZINC000121597133 570317746 /nfs/dbraw/zinc/31/77/46/570317746.db2.gz RTVKNRJCHYNXGO-UHFFFAOYSA-N 0 0 392.415 2.368 50 30 GEEARN COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](Oc2cc(C#N)ccn2)C1 ZINC000575613225 570338418 /nfs/dbraw/zinc/33/84/18/570338418.db2.gz PSHXWLFXDZTWDA-OAHLLOKOSA-N 0 0 391.424 2.333 50 30 GEEARN CC(C)c1ccc(OCC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090610521 570386555 /nfs/dbraw/zinc/38/65/55/570386555.db2.gz BWGFNYRIONTHDI-UHFFFAOYSA-N 0 0 380.444 2.486 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000004616690 570388010 /nfs/dbraw/zinc/38/80/10/570388010.db2.gz PEHWKJKBWYNUCY-ZDUSSCGKSA-N 0 0 382.376 2.172 50 30 GEEARN CCCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1ccccc1N(C)C2=O ZINC000004995518 570392222 /nfs/dbraw/zinc/39/22/22/570392222.db2.gz NJMKGGZSPDALAL-QFIPXVFZSA-N 0 0 396.443 2.452 50 30 GEEARN CN(CC(=O)N[C@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N ZINC000013019216 570419039 /nfs/dbraw/zinc/41/90/39/570419039.db2.gz YFWVFLAERBEYIR-HXUWFJFHSA-N 0 0 383.473 2.446 50 30 GEEARN C=C(C)CN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C ZINC000005148199 570427630 /nfs/dbraw/zinc/42/76/30/570427630.db2.gz YPZCLCKNMCAKNS-UHFFFAOYSA-N 0 0 384.484 2.271 50 30 GEEARN NC(=O)c1cc(NN=C2C(=O)N(c3ccccc3)N=C2N)c(Cl)cc1Cl ZINC000005450667 570440464 /nfs/dbraw/zinc/44/04/64/570440464.db2.gz YBUASWRVDPOHHR-LPYMAVHISA-N 0 0 391.218 2.179 50 30 GEEARN C(=N/N=C(c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1ccc2c(c1)OCO2 ZINC000252320582 570441961 /nfs/dbraw/zinc/44/19/61/570441961.db2.gz BMJYEBVBVMSTLQ-HIGHBDNUSA-N 0 0 389.459 2.044 50 30 GEEARN C#CCN(Cc1ccco1)C(=O)NCCS(=O)(=O)Nc1ccc(C)c(F)c1 ZINC000072276939 570462065 /nfs/dbraw/zinc/46/20/65/570462065.db2.gz WGCHEXJIOMPTEU-UHFFFAOYSA-N 0 0 393.440 2.314 50 30 GEEARN Cc1cc(CNC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)ccc1F ZINC000028776511 570464219 /nfs/dbraw/zinc/46/42/19/570464219.db2.gz JIKDQTBWZBNLMI-UHFFFAOYSA-N 0 0 375.425 2.256 50 30 GEEARN Cc1ccc([C@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000024179136 570471690 /nfs/dbraw/zinc/47/16/90/570471690.db2.gz IPDGLTHYDSEWOG-FQEVSTJZSA-N 0 0 385.489 2.219 50 30 GEEARN C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]CCCC)C(=O)[O-])c1 ZINC000005259007 570528199 /nfs/dbraw/zinc/52/81/99/570528199.db2.gz JAASGKKDVUDGDB-OAHLLOKOSA-N 0 0 378.498 2.331 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005322660 570558691 /nfs/dbraw/zinc/55/86/91/570558691.db2.gz BNTCZYKTRORYHC-LTDXQCTPSA-N 0 0 396.534 2.338 50 30 GEEARN CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005377199 570569605 /nfs/dbraw/zinc/56/96/05/570569605.db2.gz VKHCPXLICIZALZ-MDXPNVGLSA-N 0 0 382.507 2.343 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005425901 570590253 /nfs/dbraw/zinc/59/02/53/570590253.db2.gz XSULBANZPFBFGZ-ZQFZRKHZSA-N 0 0 396.490 2.063 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000005165129 570659929 /nfs/dbraw/zinc/65/99/29/570659929.db2.gz YLKIPHNLCGYUNC-UHFFFAOYSA-N 0 0 380.448 2.271 50 30 GEEARN C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000036396508 570680022 /nfs/dbraw/zinc/68/00/22/570680022.db2.gz CRQRZBMLDRRJRH-HNNXBMFYSA-N 0 0 375.494 2.360 50 30 GEEARN CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4cccc(C#N)c4)C3)nn2)n1 ZINC000169777997 570686899 /nfs/dbraw/zinc/68/68/99/570686899.db2.gz GTHVKDANMCYKCQ-HNNXBMFYSA-N 0 0 377.408 2.410 50 30 GEEARN CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1C#N ZINC000006911091 570702793 /nfs/dbraw/zinc/70/27/93/570702793.db2.gz DFEIRLSPPAONBG-UHFFFAOYSA-N 0 0 395.419 2.378 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2cc(C)n3-c2ccccc2OCC)n(C)c1=O ZINC000004370399 570711882 /nfs/dbraw/zinc/71/18/82/570711882.db2.gz ZOZSSWOIXOCWHG-UHFFFAOYSA-N 0 0 379.420 2.032 50 30 GEEARN N#Cc1cccc(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1 ZINC000025221053 570742580 /nfs/dbraw/zinc/74/25/80/570742580.db2.gz KRCNELCTXXGWNR-UHFFFAOYSA-N 0 0 377.416 2.343 50 30 GEEARN COc1ccc([C@@H]2NC3=C(CCC3)[C@]3(C#N)C(OC)(OC)NC(=N)[C@@]23C#N)cc1 ZINC000013115766 570746941 /nfs/dbraw/zinc/74/69/41/570746941.db2.gz NZFBQAOSXCDGTK-SXLOBPIMSA-N 0 0 393.447 2.115 50 30 GEEARN C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101224966 570816524 /nfs/dbraw/zinc/81/65/24/570816524.db2.gz LTAGUYOTAQUQDI-RGEMVIMISA-N 0 0 378.519 2.292 50 30 GEEARN N#Cc1ccccc1NC(=O)CSC1=NC(=O)[C@H](Cc2ccccc2)C(=O)N1 ZINC000004670502 570819112 /nfs/dbraw/zinc/81/91/12/570819112.db2.gz OOLIMLWTXUPWJZ-UHFFFAOYSA-N 0 0 392.440 2.101 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)c1ccccc1NC(=O)Cc1ccccc1 ZINC000007237869 570819529 /nfs/dbraw/zinc/81/95/29/570819529.db2.gz ZNCXWMOBEGOUBI-UHFFFAOYSA-N 0 0 379.416 2.397 50 30 GEEARN N#C[C@@H](C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1 ZINC000102389341 570846879 /nfs/dbraw/zinc/84/68/79/570846879.db2.gz ZCRJSIRNKPEEKH-HZMBPMFUSA-N 0 0 397.378 2.496 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(F)c1 ZINC000032860220 570860547 /nfs/dbraw/zinc/86/05/47/570860547.db2.gz HPVDIAPDDOGTIK-HXUWFJFHSA-N 0 0 381.407 2.182 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2cccs2)CC1 ZINC000007524242 570868202 /nfs/dbraw/zinc/86/82/02/570868202.db2.gz MENZMXQKDBRRBV-UHFFFAOYSA-N 0 0 389.502 2.085 50 30 GEEARN CCS(=O)(=O)C1=CCC(=NC(=O)Cn2c3ccccc3sc2=O)C=C1 ZINC000334158989 570876294 /nfs/dbraw/zinc/87/62/94/570876294.db2.gz RYHPNHKJOULLHY-UHFFFAOYSA-N 0 0 376.459 2.106 50 30 GEEARN N#Cc1cccnc1N1CCC(NC(=O)N2CCC[C@@H](c3ncc[nH]3)C2)CC1 ZINC000584891794 570887411 /nfs/dbraw/zinc/88/74/11/570887411.db2.gz SLXNVLLUWQKKEW-MRXNPFEDSA-N 0 0 379.468 2.234 50 30 GEEARN C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O ZINC000032899001 570888580 /nfs/dbraw/zinc/88/85/80/570888580.db2.gz WNSBREDBJNOITF-KSFYIVLOSA-N 0 0 381.476 2.291 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(OC)ccc2OC)c1=O ZINC000051316029 570907616 /nfs/dbraw/zinc/90/76/16/570907616.db2.gz TWDHJMUORKMRGW-UHFFFAOYSA-N 0 0 395.415 2.005 50 30 GEEARN COc1cccc(C=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O ZINC000252462285 570960757 /nfs/dbraw/zinc/96/07/57/570960757.db2.gz RFUFVGIXVVFNPS-UHFFFAOYSA-N 0 0 376.434 2.172 50 30 GEEARN N#Cc1cccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3[N+](=O)[O-])NC2=O)c1 ZINC000012727778 570972453 /nfs/dbraw/zinc/97/24/53/570972453.db2.gz YJOQBFKUTWGJSY-OAHLLOKOSA-N 0 0 393.359 2.088 50 30 GEEARN C=CCN(C(=O)c1cc(CN2CCCC2)c(CC)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000063884867 570997981 /nfs/dbraw/zinc/99/79/81/570997981.db2.gz FRDIBXWYWYKBSS-MRXNPFEDSA-N 0 0 380.510 2.253 50 30 GEEARN C=CC[N@H+]1C[C@@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)C[C@]2(C(=O)[O-])C1 ZINC000096153344 570998904 /nfs/dbraw/zinc/99/89/04/570998904.db2.gz PDVQOGDGRPUSMT-CRAIPNDOSA-N 0 0 382.382 2.279 50 30 GEEARN COc1ccc(O)c(C=NN=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1 ZINC000252595765 571003708 /nfs/dbraw/zinc/00/37/08/571003708.db2.gz CDLGCPMEDSECLG-UHFFFAOYSA-N 0 0 391.475 2.030 50 30 GEEARN N#Cc1ccccc1NC(=O)c1c(-c2ccccc2)nc2n1CCS2(=O)=O ZINC000046023733 571012977 /nfs/dbraw/zinc/01/29/77/571012977.db2.gz VXFPXUXBXGKUBJ-UHFFFAOYSA-N 0 0 378.413 2.461 50 30 GEEARN O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2cc3c(cc2Cl)OCO3)cc1 ZINC000252612254 571015300 /nfs/dbraw/zinc/01/53/00/571015300.db2.gz IRABQXXSZQMXNA-UHFFFAOYSA-N 0 0 383.769 2.289 50 30 GEEARN O=C(Oc1ccc(C=Nn2cnnc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000252614250 571017459 /nfs/dbraw/zinc/01/74/59/571017459.db2.gz JHPFILNANURGCO-UHFFFAOYSA-N 0 0 382.292 2.196 50 30 GEEARN C=CCn1c(SCC(=O)N(CCC#N)CCC#N)nc2ccccc2c1=O ZINC000012773178 571026515 /nfs/dbraw/zinc/02/65/15/571026515.db2.gz NFDHKNJXJCCRON-UHFFFAOYSA-N 0 0 381.461 2.331 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)[C@H]3CCCC[C@@H]32)cc1Cl ZINC000333421878 647472259 /nfs/dbraw/zinc/47/22/59/647472259.db2.gz IDPNDPGRXALHFV-HOTGVXAUSA-N 0 0 381.885 2.192 50 30 GEEARN N#Cc1ccc(NC(=O)COC(=O)c2n[nH]c(=O)c3ccccc32)cc1Cl ZINC000057840294 230939200 /nfs/dbraw/zinc/93/92/00/230939200.db2.gz JTLPUOKSVBOYEZ-UHFFFAOYSA-N 0 0 382.763 2.244 50 30 GEEARN N#Cc1nccnc1N1CCC(CNC(=O)COc2ccc(Cl)cc2)CC1 ZINC000206602711 231029469 /nfs/dbraw/zinc/02/94/69/231029469.db2.gz VCHPPPZZLTXNED-UHFFFAOYSA-N 0 0 385.855 2.413 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005245732 531518349 /nfs/dbraw/zinc/51/83/49/531518349.db2.gz SZOFLSJRKLCEAJ-OFXSGMSSSA-N 0 0 384.910 2.166 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000005342236 531519137 /nfs/dbraw/zinc/51/91/37/531519137.db2.gz SFOLKTHNRCWAAE-RJUWSTHFSA-N 0 0 394.396 2.207 50 30 GEEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCCC1=O ZINC000003441591 531508404 /nfs/dbraw/zinc/50/84/04/531508404.db2.gz YSBPJBRBHGOSSH-UHFFFAOYSA-N 0 0 377.853 2.477 50 30 GEEARN C#CC(CC)(CC)NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000009153922 206245282 /nfs/dbraw/zinc/24/52/82/206245282.db2.gz RJOCXLWUIYDXGJ-UHFFFAOYSA-N 0 0 387.505 2.156 50 30 GEEARN CC#CC(=O)N1CCC(n2nccc2NC(=O)c2ccc3c(c2)OCO3)CC1 ZINC000012701649 206245359 /nfs/dbraw/zinc/24/53/59/206245359.db2.gz LYWFRGOEKIRDGN-UHFFFAOYSA-N 0 0 380.404 2.051 50 30 GEEARN CC#CC(=O)N1CCC(n2nccc2NC(=O)[C@@H](OC)c2ccccc2)CC1 ZINC000012716998 206245693 /nfs/dbraw/zinc/24/56/93/206245693.db2.gz LQVRDUSPTQEWBF-FQEVSTJZSA-N 0 0 380.448 2.396 50 30 GEEARN C=CCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1 ZINC000010010731 206246224 /nfs/dbraw/zinc/24/62/24/206246224.db2.gz GSYPAPIUSXJCDA-UHFFFAOYSA-N 0 0 389.584 2.369 50 30 GEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)s1 ZINC000016685363 206246463 /nfs/dbraw/zinc/24/64/63/206246463.db2.gz QYEOFBINRMAKLA-QFYYESIMSA-N 0 0 395.510 2.255 50 30 GEEARN C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OCC)c(Cl)c2)C1 ZINC000006698048 206230817 /nfs/dbraw/zinc/23/08/17/206230817.db2.gz CNQVGCRPIBHPPT-CYBMUJFWSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCNC(=O)[C@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000007522376 206236254 /nfs/dbraw/zinc/23/62/54/206236254.db2.gz DXMCWIHXMSJPTH-AWEZNQCLSA-N 0 0 383.448 2.361 50 30 GEEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)[C@H]1CCS(=O)(=O)C1 ZINC000036418873 206264532 /nfs/dbraw/zinc/26/45/32/206264532.db2.gz QOAXEYGLQYECGZ-STQMWFEESA-N 0 0 395.550 2.192 50 30 GEEARN COCc1cc(C)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)c1C#N ZINC000000818465 206324134 /nfs/dbraw/zinc/32/41/34/206324134.db2.gz GVKYSANKZHVBEF-UHFFFAOYSA-N 0 0 375.812 2.476 50 30 GEEARN COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccc(C#N)cc1OC ZINC000009438024 206327207 /nfs/dbraw/zinc/32/72/07/206327207.db2.gz BOMFVIPBKSIGBQ-UHFFFAOYSA-N 0 0 383.404 2.018 50 30 GEEARN O=C1CCCC2=C1[C@H](c1ccc(OC(F)F)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000000921397 206333715 /nfs/dbraw/zinc/33/37/15/206333715.db2.gz SHSFBYFRLOEWHQ-LBPRGKRZSA-N 0 0 375.331 2.229 50 30 GEEARN CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(Br)cc1 ZINC000001438272 206381811 /nfs/dbraw/zinc/38/18/11/206381811.db2.gz VJXMAJFPWGBLMJ-CQSZACIVSA-N 0 0 382.210 2.297 50 30 GEEARN Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2OCCO)cc1 ZINC000003137197 206460162 /nfs/dbraw/zinc/46/01/62/206460162.db2.gz PIAOOFXGNRYVIL-KRWDZBQOSA-N 0 0 383.429 2.348 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@H](c2cccc(F)c2)C1C(=O)c1cccs1 ZINC000010232412 206808376 /nfs/dbraw/zinc/80/83/76/206808376.db2.gz LCJZHMAULKYDGT-CQSZACIVSA-N 0 0 385.380 2.199 50 30 GEEARN CCOc1ccc(CCC2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1 ZINC000009952991 206803979 /nfs/dbraw/zinc/80/39/79/206803979.db2.gz PMEVDVVHPYFQKI-UHFFFAOYSA-N 0 0 396.491 2.204 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 ZINC000009926604 206803996 /nfs/dbraw/zinc/80/39/96/206803996.db2.gz FMMGOHVNMXBJFK-HNNXBMFYSA-N 0 0 386.835 2.303 50 30 GEEARN Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3ccc([N+](=O)[O-])cc3C)c(=O)n2c1 ZINC000016752164 207077866 /nfs/dbraw/zinc/07/78/66/207077866.db2.gz JXDGVLMKKSBYND-UHFFFAOYSA-N 0 0 387.355 2.395 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000019369859 207120047 /nfs/dbraw/zinc/12/00/47/207120047.db2.gz GDIBNECIVAXMBB-SFHVURJKSA-N 0 0 382.416 2.190 50 30 GEEARN COc1cc(CNC(=O)c2sc3nc(N)c(C#N)cc3c2N)cc(OC)c1 ZINC000020029326 207175153 /nfs/dbraw/zinc/17/51/53/207175153.db2.gz QYOARXSHMVGBKA-UHFFFAOYSA-N 0 0 383.433 2.280 50 30 GEEARN COc1ccc(C)cc1CN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1 ZINC000022777076 207261735 /nfs/dbraw/zinc/26/17/35/207261735.db2.gz XMTLVYHVKGAZFZ-OAQYLSRUSA-N 0 0 395.503 2.433 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCC(NC(=O)CCc3ccccc3)CC2)c1 ZINC000032439370 207394676 /nfs/dbraw/zinc/39/46/76/207394676.db2.gz MCBRNQLLIRGUGD-UHFFFAOYSA-N 0 0 397.500 2.460 50 30 GEEARN C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCCC3 ZINC000003601063 207617103 /nfs/dbraw/zinc/61/71/03/207617103.db2.gz UVDFDFJKYPQHLY-UHFFFAOYSA-N 0 0 393.534 2.378 50 30 GEEARN N#Cc1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cc1 ZINC000058280777 207772470 /nfs/dbraw/zinc/77/24/70/207772470.db2.gz AFVWWDIUMUGPNL-HNNXBMFYSA-N 0 0 375.475 2.089 50 30 GEEARN N#Cc1ccccc1N1C[C@H](Cc2ccccc2)N(C(=O)c2cc[nH]n2)CC1=O ZINC000077287309 208037012 /nfs/dbraw/zinc/03/70/12/208037012.db2.gz XSZWKJGTFTYRLL-SFHVURJKSA-N 0 0 385.427 2.382 50 30 GEEARN CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 ZINC000091381039 208117167 /nfs/dbraw/zinc/11/71/67/208117167.db2.gz GKEHJMMWAJVWMD-UHFFFAOYSA-N 0 0 377.448 2.208 50 30 GEEARN Cc1ccc(C(=O)NCCC(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c(O)c1 ZINC000095952843 208241781 /nfs/dbraw/zinc/24/17/81/208241781.db2.gz XUFIZGDNTKWGDR-CQSZACIVSA-N 0 0 395.415 2.263 50 30 GEEARN N#Cc1ccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cc1 ZINC000095525921 208224260 /nfs/dbraw/zinc/22/42/60/208224260.db2.gz PGCTUNZYSZCRMK-UHFFFAOYSA-N 0 0 389.459 2.208 50 30 GEEARN COC(=O)[C@@H](NS(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1 ZINC000096008948 208252683 /nfs/dbraw/zinc/25/26/83/208252683.db2.gz TVIYGOHHBBSOTG-KRWDZBQOSA-N 0 0 388.445 2.382 50 30 GEEARN C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(N)=O ZINC000002862079 208866090 /nfs/dbraw/zinc/86/60/90/208866090.db2.gz IYUHUIGGOLKGJO-UHFFFAOYSA-N 0 0 383.271 2.383 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@H]2Cc3ccccc3CO2)CC1 ZINC000239578937 209017466 /nfs/dbraw/zinc/01/74/66/209017466.db2.gz DBKXQFYZQKZHNC-ZHALLVOQSA-N 0 0 378.432 2.296 50 30 GEEARN COc1cccc(OCC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1 ZINC000245070539 209026107 /nfs/dbraw/zinc/02/61/07/209026107.db2.gz QODUVAIYOABSEZ-SHTZXODSSA-N 0 0 382.420 2.242 50 30 GEEARN Cn1ccc2cc([C@H](O)CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21 ZINC000245173986 209026291 /nfs/dbraw/zinc/02/62/91/209026291.db2.gz YFFDNLCRINFGRI-GOSISDBHSA-N 0 0 396.834 2.492 50 30 GEEARN CC(C)[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000065212978 136160214 /nfs/dbraw/zinc/16/02/14/136160214.db2.gz IYAWDFPHCMVOCU-HXUWFJFHSA-N 0 0 391.475 2.056 50 30 GEEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCO[C@@H](Cn2cccn2)C1 ZINC000426420829 533715636 /nfs/dbraw/zinc/71/56/36/533715636.db2.gz UTFJEOYPDYZUKC-QGZVFWFLSA-N 0 0 377.448 2.336 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 ZINC000024859879 518289238 /nfs/dbraw/zinc/28/92/38/518289238.db2.gz SSSINIFNMJMZIB-UHFFFAOYSA-N 0 0 386.429 2.012 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 ZINC000016261359 518290183 /nfs/dbraw/zinc/29/01/83/518290183.db2.gz NDPQJEWWUHWFOZ-UHFFFAOYSA-N 0 0 394.355 2.172 50 30 GEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1 ZINC000035476270 518328231 /nfs/dbraw/zinc/32/82/31/518328231.db2.gz RSPQSNFJPTYASH-INIZCTEOSA-N 0 0 399.414 2.105 50 30 GEEARN CC(=O)c1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1 ZINC000004807808 518423783 /nfs/dbraw/zinc/42/37/83/518423783.db2.gz NCXSCAZIHJKMTH-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)c(C)n32)n(C)c1=O ZINC000012373984 518637290 /nfs/dbraw/zinc/63/72/90/518637290.db2.gz ZIPCUXBNCGMKQZ-UHFFFAOYSA-N 0 0 377.448 2.391 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 ZINC000055089912 518765682 /nfs/dbraw/zinc/76/56/82/518765682.db2.gz UFJWTWAKGZTPBB-QGZVFWFLSA-N 0 0 379.863 2.370 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(Cl)cc3)c(=O)c21 ZINC000049006592 518836960 /nfs/dbraw/zinc/83/69/60/518836960.db2.gz OZBTVGCVQUWLPM-UHFFFAOYSA-N 0 0 390.852 2.160 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969716 518854804 /nfs/dbraw/zinc/85/48/04/518854804.db2.gz KLROTENJMRFHNU-FQEVSTJZSA-N 0 0 396.491 2.116 50 30 GEEARN C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000002064503 518887567 /nfs/dbraw/zinc/88/75/67/518887567.db2.gz DPKPENILJGRJIA-UHFFFAOYSA-N 0 0 375.406 2.092 50 30 GEEARN C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c32)CC[C@@H](C)C4)CC1 ZINC000057350598 518891132 /nfs/dbraw/zinc/89/11/32/518891132.db2.gz XMMWHXCMIPBIMR-CQSZACIVSA-N 0 0 385.537 2.240 50 30 GEEARN C=CCNC(=O)N1CCN([C@@H](C(=O)N2CCCC[C@H]2C)C2CCCC2)CC1 ZINC000036310800 518905382 /nfs/dbraw/zinc/90/53/82/518905382.db2.gz GAZFECPSAQCEID-IEBWSBKVSA-N 0 0 376.545 2.459 50 30 GEEARN C=CCNC(=O)c1cnc(N2CCN(c3c(C)cccc3C)CC2)nc1OC ZINC000037524351 518945539 /nfs/dbraw/zinc/94/55/39/518945539.db2.gz VXXNLDOKWASZFN-UHFFFAOYSA-N 0 0 381.480 2.344 50 30 GEEARN C=CCNC(=O)c1sc2ncnc(NCCCN3CCOCC3)c2c1C ZINC000019852009 518947437 /nfs/dbraw/zinc/94/74/37/518947437.db2.gz OLRRWTMNLPSRCY-UHFFFAOYSA-N 0 0 375.498 2.050 50 30 GEEARN C=CCOC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCCC3 ZINC000036159463 518984170 /nfs/dbraw/zinc/98/41/70/518984170.db2.gz UQUZPQXRKXSWNV-AWEZNQCLSA-N 0 0 389.521 2.415 50 30 GEEARN CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1 ZINC000066396439 519047341 /nfs/dbraw/zinc/04/73/41/519047341.db2.gz HTTCWJMTNSAVIT-IIBYNOLFSA-N 0 0 382.464 2.385 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000016741165 519356319 /nfs/dbraw/zinc/35/63/19/519356319.db2.gz SDNUEOONSXNEKS-JPHUNPSUSA-N 0 0 378.397 2.327 50 30 GEEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 ZINC000012364238 519691614 /nfs/dbraw/zinc/69/16/14/519691614.db2.gz DAUKFMFYVDVXAL-PIGZYNQJSA-N 0 0 388.386 2.088 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032668196 519807531 /nfs/dbraw/zinc/80/75/31/519807531.db2.gz HLQWZBLCMCUZRM-QGZVFWFLSA-N 0 0 383.418 2.277 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl ZINC000018952753 519807704 /nfs/dbraw/zinc/80/77/04/519807704.db2.gz HUFCHSLBHYKRSV-KPZWWZAWSA-N 0 0 379.844 2.056 50 30 GEEARN CC(C)c1ccc(Cn2nccc2NC(=O)C(=O)Nc2cnn(CC#N)c2)cc1 ZINC000095461246 519836603 /nfs/dbraw/zinc/83/66/03/519836603.db2.gz VBLRSUQKSRDXOG-UHFFFAOYSA-N 0 0 391.435 2.352 50 30 GEEARN CCCNC(=O)C1=Nc2nnnn2[C@H](c2ccccc2)C1C(=O)c1ccccc1 ZINC000020720878 519866514 /nfs/dbraw/zinc/86/65/14/519866514.db2.gz CQDIERLMWDFLIC-GOSISDBHSA-N 0 0 388.431 2.351 50 30 GEEARN CCN(CC)c1nc(O)c(CC(=O)Nc2cccc(C(=O)OCC#N)c2)s1 ZINC000005832323 520567736 /nfs/dbraw/zinc/56/77/36/520567736.db2.gz LWTFRVATAHJWDO-CQSZACIVSA-N 0 0 388.449 2.035 50 30 GEEARN CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N ZINC000003355278 522671891 /nfs/dbraw/zinc/67/18/91/522671891.db2.gz UBJQPCIOKNXUQZ-UHFFFAOYSA-N 0 0 385.280 2.430 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@@H]1c1ccc(SC)cc1 ZINC000009576701 522898039 /nfs/dbraw/zinc/89/80/39/522898039.db2.gz MHANEJREYGMDDP-INIZCTEOSA-N 0 0 398.484 2.372 50 30 GEEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O ZINC000006728404 522918230 /nfs/dbraw/zinc/91/82/30/522918230.db2.gz OWHAUMRQGKDHIG-KPZWWZAWSA-N 0 0 383.400 2.360 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102801779 523375975 /nfs/dbraw/zinc/37/59/75/523375975.db2.gz VZTLUJNLEYCROP-GROYHEBESA-N 0 0 398.371 2.017 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009329688 523560029 /nfs/dbraw/zinc/56/00/29/523560029.db2.gz YZRVSPRSRFHETJ-QGZVFWFLSA-N 0 0 398.371 2.174 50 30 GEEARN COC(=O)[C@@H]1C(=O)C(=CNCCc2ccc(OC)c(OC)c2)C(=O)CC1(C)C ZINC000100746333 523660981 /nfs/dbraw/zinc/66/09/81/523660981.db2.gz KHVCOTSEDNAVFW-FFWXCITRSA-N 0 0 389.448 2.077 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000103961895 523791166 /nfs/dbraw/zinc/79/11/66/523791166.db2.gz IKQABJIFVZRXKK-SELCWUDQSA-N 0 0 383.400 2.469 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000016741193 523818780 /nfs/dbraw/zinc/81/87/80/523818780.db2.gz WZKHNUJEAGAYLU-QCKMOMRKSA-N 0 0 382.507 2.261 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000016741195 523819620 /nfs/dbraw/zinc/81/96/20/523819620.db2.gz WZKHNUJEAGAYLU-ZMCZCCMCSA-N 0 0 382.507 2.261 50 30 GEEARN COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000013583265 523971228 /nfs/dbraw/zinc/97/12/28/523971228.db2.gz YFOAOCKUMBFALW-ZNMIVQPWSA-N 0 0 384.436 2.040 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000034871989 524033658 /nfs/dbraw/zinc/03/36/58/524033658.db2.gz YYCRPRWJXSWADQ-YLCCHKQJSA-N 0 0 397.519 2.190 50 30 GEEARN COc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000095346224 524381701 /nfs/dbraw/zinc/38/17/01/524381701.db2.gz IAVIITYUVRSLLI-WTIYMYMHSA-N 0 0 382.507 2.343 50 30 GEEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2c[nH]c3ccccc23)cc1C ZINC000022625310 524996625 /nfs/dbraw/zinc/99/66/25/524996625.db2.gz KJDRHYRCTPDQOO-UHFFFAOYSA-N 0 0 386.477 2.321 50 30 GEEARN Cc1ccc(S(=O)(=O)N=C(N)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000013366816 525484160 /nfs/dbraw/zinc/48/41/60/525484160.db2.gz JEAKZNWRJOQEAH-UHFFFAOYSA-N 0 0 386.521 2.437 50 30 GEEARN C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)NC1(C#N)CCCCC1 ZINC000004351836 525890585 /nfs/dbraw/zinc/89/05/85/525890585.db2.gz YRGZCOAFYRNDPF-AWEZNQCLSA-N 0 0 397.431 2.228 50 30 GEEARN C[C@H](OC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)C(=O)c1ccccc1 ZINC000032724545 525893016 /nfs/dbraw/zinc/89/30/16/525893016.db2.gz HAYWKLIHCSJSKZ-AWEZNQCLSA-N 0 0 386.429 2.307 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000104082602 525944663 /nfs/dbraw/zinc/94/46/63/525944663.db2.gz PCYQGPKOWASAGK-GROYHEBESA-N 0 0 382.372 2.317 50 30 GEEARN CSc1nsc(SCC(=O)Nc2nnc(SCC#N)s2)n1 ZINC000067317243 526234193 /nfs/dbraw/zinc/23/41/93/526234193.db2.gz SXUHZLWZLRSVSW-UHFFFAOYSA-N 0 0 376.539 2.458 50 30 GEEARN N#CC1(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)CCCC1 ZINC000022876239 526434423 /nfs/dbraw/zinc/43/44/23/526434423.db2.gz GPQSZPGEJOBKRZ-UHFFFAOYSA-N 0 0 383.521 2.366 50 30 GEEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000004828083 526443504 /nfs/dbraw/zinc/44/35/04/526443504.db2.gz JJEUNASOOJLQCS-UHFFFAOYSA-N 0 0 380.356 2.350 50 30 GEEARN N#C[C@@H](C(=O)CCNS(=O)(=O)c1ccccc1F)c1nc2ccccc2[nH]1 ZINC000032682237 526490077 /nfs/dbraw/zinc/49/00/77/526490077.db2.gz GMPHCONHXWDDRL-LBPRGKRZSA-N 0 0 386.408 2.247 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1 ZINC000009358636 526825127 /nfs/dbraw/zinc/82/51/27/526825127.db2.gz VSKYCMSXPQSQDB-INIZCTEOSA-N 0 0 375.352 2.006 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1 ZINC000009328600 526833534 /nfs/dbraw/zinc/83/35/34/526833534.db2.gz AOPHYELNPJEHSH-AWEZNQCLSA-N 0 0 379.459 2.397 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1 ZINC000102932391 526951559 /nfs/dbraw/zinc/95/15/59/526951559.db2.gz GHYFXSDTQDTGFI-HVESIFNPSA-N 0 0 378.388 2.383 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000100466201 526952845 /nfs/dbraw/zinc/95/28/45/526952845.db2.gz YUOPMHCHMOBJSS-IBOXJLQUSA-N 0 0 386.335 2.148 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc(F)c1F)C2=O ZINC000015063595 526978803 /nfs/dbraw/zinc/97/88/03/526978803.db2.gz FPXRCBYGKMKIFS-GOSISDBHSA-N 0 0 384.448 2.295 50 30 GEEARN O=C1c2ccccc2S(=O)(=O)N(CCO)/C1=C/C1=Cc2ccccc2OC1 ZINC000013730518 527136085 /nfs/dbraw/zinc/13/60/85/527136085.db2.gz SOCJKNJEXPIKLM-SFQUDFHCSA-N 0 0 383.425 2.226 50 30 GEEARN O=S(=O)(N=C1NCN(CCc2ccccc2)CN1)c1ccc(Cl)cc1 ZINC000019959295 527206510 /nfs/dbraw/zinc/20/65/10/527206510.db2.gz HNKMGNMXDPBFMJ-UHFFFAOYSA-N 0 0 378.885 2.037 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2nccnc2c1 ZINC000036389698 527371133 /nfs/dbraw/zinc/37/11/33/527371133.db2.gz ZMXXIWAEVKRVBH-UHFFFAOYSA-N 0 0 395.444 2.353 50 30 GEEARN O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1cccc([N+](=O)[O-])c1 ZINC000020486141 527383240 /nfs/dbraw/zinc/38/32/40/527383240.db2.gz CJXGAFOMRIEIIY-UHFFFAOYSA-N 0 0 397.438 2.257 50 30 GEEARN Cc1nn(CC(=N)NOC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1[N+](=O)[O-] ZINC000020607987 527700912 /nfs/dbraw/zinc/70/09/12/527700912.db2.gz HFDINDKBZYXLKL-UHFFFAOYSA-N 0 0 375.429 2.440 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1cc(F)cc(F)c1)c1ccccc1 ZINC000046140722 570213015 /nfs/dbraw/zinc/21/30/15/570213015.db2.gz SWXPLCMDYSLYOX-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN COc1ccccc1-c1nc(NC(=O)Cn2ncc3ccccc3c2=O)n[nH]1 ZINC000048011801 570218064 /nfs/dbraw/zinc/21/80/64/570218064.db2.gz HKCORTAKNUAAPN-UHFFFAOYSA-N 0 0 376.376 2.478 50 30 GEEARN N#CCCN(C(=O)CSc1nnnn1C[C@H]1CCCO1)c1ccc(F)cc1 ZINC000012854505 570267268 /nfs/dbraw/zinc/26/72/68/570267268.db2.gz RRNNOFYZXHNYGP-OAHLLOKOSA-N 0 0 390.444 2.030 50 30 GEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1 ZINC000002459055 570287462 /nfs/dbraw/zinc/28/74/62/570287462.db2.gz YFZMPCHHKOSXMU-QGZVFWFLSA-N 0 0 381.384 2.044 50 30 GEEARN COC[C@@H](C)N1CCN([C@@H](C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1 ZINC000072308094 570302535 /nfs/dbraw/zinc/30/25/35/570302535.db2.gz GQAFRJMSSXLLIF-SJORKVTESA-N 0 0 376.476 2.113 50 30 GEEARN C[C@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1 ZINC000012942959 570315888 /nfs/dbraw/zinc/31/58/88/570315888.db2.gz NXLDSYXQCJNCCF-YVEFUNNKSA-N 0 0 379.372 2.218 50 30 GEEARN CCOC(=O)[C@]1(C#N)[C@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000004568250 570385038 /nfs/dbraw/zinc/38/50/38/570385038.db2.gz KKGGNFRPXOFJLG-OWZUCASDSA-N 0 0 375.421 2.381 50 30 GEEARN CNC(=O)C(=O)C(C(=O)N1CCCCCC1)=C1NC(C)(C)Cc2ccccc21 ZINC000004685910 570393172 /nfs/dbraw/zinc/39/31/72/570393172.db2.gz ZOKYQKQYABRQFR-ISLYRVAYSA-N 0 0 383.492 2.040 50 30 GEEARN Cc1ccc(N(CCC#N)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1C ZINC000012980361 570403200 /nfs/dbraw/zinc/40/32/00/570403200.db2.gz RYEUXPMYZUXBBB-UHFFFAOYSA-N 0 0 397.456 2.395 50 30 GEEARN Cc1c(Cl)cccc1S(=O)(=O)NCC#CCOc1ccccc1C(N)=O ZINC000090743989 570414621 /nfs/dbraw/zinc/41/46/21/570414621.db2.gz ZABYDRADEMEPMM-UHFFFAOYSA-N 0 0 392.864 2.108 50 30 GEEARN N#Cc1cccc(NC(=O)COC(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000072270414 570434784 /nfs/dbraw/zinc/43/47/84/570434784.db2.gz OVQRLSJLERHLMS-UHFFFAOYSA-N 0 0 378.388 2.232 50 30 GEEARN COc1cc(/C=N/N2CCN(c3ccccn3)CC2)cc(OC)c1OC(C)=O ZINC000005829993 570458374 /nfs/dbraw/zinc/45/83/74/570458374.db2.gz CJZYBKWSYGEVCW-HYARGMPZSA-N 0 0 384.436 2.180 50 30 GEEARN COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000006539559 570470603 /nfs/dbraw/zinc/47/06/03/570470603.db2.gz GZSWPHVTCPPMAS-UHFFFAOYSA-N 0 0 382.420 2.380 50 30 GEEARN C#CCNC(=O)CNC(=O)Nc1cccc(C[S@](=O)C2CCCCC2)c1 ZINC000072287026 570477237 /nfs/dbraw/zinc/47/72/37/570477237.db2.gz DUSYBSXZURVIDL-AREMUKBSSA-N 0 0 375.494 2.139 50 30 GEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CC)o2)cc1 ZINC000002720159 570508310 /nfs/dbraw/zinc/50/83/10/570508310.db2.gz HWZOZFASMCJUTP-UHFFFAOYSA-N 0 0 376.438 2.247 50 30 GEEARN C#CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br ZINC000002975263 570538686 /nfs/dbraw/zinc/53/86/86/570538686.db2.gz HFBWUHRJBQLCJC-UHFFFAOYSA-N 0 0 393.262 2.060 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005302583 570550269 /nfs/dbraw/zinc/55/02/69/570550269.db2.gz TVQWRDBNLYKNQK-LXXYJFLHSA-N 0 0 396.534 2.338 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000005377405 570569727 /nfs/dbraw/zinc/56/97/27/570569727.db2.gz DLNYDZSUVYCYMQ-MDXPNVGLSA-N 0 0 398.506 2.105 50 30 GEEARN CC(C)(C)OC(=O)N[C@H](CCCCOS(C)(=O)=O)C(=O)OC(C)(C)C ZINC000038530101 570580390 /nfs/dbraw/zinc/58/03/90/570580390.db2.gz FMTHTICAZFPPEY-GFCCVEGCSA-N 0 0 381.491 2.368 50 30 GEEARN COCCNc1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N ZINC000012421170 570672314 /nfs/dbraw/zinc/67/23/14/570672314.db2.gz ZNMZOVGQBIBKRR-UHFFFAOYSA-N 0 0 376.438 2.056 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1 ZINC000012421029 570672815 /nfs/dbraw/zinc/67/28/15/570672815.db2.gz HPMKWEIZAVGWCZ-UHFFFAOYSA-N 0 0 383.433 2.471 50 30 GEEARN CC(C)c1noc(-c2cn([C@H]3CCN(C(=O)c4ccc(C#N)cc4)C3)nn2)n1 ZINC000169778173 570687415 /nfs/dbraw/zinc/68/74/15/570687415.db2.gz GADUCAAHNREGAG-HNNXBMFYSA-N 0 0 377.408 2.410 50 30 GEEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(Cc1ccccc1C)c3=O ZINC000004386546 570731198 /nfs/dbraw/zinc/73/11/98/570731198.db2.gz WATGQEJGDMCIHX-UHFFFAOYSA-N 0 0 377.448 2.309 50 30 GEEARN N#CC1(NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CCCCC1 ZINC000007018859 570742774 /nfs/dbraw/zinc/74/27/74/570742774.db2.gz KCIKYCXVJNXPPC-OAQYLSRUSA-N 0 0 380.448 2.113 50 30 GEEARN CCOC(=O)c1nn(-c2ccc(F)cc2)c2nc(CC(C)C)c(C#N)c(=O)n12 ZINC000001016938 570746012 /nfs/dbraw/zinc/74/60/12/570746012.db2.gz MGZUHWORKSFNDV-UHFFFAOYSA-N 0 0 383.383 2.266 50 30 GEEARN CCOCCCNc1oc(-c2ccc(S(=O)(=O)N(C)C)cc2)nc1C#N ZINC000036627611 570765443 /nfs/dbraw/zinc/76/54/43/570765443.db2.gz FCVVHXXHSYWKRT-UHFFFAOYSA-N 0 0 378.454 2.302 50 30 GEEARN C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@@H](O)[C@@]12F ZINC000257359158 570786113 /nfs/dbraw/zinc/78/61/13/570786113.db2.gz YUCOGNZKLOYCGL-GZXOWRRFSA-N 0 0 394.483 2.120 50 30 GEEARN COc1cc(C=NN2CCN(c3ccccn3)CC2)cc(OC)c1OC(C)=O ZINC000238882118 570810673 /nfs/dbraw/zinc/81/06/73/570810673.db2.gz CJZYBKWSYGEVCW-UHFFFAOYSA-N 0 0 384.436 2.180 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239377588 570828644 /nfs/dbraw/zinc/82/86/44/570828644.db2.gz OCPOZZKOKGATOY-WEMPKCCASA-N 0 0 386.444 2.493 50 30 GEEARN CCc1nnc2n1N(C(C)=O)C(c1ccc(OC)c(OC)c1)=C(C(C)=O)S2 ZINC000004518306 570834752 /nfs/dbraw/zinc/83/47/52/570834752.db2.gz AXMYLFJBGVJDNX-UHFFFAOYSA-N 0 0 388.449 2.406 50 30 GEEARN COc1ccc(NN=C2C[C@@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000004532178 570846668 /nfs/dbraw/zinc/84/66/68/570846668.db2.gz RZMFFBIAAJKIDF-AEWZPABSSA-N 0 0 379.372 2.075 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](c1nccn1C)c1ccccc1 ZINC000032841820 570850548 /nfs/dbraw/zinc/85/05/48/570850548.db2.gz DOOFBSBCXRUHLQ-FQEVSTJZSA-N 0 0 389.459 2.435 50 30 GEEARN C[C@H]1CCCC[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000032863272 570861655 /nfs/dbraw/zinc/86/16/55/570861655.db2.gz XWZADTUUFBNFEQ-DOTOQJQBSA-N 0 0 390.509 2.153 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 ZINC000034600717 570915929 /nfs/dbraw/zinc/91/59/29/570915929.db2.gz FARNHWJISQHRJI-INIZCTEOSA-N 0 0 375.494 2.408 50 30 GEEARN N#Cc1cccnc1NCCNC(=O)COc1ccc(Br)cc1F ZINC000047252857 570949972 /nfs/dbraw/zinc/94/99/72/570949972.db2.gz AICUOTFLIRBLFI-UHFFFAOYSA-N 0 0 393.216 2.462 50 30 GEEARN COc1cc(C=NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)ccc1O ZINC000252462107 570960671 /nfs/dbraw/zinc/96/06/71/570960671.db2.gz PTMWYYLKJMNQSR-UHFFFAOYSA-N 0 0 384.417 2.099 50 30 GEEARN Cc1ccc(C(=O)N[C@]2(C#N)CCSC2)cc1S(=O)(=O)N1CCCCC1 ZINC000084189984 571008582 /nfs/dbraw/zinc/00/85/82/571008582.db2.gz XYIWHTBQCVGVLV-SFHVURJKSA-N 0 0 393.534 2.299 50 30 GEEARN CN1C(=O)c2ccc(C(=O)NCCSCc3ccccc3C#N)cc2C1=O ZINC000012765434 571015619 /nfs/dbraw/zinc/01/56/19/571015619.db2.gz RVYDGGNCMHJICN-UHFFFAOYSA-N 0 0 379.441 2.447 50 30 GEEARN Cc1ccc(C=NN=C(c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1 ZINC000252615341 571017924 /nfs/dbraw/zinc/01/79/24/571017924.db2.gz JRISZVIHADHYDE-UHFFFAOYSA-N 0 0 394.435 2.125 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(OC)cc1)CC(=O)N2 ZINC000046074511 571019853 /nfs/dbraw/zinc/01/98/53/571019853.db2.gz CPANQKODCSEVAI-GFCCVEGCSA-N 0 0 386.433 2.121 50 30 GEEARN CCNC(=O)[C@H]1CCN(S(=O)(=O)c2sc3ccc(C#N)cc3c2C)C1 ZINC000952964366 654939814 /nfs/dbraw/zinc/93/98/14/654939814.db2.gz CTAGXORLDOVKKI-ZDUSSCGKSA-N 0 0 377.491 2.228 50 30 GEEARN C=CCOC[C@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000036160058 120304787 /nfs/dbraw/zinc/30/47/87/120304787.db2.gz YHZAQPYTSCJKAM-CYBMUJFWSA-N 0 0 375.494 2.025 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005322294 531517751 /nfs/dbraw/zinc/51/77/51/531517751.db2.gz DRJLSAQNUJGWNJ-CUWSIIEESA-N 0 0 384.498 2.469 50 30 GEEARN C=CCSc1nnc(NC(=O)CSCC(=O)Nc2cc(C)on2)s1 ZINC000012972699 531558528 /nfs/dbraw/zinc/55/85/28/531558528.db2.gz XHZVKBZQGWGUKG-UHFFFAOYSA-N 0 0 385.496 2.423 50 30 GEEARN C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)n[nH]c1=S ZINC000005624816 206229035 /nfs/dbraw/zinc/22/90/35/206229035.db2.gz BFSXDOGCKWIMSK-UHFFFAOYSA-N 0 0 389.300 2.368 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2F)n(C)c1=O ZINC000008709831 206244752 /nfs/dbraw/zinc/24/47/52/206244752.db2.gz HJFIRCSYCNYMCZ-CYBMUJFWSA-N 0 0 396.426 2.179 50 30 GEEARN C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1F ZINC000008938713 206246017 /nfs/dbraw/zinc/24/60/17/206246017.db2.gz FKDUZWMFSNWRCP-UHFFFAOYSA-N 0 0 392.452 2.327 50 30 GEEARN C=CCN1C(=O)/C(=C\c2ccn(-c3cccc([N+](=O)[O-])c3)c2)C(=O)NC1=S ZINC000005101827 206229348 /nfs/dbraw/zinc/22/93/48/206229348.db2.gz IDHGGZZAWDLFTK-DHDCSXOGSA-N 0 0 382.401 2.198 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000006594371 206229963 /nfs/dbraw/zinc/22/99/63/206229963.db2.gz NFJKCFBOCYPSFS-UHFFFAOYSA-N 0 0 376.400 2.408 50 30 GEEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2C)cc1OC ZINC000013144219 206247492 /nfs/dbraw/zinc/24/74/92/206247492.db2.gz ZEZCGNDMNSACMS-UHFFFAOYSA-N 0 0 384.436 2.464 50 30 GEEARN C#CCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 ZINC000001108532 206249162 /nfs/dbraw/zinc/24/91/62/206249162.db2.gz PZTQKQCQMYFTSE-SFHVURJKSA-N 0 0 385.217 2.285 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccsc1)c1ccco1 ZINC000244983761 206279925 /nfs/dbraw/zinc/27/99/25/206279925.db2.gz IQCBMRYDWTWTEE-LJQANCHMSA-N 0 0 381.413 2.204 50 30 GEEARN COC(=O)[C@H]1Cc2ccsc2/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000000644717 206311664 /nfs/dbraw/zinc/31/16/64/206311664.db2.gz BLMPITSOBCOFNW-BWVAZPDUSA-N 0 0 378.475 2.475 50 30 GEEARN CCOC(=O)CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccccc2)C1=O ZINC000001142975 206358058 /nfs/dbraw/zinc/35/80/58/206358058.db2.gz KAOVHNJFYJYGKC-CHHLAKQQSA-N 0 0 379.412 2.457 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002227856 206403442 /nfs/dbraw/zinc/40/34/42/206403442.db2.gz JLYDEYGTIRFIEC-HNNXBMFYSA-N 0 0 388.376 2.076 50 30 GEEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1N1C(=O)c2ccccc2C1=O ZINC000003236446 206463266 /nfs/dbraw/zinc/46/32/66/206463266.db2.gz AEVYAOZMBGRGDN-UHFFFAOYSA-N 0 0 376.397 2.020 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1NC2=O ZINC000004023440 206498334 /nfs/dbraw/zinc/49/83/34/206498334.db2.gz HTPACFUSOPMHTM-NRFANRHFSA-N 0 0 382.416 2.283 50 30 GEEARN Cc1sc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C#N)c1C ZINC000004733103 206548802 /nfs/dbraw/zinc/54/88/02/206548802.db2.gz DSJUUYWPHLVDKH-UHFFFAOYSA-N 0 0 375.431 2.020 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1OC ZINC000005516478 206616325 /nfs/dbraw/zinc/61/63/25/206616325.db2.gz FXWDVIKESHPKTP-QCKMOMRKSA-N 0 0 382.507 2.405 50 30 GEEARN CC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000005643045 206622832 /nfs/dbraw/zinc/62/28/32/206622832.db2.gz AWLHKSZQLWZYGD-LSDHHAIUSA-N 0 0 395.550 2.476 50 30 GEEARN CN(/N=C/c1cc2c(cc1Cl)OCO2)C1=NS(=O)(=O)c2ccccc21 ZINC000005879109 206633012 /nfs/dbraw/zinc/63/30/12/206633012.db2.gz BSZLDRJYWWXTMF-QGMBQPNBSA-N 0 0 377.809 2.484 50 30 GEEARN N#Cc1cccc(OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)c1 ZINC000006852041 206685355 /nfs/dbraw/zinc/68/53/55/206685355.db2.gz DIFTXUBMKJUKAR-OAHLLOKOSA-N 0 0 395.440 2.325 50 30 GEEARN N#Cc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000007007466 206700773 /nfs/dbraw/zinc/70/07/73/206700773.db2.gz WWEAYRNSJIWGGW-GOSISDBHSA-N 0 0 382.441 2.277 50 30 GEEARN CCOc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1cccc(OC)c1 ZINC000007462564 206713411 /nfs/dbraw/zinc/71/34/11/206713411.db2.gz UIRPXEDTFRMCBW-UHFFFAOYSA-N 0 0 397.431 2.441 50 30 GEEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@H](O)COc2ccc(C#N)cc2)C1=O ZINC000012936194 206955392 /nfs/dbraw/zinc/95/53/92/206955392.db2.gz IEMLXOYTMZVVAJ-LAUBAEHRSA-N 0 0 397.406 2.294 50 30 GEEARN N#Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000021963977 207243130 /nfs/dbraw/zinc/24/31/30/207243130.db2.gz DLCOTUDNTSCQGE-UHFFFAOYSA-N 0 0 387.436 2.234 50 30 GEEARN CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cccc(C#N)c1 ZINC000023617067 207279765 /nfs/dbraw/zinc/27/97/65/207279765.db2.gz RZESGVVHMBKSMZ-UHFFFAOYSA-N 0 0 377.853 2.294 50 30 GEEARN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1 ZINC000040087057 207338319 /nfs/dbraw/zinc/33/83/19/207338319.db2.gz BIXJOLZTCODIOM-UHFFFAOYSA-N 0 0 381.392 2.223 50 30 GEEARN CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1C#N ZINC000029461126 207361752 /nfs/dbraw/zinc/36/17/52/207361752.db2.gz NXCJQSSOCOELBV-UHFFFAOYSA-N 0 0 387.505 2.264 50 30 GEEARN N#Cc1c(F)cccc1NCc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000030770145 207373614 /nfs/dbraw/zinc/37/36/14/207373614.db2.gz GGJZHDTXYNPELN-UHFFFAOYSA-N 0 0 375.425 2.330 50 30 GEEARN CN(CCCc1[nH]nc(N)c1C#N)C(=O)Nc1cnn(Cc2ccccc2)c1 ZINC000095460970 208189149 /nfs/dbraw/zinc/18/91/49/208189149.db2.gz DSCJOEMBRYZEDD-UHFFFAOYSA-N 0 0 378.440 2.205 50 30 GEEARN CCCCc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000095473666 208192731 /nfs/dbraw/zinc/19/27/31/208192731.db2.gz SXKYVMOQJIIMIZ-UHFFFAOYSA-N 0 0 387.480 2.385 50 30 GEEARN N#Cc1ccc(/C=C\C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000096841929 208323567 /nfs/dbraw/zinc/32/35/67/208323567.db2.gz QGJYUCPAEYETOA-HJWRWDBZSA-N 0 0 392.434 2.493 50 30 GEEARN Cc1ccc2nc3c(cc(C#N)c(=N)n3C[C@@H]3COc4ccccc4O3)c(=O)n2c1 ZINC000100671298 208378427 /nfs/dbraw/zinc/37/84/27/208378427.db2.gz VDQXMESSZXXZMD-OAHLLOKOSA-N 0 0 399.410 2.149 50 30 GEEARN CC(=O)c1ccc(N2C(=NC(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101258583 208388980 /nfs/dbraw/zinc/38/89/80/208388980.db2.gz ZPJZNVUXPMEGSV-QDASYUEBSA-N 0 0 380.491 2.147 50 30 GEEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000003000136 208942269 /nfs/dbraw/zinc/94/22/69/208942269.db2.gz SGVOAZBJMPHJGA-UHFFFAOYSA-N 0 0 387.299 2.152 50 30 GEEARN COc1ccc(C(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1OC ZINC000245053414 209026455 /nfs/dbraw/zinc/02/64/55/209026455.db2.gz OTIWODFPTNCWSJ-SHTZXODSSA-N 0 0 382.420 2.485 50 30 GEEARN C=C(C)CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(C)cc2)c(=O)n1C ZINC000008706196 221050528 /nfs/dbraw/zinc/05/05/28/221050528.db2.gz ZOYWGBRLMMQTHB-UHFFFAOYSA-N 0 0 392.463 2.025 50 30 GEEARN N#Cc1ccnc(N2CCN(C(=O)c3cccc(N4CCCC4=O)c3)CC2)c1 ZINC000040051043 132393319 /nfs/dbraw/zinc/39/33/19/132393319.db2.gz BBQNELUFUCYGBL-UHFFFAOYSA-N 0 0 375.432 2.042 50 30 GEEARN COc1cc(CN2CCN(c3cccc(C#N)n3)C[C@@H]2CCO)cc(OC)c1 ZINC000072475918 136171355 /nfs/dbraw/zinc/17/13/55/136171355.db2.gz BVZIAUBJHFLSHA-SFHVURJKSA-N 0 0 382.464 2.044 50 30 GEEARN N#Cc1ccc(N2CCN(C(=O)c3c[nH]nc3-c3cccc(F)c3)CC2)nc1 ZINC000091644784 136176920 /nfs/dbraw/zinc/17/69/20/136176920.db2.gz KJAJJBRBUWIBBQ-UHFFFAOYSA-N 0 0 376.395 2.445 50 30 GEEARN N#Cc1cccnc1N1CCC(NC(=O)c2cc(-c3ccc(O)cc3)n[nH]2)CC1 ZINC000092028556 136177448 /nfs/dbraw/zinc/17/74/48/136177448.db2.gz SDZXJBFJAJTRKB-UHFFFAOYSA-N 0 0 388.431 2.448 50 30 GEEARN C#CCNC(=O)c1ccc(N2CCC[C@@H](c3nnc4n3CCCCC4)C2)nc1 ZINC000072281389 518286378 /nfs/dbraw/zinc/28/63/78/518286378.db2.gz RBWPYRUSZZVWJS-QGZVFWFLSA-N 0 0 378.480 2.147 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccccc2)cc1 ZINC000036393621 518290332 /nfs/dbraw/zinc/29/03/32/518290332.db2.gz XMXVKYJVMSPJRT-UHFFFAOYSA-N 0 0 394.456 2.095 50 30 GEEARN C=C(C)CN(CC)C(=O)COC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1 ZINC000020973489 518591971 /nfs/dbraw/zinc/59/19/71/518591971.db2.gz CBRDQGIIOLIXPD-HNNXBMFYSA-N 0 0 381.860 2.407 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(OC)c2)n(C)c1=O ZINC000012374036 518637745 /nfs/dbraw/zinc/63/77/45/518637745.db2.gz VJWHRHHTJNDOOW-AWEZNQCLSA-N 0 0 395.463 2.269 50 30 GEEARN C=CCN(C(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2)[C@H]1CCS(=O)(=O)C1 ZINC000057238635 518739923 /nfs/dbraw/zinc/73/99/23/518739923.db2.gz NCNWCJQKBYCAIF-KRWDZBQOSA-N 0 0 399.516 2.485 50 30 GEEARN C=CCN1C(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)C(=O)NC1=S ZINC000015012423 518832389 /nfs/dbraw/zinc/83/23/89/518832389.db2.gz CKUMOTRKQILGQL-FLIBITNWSA-N 0 0 394.294 2.328 50 30 GEEARN C=CCN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CCC3)C(C(=O)OCC)=C1N ZINC000020609280 518877520 /nfs/dbraw/zinc/87/75/20/518877520.db2.gz QRNCNWIEVKCHKK-QFIPXVFZSA-N 0 0 394.427 2.228 50 30 GEEARN C=CCNC(=O)[C@@H]1C[C@@H](c2ccc(OC)c(OC)c2)CN(C(=O)NCC)C1 ZINC000034710998 518921086 /nfs/dbraw/zinc/92/10/86/518921086.db2.gz IELKFNCXDGHZCW-HZPDHXFCSA-N 0 0 375.469 2.141 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([C@H]3CCCO3)CC2)c1 ZINC000097104276 518957169 /nfs/dbraw/zinc/95/71/69/518957169.db2.gz XXOHRTUCASXMNF-GOSISDBHSA-N 0 0 378.494 2.182 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102002683 518977325 /nfs/dbraw/zinc/97/73/25/518977325.db2.gz OCPOZZKOKGATOY-IWQHBPENSA-N 0 0 386.444 2.493 50 30 GEEARN C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000020461019 519038920 /nfs/dbraw/zinc/03/89/20/519038920.db2.gz JBIWUFNXTSISMG-SFHVURJKSA-N 0 0 388.445 2.417 50 30 GEEARN C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)N1CCOCC1 ZINC000005106748 519153930 /nfs/dbraw/zinc/15/39/30/519153930.db2.gz CAEJBANOSBHTDS-UHFFFAOYSA-N 0 0 384.461 2.015 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2ccccc2C)c(=O)c1=O ZINC000033272485 519264792 /nfs/dbraw/zinc/26/47/92/519264792.db2.gz RPBOIEPJAKGSSI-UHFFFAOYSA-N 0 0 377.444 2.364 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000017028165 519447652 /nfs/dbraw/zinc/44/76/52/519447652.db2.gz KZTNTBYIVKEAOJ-WTIYMYMHSA-N 0 0 381.523 2.010 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314261 519571971 /nfs/dbraw/zinc/57/19/71/519571971.db2.gz PGPFCWYLJXFZCM-IUTYPILCSA-N 0 0 384.498 2.469 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000097968455 519572096 /nfs/dbraw/zinc/57/20/96/519572096.db2.gz LJWGUIXGRDYBRM-SVQNHAPJSA-N 0 0 395.550 2.400 50 30 GEEARN CC(NCCN1CCN(C(=O)c2ccccc2)CC1)=C1C(=O)CC(C)(C)CC1=O ZINC000101392059 520174548 /nfs/dbraw/zinc/17/45/48/520174548.db2.gz AAAHYLMDAXHEQV-UHFFFAOYSA-N 0 0 397.519 2.266 50 30 GEEARN CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC(C#N)CC2)cc1 ZINC000058264539 520793475 /nfs/dbraw/zinc/79/34/75/520793475.db2.gz MHVSKRRWZZUUTN-UHFFFAOYSA-N 0 0 378.498 2.162 50 30 GEEARN CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1 ZINC000012606116 522153120 /nfs/dbraw/zinc/15/31/20/522153120.db2.gz KUHOBIHLFWRJEX-UHFFFAOYSA-N 0 0 386.477 2.476 50 30 GEEARN COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004812068 523355041 /nfs/dbraw/zinc/35/50/41/523355041.db2.gz IARLRNWNOALTBP-HRCADAONSA-N 0 0 397.479 2.003 50 30 GEEARN COc1ccc(C(=N)NOC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000004553345 523371487 /nfs/dbraw/zinc/37/14/87/523371487.db2.gz PFYWCUYTYMMYSJ-UHFFFAOYSA-N 0 0 390.392 2.207 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102873237 523377431 /nfs/dbraw/zinc/37/74/31/523377431.db2.gz MCDQHQWGKFFCFF-HVESIFNPSA-N 0 0 398.371 2.017 50 30 GEEARN C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)ONC(=N)c1cccs1 ZINC000036612186 525207291 /nfs/dbraw/zinc/20/72/91/525207291.db2.gz BNALZAFKFTXDHR-VIFPVBQESA-N 0 0 396.266 2.493 50 30 GEEARN Cc1ccccc1NC(=O)C=C(N)NOC(=O)[C@H]1CCCN1C(=O)c1ccco1 ZINC000014074950 525230888 /nfs/dbraw/zinc/23/08/88/525230888.db2.gz SCWPBUAPVPRIHY-OAHLLOKOSA-N 0 0 398.419 2.037 50 30 GEEARN COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4cccc(OC)c4OC)c3=O)c2c1 ZINC000013549688 525480355 /nfs/dbraw/zinc/48/03/55/525480355.db2.gz WORPHWFFJBVXRA-UFFVCSGVSA-N 0 0 394.387 2.079 50 30 GEEARN COc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000103729950 526138201 /nfs/dbraw/zinc/13/82/01/526138201.db2.gz FMJRVLCLDQSRMQ-AYGAQVIVSA-N 0 0 382.507 2.343 50 30 GEEARN N#CCCN(CCC#N)C(=O)COC(=O)c1cc(F)ccc1Br ZINC000022886561 526455132 /nfs/dbraw/zinc/45/51/32/526455132.db2.gz ZIYFFZDXEYTQRY-UHFFFAOYSA-N 0 0 382.189 2.401 50 30 GEEARN C=CCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccccc3)C2=C)CC1 ZINC000065271889 526612919 /nfs/dbraw/zinc/61/29/19/526612919.db2.gz XUESMWOEUQOBPB-UHFFFAOYSA-N 0 0 388.493 2.109 50 30 GEEARN N=C(NOC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1)c1ccccn1 ZINC000013598782 526811132 /nfs/dbraw/zinc/81/11/32/526811132.db2.gz TYDGXBNLYXHTLX-UHFFFAOYSA-N 0 0 382.807 2.422 50 30 GEEARN C#CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC=C)=C1C ZINC000020569036 526915290 /nfs/dbraw/zinc/91/52/90/526915290.db2.gz JNJMCNADPHDMMY-NRFANRHFSA-N 0 0 375.384 2.002 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1)c1ccccc1 ZINC000102930555 526951604 /nfs/dbraw/zinc/95/16/04/526951604.db2.gz OMTYJNCCLPTHLL-LFVOPCPISA-N 0 0 396.443 2.424 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1 ZINC000102553099 526952556 /nfs/dbraw/zinc/95/25/56/526952556.db2.gz AQQANCVMNADDDH-UYTDBDHRSA-N 0 0 391.807 2.364 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F ZINC000102562068 526954515 /nfs/dbraw/zinc/95/45/15/526954515.db2.gz ODYAGOOBVXZZOE-IBOXJLQUSA-N 0 0 391.420 2.318 50 30 GEEARN Cn1c(=O)[nH]cc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c1=O ZINC000098056556 527020961 /nfs/dbraw/zinc/02/09/61/527020961.db2.gz KADSVPIJPIVSKN-KTKRTIGZSA-N 0 0 399.410 2.217 50 30 GEEARN O=C(/C=C/c1ccc(F)c(F)c1)c1cccc(S(=O)(=O)N2CCNCC2)c1 ZINC000036403715 527610506 /nfs/dbraw/zinc/61/05/06/527610506.db2.gz HBMKVSAVXJXJFG-FNORWQNLSA-N 0 0 392.427 2.455 50 30 GEEARN O=C(C#Cc1ccccc1)N1CCC[C@@H](CNS(=O)(=O)Cc2ccccc2)C1 ZINC000012708148 527663809 /nfs/dbraw/zinc/66/38/09/527663809.db2.gz MANLUDBHBMNWMY-NRFANRHFSA-N 0 0 396.512 2.396 50 30 GEEARN O=C(C#Cc1ccccc1)N1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 ZINC000012751671 570238510 /nfs/dbraw/zinc/23/85/10/570238510.db2.gz QQONNQNTSGIYRQ-SFHVURJKSA-N 0 0 392.459 2.073 50 30 GEEARN C=CCn1c(SCC(=O)NC2CCN(C(=O)OCC)CC2)nnc1C1CC1 ZINC000014248852 570244633 /nfs/dbraw/zinc/24/46/33/570244633.db2.gz QLEDOODCOFUMBB-UHFFFAOYSA-N 0 0 393.513 2.171 50 30 GEEARN COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC ZINC000001153268 570249546 /nfs/dbraw/zinc/24/95/46/570249546.db2.gz VPFPADAQJZNALP-LSHDLFTRSA-N 0 0 381.392 2.195 50 30 GEEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCOCC1)CCC3 ZINC000000703617 570250458 /nfs/dbraw/zinc/25/04/58/570250458.db2.gz LOOHWRCLAYRLCT-UHFFFAOYSA-N 0 0 391.518 2.084 50 30 GEEARN O=C1C[C@@H]2[C@@H]3C/C(=N\NS(=O)(=O)c4ccccc4)[C@@H]4[C@@H]5C=C[C@H]6[C@@H]5[C@@H]([C@H]2[C@H]16)[C@H]34 ZINC000257347113 570273931 /nfs/dbraw/zinc/27/39/31/570273931.db2.gz UQMGUOLDODRTPZ-JBVBXRNYSA-N 0 0 394.496 2.470 50 30 GEEARN C=CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1NC(N)=C2C(=O)OC(C)C ZINC000020569105 570283680 /nfs/dbraw/zinc/28/36/80/570283680.db2.gz ZYWCOLUMLXFPQP-OAQYLSRUSA-N 0 0 398.415 2.032 50 30 GEEARN Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000012949550 570317796 /nfs/dbraw/zinc/31/77/96/570317796.db2.gz ACMQABASMZCFPH-UHFFFAOYSA-N 0 0 392.375 2.069 50 30 GEEARN COC(=O)C1=C(C(=O)OC)[C@](C#N)(c2ccccc2)O[C@]1(C#N)c1ccccc1 ZINC000004146984 570359896 /nfs/dbraw/zinc/35/98/96/570359896.db2.gz ZROWRPTXENACIZ-SZPZYZBQSA-N 0 0 388.379 2.497 50 30 GEEARN O=C1c2cccc3cccc(c32)C(=O)N1CCS(=O)(=O)OCC(F)(F)F ZINC000004174241 570360822 /nfs/dbraw/zinc/36/08/22/570360822.db2.gz QDKJNXCOKPCTRR-UHFFFAOYSA-N 0 0 387.335 2.345 50 30 GEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1OC ZINC000005323010 570434104 /nfs/dbraw/zinc/43/41/04/570434104.db2.gz NAIXRADEARQRQM-MRXNPFEDSA-N 0 0 389.404 2.177 50 30 GEEARN C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000005218659 570513581 /nfs/dbraw/zinc/51/35/81/570513581.db2.gz SSUJRSRJSRUEIL-LJQANCHMSA-N 0 0 384.342 2.242 50 30 GEEARN CN(C)c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000005231384 570523284 /nfs/dbraw/zinc/52/32/84/570523284.db2.gz DHBPKBJWSJXPQW-OAHLLOKOSA-N 0 0 380.448 2.330 50 30 GEEARN C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000005239213 570524441 /nfs/dbraw/zinc/52/44/41/570524441.db2.gz OSLHOPISHWNEHA-ZFWWWQNUSA-N 0 0 381.388 2.070 50 30 GEEARN COc1ccc(CC[NH2+][C@H](CC(=O)Nc2ccccc2C#N)C(=O)[O-])cc1OC ZINC000005258625 570527858 /nfs/dbraw/zinc/52/78/58/570527858.db2.gz TVWKUQRMDJCXNQ-QGZVFWFLSA-N 0 0 397.431 2.190 50 30 GEEARN CCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008386824 570530481 /nfs/dbraw/zinc/53/04/81/570530481.db2.gz PZFGYZPCFHBMRP-UHFFFAOYSA-N 0 0 396.513 2.439 50 30 GEEARN C=CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000005262185 570531614 /nfs/dbraw/zinc/53/16/14/570531614.db2.gz IIBBXEMAAMLAPK-UHFFFAOYSA-N 0 0 387.461 2.039 50 30 GEEARN CC(C)[C@H](CC#N)OC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000072310792 570537061 /nfs/dbraw/zinc/53/70/61/570537061.db2.gz MUIYCQUPHMSRGA-HNNXBMFYSA-N 0 0 381.450 2.493 50 30 GEEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCc2ccccc21 ZINC000005350284 570562897 /nfs/dbraw/zinc/56/28/97/570562897.db2.gz YIWIZSFQSPUNOM-NRFANRHFSA-N 0 0 392.503 2.275 50 30 GEEARN COc1ccc([C@@H]2NC3=C(CCC3)[C@@]3(C#N)C(OC)(OC)NC(=N)[C@]23C#N)cc1 ZINC000004325899 570566846 /nfs/dbraw/zinc/56/68/46/570566846.db2.gz NZFBQAOSXCDGTK-YSIASYRMSA-N 0 0 393.447 2.115 50 30 GEEARN O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000005600132 570667023 /nfs/dbraw/zinc/66/70/23/570667023.db2.gz AZKAOTALLSJAEN-LBPRGKRZSA-N 0 0 388.221 2.390 50 30 GEEARN CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N ZINC000012421107 570672800 /nfs/dbraw/zinc/67/28/00/570672800.db2.gz RFBGNBPGHUQUJY-ZDUSSCGKSA-N 0 0 390.465 2.445 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccccc2OCC)n(C)c1=O ZINC000004370401 570711991 /nfs/dbraw/zinc/71/19/91/570711991.db2.gz KPNQJWJXTAMLKV-UHFFFAOYSA-N 0 0 393.447 2.422 50 30 GEEARN N#CC1(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CCCCC1 ZINC000007018858 570742920 /nfs/dbraw/zinc/74/29/20/570742920.db2.gz KCIKYCXVJNXPPC-NRFANRHFSA-N 0 0 380.448 2.113 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@H](c2ccccc2)C1C(=O)c1ccc(C)cc1 ZINC000013132370 570763272 /nfs/dbraw/zinc/76/32/72/570763272.db2.gz VFDULVPMJZSIHN-QGZVFWFLSA-N 0 0 375.388 2.306 50 30 GEEARN Cc1cc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)no1 ZINC000018169641 570807267 /nfs/dbraw/zinc/80/72/67/570807267.db2.gz NGENINLSYMKBBZ-LBPRGKRZSA-N 0 0 394.416 2.005 50 30 GEEARN C=CCn1c(Cc2csc(NC(=O)c3cnn4cccnc34)n2)n[nH]c1=S ZINC000032787063 570809548 /nfs/dbraw/zinc/80/95/48/570809548.db2.gz IFCCAOBGSCNLLT-UHFFFAOYSA-N 0 0 398.477 2.469 50 30 GEEARN Cn1c(Sc2ncc(-c3ccccc3)n2C2CC2)c(C#N)c(=O)n(C)c1=O ZINC000012547161 570848505 /nfs/dbraw/zinc/84/85/05/570848505.db2.gz MKNFKUSMYOGHRM-UHFFFAOYSA-N 0 0 379.445 2.305 50 30 GEEARN N#Cc1ccc(NCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)cc1 ZINC000012549498 570851761 /nfs/dbraw/zinc/85/17/61/570851761.db2.gz QPADKVDZTSJRIQ-SFHVURJKSA-N 0 0 375.494 2.319 50 30 GEEARN C=CCN(C(=O)CCn1cnc2c(cnn2C)c1=O)c1nc2ccccc2s1 ZINC000032881920 570883910 /nfs/dbraw/zinc/88/39/10/570883910.db2.gz ZJMBGDIBOOTRNL-UHFFFAOYSA-N 0 0 394.460 2.349 50 30 GEEARN C#CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cccc(C)c1 ZINC000012593961 570884282 /nfs/dbraw/zinc/88/42/82/570884282.db2.gz AKZUBBWLZZUDLA-FQEVSTJZSA-N 0 0 395.484 2.115 50 30 GEEARN N#Cc1ccccc1N1CCN(C(=O)NCCC(=O)NC2CCCCC2)CC1 ZINC000584889733 570887692 /nfs/dbraw/zinc/88/76/92/570887692.db2.gz WUZCHILHSUNFJW-UHFFFAOYSA-N 0 0 383.496 2.229 50 30 GEEARN CN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(c2ncccc2C#N)CC1 ZINC000584899982 570892804 /nfs/dbraw/zinc/89/28/04/570892804.db2.gz BSSJWLUWOAEWOC-UHFFFAOYSA-N 0 0 393.447 2.492 50 30 GEEARN N#Cc1ccccc1N1CCCN(CC(=O)NC(=O)NC2CCCCC2)CC1 ZINC000052801015 570908260 /nfs/dbraw/zinc/90/82/60/570908260.db2.gz URDMWAMGTMOTPH-UHFFFAOYSA-N 0 0 383.496 2.229 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCO[C@@H](c2ccccc2)C1 ZINC000017178532 570929079 /nfs/dbraw/zinc/92/90/79/570929079.db2.gz UZRHOCYFAJVYSO-HXUWFJFHSA-N 0 0 392.459 2.077 50 30 GEEARN CN(Cc1ccc(F)cc1F)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000012746894 570990408 /nfs/dbraw/zinc/99/04/08/570990408.db2.gz KEXKHDNMAWBGMK-UHFFFAOYSA-N 0 0 393.415 2.116 50 30 GEEARN COCCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1=O ZINC000004791780 570992686 /nfs/dbraw/zinc/99/26/86/570992686.db2.gz WNQKIHBXDDCVMN-UHFFFAOYSA-N 0 0 381.432 2.192 50 30 GEEARN C=CC[N@H+]1C[C@@H]2CN(C(=O)c3[nH]c(-c4ccccc4)nc3C)C[C@]2(C(=O)[O-])C1 ZINC000096179963 570998951 /nfs/dbraw/zinc/99/89/51/570998951.db2.gz WQOLPOOOYXOUFP-IIBYNOLFSA-N 0 0 380.448 2.030 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 ZINC000007674005 571014752 /nfs/dbraw/zinc/01/47/52/571014752.db2.gz SMDGIMQVBZIFMR-HNNXBMFYSA-N 0 0 393.443 2.317 50 30 GEEARN CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(C)N1 ZINC000007716580 571020024 /nfs/dbraw/zinc/02/00/24/571020024.db2.gz BGYUDJQNVXTGRP-RBUKOAKNSA-N 0 0 385.427 2.103 50 30 GEEARN C=CCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(Br)cc1 ZINC000002916639 642320433 /nfs/dbraw/zinc/32/04/33/642320433.db2.gz YLZGKCLFAQEZDW-CYBMUJFWSA-N 0 0 376.214 2.454 50 30 GEEARN C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc(CC)cc2c1=O ZINC000003396054 642323097 /nfs/dbraw/zinc/32/30/97/642323097.db2.gz CFFUSTIDLKCHQR-UHFFFAOYSA-N 0 0 377.491 2.448 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000225490366 645389012 /nfs/dbraw/zinc/38/90/12/645389012.db2.gz JPQWXSUGWIKMOQ-JTQLQIEISA-N 0 0 384.870 2.295 50 30 GEEARN N#Cc1ccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(Br)cc2)nc1 ZINC000225445967 645389105 /nfs/dbraw/zinc/38/91/05/645389105.db2.gz ULCXXFOYAHBRTD-OAHLLOKOSA-N 0 0 385.221 2.029 50 30 GEEARN COCCn1cnnc1CN(C)C(=O)c1ccc(-c2cccc(C#N)n2)cc1 ZINC000426383762 231211372 /nfs/dbraw/zinc/21/13/72/231211372.db2.gz HSMQGMDVPWPSTA-UHFFFAOYSA-N 0 0 376.420 2.130 50 30 GEEARN Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000017843200 210211681 /nfs/dbraw/zinc/21/16/81/210211681.db2.gz QAJRXGBYMBIBQB-UHFFFAOYSA-N 0 0 386.459 2.405 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000016033525 210183959 /nfs/dbraw/zinc/18/39/59/210183959.db2.gz UNVPUHZRXIYYLI-XFWGSAIBSA-N 0 0 385.379 2.454 50 30 GEEARN CN(Cc1ccccc1N1CCOCC1)S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000015516914 210158558 /nfs/dbraw/zinc/15/85/58/210158558.db2.gz IWTBAEDPSVQMQN-UHFFFAOYSA-N 0 0 385.489 2.357 50 30 GEEARN N#Cc1ccccc1CN1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000015401809 210156372 /nfs/dbraw/zinc/15/63/72/210156372.db2.gz VERGNEQWHCVSOQ-UHFFFAOYSA-N 0 0 383.473 2.142 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)Cn1nnn(-c2ccccc2)c1=O ZINC000014644016 210123516 /nfs/dbraw/zinc/12/35/16/210123516.db2.gz UFZWTKAGBHZDAW-UYRXBGFRSA-N 0 0 375.432 2.310 50 30 GEEARN COc1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N(C)C ZINC000013692093 210080956 /nfs/dbraw/zinc/08/09/56/210080956.db2.gz CTGNORCCEQXELT-UHFFFAOYSA-N 0 0 390.465 2.462 50 30 GEEARN NC(=O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000013116468 210052423 /nfs/dbraw/zinc/05/24/23/210052423.db2.gz CIQWHNGPEZUBJV-BSBNDGSWSA-N 0 0 383.429 2.422 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000013115453 210051002 /nfs/dbraw/zinc/05/10/02/210051002.db2.gz GLGLDJBTKYPSCX-IEAPLQLESA-N 0 0 380.535 2.372 50 30 GEEARN Cc1nn(-c2ccccc2)c(CN2C(=O)c3ccccc3S2(=O)=O)c1C#N ZINC000012893300 210023769 /nfs/dbraw/zinc/02/37/69/210023769.db2.gz FPBDQQQLCGTPCP-UHFFFAOYSA-N 0 0 378.413 2.397 50 30 GEEARN N#Cc1ccc(N2CCC(C(=O)NCCc3ccc4c(c3)OCO4)CC2)nc1 ZINC000012756250 210003133 /nfs/dbraw/zinc/00/31/33/210003133.db2.gz XEMPXVSWUPDTLY-UHFFFAOYSA-N 0 0 378.432 2.257 50 30 GEEARN Cn1c(NCc2ccccc2COc2ccccc2)c(C#N)c(=O)n(C)c1=O ZINC000012616423 209988455 /nfs/dbraw/zinc/98/84/55/209988455.db2.gz YBKAWKZYQKDXMJ-UHFFFAOYSA-N 0 0 376.416 2.147 50 30 GEEARN N#CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000005870677 531521384 /nfs/dbraw/zinc/52/13/84/531521384.db2.gz XJWVFYAEFAGZCO-UHFFFAOYSA-N 0 0 376.356 2.173 50 30 GEEARN CSc1nc(N)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1C#N ZINC000008826554 531546793 /nfs/dbraw/zinc/54/67/93/531546793.db2.gz CPBLTWLJCIJRFE-UHFFFAOYSA-N 0 0 376.423 2.291 50 30 GEEARN N#CCCN(CCC#N)C(=O)CSc1nnnn1-c1cccc(Cl)c1 ZINC000012800337 531556547 /nfs/dbraw/zinc/55/65/47/531556547.db2.gz GNVKRGMRVUEZPL-UHFFFAOYSA-N 0 0 375.845 2.064 50 30 GEEARN C#Cc1cccc(NC(=O)CNC(=O)c2[nH]nc(C3CC3)c2Br)c1 ZINC000057991358 531826770 /nfs/dbraw/zinc/82/67/70/531826770.db2.gz UMSAYHUZPOUZBE-UHFFFAOYSA-N 0 0 387.237 2.399 50 30 GEEARN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)NCCCc1[nH]nc(N)c1C#N ZINC000008013810 209758845 /nfs/dbraw/zinc/75/88/45/209758845.db2.gz UMLJPGPWFFFNOJ-UHFFFAOYSA-N 0 0 392.467 2.429 50 30 GEEARN C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000007166401 209722830 /nfs/dbraw/zinc/72/28/30/209722830.db2.gz NHZQGRICRQIJGC-NRFANRHFSA-N 0 0 376.416 2.440 50 30 GEEARN N#Cc1ccc(COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000006172590 209635049 /nfs/dbraw/zinc/63/50/49/209635049.db2.gz CNGWAQYBAIYQDG-UHFFFAOYSA-N 0 0 379.328 2.196 50 30 GEEARN COc1ccccc1[C@@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O ZINC000003646300 209449927 /nfs/dbraw/zinc/44/99/27/209449927.db2.gz APJMPRMAXGXWEQ-OAHLLOKOSA-N 0 0 387.395 2.247 50 30 GEEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccnc2)c1=O ZINC000002422870 209362654 /nfs/dbraw/zinc/36/26/54/209362654.db2.gz OQPCDOKJUYANHY-WYMPLXKRSA-N 0 0 399.414 2.218 50 30 GEEARN Cn1c2ccccc2nc1-c1c(N)n(C[C@H]2CCCO2)c2nc(C#N)c(C#N)nc12 ZINC000000952397 209283897 /nfs/dbraw/zinc/28/38/97/209283897.db2.gz QQVUPNILRXGJRD-GFCCVEGCSA-N 0 0 398.430 2.490 50 30 GEEARN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)C(=O)NC1=S ZINC000001202768 209169938 /nfs/dbraw/zinc/16/99/38/209169938.db2.gz CKUMOTRKQILGQL-DHZHZOJOSA-N 0 0 394.294 2.328 50 30 GEEARN CCn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)C#Cc1ccccc1)C2 ZINC000014743111 209165687 /nfs/dbraw/zinc/16/56/87/209165687.db2.gz TWKGPXYGWNPQRD-UHFFFAOYSA-N 0 0 376.460 2.075 50 30 GEEARN C=CCNC(=O)NC(=O)CN(Cc1ccc(OC(F)F)c(OC)c1)C1CC1 ZINC000008881778 209161203 /nfs/dbraw/zinc/16/12/03/209161203.db2.gz PYONGSNYZOLYIS-UHFFFAOYSA-N 0 0 383.395 2.273 50 30 GEEARN CCc1ccc(S(=O)(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)s1 ZINC000225490709 211901461 /nfs/dbraw/zinc/90/14/61/211901461.db2.gz CODNWXGSTSGQCV-GFCCVEGCSA-N 0 0 378.479 2.204 50 30 GEEARN C=CCn1c(SCC(=O)N[C@@H](C)COC)nc2sc(CC)cc2c1=O ZINC000006225106 209143557 /nfs/dbraw/zinc/14/35/57/209143557.db2.gz YGWSZGHMVNQJPJ-NSHDSACASA-N 0 0 381.523 2.450 50 30 GEEARN C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OCC)C1 ZINC000006697120 209143263 /nfs/dbraw/zinc/14/32/63/209143263.db2.gz KXXNLAMZMAUCBI-CYBMUJFWSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 ZINC000006855964 209142318 /nfs/dbraw/zinc/14/23/18/209142318.db2.gz PQPAJUZFZPMBGD-UHFFFAOYSA-N 0 0 375.475 2.278 50 30 GEEARN C=CCn1c(C)c(C)n2c3c(nc12)n(C)c(=O)n(CCc1ccccc1)c3=O ZINC000004912426 211556050 /nfs/dbraw/zinc/55/60/50/211556050.db2.gz YWYKZBTVFSTLFN-UHFFFAOYSA-N 0 0 377.448 2.195 50 30 GEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)[C@@H]3COc4ccccc4O3)sc2C1 ZINC000004275227 211540851 /nfs/dbraw/zinc/54/08/51/211540851.db2.gz YTSWFZACSOPJIJ-INIZCTEOSA-N 0 0 383.429 2.303 50 30 GEEARN CCOC(=O)c1ccc(NC2=CC(=O)C(=NNC(=N)N)c3ccccc32)cc1 ZINC000101198555 211397022 /nfs/dbraw/zinc/39/70/22/211397022.db2.gz TYPBWLKJWGOCHV-MOHJPFBDSA-N 0 0 377.404 2.086 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)Cc1ccc(O)c(O)c1 ZINC000096011693 211294797 /nfs/dbraw/zinc/29/47/97/211294797.db2.gz ZINFJMBLCAMOFI-LBPRGKRZSA-N 0 0 393.447 2.309 50 30 GEEARN Cn1cc(C#N)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cccn2)c1 ZINC000095521048 211267267 /nfs/dbraw/zinc/26/72/67/211267267.db2.gz JXGCVRQVVYHIQQ-SFHVURJKSA-N 0 0 388.431 2.326 50 30 GEEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)nc1 ZINC000032879857 210597684 /nfs/dbraw/zinc/59/76/84/210597684.db2.gz XEXLCXFCGONNJZ-UHFFFAOYSA-N 0 0 377.404 2.139 50 30 GEEARN Cc1cc(C(C)(C)C)ccc1OC[C@H](O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O ZINC000031560486 210563128 /nfs/dbraw/zinc/56/31/28/210563128.db2.gz RGCXQDDORYETTC-GOSISDBHSA-N 0 0 397.475 2.262 50 30 GEEARN Cc1noc(C)c1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025162757 210478250 /nfs/dbraw/zinc/47/82/50/210478250.db2.gz XRSACNRLDVCSKZ-UHFFFAOYSA-N 0 0 382.399 2.433 50 30 GEEARN N#Cc1ccnc(N2CCN(Cn3nnn(C4CCCCC4)c3=S)CC2)c1 ZINC000024639684 210468043 /nfs/dbraw/zinc/46/80/43/210468043.db2.gz VKAADMWHPJFPFK-UHFFFAOYSA-N 0 0 384.513 2.361 50 30 GEEARN Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCC(C)C)c2)c(=O)c1C#N ZINC000021354098 210382493 /nfs/dbraw/zinc/38/24/93/210382493.db2.gz OQZANBDRQZZAFX-UHFFFAOYSA-N 0 0 380.448 2.361 50 30 GEEARN C[C@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000020795578 210362020 /nfs/dbraw/zinc/36/20/20/210362020.db2.gz YWNDPKDKGQOYAC-FPTDNZKUSA-N 0 0 388.427 2.303 50 30 GEEARN CCOC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1 ZINC000020622871 210354098 /nfs/dbraw/zinc/35/40/98/210354098.db2.gz ZPLSGGCHEYXOIZ-UHFFFAOYSA-N 0 0 398.507 2.242 50 30 GEEARN Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2cnccn2)c1C#N ZINC000020030926 210312910 /nfs/dbraw/zinc/31/29/10/210312910.db2.gz CEKFHQQAFQCXKX-UHFFFAOYSA-N 0 0 379.376 2.203 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2C)n(C)c1=O ZINC000008725032 221052455 /nfs/dbraw/zinc/05/24/55/221052455.db2.gz ONTZFYUXKSIBFM-UHFFFAOYSA-N 0 0 392.463 2.177 50 30 GEEARN COc1ccc(CNC(=NS(C)(=O)=O)Nc2ccccc2OC)c(OC)c1 ZINC000033116376 533550994 /nfs/dbraw/zinc/55/09/94/533550994.db2.gz YQEFSZCVUSBOCK-UHFFFAOYSA-N 0 0 393.465 2.230 50 30 GEEARN N#Cc1ccnc(N2CCN(C(=O)CCc3ccc4c(c3)OCCO4)CC2)c1 ZINC000040051047 132393258 /nfs/dbraw/zinc/39/32/58/132393258.db2.gz KQUSHJZSTDFZMI-UHFFFAOYSA-N 0 0 378.432 2.006 50 30 GEEARN Cc1ccc(NC(=O)CC(=O)NC2CCN(c3ncccc3C#N)CC2)cc1 ZINC000065427422 136163954 /nfs/dbraw/zinc/16/39/54/136163954.db2.gz ODVBMHVAXZEOMY-UHFFFAOYSA-N 0 0 377.448 2.376 50 30 GEEARN CCc1nc(C)ccc1OCC(=O)N1CCN(c2ccccc2C#N)C(=O)C1 ZINC000082121380 136173864 /nfs/dbraw/zinc/17/38/64/136173864.db2.gz VTSWKFQROMUYIX-UHFFFAOYSA-N 0 0 378.432 2.078 50 30 GEEARN C#CCNC(=O)c1ccc(N2CCC[C@H](c3nnc4n3CCCCC4)C2)nc1 ZINC000072281388 518285911 /nfs/dbraw/zinc/28/59/11/518285911.db2.gz RBWPYRUSZZVWJS-KRWDZBQOSA-N 0 0 378.480 2.147 50 30 GEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)cc1 ZINC000035476269 518329571 /nfs/dbraw/zinc/32/95/71/518329571.db2.gz RSPQSNFJPTYASH-MRXNPFEDSA-N 0 0 399.414 2.105 50 30 GEEARN C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1 ZINC000033271280 518329940 /nfs/dbraw/zinc/32/99/40/518329940.db2.gz UARPCYPGJZCYGJ-MRXNPFEDSA-N 0 0 399.414 2.105 50 30 GEEARN C#CCOc1ccc([N+](=O)[O-])cc1C(c1c(C)[nH][nH]c1=O)c1c(C)[nH][nH]c1=O ZINC000012372104 518331063 /nfs/dbraw/zinc/33/10/63/518331063.db2.gz IACAEVTWZVYGBW-UHFFFAOYSA-N 0 0 383.364 2.261 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC)c(OC)c1)CC(=O)N2 ZINC000021784119 518337575 /nfs/dbraw/zinc/33/75/75/518337575.db2.gz BZGPGOWSCQIJAH-GFCCVEGCSA-N 0 0 385.445 2.377 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl ZINC000055358365 518765174 /nfs/dbraw/zinc/76/51/74/518765174.db2.gz ONRMTLQJINLVSB-QGZVFWFLSA-N 0 0 379.863 2.370 50 30 GEEARN C=CCN1CC[C@@]2(CN(C(=O)c3ccc(C(C)=O)s3)CCN2C)CCC1=O ZINC000095359211 518866996 /nfs/dbraw/zinc/86/69/96/518866996.db2.gz ONIRPAXLYDHKOE-HXUWFJFHSA-N 0 0 389.521 2.276 50 30 GEEARN C=CCNC(=O)CSc1nnc(Cn2nc(C(F)F)cc2C)n1C1CC1 ZINC000002792245 518900162 /nfs/dbraw/zinc/90/01/62/518900162.db2.gz VAFKTCFMTYWLPH-UHFFFAOYSA-N 0 0 382.440 2.498 50 30 GEEARN C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)C(C)C)CC1 ZINC000036209562 518917533 /nfs/dbraw/zinc/91/75/33/518917533.db2.gz WJEGYXZCUYYYQE-INIZCTEOSA-N 0 0 377.510 2.043 50 30 GEEARN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(C2CCCC2)c1=N ZINC000100810888 518932634 /nfs/dbraw/zinc/93/26/34/518932634.db2.gz MNJIAOMVPHBKCQ-UHFFFAOYSA-N 0 0 377.448 2.468 50 30 GEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1F ZINC000012379140 519180856 /nfs/dbraw/zinc/18/08/56/519180856.db2.gz USRHAUODIXZTGP-UHFFFAOYSA-N 0 0 391.472 2.166 50 30 GEEARN C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(CC)cc2c1=O ZINC000003326989 519203305 /nfs/dbraw/zinc/20/33/05/519203305.db2.gz DNYJPNYYBCSBNZ-UHFFFAOYSA-N 0 0 379.507 2.157 50 30 GEEARN C=CCn1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1C1CC1 ZINC000023222799 519207617 /nfs/dbraw/zinc/20/76/17/519207617.db2.gz KTTHHDDTRSYKLP-AWEZNQCLSA-N 0 0 386.477 2.390 50 30 GEEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000008883773 519231582 /nfs/dbraw/zinc/23/15/82/519231582.db2.gz BWJWESGNZWGMCK-ZDUSSCGKSA-N 0 0 395.481 2.480 50 30 GEEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000008425060 519268167 /nfs/dbraw/zinc/26/81/67/519268167.db2.gz DMFBOXIUBJLUQN-KRWDZBQOSA-N 0 0 379.507 2.008 50 30 GEEARN C=CCn1cc(CN2CCc3nc(NC)nc(C(=O)N4CCCC4)c3C2)c(C)n1 ZINC000095355452 519280919 /nfs/dbraw/zinc/28/09/19/519280919.db2.gz BJDUUMHIZIRDES-UHFFFAOYSA-N 0 0 395.511 2.004 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013554559 519448258 /nfs/dbraw/zinc/44/82/58/519448258.db2.gz NHSXBBKITZPMQS-PFANNTFUSA-N 0 0 384.498 2.121 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1 ZINC000009377616 519829016 /nfs/dbraw/zinc/82/90/16/519829016.db2.gz BUUYLYSAHZKMEA-IBGZPJMESA-N 0 0 396.476 2.255 50 30 GEEARN CCN(CC)c1nc(O)c(CC(=O)Nc2cccc(C(=O)OCC#N)c2)s1 ZINC000005832319 520569248 /nfs/dbraw/zinc/56/92/48/520569248.db2.gz LWTFRVATAHJWDO-AWEZNQCLSA-N 0 0 388.449 2.035 50 30 GEEARN CCOC(=O)COc1ccc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OC ZINC000001131046 520805421 /nfs/dbraw/zinc/80/54/21/520805421.db2.gz MOYJKIVSMWDKMQ-QGZVFWFLSA-N 0 0 378.450 2.019 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000102925892 523373709 /nfs/dbraw/zinc/37/37/09/523373709.db2.gz HUJHPEXSGQKHKE-GROYHEBESA-N 0 0 398.371 2.017 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000004311918 523559467 /nfs/dbraw/zinc/55/94/67/523559467.db2.gz HJBUCCSXAODJAC-KRWDZBQOSA-N 0 0 398.371 2.174 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1 ZINC000102496981 523789146 /nfs/dbraw/zinc/78/91/46/523789146.db2.gz UCAMDAYZCIWZDY-GHNGSUTGSA-N 0 0 382.416 2.467 50 30 GEEARN COC(=O)[C@@H]1[C@@H]2C3=C(CCC3=O)C[C@@H]2[C@@H]2CC3=C(C(=O)CC3)[C@H]2[C@@H]1C(=O)OC ZINC000071785860 523809071 /nfs/dbraw/zinc/80/90/71/523809071.db2.gz DGYVSDHTPDYGPW-HGBPROFESA-N 0 0 384.428 2.170 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101313562 526138274 /nfs/dbraw/zinc/13/82/74/526138274.db2.gz RSVQPNVZNKTLFV-UICBKRPASA-N 0 0 382.507 2.343 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000005595948 526267774 /nfs/dbraw/zinc/26/77/74/526267774.db2.gz RJCYEJIXFNBBEW-MRXNPFEDSA-N 0 0 386.335 2.305 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccccc1 ZINC000008915021 526268129 /nfs/dbraw/zinc/26/81/29/526268129.db2.gz XHQNGRXZMYFHPC-SFHVURJKSA-N 0 0 382.416 2.190 50 30 GEEARN Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccccc1NS(C)(=O)=O ZINC000024895493 526277004 /nfs/dbraw/zinc/27/70/04/526277004.db2.gz DYTFZVCLBRQYND-UHFFFAOYSA-N 0 0 389.481 2.356 50 30 GEEARN N#CC1(NC(=O)COC(=O)C2=NN(c3ccccc3)C(=O)CC2)CCCCC1 ZINC000004563273 526435911 /nfs/dbraw/zinc/43/59/11/526435911.db2.gz BFYXNGUCXIEHRS-UHFFFAOYSA-N 0 0 382.420 2.055 50 30 GEEARN N#CCCN(CCC#N)C(=O)CSc1nnc(NCC(F)(F)F)s1 ZINC000057813701 526454451 /nfs/dbraw/zinc/45/44/51/526454451.db2.gz SAYDSAWFBHRAJE-UHFFFAOYSA-N 0 0 378.405 2.260 50 30 GEEARN N#CCOc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(c4ccccn4)CC3)c2c1 ZINC000036360603 526475238 /nfs/dbraw/zinc/47/52/38/526475238.db2.gz HZVQKGTVOILYFU-FQEVSTJZSA-N 0 0 391.431 2.413 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1 ZINC000102513594 526951666 /nfs/dbraw/zinc/95/16/66/526951666.db2.gz SCUTXUBHHABIJM-HVESIFNPSA-N 0 0 378.388 2.383 50 30 GEEARN O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1n[nH]c(C(F)(F)F)n1 ZINC000037171447 527013322 /nfs/dbraw/zinc/01/33/22/527013322.db2.gz LQYNIBZVHSRRSX-UHFFFAOYSA-N 0 0 375.694 2.491 50 30 GEEARN O=C1C[C@@H](SC(=NCCO)Nc2ccccc2)C(=O)N1c1ccc(F)cc1 ZINC000102845373 527021545 /nfs/dbraw/zinc/02/15/45/527021545.db2.gz KIFOBYCEUYJZRP-MRXNPFEDSA-N 0 0 387.436 2.460 50 30 GEEARN O=C1N/C(=N/S(=O)(=O)c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2 ZINC000013756693 527040973 /nfs/dbraw/zinc/04/09/73/527040973.db2.gz WLBJPUQFDMSLNC-DHDCSXOGSA-N 0 0 388.426 2.364 50 30 GEEARN O=[N+]([O-])c1cnn(Cc2ccc(C=NN3C(=S)N=NC3c3ccco3)o2)c1 ZINC000017078648 527415888 /nfs/dbraw/zinc/41/58/88/527415888.db2.gz SRBWPJAWWBNJDD-REZTVBANSA-N 0 0 385.365 2.455 50 30 GEEARN CCOCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@@H]1Cc1ccccc1 ZINC000082138712 535406745 /nfs/dbraw/zinc/40/67/45/535406745.db2.gz XJPRZKCVGZZFBJ-FQEVSTJZSA-N 0 0 377.444 2.381 50 30 GEEARN COc1ccc2c(cc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)n2C)c1 ZINC000091644441 537029029 /nfs/dbraw/zinc/02/90/29/537029029.db2.gz MBIWKUHCTXHACF-UHFFFAOYSA-N 0 0 375.432 2.416 50 30 GEEARN COc1cccc(NC(=NC(=O)c2ccccc2)NCCN2CCOCC2)c1 ZINC000046133764 570212089 /nfs/dbraw/zinc/21/20/89/570212089.db2.gz DLGOLQDGTRFINZ-UHFFFAOYSA-N 0 0 382.464 2.225 50 30 GEEARN COc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000046145332 570213774 /nfs/dbraw/zinc/21/37/74/570213774.db2.gz AJDCNMYPXJTQCC-UHFFFAOYSA-N 0 0 399.472 2.150 50 30 GEEARN C#CCCN1CCN(C(=O)CCc2nc(-c3ccc(OCC)cc3)no2)CC1 ZINC000048286594 570231483 /nfs/dbraw/zinc/23/14/83/570231483.db2.gz MORACJQCYSSOCZ-UHFFFAOYSA-N 0 0 382.464 2.235 50 30 GEEARN C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(Cc2ccccc2OC)C1 ZINC000011699189 570233828 /nfs/dbraw/zinc/23/38/28/570233828.db2.gz FSZCEPCABUDGHP-GOSISDBHSA-N 0 0 386.492 2.433 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000012648360 570237982 /nfs/dbraw/zinc/23/79/82/570237982.db2.gz JXIFXXZHSAUARO-UHFFFAOYSA-N 0 0 381.436 2.023 50 30 GEEARN CCCCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC1=C2C(=O)CCC1 ZINC000020583387 570269172 /nfs/dbraw/zinc/26/91/72/570269172.db2.gz PSSLMDCFISWXIQ-NRFANRHFSA-N 0 0 382.416 2.427 50 30 GEEARN CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)ccc1O ZINC000002481498 570288154 /nfs/dbraw/zinc/28/81/54/570288154.db2.gz HSJTZQRWWFCFPX-GOSISDBHSA-N 0 0 383.400 2.362 50 30 GEEARN N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)CCOc3ccccc3)C2)c1 ZINC000575613363 570338984 /nfs/dbraw/zinc/33/89/84/570338984.db2.gz QAXGTOGPQUGQMN-SFHVURJKSA-N 0 0 387.461 2.205 50 30 GEEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)C1 ZINC000004898813 570358802 /nfs/dbraw/zinc/35/88/02/570358802.db2.gz KJZORKCOLVWMIU-ZIAGYGMSSA-N 0 0 382.420 2.189 50 30 GEEARN Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)NC2(C#N)CCCC2)C(C)C)cc1 ZINC000008157133 570359284 /nfs/dbraw/zinc/35/92/84/570359284.db2.gz SGAYRCVBDVYXPB-GOSISDBHSA-N 0 0 385.464 2.245 50 30 GEEARN C=CCn1c(=O)c2c(nc3n(CCc4ccccc4)c(C)c(C)n23)n(C)c1=O ZINC000004912001 570364369 /nfs/dbraw/zinc/36/43/69/570364369.db2.gz VXBRGOCKQAGTQI-UHFFFAOYSA-N 0 0 377.448 2.195 50 30 GEEARN Cc1ccc(/C=C/S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090744010 570414638 /nfs/dbraw/zinc/41/46/38/570414638.db2.gz JGFSAIFHZFILGQ-NTCAYCPXSA-N 0 0 384.457 2.066 50 30 GEEARN CCN(CCO)c1nc(N)c(C#N)c([C@@H](C#N)Cc2ccccc2F)c1C#N ZINC000025637539 570417380 /nfs/dbraw/zinc/41/73/80/570417380.db2.gz ZZSXCMHEHLRVHQ-CQSZACIVSA-N 0 0 378.411 2.215 50 30 GEEARN C=CCO[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000239562579 570430342 /nfs/dbraw/zinc/43/03/42/570430342.db2.gz DPWZGYIZQCRJHC-WMDQAZIPSA-N 0 0 390.476 2.323 50 30 GEEARN CN(C)/C=N/c1nc(N2CCN(c3cccc(Cl)n3)CC2)c(C#N)cc1C#N ZINC000005318917 570434096 /nfs/dbraw/zinc/43/40/96/570434096.db2.gz PXDVWTISVGJVQN-YDZHTSKRSA-N 0 0 394.870 2.421 50 30 GEEARN Cc1ccc([C@H](CN2CCOCC2)NC(=O)COc2ccc(C#N)cc2)cc1 ZINC000024193297 570473076 /nfs/dbraw/zinc/47/30/76/570473076.db2.gz FPVCLLPLXOPXKK-NRFANRHFSA-N 0 0 379.460 2.435 50 30 GEEARN COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1 ZINC000030874886 570500665 /nfs/dbraw/zinc/50/06/65/570500665.db2.gz XLYXNYCJAZKJMM-UHFFFAOYSA-N 0 0 394.884 2.003 50 30 GEEARN N#Cc1cccnc1N1CCN(c2ccc(N3CCOC3=O)cc2[N+](=O)[O-])CC1 ZINC000078903674 570509553 /nfs/dbraw/zinc/50/95/53/570509553.db2.gz SMUVDMPDMWFFLE-UHFFFAOYSA-N 0 0 394.391 2.145 50 30 GEEARN CCC[C@@]1(C)C(=O)NCCN1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000187306850 570575897 /nfs/dbraw/zinc/57/58/97/570575897.db2.gz JQLXUKYHZMHUDK-IBGZPJMESA-N 0 0 395.425 2.164 50 30 GEEARN Cc1ccc(S(=O)(=O)NCCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001607311 570585460 /nfs/dbraw/zinc/58/54/60/570585460.db2.gz UVQOVWOIXDPYEB-UHFFFAOYSA-N 0 0 383.491 2.377 50 30 GEEARN N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nccs2)cc1 ZINC000003191684 570596163 /nfs/dbraw/zinc/59/61/63/570596163.db2.gz KUWZLPJKBLZCLS-UHFFFAOYSA-N 0 0 389.462 2.213 50 30 GEEARN CC(=O)c1ccc(N2C(=NC(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005516651 570624497 /nfs/dbraw/zinc/62/44/97/570624497.db2.gz ZPJZNVUXPMEGSV-WTIYMYMHSA-N 0 0 380.491 2.147 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3cccc(OC)c3)no2)c1=O ZINC000064999008 570641070 /nfs/dbraw/zinc/64/10/70/570641070.db2.gz GNGNNZNUEMKNAR-UHFFFAOYSA-N 0 0 390.399 2.456 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCCN(c3nc4cccnc4s3)CC2)c1 ZINC000065030689 570651144 /nfs/dbraw/zinc/65/11/44/570651144.db2.gz IALVEVLTAGIKTK-UHFFFAOYSA-N 0 0 399.501 2.464 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1 ZINC000005800117 570693501 /nfs/dbraw/zinc/69/35/01/570693501.db2.gz XOXROQXJVIKIPE-KRWDZBQOSA-N 0 0 398.371 2.174 50 30 GEEARN COc1cc2c(cc1OC)C(=NNC(C)=C1C(=O)C=C(C)OC1=O)NC(C)(C)C2 ZINC000105926634 570700208 /nfs/dbraw/zinc/70/02/08/570700208.db2.gz LDADVMGRXKMMDL-KCDOPAPYSA-N 0 0 399.447 2.397 50 30 GEEARN N#Cc1cccc(C(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)c1 ZINC000585147656 570711702 /nfs/dbraw/zinc/71/17/02/570711702.db2.gz PGBLPUIKSOSKPI-UHFFFAOYSA-N 0 0 382.445 2.022 50 30 GEEARN C=C(C)CN(CC)C(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC ZINC000006977057 570725186 /nfs/dbraw/zinc/72/51/86/570725186.db2.gz RHXUYPHCIBNGDC-UHFFFAOYSA-N 0 0 396.538 2.220 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2cc(C)n3-c2cc(Cl)ccc2OC)n(C)c1=O ZINC000004386478 570731262 /nfs/dbraw/zinc/73/12/62/570731262.db2.gz RTTIYYGGTVQBOI-UHFFFAOYSA-N 0 0 399.838 2.295 50 30 GEEARN O=C(CCCOc1c2occc2cc2ccc(=O)oc21)ON1C(=O)CCC1=O ZINC000059400188 570738242 /nfs/dbraw/zinc/73/82/42/570738242.db2.gz ZOMXGWWLJXRQKZ-UHFFFAOYSA-N 0 0 385.328 2.305 50 30 GEEARN CN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1ccc(C#N)cc1 ZINC000007015827 570741517 /nfs/dbraw/zinc/74/15/17/570741517.db2.gz PWKSZVYQKSSRJD-NRFANRHFSA-N 0 0 375.384 2.210 50 30 GEEARN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2cccc(F)c2)c1 ZINC000013042345 570743833 /nfs/dbraw/zinc/74/38/33/570743833.db2.gz FEOZNTSMAAPPAN-UHFFFAOYSA-N 0 0 397.453 2.097 50 30 GEEARN COc1ccc(N[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1NS(C)(=O)=O ZINC000032771547 570805088 /nfs/dbraw/zinc/80/50/88/570805088.db2.gz GHTREHCRBIPOJH-GFCCVEGCSA-N 0 0 388.449 2.377 50 30 GEEARN COc1ccc(N[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1NS(C)(=O)=O ZINC000032771545 570805169 /nfs/dbraw/zinc/80/51/69/570805169.db2.gz GHTREHCRBIPOJH-LBPRGKRZSA-N 0 0 388.449 2.377 50 30 GEEARN COCCNC(=O)NC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n21 ZINC000012538379 570837511 /nfs/dbraw/zinc/83/75/11/570837511.db2.gz QQEIPPBLBJSCNV-UHFFFAOYSA-N 0 0 397.460 2.232 50 30 GEEARN CCOCCCn1c(=O)c2ccccc2nc1SCC(=O)Nc1nc[nH]n1 ZINC000033175285 570839992 /nfs/dbraw/zinc/83/99/92/570839992.db2.gz XEEPGLOHEZPTHY-UHFFFAOYSA-N 0 0 388.453 2.322 50 30 GEEARN O=C(CSc1nc2ccccc2c(=O)n1Cc1cccnc1)Nc1nc[nH]n1 ZINC000033175345 570840018 /nfs/dbraw/zinc/84/00/18/570840018.db2.gz IKJJNCUJYAOHQY-UHFFFAOYSA-N 0 0 393.432 2.338 50 30 GEEARN Cc1cc(CSc2ncccc2C(=O)NCCCc2[nH]nc(N)c2C#N)no1 ZINC000012548084 570849839 /nfs/dbraw/zinc/84/98/39/570849839.db2.gz DIYHLGKDUHRTHM-UHFFFAOYSA-N 0 0 397.464 2.210 50 30 GEEARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000003555487 570874445 /nfs/dbraw/zinc/87/44/45/570874445.db2.gz NBFRSLFVKSOQIG-UHFFFAOYSA-N 0 0 379.416 2.072 50 30 GEEARN COc1ccccc1[C@H]1C2=C(Nc3c1c(=O)[nH]c(=O)n3C)c1ccccc1C2=O ZINC000003646298 570880416 /nfs/dbraw/zinc/88/04/16/570880416.db2.gz APJMPRMAXGXWEQ-HNNXBMFYSA-N 0 0 387.395 2.247 50 30 GEEARN N#Cc1cccnc1N1CCC(NC(=O)N2CCC[C@H](c3ncc[nH]3)C2)CC1 ZINC000584891792 570887082 /nfs/dbraw/zinc/88/70/82/570887082.db2.gz SLXNVLLUWQKKEW-INIZCTEOSA-N 0 0 379.468 2.234 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1csc(Br)c1)N2 ZINC000104514917 570900493 /nfs/dbraw/zinc/90/04/93/570900493.db2.gz RYDQWVPZOCGQKH-WEVVVXLNSA-N 0 0 396.266 2.430 50 30 GEEARN Cn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)nnc1SCC#N ZINC000004744307 570960003 /nfs/dbraw/zinc/96/00/03/570960003.db2.gz VHAKYFWRJYCASA-UHFFFAOYSA-N 0 0 395.279 2.363 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cccc(C#N)c2)s1 ZINC000045217023 570989496 /nfs/dbraw/zinc/98/94/96/570989496.db2.gz MHZURRYZPDRWSY-INIZCTEOSA-N 0 0 389.502 2.398 50 30 GEEARN CC(C)(O)C#Cc1cccc(C(=O)N2CCNC(=O)[C@H]2c2ccc(F)cc2)c1 ZINC000065380380 571000227 /nfs/dbraw/zinc/00/02/27/571000227.db2.gz GNNKYUKUPYCMJY-LJQANCHMSA-N 0 0 380.419 2.261 50 30 GEEARN C=CCNc1ccccc1C(=O)N1CCn2nc(C(=O)N3CCCC3)cc2C1 ZINC000065499922 571001218 /nfs/dbraw/zinc/00/12/18/571001218.db2.gz QYHIFZIOJYYBBT-UHFFFAOYSA-N 0 0 379.464 2.373 50 30 GEEARN N#CC1(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CCCC1 ZINC000012783468 571037153 /nfs/dbraw/zinc/03/71/53/571037153.db2.gz NJCZMHOAVJMANE-UHFFFAOYSA-N 0 0 387.505 2.092 50 30 GEEARN CC[C@H]1CSC(Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)=N1 ZINC000008481857 642352714 /nfs/dbraw/zinc/35/27/14/642352714.db2.gz CMJWJPVQZPTRLO-NSHDSACASA-N 0 0 389.930 2.463 50 30 GEEARN COC(=O)C1=C2CCCN2C(=O)C(=CNc2ccc(Br)cc2)C1=O ZINC000103367048 643163031 /nfs/dbraw/zinc/16/30/31/643163031.db2.gz XQBGJPKNVGDAES-XFXZXTDPSA-N 0 0 391.221 2.377 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000225490333 645388923 /nfs/dbraw/zinc/38/89/23/645388923.db2.gz JPQWXSUGWIKMOQ-SNVBAGLBSA-N 0 0 384.870 2.295 50 30 GEEARN CN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2ccc(F)cc2)c1 ZINC000254395833 645572037 /nfs/dbraw/zinc/57/20/37/645572037.db2.gz ZHAPYLISBHHMDY-UHFFFAOYSA-N 0 0 380.470 2.397 50 30 GEEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004898017 230837641 /nfs/dbraw/zinc/83/76/41/230837641.db2.gz BOXVZCRJFHCCIO-YHUYYLMFSA-N 0 0 398.463 2.429 50 30 GEEARN O=C(N/C=N/OCc1ccc([N+](=O)[O-])cc1)NOCc1ccc([N+](=O)[O-])cc1 ZINC000008856972 230869075 /nfs/dbraw/zinc/86/90/75/230869075.db2.gz SOVBAJYEZGGQMC-UHFFFAOYSA-N 0 0 389.324 2.394 50 30 GEEARN Cc1cc(C)c(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1C ZINC000206605442 231029453 /nfs/dbraw/zinc/02/94/53/231029453.db2.gz RARXYYIQYFNKIH-UHFFFAOYSA-N 0 0 399.520 2.468 50 30 GEEARN CCc1[nH]n(C)c2nnc(NC(=O)C(=O)Nc3ccc(OC(C)C)c(C#N)c3)c1-2 ZINC000408518848 529768294 /nfs/dbraw/zinc/76/82/94/529768294.db2.gz FDFXPJZVHLCVJR-UHFFFAOYSA-N 0 0 395.423 2.095 50 30 GEEARN NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21 ZINC000015934585 210179315 /nfs/dbraw/zinc/17/93/15/210179315.db2.gz SENSFSXBBHCNHB-UKWGHVSLSA-N 0 0 390.852 2.092 50 30 GEEARN CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)COc1ccccc1C#N ZINC000015202211 210154575 /nfs/dbraw/zinc/15/45/75/210154575.db2.gz YPEZXSDNXAQTDP-UHFFFAOYSA-N 0 0 399.472 2.167 50 30 GEEARN N#Cc1cccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 ZINC000013684811 210080127 /nfs/dbraw/zinc/08/01/27/210080127.db2.gz UIQKJIQSWYGMKZ-HNNXBMFYSA-N 0 0 384.461 2.245 50 30 GEEARN C=CCN1C(=O)C[C@@H](C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000013115947 210052457 /nfs/dbraw/zinc/05/24/57/210052457.db2.gz ZBOKXKGYZDWCEJ-DPHDRGAJSA-N 0 0 375.450 2.117 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1csc(Br)c1)N2 ZINC000012982090 210040411 /nfs/dbraw/zinc/04/04/11/210040411.db2.gz RYDQWVPZOCGQKH-UITAMQMPSA-N 0 0 396.266 2.430 50 30 GEEARN C[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1 ZINC000012942936 210034455 /nfs/dbraw/zinc/03/44/55/210034455.db2.gz NXLDSYXQCJNCCF-PXAZEXFGSA-N 0 0 379.372 2.218 50 30 GEEARN Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C ZINC000012760273 210003071 /nfs/dbraw/zinc/00/30/71/210003071.db2.gz WKBXVBXXNVHLDX-UHFFFAOYSA-N 0 0 387.461 2.147 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005249798 531518270 /nfs/dbraw/zinc/51/82/70/531518270.db2.gz UXKBZXPAQVNTLF-UXXLYEAISA-N 0 0 378.397 2.327 50 30 GEEARN C=CCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 ZINC000009417456 531549496 /nfs/dbraw/zinc/54/94/96/531549496.db2.gz ZAMDUKABGBZGTJ-UHFFFAOYSA-N 0 0 378.281 2.195 50 30 GEEARN C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1 ZINC000003458503 209806198 /nfs/dbraw/zinc/80/61/98/209806198.db2.gz QOBDAXJJSWRUSC-UHFFFAOYSA-N 0 0 384.508 2.319 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000008166647 209766588 /nfs/dbraw/zinc/76/65/88/209766588.db2.gz LDMNBBHPWJEYMF-UHFFFAOYSA-N 0 0 389.864 2.358 50 30 GEEARN CCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000005182942 209577427 /nfs/dbraw/zinc/57/74/27/209577427.db2.gz WWLNQSGRSWAQKG-UHFFFAOYSA-N 0 0 376.416 2.467 50 30 GEEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004889382 209538889 /nfs/dbraw/zinc/53/88/89/209538889.db2.gz YFOAOCKUMBFALW-SOUVJXGZSA-N 0 0 384.436 2.040 50 30 GEEARN COc1ccc(C(=O)C=C2NC[C@@H]3c4ccccc4CCN3C2=O)cc1OC ZINC000004577226 209499742 /nfs/dbraw/zinc/49/97/42/209499742.db2.gz GZIAUWSRQYWZMU-XCMFGDQWSA-N 0 0 378.428 2.500 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001124527 209303983 /nfs/dbraw/zinc/30/39/83/209303983.db2.gz PEMJRLWLNGXGPN-LJQANCHMSA-N 0 0 397.431 2.422 50 30 GEEARN C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)NCc1ccccc1 ZINC000007989042 209162030 /nfs/dbraw/zinc/16/20/30/209162030.db2.gz RVRXYJLXSZHDJL-JOCHJYFZSA-N 0 0 375.428 2.468 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC3CC3)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345038 209138364 /nfs/dbraw/zinc/13/83/64/209138364.db2.gz UXLBHGXYDKOSHF-IBGZPJMESA-N 0 0 383.448 2.462 50 30 GEEARN C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000004554437 209138001 /nfs/dbraw/zinc/13/80/01/209138001.db2.gz QYLFAOHWOCFRMH-UHFFFAOYSA-N 0 0 378.425 2.332 50 30 GEEARN Cc1ccc(C(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(O)c1 ZINC000095952842 211285727 /nfs/dbraw/zinc/28/57/27/211285727.db2.gz XUFIZGDNTKWGDR-AWEZNQCLSA-N 0 0 395.415 2.263 50 30 GEEARN CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccccc1C#N)CC2 ZINC000095503869 211255996 /nfs/dbraw/zinc/25/59/96/211255996.db2.gz BYKQAFCGCCIHCR-UHFFFAOYSA-N 0 0 377.448 2.208 50 30 GEEARN N#Cc1ccccc1N1C[C@@H](Cc2ccccc2)N(C(=O)c2cc[nH]n2)CC1=O ZINC000077287308 211129209 /nfs/dbraw/zinc/12/92/09/211129209.db2.gz XSZWKJGTFTYRLL-GOSISDBHSA-N 0 0 385.427 2.382 50 30 GEEARN COC(=O)c1cc(C#N)c(N[C@@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1C ZINC000072172462 211081514 /nfs/dbraw/zinc/08/15/14/211081514.db2.gz BTRRZUPXOPSCCW-MRXNPFEDSA-N 0 0 382.395 2.400 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1 ZINC000071764826 211059958 /nfs/dbraw/zinc/05/99/58/211059958.db2.gz HJQFCFICDAMRQQ-UHFFFAOYSA-N 0 0 392.440 2.056 50 30 GEEARN CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)cc1 ZINC000090611926 211038311 /nfs/dbraw/zinc/03/83/11/211038311.db2.gz RLLAOFKTZGRBGX-KRWDZBQOSA-N 0 0 386.839 2.066 50 30 GEEARN COc1ccc2[nH]c(=O)c(CN3CCN(c4ncccc4C#N)CC3)cc2c1 ZINC000067852502 211025564 /nfs/dbraw/zinc/02/55/64/211025564.db2.gz MJACQUMDTISHOT-UHFFFAOYSA-N 0 0 375.432 2.126 50 30 GEEARN CCn1c(=O)c2c(ncn2Cc2cccc(C#N)c2)n(-c2cccc(F)c2)c1=O ZINC000034694394 210660625 /nfs/dbraw/zinc/66/06/25/210660625.db2.gz WBCHEBCFFFBDNI-UHFFFAOYSA-N 0 0 389.390 2.428 50 30 GEEARN N#Cc1ccc(OCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 ZINC000023561188 210449518 /nfs/dbraw/zinc/44/95/18/210449518.db2.gz XJOAQRXBBKKESA-FQEVSTJZSA-N 0 0 383.423 2.266 50 30 GEEARN COc1ccc(C2=NN(C(=O)Cn3cnc(C#N)n3)[C@@H](c3ccco3)C2)cc1 ZINC000021914362 210399890 /nfs/dbraw/zinc/39/98/90/210399890.db2.gz BPVGSAHRPVBOEK-MRXNPFEDSA-N 0 0 376.376 2.129 50 30 GEEARN CC(C)CCOc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000020101693 210316813 /nfs/dbraw/zinc/31/68/13/210316813.db2.gz WFWVQALRTMUWKA-UHFFFAOYSA-N 0 0 393.447 2.178 50 30 GEEARN N#Cc1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1 ZINC000011227900 221113277 /nfs/dbraw/zinc/11/32/77/221113277.db2.gz ZOMCTSOFQBWTME-UHFFFAOYSA-N 0 0 375.475 2.203 50 30 GEEARN COc1ccc(C(C)=O)cc1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000040049509 132392964 /nfs/dbraw/zinc/39/29/64/132392964.db2.gz MPBZKUDUXSOCLH-UHFFFAOYSA-N 0 0 378.432 2.056 50 30 GEEARN Cn1ncc2c1nc(-c1ccncc1)nc2N1CCN(c2ccc(C#N)cn2)CC1 ZINC000072411484 136169691 /nfs/dbraw/zinc/16/96/91/136169691.db2.gz DFERLXXJIWQPMO-UHFFFAOYSA-N 0 0 397.446 2.019 50 30 GEEARN N#Cc1ccc(OC[C@H](O)CN2CCN(c3ncnc4ccsc43)CC2)cc1 ZINC000124435710 136192377 /nfs/dbraw/zinc/19/23/77/136192377.db2.gz NCLWURSNPMATCF-MRXNPFEDSA-N 0 0 395.488 2.125 50 30 GEEARN COc1cccc(CN2CCN(c3ccnc(OC)c3C#N)C[C@H]2CCO)c1 ZINC000106978182 136201673 /nfs/dbraw/zinc/20/16/73/136201673.db2.gz MHQARMPDABPQMI-QGZVFWFLSA-N 0 0 382.464 2.044 50 30 GEEARN C#CCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1 ZINC000019009510 518276901 /nfs/dbraw/zinc/27/69/01/518276901.db2.gz KWGKSNGBPBKBOH-UHFFFAOYSA-N 0 0 379.441 2.236 50 30 GEEARN C#CCn1c2ccc(C(=O)OC)cc2s/c1=N/C(=O)c1cc(C)nn1CC ZINC000101134706 518342679 /nfs/dbraw/zinc/34/26/79/518342679.db2.gz YBHBGHHDZHMCSF-FMQUCBEESA-N 0 0 382.445 2.389 50 30 GEEARN C=C(Br)CNC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000058407491 518581507 /nfs/dbraw/zinc/58/15/07/518581507.db2.gz BPOWLFVNMWKOGE-QFYYESIMSA-N 0 0 386.290 2.148 50 30 GEEARN C=C(C)CN(CC)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1 ZINC000020973484 518591745 /nfs/dbraw/zinc/59/17/45/518591745.db2.gz CBRDQGIIOLIXPD-OAHLLOKOSA-N 0 0 381.860 2.407 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101225107 518821877 /nfs/dbraw/zinc/82/18/77/518821877.db2.gz SZOFLSJRKLCEAJ-QJGXAYKQSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)c(C)c3)c(=O)c21 ZINC000049006581 518836910 /nfs/dbraw/zinc/83/69/10/518836910.db2.gz NIKMHZTUYZUHFZ-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC([C@@H]3CCCO3)CC2)c1 ZINC000097104275 518956891 /nfs/dbraw/zinc/95/68/91/518956891.db2.gz XXOHRTUCASXMNF-SFHVURJKSA-N 0 0 378.494 2.182 50 30 GEEARN C=CCO[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000239562580 519000136 /nfs/dbraw/zinc/00/01/36/519000136.db2.gz DPWZGYIZQCRJHC-ZWJPJJENSA-N 0 0 390.476 2.323 50 30 GEEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NC)c2)c1C ZINC000003542800 519168720 /nfs/dbraw/zinc/16/87/20/519168720.db2.gz POVSJTOCXPFZQX-UHFFFAOYSA-N 0 0 390.461 2.239 50 30 GEEARN C=CCn1c(SC[C@H](O)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032751170 519237519 /nfs/dbraw/zinc/23/75/19/519237519.db2.gz BXHIBWMFCXSVOR-GJZGRUSLSA-N 0 0 379.507 2.192 50 30 GEEARN C=CCn1c(S[C@@H](C)C(=O)N2CCOCC2)nnc1-c1ccccc1OC ZINC000009501968 519250354 /nfs/dbraw/zinc/25/03/54/519250354.db2.gz XLJVZWPBUTXHKA-AWEZNQCLSA-N 0 0 388.493 2.479 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2sc1=NC(=O)Cc1ccccc1 ZINC000100874887 519262869 /nfs/dbraw/zinc/26/28/69/519262869.db2.gz KQDSNHPBXJXRNP-ZZEZOPTASA-N 0 0 387.486 2.206 50 30 GEEARN C=CCn1ccc2c(OCC(=O)Nc3ccc(C(N)=O)cc3)cccc2c1=O ZINC000004584256 519283169 /nfs/dbraw/zinc/28/31/69/519283169.db2.gz BMDLOAGQUBASKM-UHFFFAOYSA-N 0 0 377.400 2.304 50 30 GEEARN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101300190 519448355 /nfs/dbraw/zinc/44/83/55/519448355.db2.gz KZTNTBYIVKEAOJ-YTRIFDNDSA-N 0 0 381.523 2.010 50 30 GEEARN CC(C)Cc1nnc(NC(=O)CNC(=O)N2CCN(c3ccccc3)CC2)[nH]1 ZINC000072401405 519453267 /nfs/dbraw/zinc/45/32/67/519453267.db2.gz IHWSPURHCCEBMS-UHFFFAOYSA-N 0 0 385.472 2.123 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000032668194 519828854 /nfs/dbraw/zinc/82/88/54/519828854.db2.gz HLQWZBLCMCUZRM-KRWDZBQOSA-N 0 0 383.418 2.277 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCC)cc1 ZINC000086053400 519861547 /nfs/dbraw/zinc/86/15/47/519861547.db2.gz XYHGSTQIUGVWLN-PLDZJGDPSA-N 0 0 382.507 2.487 50 30 GEEARN CCNS(=O)(=O)c1ccc(C)c(C(=O)N(CCC#N)Cc2ccco2)c1 ZINC000058209209 520051299 /nfs/dbraw/zinc/05/12/99/520051299.db2.gz LCURWXIQVFMRQK-UHFFFAOYSA-N 0 0 375.450 2.442 50 30 GEEARN CCOc1cc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)ccc1O ZINC000032575722 520647510 /nfs/dbraw/zinc/64/75/10/520647510.db2.gz JVRFJLQZLKSTAR-WQRHYEAKSA-N 0 0 380.422 2.121 50 30 GEEARN CCOC(=O)[C@]1(C)C(=NNc2ccccc2OC)C(=O)C(=O)N1c1ccccc1 ZINC000100085455 521350988 /nfs/dbraw/zinc/35/09/88/521350988.db2.gz NGWLTDNOJSWSBD-XJQMLFBMSA-N 0 0 395.415 2.401 50 30 GEEARN COc1cc(C=C2NC(=S)N(C)C2=O)cc(Br)c1OCC#N ZINC000033689633 521965191 /nfs/dbraw/zinc/96/51/91/521965191.db2.gz LGGWUMZMXBPHTD-POHAHGRESA-N 0 0 382.239 2.459 50 30 GEEARN CN(C)S(=O)(=O)c1cc(NC(=O)CN(CCC#N)CC2CC2)ccc1Cl ZINC000072308449 521971901 /nfs/dbraw/zinc/97/19/01/521971901.db2.gz IHCWXSCUJLJPFR-UHFFFAOYSA-N 0 0 398.916 2.154 50 30 GEEARN COc1cc(C(=O)OCC(=O)N(CCC#N)CCC#N)cc(Cl)c1OC ZINC000022562828 522170156 /nfs/dbraw/zinc/17/01/56/522170156.db2.gz DQZAFWSJFNAYSV-UHFFFAOYSA-N 0 0 379.800 2.170 50 30 GEEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O ZINC000006728408 522954398 /nfs/dbraw/zinc/95/43/98/522954398.db2.gz OWHAUMRQGKDHIG-SGTLLEGYSA-N 0 0 383.400 2.360 50 30 GEEARN COc1ccc(-c2nc(SCC(=O)N(C)C(C)(C)C#N)n[nH]2)c(OC)c1 ZINC000058216573 523175236 /nfs/dbraw/zinc/17/52/36/523175236.db2.gz ICPMMLKDNGYKPC-UHFFFAOYSA-N 0 0 375.454 2.342 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000102802100 523374103 /nfs/dbraw/zinc/37/41/03/523374103.db2.gz LYHUJHQDDJGVNM-SELCWUDQSA-N 0 0 383.400 2.118 50 30 GEEARN CN1/C(=C\c2ccc(N3CCOCC3)s2)C(=O)c2ccccc2S1(=O)=O ZINC000032046763 523670485 /nfs/dbraw/zinc/67/04/85/523670485.db2.gz PLLJTBJIQLQZCX-QINSGFPZSA-N 0 0 390.486 2.443 50 30 GEEARN COC(=O)[C@H]1C(=O)C(=CNCCc2ccc(OC)c(OC)c2)C(=O)CC1(C)C ZINC000100746334 523941875 /nfs/dbraw/zinc/94/18/75/523941875.db2.gz KHVCOTSEDNAVFW-RXXLQFRUSA-N 0 0 389.448 2.077 50 30 GEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005341575 524018033 /nfs/dbraw/zinc/01/80/33/524018033.db2.gz GRGFEWGMUYJDHN-IEAPLQLESA-N 0 0 396.534 2.338 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000102800476 525214376 /nfs/dbraw/zinc/21/43/76/525214376.db2.gz LJHDYAKLVYEFRO-LFVOPCPISA-N 0 0 394.427 2.253 50 30 GEEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(N)s2)c1C#N ZINC000008185461 525683634 /nfs/dbraw/zinc/68/36/34/525683634.db2.gz ZGVMEQZRXBGJST-NSHDSACASA-N 0 0 392.510 2.320 50 30 GEEARN COc1cccc(C=Nn2cnnc2N=NCc2cccc(OC)c2O)c1O ZINC000005006147 525773537 /nfs/dbraw/zinc/77/35/37/525773537.db2.gz MTPXLELHACUMTQ-MLCIZISOSA-N 0 0 382.380 2.035 50 30 GEEARN Cc1csc(NC(=O)C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)n1 ZINC000334158598 526394751 /nfs/dbraw/zinc/39/47/51/526394751.db2.gz WXUDPVHMDJAVRR-ZDUSSCGKSA-N 0 0 394.478 2.097 50 30 GEEARN N#CCCN(CCN1CCOCC1)Cc1c[nH]nc1-c1c(F)cccc1F ZINC000095430312 526456846 /nfs/dbraw/zinc/45/68/46/526456846.db2.gz JDWVNCCWIHBHKC-UHFFFAOYSA-N 0 0 375.423 2.403 50 30 GEEARN N#CCSc1ccccc1NC(=O)COC(=O)CN1CCCCCC1=O ZINC000005540112 526479471 /nfs/dbraw/zinc/47/94/71/526479471.db2.gz CYRGGGROCRRPBS-UHFFFAOYSA-N 0 0 375.450 2.187 50 30 GEEARN C=C(C)CN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)SC1=S ZINC000096935962 526576814 /nfs/dbraw/zinc/57/68/14/526576814.db2.gz KEQNBFMIQKVEFK-VGOFMYFVSA-N 0 0 378.475 2.337 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1cnc2ccccc2c1=O ZINC000006548013 526634670 /nfs/dbraw/zinc/63/46/70/526634670.db2.gz SIJSVFCHRFLUEA-UHFFFAOYSA-N 0 0 396.790 2.103 50 30 GEEARN N=C(NOC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1ccccn1 ZINC000004833044 526805935 /nfs/dbraw/zinc/80/59/35/526805935.db2.gz CHYHCYWLCHHWLW-UHFFFAOYSA-N 0 0 380.404 2.102 50 30 GEEARN NC(=NN=Cc1ccc([N+](=O)[O-])cc1)Sc1cc(O)n(-c2ccccc2)c1O ZINC000006111974 526807327 /nfs/dbraw/zinc/80/73/27/526807327.db2.gz HYIFFUFYGWGOJJ-PZUDMAOCSA-N 0 0 397.416 2.309 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1 ZINC000009358634 526824710 /nfs/dbraw/zinc/82/47/10/526824710.db2.gz VSKYCMSXPQSQDB-MRXNPFEDSA-N 0 0 375.352 2.006 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000019338360 526833643 /nfs/dbraw/zinc/83/36/43/526833643.db2.gz AAKBSCXZPVCOEH-QGZVFWFLSA-N 0 0 399.472 2.054 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000020228823 526834264 /nfs/dbraw/zinc/83/42/64/526834264.db2.gz MBYJFTPFDQFWPW-QGZVFWFLSA-N 0 0 399.472 2.054 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OC)no2)c1=O ZINC000038652781 527285685 /nfs/dbraw/zinc/28/56/85/527285685.db2.gz GOMKDFXXDKRAKS-UHFFFAOYSA-N 0 0 390.399 2.456 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cnc2ccccc2n1 ZINC000034888566 527370976 /nfs/dbraw/zinc/37/09/76/527370976.db2.gz LQJZEDCJDJTCHY-UHFFFAOYSA-N 0 0 395.444 2.353 50 30 GEEARN C=CCN(C(=O)Cn1nnn(-c2cccs2)c1=O)[C@@H]1CCc2ccccc21 ZINC000032915477 527537859 /nfs/dbraw/zinc/53/78/59/527537859.db2.gz VFFFTQLPFWQHDB-MRXNPFEDSA-N 0 0 381.461 2.193 50 30 GEEARN CCOCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@@H]1Cc1ccccc1 ZINC000082161068 535406280 /nfs/dbraw/zinc/40/62/80/535406280.db2.gz XRNJBZMXXSVLBC-IBGZPJMESA-N 0 0 377.444 2.381 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1 ZINC000008492196 570221026 /nfs/dbraw/zinc/22/10/26/570221026.db2.gz JHLDUJAPOUFMLJ-UHFFFAOYSA-N 0 0 376.434 2.177 50 30 GEEARN C#Cc1cccc(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)c1 ZINC000048253741 570227351 /nfs/dbraw/zinc/22/73/51/570227351.db2.gz YBLWBJHCXJURKP-SFHVURJKSA-N 0 0 379.416 2.167 50 30 GEEARN N#Cc1ccccc1NC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006052706 570229530 /nfs/dbraw/zinc/22/95/30/570229530.db2.gz WQKQSLZITPYZIK-UHFFFAOYSA-N 0 0 386.433 2.223 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000012647443 570238147 /nfs/dbraw/zinc/23/81/47/570238147.db2.gz JADDCROCJHXFES-UHFFFAOYSA-N 0 0 381.436 2.023 50 30 GEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccccc4)nn3c2=O)C1=O ZINC000002673215 570273479 /nfs/dbraw/zinc/27/34/79/570273479.db2.gz KYXDCKMFMCPKBI-MSUUIHNZSA-N 0 0 386.436 2.269 50 30 GEEARN O=C1C[C@@H]2[C@@H]3C/C(=N\NS(=O)(=O)c4ccccc4)[C@@H]4[C@@H]5C=C[C@H]6[C@@H]5[C@H]([C@@H]34)[C@H]2[C@H]16 ZINC000257347116 570273937 /nfs/dbraw/zinc/27/39/37/570273937.db2.gz UQMGUOLDODRTPZ-ZHGQOTBQSA-N 0 0 394.496 2.470 50 30 GEEARN C=CCOc1ccc(/C=c2/sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1 ZINC000002678090 570274837 /nfs/dbraw/zinc/27/48/37/570274837.db2.gz LEEPLHLDEWAFOS-GHRIWEEISA-N 0 0 389.436 2.291 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2cc(-c3ccco3)on2)CC1 ZINC000023873245 570333755 /nfs/dbraw/zinc/33/37/55/570333755.db2.gz BURFSVSHYYIOCB-UHFFFAOYSA-N 0 0 398.444 2.313 50 30 GEEARN C(=CN=Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)Cc1ccccc1 ZINC000006258978 570351692 /nfs/dbraw/zinc/35/16/92/570351692.db2.gz SNBXCVQRXMYUGL-RPOCDWGESA-N 0 0 394.479 2.261 50 30 GEEARN COc1cccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1O ZINC000004181182 570361590 /nfs/dbraw/zinc/36/15/90/570361590.db2.gz XDEGXUVDTCWZHA-UDWIEESQSA-N 0 0 384.417 2.099 50 30 GEEARN COc1ccccc1OCC#CCNS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000090610423 570385741 /nfs/dbraw/zinc/38/57/41/570385741.db2.gz WQOVTQBZAIZQMV-UHFFFAOYSA-N 0 0 388.445 2.014 50 30 GEEARN COc1ccccc1OCC#CCNS(=O)(=O)Cc1cc(F)cc(F)c1 ZINC000090610442 570385945 /nfs/dbraw/zinc/38/59/45/570385945.db2.gz IMMYXMADPPOMCQ-UHFFFAOYSA-N 0 0 381.400 2.475 50 30 GEEARN O=C(Oc1ccc(C=NNc2nc(O)cs2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000004689877 570393464 /nfs/dbraw/zinc/39/34/64/570393464.db2.gz MOMQRGBVWAMHAG-GIJQJNRQSA-N 0 0 384.373 2.367 50 30 GEEARN C=CCOc1ccccc1/C=c1\sc2nc(=O)c(-c3ccccc3)nn2c1=O ZINC000033162093 570403730 /nfs/dbraw/zinc/40/37/30/570403730.db2.gz MLRDGNBMIMQOPJ-LGMDPLHJSA-N 0 0 389.436 2.291 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005062209 570427482 /nfs/dbraw/zinc/42/74/82/570427482.db2.gz LAGAIAXPSFLSKR-INIZCTEOSA-N 0 0 386.335 2.305 50 30 GEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000005323012 570434092 /nfs/dbraw/zinc/43/40/92/570434092.db2.gz NAIXRADEARQRQM-INIZCTEOSA-N 0 0 389.404 2.177 50 30 GEEARN C=CCN(CC(=O)Nc1ncc(C)s1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035746382 570440101 /nfs/dbraw/zinc/44/01/01/570440101.db2.gz XNVVYSQPNSMXSQ-UHFFFAOYSA-N 0 0 396.450 2.175 50 30 GEEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)[C@H]1CCS(=O)(=O)C1 ZINC000248337882 570454334 /nfs/dbraw/zinc/45/43/34/570454334.db2.gz QOAXEYGLQYECGZ-OLZOCXBDSA-N 0 0 395.550 2.192 50 30 GEEARN Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2ccc(C#N)cc2)cc1 ZINC000024179131 570471672 /nfs/dbraw/zinc/47/16/72/570471672.db2.gz IPDGLTHYDSEWOG-HXUWFJFHSA-N 0 0 385.489 2.219 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000006813636 570494844 /nfs/dbraw/zinc/49/48/44/570494844.db2.gz DWJRHKZLDJPYFS-QGZVFWFLSA-N 0 0 399.472 2.054 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1 ZINC000008215751 570524286 /nfs/dbraw/zinc/52/42/86/570524286.db2.gz VLGXASJSEWCZCN-INIZCTEOSA-N 0 0 380.444 2.286 50 30 GEEARN O=C(C=C1NCCc2cc3c(cc21)OCO3)CCN1C(=O)c2ccccc2C1=O ZINC000005389403 570579309 /nfs/dbraw/zinc/57/93/09/570579309.db2.gz GREPVZIMQHUJBJ-ZDLGFXPLSA-N 0 0 390.395 2.157 50 30 GEEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000039943325 570654072 /nfs/dbraw/zinc/65/40/72/570654072.db2.gz XXUCTVWVPGWUTN-SFHVURJKSA-N 0 0 385.420 2.275 50 30 GEEARN Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)n1 ZINC000005643022 570678620 /nfs/dbraw/zinc/67/86/20/570678620.db2.gz HMJGCIXROQMWGL-OAHLLOKOSA-N 0 0 395.550 2.334 50 30 GEEARN CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)N(CCC#N)CCC#N ZINC000058196199 570718292 /nfs/dbraw/zinc/71/82/92/570718292.db2.gz MMXWUISTYLICNS-MRXNPFEDSA-N 0 0 377.489 2.022 50 30 GEEARN C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 ZINC000015079363 570725016 /nfs/dbraw/zinc/72/50/16/570725016.db2.gz SQRDKKNMVWUHIU-KRWDZBQOSA-N 0 0 393.409 2.044 50 30 GEEARN N#CCNC(=O)C[C@@H](c1coc2ccccc2c1=O)c1cc2c(cc1O)OCO2 ZINC000524731606 570766338 /nfs/dbraw/zinc/76/63/38/570766338.db2.gz DNGFSPYICNGLFB-CYBMUJFWSA-N 0 0 392.367 2.389 50 30 GEEARN Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2nccnc2N)c1C#N ZINC000012522406 570828974 /nfs/dbraw/zinc/82/89/74/570828974.db2.gz ZZXURXVRLLNRED-UHFFFAOYSA-N 0 0 390.403 2.134 50 30 GEEARN Cc1[nH]c(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1C(=O)OC(C)C ZINC000007413249 570838435 /nfs/dbraw/zinc/83/84/35/570838435.db2.gz GSRWRBLVEDSBGM-IBGZPJMESA-N 0 0 377.441 2.408 50 30 GEEARN COc1ccc(NN=C2C[C@@H](CN3C(=O)c4ccccc4C3=O)OC2=O)cc1 ZINC000102094035 570840760 /nfs/dbraw/zinc/84/07/60/570840760.db2.gz RZMFFBIAAJKIDF-KTNMXJNISA-N 0 0 379.372 2.075 50 30 GEEARN CCS(=O)(=O)C1=CCC(=NC(=O)CCn2c3ccccc3sc2=O)C=C1 ZINC000334158973 570876365 /nfs/dbraw/zinc/87/63/65/570876365.db2.gz NVKHEXUJDZSCCK-UHFFFAOYSA-N 0 0 390.486 2.496 50 30 GEEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000007542908 570877305 /nfs/dbraw/zinc/87/73/05/570877305.db2.gz CHHZBXNSZLCSLR-UHFFFAOYSA-N 0 0 395.484 2.194 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccccc1 ZINC000104184972 570896838 /nfs/dbraw/zinc/89/68/38/570896838.db2.gz KJAAOQOQCMBFOL-SELCWUDQSA-N 0 0 382.416 2.034 50 30 GEEARN C[C@@]1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047357328 570954194 /nfs/dbraw/zinc/95/41/94/570954194.db2.gz ZKBQMCNMLMFSRF-IBGZPJMESA-N 0 0 380.360 2.312 50 30 GEEARN COC(=O)[C@H]1Cc2sccc2C(=NNS(=O)(=O)c2ccc(C)cc2)C1 ZINC000252618472 571021734 /nfs/dbraw/zinc/02/17/34/571021734.db2.gz LHSCCBOYRHOUSA-GFCCVEGCSA-N 0 0 378.475 2.475 50 30 GEEARN O=C1N/C(=C\c2ccco2)S/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000022781602 642409393 /nfs/dbraw/zinc/40/93/93/642409393.db2.gz RYGLSRYPWHMAAE-LUOFJIKJSA-N 0 0 379.375 2.137 50 30 GEEARN CNS(=O)(=O)C[C@@H]1CCCN(C(=O)Nc2ccc(CC#N)cc2Cl)C1 ZINC000888100573 654065800 /nfs/dbraw/zinc/06/58/00/654065800.db2.gz ZGXQOUARBWMOCQ-CYBMUJFWSA-N 0 0 384.889 2.199 50 30 GEEARN Cc1sc2nc(CN3CCN(C[C@@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C ZINC000096794667 231001279 /nfs/dbraw/zinc/00/12/79/231001279.db2.gz GNNFBNIMWAPWQR-OAHLLOKOSA-N 0 0 384.509 2.163 50 30 GEEARN O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200801 210216462 /nfs/dbraw/zinc/21/64/62/210216462.db2.gz TYADICXIHJPBGG-IAQYHMDHSA-N 0 0 376.372 2.009 50 30 GEEARN Cn1c2nc(N)c(C#N)c(-c3cccc(Cl)c3Cl)c2c(=O)n(C)c1=O ZINC000016363807 210189941 /nfs/dbraw/zinc/18/99/41/210189941.db2.gz QRGZIXKGUAZGQZ-UHFFFAOYSA-N 0 0 376.203 2.060 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1 ZINC000015894538 210180006 /nfs/dbraw/zinc/18/00/06/210180006.db2.gz SOSRZSUIANZWSB-QLTQQZPISA-N 0 0 388.873 2.491 50 30 GEEARN C=CCOC[C@@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(C)C ZINC000036159678 120305221 /nfs/dbraw/zinc/30/52/21/120305221.db2.gz OPTXDYBTVMRHNP-ZDUSSCGKSA-N 0 0 377.510 2.247 50 30 GEEARN CSc1nc(C2CC2)cc(C(=O)N2CCN(c3ncccn3)CC2)c1C#N ZINC000014237722 210112571 /nfs/dbraw/zinc/11/25/71/210112571.db2.gz CDURPGJIFDRGKD-UHFFFAOYSA-N 0 0 380.477 2.305 50 30 GEEARN N#Cc1ccc(NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1 ZINC000013733368 210086834 /nfs/dbraw/zinc/08/68/34/210086834.db2.gz BMHOTVYPFFITLE-HNNXBMFYSA-N 0 0 384.461 2.245 50 30 GEEARN COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)C ZINC000013692745 210081914 /nfs/dbraw/zinc/08/19/14/210081914.db2.gz RTEMKXRAPVGTDR-UHFFFAOYSA-N 0 0 376.438 2.072 50 30 GEEARN CCCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1 ZINC000013115565 210050559 /nfs/dbraw/zinc/05/05/59/210050559.db2.gz RMRNPHQJIWMPGA-QDASYUEBSA-N 0 0 380.491 2.291 50 30 GEEARN N#Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2N)cc1 ZINC000012977531 210038463 /nfs/dbraw/zinc/03/84/63/210038463.db2.gz WMLPJDUSFZNYAS-UHFFFAOYSA-N 0 0 398.423 2.312 50 30 GEEARN C[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000012872894 210020344 /nfs/dbraw/zinc/02/03/44/210020344.db2.gz PQSOWKQFOOPKGB-SJKOYZFVSA-N 0 0 379.372 2.218 50 30 GEEARN COc1ccc([C@@H](CNC(=O)c2ccc(C#N)cc2)N2CCOCC2)cc1OC ZINC000012807831 210012584 /nfs/dbraw/zinc/01/25/84/210012584.db2.gz HFNMIFHMKYVWDQ-LJQANCHMSA-N 0 0 395.459 2.379 50 30 GEEARN CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)Cc1ccccc1C#N ZINC000012757042 210003208 /nfs/dbraw/zinc/00/32/08/210003208.db2.gz GXUYDRKXNWNVMW-UHFFFAOYSA-N 0 0 379.388 2.237 50 30 GEEARN CCN(Cc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000010430567 209859710 /nfs/dbraw/zinc/85/97/10/209859710.db2.gz VQNQXVJLYCMLSB-UHFFFAOYSA-N 0 0 375.432 2.065 50 30 GEEARN CCCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1 ZINC000004295667 531513254 /nfs/dbraw/zinc/51/32/54/531513254.db2.gz RMRNPHQJIWMPGA-MPOGACDISA-N 0 0 380.491 2.291 50 30 GEEARN Cc1nn(C)c(NN=C2C(=O)Nc3ccc(Br)cc32)c1[N+](=O)[O-] ZINC000004587233 531516563 /nfs/dbraw/zinc/51/65/63/531516563.db2.gz HMOKCFDDDJTKRA-UHFFFAOYSA-N 0 0 379.174 2.168 50 30 GEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC ZINC000005369957 209588600 /nfs/dbraw/zinc/58/86/00/209588600.db2.gz DDDMKQGWCBEXFO-KQDATDAWSA-N 0 0 388.898 2.360 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1 ZINC000005325254 209587000 /nfs/dbraw/zinc/58/70/00/209587000.db2.gz VBNAMHIERXFFRT-AYGAQVIVSA-N 0 0 384.910 2.347 50 30 GEEARN N#Cc1ccccc1OCC(=O)NCC(=O)Nc1ccccc1Br ZINC000003435935 209435820 /nfs/dbraw/zinc/43/58/20/209435820.db2.gz IBALOZBIAZCMQI-UHFFFAOYSA-N 0 0 388.221 2.454 50 30 GEEARN CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N=C1NCCS1 ZINC000002835586 209389860 /nfs/dbraw/zinc/38/98/60/209389860.db2.gz NQBIWMJXJNTJRU-GFCCVEGCSA-N 0 0 384.299 2.423 50 30 GEEARN CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC#N ZINC000002659440 209377037 /nfs/dbraw/zinc/37/70/37/209377037.db2.gz HQLFDPICVZDVFY-LBPRGKRZSA-N 0 0 397.305 2.460 50 30 GEEARN COc1cc(/C=C2/NC(=S)N(C)C2=O)cc(Br)c1OCC#N ZINC000002178027 209348799 /nfs/dbraw/zinc/34/87/99/209348799.db2.gz LGGWUMZMXBPHTD-UXBLZVDNSA-N 0 0 382.239 2.047 50 30 GEEARN CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccccc1 ZINC000002077373 209346166 /nfs/dbraw/zinc/34/61/66/209346166.db2.gz XXVZTGQNXGDBIU-WOJGMQOQSA-N 0 0 379.463 2.020 50 30 GEEARN CCOC(=O)c1nn(-c2ccccc2C)c2nc(CC(C)C)c(C#N)c(=O)n12 ZINC000001016940 209289060 /nfs/dbraw/zinc/28/90/60/209289060.db2.gz QAMRSCZEWLPYGC-UHFFFAOYSA-N 0 0 379.420 2.436 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc(OCC)c(OCC)c2)n[nH]c1=O ZINC000079106719 209224413 /nfs/dbraw/zinc/22/44/13/209224413.db2.gz PVXCSRAGOMXJAU-UHFFFAOYSA-N 0 0 378.454 2.286 50 30 GEEARN C[C@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN1CCc2ccccc2C1 ZINC000077197645 212058979 /nfs/dbraw/zinc/05/89/79/212058979.db2.gz YYRVRSQOXNTYDT-VGSWGCGISA-N 0 0 376.456 2.393 50 30 GEEARN C=CCN1C(=S)N=NC1c1sc(NC(=O)CNC(=O)C(C)(C)C)nc1C ZINC000026298659 209178243 /nfs/dbraw/zinc/17/82/43/209178243.db2.gz WHLKXUGOMYHHNZ-UHFFFAOYSA-N 0 0 394.526 2.286 50 30 GEEARN C=CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1 ZINC000009054013 209161510 /nfs/dbraw/zinc/16/15/10/209161510.db2.gz GHOSZPPJQQOFNO-UHFFFAOYSA-N 0 0 387.461 2.460 50 30 GEEARN C=CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccc(C)cc1)c3=O ZINC000008706154 209161558 /nfs/dbraw/zinc/16/15/58/209161558.db2.gz HEATXXTYBZFRFF-OAHLLOKOSA-N 0 0 392.463 2.196 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)COc2cccc(C(F)(F)F)c2)C1 ZINC000225803646 211927684 /nfs/dbraw/zinc/92/76/84/211927684.db2.gz HHDOVPLSHXDKCQ-AWEZNQCLSA-N 0 0 392.337 2.426 50 30 GEEARN C=CCN1C(=O)[C@H]2[C@H](CC(C)C)[NH2+][C@]3(c4cccc(Cl)c4NC3=O)[C@H]2C1=O ZINC000005482889 209140548 /nfs/dbraw/zinc/14/05/48/209140548.db2.gz WCFWXUIBSGNMKL-UJKGCTCZSA-N 0 0 387.867 2.293 50 30 GEEARN C=CCn1c(COc2ccccc2)nnc1SCC(=O)NC1=NCCS1 ZINC000004736027 209140353 /nfs/dbraw/zinc/14/03/53/209140353.db2.gz BCQFREXQZCVPMD-UHFFFAOYSA-N 0 0 389.506 2.354 50 30 GEEARN C=CCN1C(=O)[C@H]2[C@H](CC(C)C)[NH2+][C@]3(c4cc(Cl)ccc4NC3=O)[C@H]2C1=O ZINC000005451396 209140149 /nfs/dbraw/zinc/14/01/49/209140149.db2.gz VUNZYELLGJTIJV-ZFCANOHDSA-N 0 0 387.867 2.293 50 30 GEEARN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCC ZINC000004813722 209140304 /nfs/dbraw/zinc/14/03/04/209140304.db2.gz ITVRTFNVIQKVEV-XNTDXEJSSA-N 0 0 388.420 2.278 50 30 GEEARN C#CCOc1c(Br)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OC ZINC000004903810 209139926 /nfs/dbraw/zinc/13/99/26/209139926.db2.gz OSKOKUULIRBOAR-WQLSENKSSA-N 0 0 395.278 2.499 50 30 GEEARN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000005167937 211561327 /nfs/dbraw/zinc/56/13/27/211561327.db2.gz QXSPZYHCJIYGMS-GOSISDBHSA-N 0 0 388.855 2.450 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3Cc2ccccc2)n(C)c1=O ZINC000004249319 211537030 /nfs/dbraw/zinc/53/70/30/211537030.db2.gz UWZITUUWNUGLNH-HNNXBMFYSA-N 0 0 379.464 2.129 50 30 GEEARN N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)cc1 ZINC000096596259 211345338 /nfs/dbraw/zinc/34/53/38/211345338.db2.gz QLKSNQBTLPWWLJ-GDNBJRDFSA-N 0 0 381.457 2.317 50 30 GEEARN CCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000091289338 211190402 /nfs/dbraw/zinc/19/04/02/211190402.db2.gz LRKKBSUCFVKXJJ-UHFFFAOYSA-N 0 0 377.448 2.208 50 30 GEEARN Cc1cc(C(F)(F)F)nc(CCn2ccc3nc(O)c(C#N)cc3c2=O)n1 ZINC000067851669 211024376 /nfs/dbraw/zinc/02/43/76/211024376.db2.gz PFJSWTFUIMRFKC-UHFFFAOYSA-N 0 0 375.310 2.334 50 30 GEEARN Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(C(=O)c1ccc(C#N)cc1)C2 ZINC000035405886 210683809 /nfs/dbraw/zinc/68/38/09/210683809.db2.gz RPELXFRKAPHURZ-UHFFFAOYSA-N 0 0 399.454 2.420 50 30 GEEARN N#Cc1ccsc1NC(=O)CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000021904067 210398597 /nfs/dbraw/zinc/39/85/97/210398597.db2.gz ALVXMIKNJMPLON-UHFFFAOYSA-N 0 0 398.488 2.495 50 30 GEEARN COC(=O)[C@@H]1[C@@H]2C3=C(CCC3=O)C[C@@H]2[C@@H]2CC3=C(C(=O)CC3)[C@@H]2[C@@H]1C(=O)OC ZINC000043762004 533078907 /nfs/dbraw/zinc/07/89/07/533078907.db2.gz DGYVSDHTPDYGPW-CEYLTPQGSA-N 0 0 384.428 2.170 50 30 GEEARN COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2c(=O)nc2sccn23)c1 ZINC000019874368 210305378 /nfs/dbraw/zinc/30/53/78/210305378.db2.gz MVEIQAYTEARGHX-UHFFFAOYSA-N 0 0 379.401 2.442 50 30 GEEARN CCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c2ccccc2c1=O ZINC000008806692 221059919 /nfs/dbraw/zinc/05/99/19/221059919.db2.gz NWTSLYMMPBHARQ-CYBMUJFWSA-N 0 0 390.399 2.472 50 30 GEEARN CNC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)c2ccccc2O1 ZINC000011158186 221111377 /nfs/dbraw/zinc/11/13/77/221111377.db2.gz IJDOSYYMFGCUOQ-QGZVFWFLSA-N 0 0 385.807 2.131 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011907268 533391013 /nfs/dbraw/zinc/39/10/13/533391013.db2.gz WZKHNUJEAGAYLU-VWJITQGSSA-N 0 0 382.507 2.261 50 30 GEEARN N#Cc1cccc(C(=O)Nc2cnn(-c3ncc(N4CCSCC4)cn3)c2)c1 ZINC000065231852 136160600 /nfs/dbraw/zinc/16/06/00/136160600.db2.gz CGRNNGLZPSNSOZ-UHFFFAOYSA-N 0 0 391.460 2.339 50 30 GEEARN CC(=O)c1cccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)c1 ZINC000070922418 136165311 /nfs/dbraw/zinc/16/53/11/136165311.db2.gz GQOUFXFDMHQQAO-UHFFFAOYSA-N 0 0 398.488 2.351 50 30 GEEARN C=C(Br)CNC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O ZINC000058407493 518581767 /nfs/dbraw/zinc/58/17/67/518581767.db2.gz BPOWLFVNMWKOGE-MGPLVRAMSA-N 0 0 386.290 2.148 50 30 GEEARN C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CC(=O)Nc2ccccc21 ZINC000009304974 518926489 /nfs/dbraw/zinc/92/64/89/518926489.db2.gz KJNBUOUDEJNQCJ-KRWDZBQOSA-N 0 0 378.432 2.068 50 30 GEEARN C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)C(C)C)CC1 ZINC000036209564 518927366 /nfs/dbraw/zinc/92/73/66/518927366.db2.gz WJEGYXZCUYYYQE-MRXNPFEDSA-N 0 0 377.510 2.043 50 30 GEEARN C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036212683 518928107 /nfs/dbraw/zinc/92/81/07/518928107.db2.gz NUPVOQUDPKGROO-HXUWFJFHSA-N 0 0 385.508 2.372 50 30 GEEARN C=CCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)CN(C(=O)NCC)C1 ZINC000034710996 518929025 /nfs/dbraw/zinc/92/90/25/518929025.db2.gz IELKFNCXDGHZCW-CVEARBPZSA-N 0 0 375.469 2.141 50 30 GEEARN C=CCn1c(C)nnc1SCc1nc(=O)c2c(C)c(C(=O)OC)sc2[nH]1 ZINC000006618893 519173718 /nfs/dbraw/zinc/17/37/18/519173718.db2.gz WKZBMWBXMCYYFJ-UHFFFAOYSA-N 0 0 391.478 2.458 50 30 GEEARN C=CCn1cnnc1SCC1=C(C(=O)OCC)[C@H](c2ccccc2)NC(=O)N1 ZINC000014197476 519285126 /nfs/dbraw/zinc/28/51/26/519285126.db2.gz WOKZVJOGKJTKOW-INIZCTEOSA-N 0 0 399.476 2.428 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314259 519571583 /nfs/dbraw/zinc/57/15/83/519571583.db2.gz PGPFCWYLJXFZCM-SYWZAZHRSA-N 0 0 384.498 2.469 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000101667191 519572052 /nfs/dbraw/zinc/57/20/52/519572052.db2.gz GLGLDJBTKYPSCX-SMXHQDLGSA-N 0 0 380.535 2.372 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000101314263 519572272 /nfs/dbraw/zinc/57/22/72/519572272.db2.gz PGPFCWYLJXFZCM-YKHTYXQRSA-N 0 0 384.498 2.469 50 30 GEEARN CC/C(=N/NS(=O)(=O)c1ccc(OC)cc1OC)c1cc(O)ccc1O ZINC000017077736 520176034 /nfs/dbraw/zinc/17/60/34/520176034.db2.gz DYLRDLXJIAXITJ-JXAWBTAJSA-N 0 0 380.422 2.208 50 30 GEEARN CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1O ZINC000017077179 521316042 /nfs/dbraw/zinc/31/60/42/521316042.db2.gz HUIPEUIBNIPLFM-WOJGMQOQSA-N 0 0 377.422 2.062 50 30 GEEARN CC[C@H](C)c1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1 ZINC000098072269 522039403 /nfs/dbraw/zinc/03/94/03/522039403.db2.gz PLTAZDNDCZORBC-KRWDZBQOSA-N 0 0 379.526 2.437 50 30 GEEARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000032668199 522505650 /nfs/dbraw/zinc/50/56/50/522505650.db2.gz XLIHRUJDRQWLAW-KRWDZBQOSA-N 0 0 398.385 2.264 50 30 GEEARN CN(CCC#N)C(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 ZINC000004272341 522665813 /nfs/dbraw/zinc/66/58/13/522665813.db2.gz XQEWDZDIMQPLPQ-UHFFFAOYSA-N 0 0 380.448 2.209 50 30 GEEARN CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 ZINC000006107483 522670440 /nfs/dbraw/zinc/67/04/40/522670440.db2.gz AADHKOOUSFGWJX-UHFFFAOYSA-N 0 0 379.445 2.245 50 30 GEEARN COC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)NC3CCCCC3)cc2)C1=O ZINC000019859088 522870708 /nfs/dbraw/zinc/87/07/08/522870708.db2.gz ROTFTAKQGPUWFD-PDGQHHTCSA-N 0 0 398.459 2.475 50 30 GEEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3c(C(N)=O)cnn32)ccc1O ZINC000040286098 522921865 /nfs/dbraw/zinc/92/18/65/522921865.db2.gz FJXZPDBVKFXFKP-QGZVFWFLSA-N 0 0 382.420 2.354 50 30 GEEARN COc1ccc(-c2nnn(CC(=O)Nc3ccc(CC#N)cc3)n2)cc1OC ZINC000005320893 523270428 /nfs/dbraw/zinc/27/04/28/523270428.db2.gz WYGURCMIYHQGGK-UHFFFAOYSA-N 0 0 378.392 2.062 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000004311919 523560451 /nfs/dbraw/zinc/56/04/51/523560451.db2.gz HJBUCCSXAODJAC-QGZVFWFLSA-N 0 0 398.371 2.174 50 30 GEEARN CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC#Cc2ccccc2)C1=O ZINC000014227228 523746514 /nfs/dbraw/zinc/74/65/14/523746514.db2.gz BQUFTGZTKHDRSL-QFIPXVFZSA-N 0 0 375.428 2.012 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1 ZINC000102932359 523789672 /nfs/dbraw/zinc/78/96/72/523789672.db2.gz GXEIWADTFUMMLA-GHNGSUTGSA-N 0 0 382.416 2.467 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000105711697 524035150 /nfs/dbraw/zinc/03/51/50/524035150.db2.gz YYCRPRWJXSWADQ-LNKKFFRNSA-N 0 0 397.519 2.190 50 30 GEEARN COc1ccc(O)c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1 ZINC000009310739 524723104 /nfs/dbraw/zinc/72/31/04/524723104.db2.gz XSRYJDLOMOSMNM-DEDYPNTBSA-N 0 0 383.456 2.232 50 30 GEEARN COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cccnc3)S2)cc1 ZINC000017969514 524997028 /nfs/dbraw/zinc/99/70/28/524997028.db2.gz NDYSDUIXNJFSRL-ZROIWOOFSA-N 0 0 375.431 2.039 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102857717 525214119 /nfs/dbraw/zinc/21/41/19/525214119.db2.gz FUBGZNUNPXYRML-GROYHEBESA-N 0 0 398.371 2.017 50 30 GEEARN C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)ONC(=N)c1cccs1 ZINC000036612187 525320508 /nfs/dbraw/zinc/32/05/08/525320508.db2.gz BNALZAFKFTXDHR-SECBINFHSA-N 0 0 396.266 2.493 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102888486 525787108 /nfs/dbraw/zinc/78/71/08/525787108.db2.gz ZJEKFBFRJZKWMG-GROYHEBESA-N 0 0 387.457 2.487 50 30 GEEARN Cc1ccc(C(=O)C[C@H]2SC(N=Nc3csc(=O)[nH]3)NC2=O)cc1C ZINC000012583151 526051634 /nfs/dbraw/zinc/05/16/34/526051634.db2.gz YUXZOMYRUGPLSF-GFCCVEGCSA-N 0 0 376.463 2.234 50 30 GEEARN N#CCc1ccc(OC[C@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1 ZINC000025231092 526486404 /nfs/dbraw/zinc/48/64/04/526486404.db2.gz PZBKTPWIBFZNKI-OAQYLSRUSA-N 0 0 395.503 2.189 50 30 GEEARN C=CCNC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)cc(-n2cnnn2)c1 ZINC000012509145 526639195 /nfs/dbraw/zinc/63/91/95/526639195.db2.gz ISYHPSJLFVNVIW-UHFFFAOYSA-N 0 0 395.419 2.271 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000102862908 526952905 /nfs/dbraw/zinc/95/29/05/526952905.db2.gz OPOGQGCBNBFZDF-UYTDBDHRSA-N 0 0 386.335 2.148 50 30 GEEARN C#CCNC(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21 ZINC000058355602 527041611 /nfs/dbraw/zinc/04/16/11/527041611.db2.gz DCNATRXUDQFLBL-UHFFFAOYSA-N 0 0 377.400 2.376 50 30 GEEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000019991105 527629959 /nfs/dbraw/zinc/62/99/59/527629959.db2.gz PSFBEPOVEIOALP-BREAQWACSA-N 0 0 392.455 2.183 50 30 GEEARN N#Cc1ccnc(N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)c1 ZINC000048265403 570225674 /nfs/dbraw/zinc/22/56/74/570225674.db2.gz BPGVQZBYYSAXQA-UHFFFAOYSA-N 0 0 389.459 2.433 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000015887133 570285615 /nfs/dbraw/zinc/28/56/15/570285615.db2.gz XAAJYBYRILNKDC-UHFFFAOYSA-N 0 0 388.405 2.318 50 30 GEEARN N#Cc1ccnc(O[C@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000575613778 570338859 /nfs/dbraw/zinc/33/88/59/570338859.db2.gz UBJBOLURSPLXFK-FQEVSTJZSA-N 0 0 392.459 2.473 50 30 GEEARN COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1O ZINC000004857120 570349533 /nfs/dbraw/zinc/34/95/33/570349533.db2.gz XNWDIZDSFYAREL-DEDYPNTBSA-N 0 0 383.456 2.232 50 30 GEEARN COc1cc(/C=C/c2nc(C#N)c(N3CCN(C)CC3)o2)cc(OC)c1OC ZINC000004868182 570350865 /nfs/dbraw/zinc/35/08/65/570350865.db2.gz YIYPTLVYJOJGQZ-AATRIKPKSA-N 0 0 384.436 2.494 50 30 GEEARN Cn1cc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@@H]2c2cccnc2)cn1 ZINC000006276444 570356852 /nfs/dbraw/zinc/35/68/52/570356852.db2.gz LVWGQRWJFNERST-GFCCVEGCSA-N 0 0 375.314 2.121 50 30 GEEARN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC)C1 ZINC000004898814 570358688 /nfs/dbraw/zinc/35/86/88/570358688.db2.gz KJZORKCOLVWMIU-UONOGXRCSA-N 0 0 382.420 2.189 50 30 GEEARN C[C@H](C(=O)Nc1cc(Cl)ccc1C#N)N1C(=O)c2ccccc2S1(=O)=O ZINC000004940749 570377906 /nfs/dbraw/zinc/37/79/06/570377906.db2.gz YTVJPYJEWZLGHN-SNVBAGLBSA-N 0 0 389.820 2.383 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1N(C)C2=O ZINC000004592588 570386436 /nfs/dbraw/zinc/38/64/36/570386436.db2.gz AKUVRPADVAAOIJ-JOCHJYFZSA-N 0 0 396.443 2.308 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000005156089 570433683 /nfs/dbraw/zinc/43/36/83/570433683.db2.gz UUVNNQNWWCJGFJ-SWLSLZBESA-N 0 0 389.296 2.070 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C2\CSC[C@@H]2NC(=O)c2ccccc2)cc1 ZINC000005746319 570455038 /nfs/dbraw/zinc/45/50/38/570455038.db2.gz RYKZPPBDIKJQDM-TXCMAPRMSA-N 0 0 389.502 2.175 50 30 GEEARN N#Cc1ccc(OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)cc1 ZINC000006654512 570521100 /nfs/dbraw/zinc/52/11/00/570521100.db2.gz ZCDRYOBFGTUBDB-OAHLLOKOSA-N 0 0 395.440 2.325 50 30 GEEARN C[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1 ZINC000005239214 570524610 /nfs/dbraw/zinc/52/46/10/570524610.db2.gz OSLHOPISHWNEHA-HIFRSBDPSA-N 0 0 381.388 2.070 50 30 GEEARN CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005243365 570526124 /nfs/dbraw/zinc/52/61/24/570526124.db2.gz USWPCAYORGDOIJ-IEAPLQLESA-N 0 0 396.534 2.277 50 30 GEEARN COCc1cc(C)n(CC(=O)Nc2cc(Cl)ccc2OC)c(=O)c1C#N ZINC000006720890 570549890 /nfs/dbraw/zinc/54/98/90/570549890.db2.gz NGQRTJVDMZZYTM-UHFFFAOYSA-N 0 0 375.812 2.476 50 30 GEEARN CCN(CC)C(=O)CN1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000006756301 570572315 /nfs/dbraw/zinc/57/23/15/570572315.db2.gz GBYICHIJSNCNLE-UHFFFAOYSA-N 0 0 399.539 2.103 50 30 GEEARN CC(C)Cc1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006758990 570573979 /nfs/dbraw/zinc/57/39/79/570573979.db2.gz PSGKTNIZAAEEPZ-UHFFFAOYSA-N 0 0 395.551 2.385 50 30 GEEARN COCCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681619 570601820 /nfs/dbraw/zinc/60/18/20/570601820.db2.gz KGJYLKYQKAOYGU-UGKGYDQZSA-N 0 0 390.487 2.188 50 30 GEEARN C=CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12 ZINC000169681752 570602340 /nfs/dbraw/zinc/60/23/40/570602340.db2.gz LXZSLCVOAGDMEP-HKUYNNGSSA-N 0 0 393.447 2.160 50 30 GEEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000003609716 570612582 /nfs/dbraw/zinc/61/25/82/570612582.db2.gz JVERETZUCMLUOW-UHFFFAOYSA-N 0 0 389.864 2.358 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1 ZINC000006813950 570618106 /nfs/dbraw/zinc/61/81/06/570618106.db2.gz CFAJMFQIBBMCBD-WOOAAIBNSA-N 0 0 396.443 2.424 50 30 GEEARN Cc1cccc(Cc2nnc(CCNS(=O)(=O)c3cccc(C#N)c3)[nH]2)c1 ZINC000064969901 570620276 /nfs/dbraw/zinc/62/02/76/570620276.db2.gz PWVIRMUOPWOCFR-UHFFFAOYSA-N 0 0 381.461 2.097 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1 ZINC000012421018 570672742 /nfs/dbraw/zinc/67/27/42/570672742.db2.gz LSRKLTJLTOQNKE-ZDUSSCGKSA-N 0 0 376.438 2.054 50 30 GEEARN N#Cc1ccc(S(=O)(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)cc1 ZINC000032628640 570710148 /nfs/dbraw/zinc/71/01/48/570710148.db2.gz WENUNKJERCFSDC-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN O=C(CCCN(Cc1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NO ZINC000004022986 570726967 /nfs/dbraw/zinc/72/69/67/570726967.db2.gz IYQQRVRMNRMOIF-UHFFFAOYSA-N 0 0 399.450 2.133 50 30 GEEARN O=S(=O)(N/N=C/c1ccc2c(c1)OCO2)c1ccc(Br)cc1 ZINC000003145466 570733988 /nfs/dbraw/zinc/73/39/88/570733988.db2.gz PUODPXNEIUFTQS-LZYBPNLTSA-N 0 0 383.223 2.490 50 30 GEEARN COC(=O)Cn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100876989 570778320 /nfs/dbraw/zinc/77/83/20/570778320.db2.gz JWLCJQBSXDKEIJ-VZCXRCSSSA-N 0 0 381.413 2.497 50 30 GEEARN CCOc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NO)cc1 ZINC000004270236 570793575 /nfs/dbraw/zinc/79/35/75/570793575.db2.gz SGERAECKBPDUEQ-UHFFFAOYSA-N 0 0 387.465 2.193 50 30 GEEARN CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CO3)cc2)cc1 ZINC000034774139 570797516 /nfs/dbraw/zinc/79/75/16/570797516.db2.gz ADEXXMLIERNFQB-OAHLLOKOSA-N 0 0 383.447 2.023 50 30 in-vitro GEEARN CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000007130572 570800684 /nfs/dbraw/zinc/80/06/84/570800684.db2.gz CCVKDTMILIYICN-SFHVURJKSA-N 0 0 384.457 2.250 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000101152753 570815018 /nfs/dbraw/zinc/81/50/18/570815018.db2.gz XIPNPNVPHSWEBS-NOCRFKNCSA-N 0 0 378.856 2.347 50 30 GEEARN COc1ccc(OCC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000065562950 570830877 /nfs/dbraw/zinc/83/08/77/570830877.db2.gz MLKDPNMDMIPHJQ-SFHVURJKSA-N 0 0 397.456 2.486 50 30 GEEARN CN(Cc1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O ZINC000014400263 570843408 /nfs/dbraw/zinc/84/34/08/570843408.db2.gz MBUFMWDWLCAKIA-UHFFFAOYSA-N 0 0 387.461 2.162 50 30 GEEARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1C[C@@H]1CCCO1 ZINC000007534669 570870624 /nfs/dbraw/zinc/87/06/24/570870624.db2.gz GEIMGSDOSSHUIH-INIZCTEOSA-N 0 0 384.392 2.108 50 30 GEEARN Cc1nc2cc(Nc3c(C#N)c(=O)n(C)c(=O)n3C)ccc2n1-c1ccccc1 ZINC000012573703 570874885 /nfs/dbraw/zinc/87/48/85/570874885.db2.gz JDGKBJKMDCQICU-UHFFFAOYSA-N 0 0 386.415 2.347 50 30 GEEARN O=S1(=O)C[C@@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@H]2C1 ZINC000334158003 570875899 /nfs/dbraw/zinc/87/58/99/570875899.db2.gz HONJJRHURIBJNQ-MKTWZNMCSA-P 0 0 380.446 2.333 50 30 GEEARN COC(=O)C1C=CC(=NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)C=C1 ZINC000334158259 570876402 /nfs/dbraw/zinc/87/64/02/570876402.db2.gz BRFGFUSCQQDCLY-UHFFFAOYSA-N 0 0 387.413 2.310 50 30 GEEARN O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000016006077 570911148 /nfs/dbraw/zinc/91/11/48/570911148.db2.gz JEGQAZULPDYSSR-UHFFFAOYSA-N 0 0 375.425 2.478 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000105350917 570921884 /nfs/dbraw/zinc/92/18/84/570921884.db2.gz LIYAUHWLYPEMEU-GNFYLKPWSA-N 0 0 396.490 2.063 50 30 GEEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000019171187 570930710 /nfs/dbraw/zinc/93/07/10/570930710.db2.gz GEBCXLNDDIGKHM-OTWHNJEPSA-N 0 0 376.391 2.233 50 30 GEEARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047347475 570954223 /nfs/dbraw/zinc/95/42/23/570954223.db2.gz NXDTUXGXPQPYJO-LJQANCHMSA-N 0 0 380.360 2.312 50 30 GEEARN C#CCCN1CCN(C(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 ZINC000058378015 570984067 /nfs/dbraw/zinc/98/40/67/570984067.db2.gz WMZAFJWEOFZSBH-MDZDMXLPSA-N 0 0 379.504 2.106 50 30 GEEARN C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000252523034 570987173 /nfs/dbraw/zinc/98/71/73/570987173.db2.gz BRGBEQWXVUCGMI-GPINWOSQSA-N 0 0 394.431 2.383 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(C#N)cc2)s1 ZINC000045225587 570989323 /nfs/dbraw/zinc/98/93/23/570989323.db2.gz OAJRUSZZXNZNDP-INIZCTEOSA-N 0 0 389.502 2.398 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1 ZINC000012768413 571020745 /nfs/dbraw/zinc/02/07/45/571020745.db2.gz WRQURUIOSSHEHY-UHFFFAOYSA-N 0 0 376.460 2.023 50 30 GEEARN C=CCn1c(S[C@@H](C(C)=O)C(=O)N(C)C)nc2sc(CC)cc2c1=O ZINC000003267898 642321834 /nfs/dbraw/zinc/32/18/34/642321834.db2.gz TVTWILOATNTJQO-ZDUSSCGKSA-N 0 0 379.507 2.344 50 30 GEEARN CC[C@@H]1CSC(Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)=N1 ZINC000008480729 642352577 /nfs/dbraw/zinc/35/25/77/642352577.db2.gz CMJWJPVQZPTRLO-LLVKDONJSA-N 0 0 389.930 2.463 50 30 GEEARN N#CCCn1cc(C=NNC(N)=S)c(-c2ccc(Br)cc2)n1 ZINC000263629275 645669521 /nfs/dbraw/zinc/66/95/21/645669521.db2.gz WYHUOAPUTIIPIK-UHFFFAOYSA-N 0 0 377.271 2.393 50 30 GEEARN Fc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000004481917 230834651 /nfs/dbraw/zinc/83/46/51/230834651.db2.gz ZGEMPWYJJOCEFW-KGENOOAVSA-N 0 0 385.447 2.284 50 30 GEEARN Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c(C)n1CC(F)(F)F ZINC000019229795 210232989 /nfs/dbraw/zinc/23/29/89/210232989.db2.gz JOQUIWLBXQIRKG-UHFFFAOYSA-N 0 0 382.298 2.492 50 30 GEEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([C@@H]2NC(=O)N=C(C)C2C(C)=O)cc1 ZINC000018285676 210220038 /nfs/dbraw/zinc/22/00/38/210220038.db2.gz VDRZANDQXVHSRF-HDICACEKSA-N 0 0 382.420 2.120 50 30 GEEARN COc1cc(C=NN2C(=S)N=NC2c2n[nH]c3c2CCC3)cc(OC)c1O ZINC000018166296 210215329 /nfs/dbraw/zinc/21/53/29/210215329.db2.gz WKOMRUVWKXBOPZ-QGMBQPNBSA-N 0 0 386.437 2.051 50 30 GEEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)C1CC1 ZINC000015894369 210179160 /nfs/dbraw/zinc/17/91/60/210179160.db2.gz VBNAMHIERXFFRT-IAOFPLEJSA-N 0 0 384.910 2.347 50 30 GEEARN Cc1nc(-c2ccc3c(c2)CCN3c2c(C#N)c(=O)n(C)c(=O)n2C)cs1 ZINC000014279723 210114202 /nfs/dbraw/zinc/11/42/02/210114202.db2.gz CKXQLIHRIVUHRZ-UHFFFAOYSA-N 0 0 379.445 2.082 50 30 GEEARN N#Cc1ccccc1NC(=O)c1nn([C@@H]2CCS(=O)(=O)C2)c2c1CCCC2 ZINC000013734176 210086147 /nfs/dbraw/zinc/08/61/47/210086147.db2.gz KKLLKYSDPFQRFW-CQSZACIVSA-N 0 0 384.461 2.245 50 30 GEEARN C=CCN1C(=O)C[C@H](C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1 ZINC000013115946 210051844 /nfs/dbraw/zinc/05/18/44/210051844.db2.gz ZBOKXKGYZDWCEJ-ITZAQCPESA-N 0 0 375.450 2.117 50 30 GEEARN CCCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1 ZINC000013115564 210051394 /nfs/dbraw/zinc/05/13/94/210051394.db2.gz RMRNPHQJIWMPGA-PLDZJGDPSA-N 0 0 380.491 2.291 50 30 GEEARN CN(CC(=O)N[C@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000013012963 210047594 /nfs/dbraw/zinc/04/75/94/210047594.db2.gz PICBMCFVCHBUMJ-HXUWFJFHSA-N 0 0 383.473 2.446 50 30 GEEARN CC(=O)c1cccc(S(=O)(=O)NCCC(=O)OCc2cccc(C#N)c2)c1 ZINC000012904358 210025692 /nfs/dbraw/zinc/02/56/92/210025692.db2.gz RDPNPSZMBYQFNQ-UHFFFAOYSA-N 0 0 386.429 2.173 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O ZINC000012877847 210023278 /nfs/dbraw/zinc/02/32/78/210023278.db2.gz XCNNIWCCZOGJGH-FUNVUKJBSA-N 0 0 385.376 2.344 50 30 GEEARN C[C@H]1CCCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012813294 210015204 /nfs/dbraw/zinc/01/52/04/210015204.db2.gz KRINLGUSKQVDJK-HNNXBMFYSA-N 0 0 375.494 2.360 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2cccc3ccccc32)c1 ZINC000012774790 210006946 /nfs/dbraw/zinc/00/69/46/210006946.db2.gz OUGHHTKRUPCICO-KRWDZBQOSA-N 0 0 378.384 2.100 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000011000980 209869961 /nfs/dbraw/zinc/86/99/61/209869961.db2.gz FJFCQGSWYOAEST-UHFFFAOYSA-N 0 0 383.473 2.404 50 30 GEEARN NS(=O)(=O)c1ccc(N=NC2CSCc3ccccc32)c([N+](=O)[O-])c1 ZINC000004322638 531513410 /nfs/dbraw/zinc/51/34/10/531513410.db2.gz QXKJNEINGGCRRT-NBVRZTHBSA-N 0 0 378.435 2.305 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005245908 531517773 /nfs/dbraw/zinc/51/77/73/531517773.db2.gz GAOXBPQNSSAYMA-BCHHYXHLSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1C(=NC(=O)CSCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005266656 531518783 /nfs/dbraw/zinc/51/87/83/531518783.db2.gz AJCSKQVOOAHWCY-MPOGACDISA-N 0 0 396.559 2.203 50 30 GEEARN C#CCOc1nc(F)c(Cl)c2c1N(Cc1cccnc1)CCS2(=O)=O ZINC000024614455 531606085 /nfs/dbraw/zinc/60/60/85/531606085.db2.gz AIKKOGZMWOQSFK-UHFFFAOYSA-N 0 0 381.816 2.075 50 30 GEEARN C=C(C)CN(CC)S(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2 ZINC000032825608 531657505 /nfs/dbraw/zinc/65/75/05/531657505.db2.gz VDKAQRBFPLIZPQ-UHFFFAOYSA-N 0 0 389.271 2.367 50 30 GEEARN CCCOc1ccc(C=C2Nc3c(c(=O)n(C)c(=O)n3CCC)C2=O)cc1OC ZINC000007713295 209742636 /nfs/dbraw/zinc/74/26/36/209742636.db2.gz GZFVTIUMIIDAGY-KAMYIIQDSA-N 0 0 399.447 2.404 50 30 GEEARN CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(C)N1 ZINC000007716568 209742372 /nfs/dbraw/zinc/74/23/72/209742372.db2.gz BGYUDJQNVXTGRP-OALUTQOASA-N 0 0 385.427 2.103 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000005443169 209594723 /nfs/dbraw/zinc/59/47/23/209594723.db2.gz GLGLDJBTKYPSCX-LHANULRTSA-N 0 0 380.535 2.372 50 30 GEEARN COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2cc(OC)c(O)c(OC)c2)c1=O ZINC000005215802 209580782 /nfs/dbraw/zinc/58/07/82/209580782.db2.gz NHORHGRDYYPWCN-LSFURLLWSA-N 0 0 394.387 2.491 50 30 GEEARN O=[N+]([O-])c1ccccc1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1 ZINC000004581509 209499383 /nfs/dbraw/zinc/49/93/83/209499383.db2.gz KUDKJCKNGZBYHE-CPNJWEJPSA-N 0 0 382.428 2.426 50 30 GEEARN COc1cccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004291630 209476461 /nfs/dbraw/zinc/47/64/61/209476461.db2.gz AEWCSQKOCULUPA-INIZCTEOSA-N 0 0 395.459 2.293 50 30 GEEARN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1 ZINC000002789339 209384828 /nfs/dbraw/zinc/38/48/28/209384828.db2.gz IRABQXXSZQMXNA-FRKPEAEDSA-N 0 0 383.769 2.289 50 30 GEEARN COCCn1c(SCC(=O)N[C@](C)(C#N)C(C)C)nc2ccccc2c1=O ZINC000002637806 209374653 /nfs/dbraw/zinc/37/46/53/209374653.db2.gz ROFFMEUUNIRQGL-LJQANCHMSA-N 0 0 388.493 2.189 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1 ZINC000010452496 209340474 /nfs/dbraw/zinc/34/04/74/209340474.db2.gz IRYIFRANEBNYRE-UHFFFAOYSA-N 0 0 395.893 2.420 50 30 GEEARN CN(C)c1ccc(C=NNC(=N)C(=N)NN=Cc2ccc(N(C)C)cc2)cc1 ZINC000001678867 209337588 /nfs/dbraw/zinc/33/75/88/209337588.db2.gz HOSCYANUUWEQEX-RNIAWFEPSA-N 0 0 378.484 2.111 50 30 GEEARN N#Cc1ccc(S(=O)(=O)NC[C@H](c2ccco2)N2CCSCC2)cc1 ZINC000253404063 209219147 /nfs/dbraw/zinc/21/91/47/209219147.db2.gz QUSIGOBAJHLUIA-MRXNPFEDSA-N 0 0 377.491 2.220 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccoc1)c1cccs1 ZINC000253472879 209218817 /nfs/dbraw/zinc/21/88/17/209218817.db2.gz QGIPTFZAPXMQAQ-LJQANCHMSA-N 0 0 381.413 2.204 50 30 GEEARN C=C(Cl)COC(=O)c1sccc1S(=O)(=O)N1CCC(CO)CC1 ZINC000063542183 212071612 /nfs/dbraw/zinc/07/16/12/212071612.db2.gz BUTIUBVIOIVCMO-UHFFFAOYSA-N 0 0 379.887 2.050 50 30 GEEARN CS(=O)(=O)OCC(COS(C)(=O)=O)C(c1ccccc1)c1ccccc1 ZINC000001690908 209169681 /nfs/dbraw/zinc/16/96/81/209169681.db2.gz RORUJFOEXOGGSL-UHFFFAOYSA-N 0 0 398.502 2.387 50 30 GEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)s1 ZINC000016685360 209166662 /nfs/dbraw/zinc/16/66/62/209166662.db2.gz QYEOFBINRMAKLA-MGPLVRAMSA-N 0 0 395.510 2.255 50 30 GEEARN C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1 ZINC000012734535 209162721 /nfs/dbraw/zinc/16/27/21/209162721.db2.gz GEKXSJRSYJDLPE-SNVBAGLBSA-N 0 0 393.328 2.214 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2cccc(OC)c2)n(C)c1=O ZINC000008657308 209160783 /nfs/dbraw/zinc/16/07/83/209160783.db2.gz NNKDQTOJOKJLPZ-UHFFFAOYSA-N 0 0 379.420 2.032 50 30 GEEARN C=C(C)CNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000007570513 209152254 /nfs/dbraw/zinc/15/22/54/209152254.db2.gz WXNMPLKPFNCNDP-UHFFFAOYSA-N 0 0 389.930 2.223 50 30 GEEARN C=CCn1c(Oc2cccc(C(F)(F)F)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004936816 209139665 /nfs/dbraw/zinc/13/96/65/209139665.db2.gz CZHUSENKVLUQCZ-UHFFFAOYSA-N 0 0 380.326 2.431 50 30 GEEARN C=CCNC(=O)C(=O)c1cccn1-c1c(C(=O)OCC)cnn1-c1ccccc1 ZINC000004050333 209138790 /nfs/dbraw/zinc/13/87/90/209138790.db2.gz LHPDEEYXXBVZDO-UHFFFAOYSA-N 0 0 392.415 2.325 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)c(C)c2)n(C)c1=O ZINC000004249218 209138310 /nfs/dbraw/zinc/13/83/10/209138310.db2.gz GFFWVUXUBQVYKY-ZDUSSCGKSA-N 0 0 379.464 2.487 50 30 GEEARN C=CCNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000004313641 209138221 /nfs/dbraw/zinc/13/82/21/209138221.db2.gz BOGBIKAUPUQKQV-UHFFFAOYSA-N 0 0 375.406 2.092 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O ZINC000005252074 211562251 /nfs/dbraw/zinc/56/22/51/211562251.db2.gz FFWAOEMZXUJDBV-AWEZNQCLSA-N 0 0 395.463 2.188 50 30 GEEARN C=CCN1C(=S)N(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000001236570 211503584 /nfs/dbraw/zinc/50/35/84/211503584.db2.gz SLVZONGMBTXUFU-STQMWFEESA-N 0 0 387.324 2.208 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101225102 211396433 /nfs/dbraw/zinc/39/64/33/211396433.db2.gz SZOFLSJRKLCEAJ-KRGDBVFUSA-N 0 0 384.910 2.166 50 30 GEEARN CC(=O)c1cccc(N2C(=NC(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101265713 211396088 /nfs/dbraw/zinc/39/60/88/211396088.db2.gz CQUAAHWMEOWMQJ-MPOGACDISA-N 0 0 380.491 2.147 50 30 GEEARN C[C@@H](C(=O)N1CCS/C1=N\Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000097212944 211362865 /nfs/dbraw/zinc/36/28/65/211362865.db2.gz CTUKWRGEDLDAAD-IVERICJVSA-N 0 0 397.500 2.458 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C\c3ccsc3)CC2)cc1 ZINC000096912107 211351359 /nfs/dbraw/zinc/35/13/59/211351359.db2.gz MWFIXUNQQYJRKT-UTCJRWHESA-N 0 0 387.486 2.166 50 30 GEEARN N#Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000096105423 211302262 /nfs/dbraw/zinc/30/22/62/211302262.db2.gz ZQJNBJHMFISJQO-UHFFFAOYSA-N 0 0 388.427 2.285 50 30 GEEARN COC(=O)C=C1SC(=Nc2nc[nH]c2C(=O)Nc2ccc(C)cc2)N(C)C1=O ZINC000016956720 211277691 /nfs/dbraw/zinc/27/76/91/211277691.db2.gz OJQIDKNKPKNAEW-WHKAUBCLSA-N 0 0 399.432 2.220 50 30 GEEARN CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)Cc2ccc(C#N)cc2)CC1 ZINC000095083549 211218928 /nfs/dbraw/zinc/21/89/28/211218928.db2.gz YAFPGEIMDDTGTR-UHFFFAOYSA-N 0 0 379.482 2.377 50 30 GEEARN N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccsc3C2)cc1 ZINC000089781049 211183757 /nfs/dbraw/zinc/18/37/57/211183757.db2.gz FMXDVRHVXVNSSZ-UHFFFAOYSA-N 0 0 375.475 2.139 50 30 GEEARN Cc1cc(C)n2nc(CCCNC(=O)Nc3ccc(N(C)C)nc3)c(C#N)c2n1 ZINC000040146001 210778080 /nfs/dbraw/zinc/77/80/80/210778080.db2.gz JLMWTEZHOPDDNE-UHFFFAOYSA-N 0 0 392.467 2.433 50 30 GEEARN N#Cc1cnc(N2CCOCC2)nc1NC(=O)CSc1nc2ccccc2o1 ZINC000036049221 210707818 /nfs/dbraw/zinc/70/78/18/210707818.db2.gz DEMIRWHDKGYFQM-UHFFFAOYSA-N 0 0 396.432 2.057 50 30 GEEARN CC(=O)N1CCN(c2ccc(OCC(=O)Nc3ccc(C#N)cc3)cc2)CC1 ZINC000032956488 210607769 /nfs/dbraw/zinc/60/77/69/210607769.db2.gz JTICKEGVBTUOIF-UHFFFAOYSA-N 0 0 378.432 2.244 50 30 GEEARN C=CCOc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)nn1-c1ccccc1 ZINC000003104706 210493765 /nfs/dbraw/zinc/49/37/65/210493765.db2.gz KBSYSUZJMNXWLO-UHFFFAOYSA-N 0 0 380.404 2.179 50 30 GEEARN Cc1cnc(CN2C[C@@]3(CCCN(c4cccc(C#N)n4)C3)CCC2=O)cn1 ZINC000077408062 136172024 /nfs/dbraw/zinc/17/20/24/136172024.db2.gz PSVPCXKGXKQWPO-NRFANRHFSA-N 0 0 376.464 2.461 50 30 GEEARN N#Cc1ccc(N2CCN(CC(=O)N3CCCC3)CC2)c(Br)c1 ZINC000095976196 136182945 /nfs/dbraw/zinc/18/29/45/136182945.db2.gz OEFNYYLHRBAXAV-UHFFFAOYSA-N 0 0 377.286 2.065 50 30 GEEARN N#Cc1ccnc(N2CCN(CC(=O)Nc3ccccc3OC(F)F)CC2)c1 ZINC000012907091 136200717 /nfs/dbraw/zinc/20/07/17/136200717.db2.gz YYZFVKCNPZVXFT-UHFFFAOYSA-N 0 0 387.390 2.315 50 30 GEEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCO[C@H](Cn2cccn2)C1 ZINC000426420828 533716417 /nfs/dbraw/zinc/71/64/17/533716417.db2.gz UTFJEOYPDYZUKC-KRWDZBQOSA-N 0 0 377.448 2.336 50 30 GEEARN C#CCN(Cc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O ZINC000060163490 518259953 /nfs/dbraw/zinc/25/99/53/518259953.db2.gz QBJPLRRIVFZKKC-UHFFFAOYSA-N 0 0 386.448 2.423 50 30 GEEARN C#CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1OC ZINC000020500755 518322744 /nfs/dbraw/zinc/32/27/44/518322744.db2.gz RROMIZXDHCMPOM-UHFFFAOYSA-N 0 0 385.416 2.288 50 30 GEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C)cc1 ZINC000100875499 518345446 /nfs/dbraw/zinc/34/54/46/518345446.db2.gz YRHMKZZVJAVCNN-ZZEZOPTASA-N 0 0 385.470 2.033 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(OC)c2)n(C)c1=O ZINC000012374035 518636905 /nfs/dbraw/zinc/63/69/05/518636905.db2.gz VJWHRHHTJNDOOW-CQSZACIVSA-N 0 0 395.463 2.269 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2OC)n(C)c1=O ZINC000012374148 518637520 /nfs/dbraw/zinc/63/75/20/518637520.db2.gz AZNQYVADPXSVPL-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1F ZINC000003323370 518757382 /nfs/dbraw/zinc/75/73/82/518757382.db2.gz COXNUUSYZQYACA-UHFFFAOYSA-N 0 0 392.408 2.370 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3c(C)cccc3CC)c(=O)c21 ZINC000049006591 518836598 /nfs/dbraw/zinc/83/65/98/518836598.db2.gz IWOPKZBXHATUEI-UHFFFAOYSA-N 0 0 398.488 2.378 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)/C=C\c2c3ccccc3oc2CC)CC1 ZINC000096404357 518888801 /nfs/dbraw/zinc/88/88/01/518888801.db2.gz MPSLZKINWFPKLE-KTKRTIGZSA-N 0 0 381.476 2.455 50 30 GEEARN C=CCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3ccccc32)CC1 ZINC000013988448 518890983 /nfs/dbraw/zinc/89/09/83/518890983.db2.gz NQVLPNGKFBNBAW-UHFFFAOYSA-N 0 0 388.475 2.116 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000026462687 518906604 /nfs/dbraw/zinc/90/66/04/518906604.db2.gz JRBGWVJINVOZBW-AWEZNQCLSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000245238195 518975498 /nfs/dbraw/zinc/97/54/98/518975498.db2.gz FXIWRQHUKKPZMH-NYUBLWNDSA-N 0 0 390.407 2.324 50 30 GEEARN C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)c(Cl)c1 ZINC000013512356 519073776 /nfs/dbraw/zinc/07/37/76/519073776.db2.gz YQYZLAHBSUCHSA-UHFFFAOYSA-N 0 0 395.246 2.354 50 30 GEEARN C=CCSc1nnc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)s1 ZINC000102301628 519086103 /nfs/dbraw/zinc/08/61/03/519086103.db2.gz SGWMSFHZGVWRJF-GHMZBOCLSA-N 0 0 378.479 2.096 50 30 GEEARN C=CCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100633081 519151676 /nfs/dbraw/zinc/15/16/76/519151676.db2.gz GYYONICNNLCYMH-UHFFFAOYSA-N 0 0 392.440 2.147 50 30 GEEARN C=CCn1c(=O)c2c(ncn2CC(=O)OCC)n(-c2ccc(C(C)C)cc2)c1=O ZINC000037559115 519155992 /nfs/dbraw/zinc/15/59/92/519155992.db2.gz QXSGEJUQNCPCJT-UHFFFAOYSA-N 0 0 396.447 2.221 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O ZINC000003478023 519214225 /nfs/dbraw/zinc/21/42/25/519214225.db2.gz RLCITPRSMQNLGB-UHFFFAOYSA-N 0 0 394.456 2.412 50 30 GEEARN CC(=O)Nc1ccc([C@H](O)C(=NN)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000104296419 519734159 /nfs/dbraw/zinc/73/41/59/519734159.db2.gz WRGNQKACZMRGKU-HZRSJKMUSA-N 0 0 385.811 2.344 50 30 GEEARN CC(C)[C@@H](C#N)N1CCN(C(=O)CN(C)Cc2nc3ccccc3s2)CC1 ZINC000092617215 519788713 /nfs/dbraw/zinc/78/87/13/519788713.db2.gz XLNSNGUZEGSHMT-QGZVFWFLSA-N 0 0 385.537 2.420 50 30 GEEARN CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Nc3ccccc3)CC2)C(=O)C1 ZINC000100576812 520253789 /nfs/dbraw/zinc/25/37/89/520253789.db2.gz MDEJXUPIYANTHR-UHFFFAOYSA-N 0 0 398.507 2.268 50 30 GEEARN CCCS(=O)(=O)N1CCC(=NOCC(=O)Nc2cccc(Cl)c2)CC1 ZINC000032935616 520519182 /nfs/dbraw/zinc/51/91/82/520519182.db2.gz OJZJBBLEZMVAPP-UHFFFAOYSA-N 0 0 387.889 2.487 50 30 GEEARN CC1CCC(C#N)(N(C)C(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000034879023 520911239 /nfs/dbraw/zinc/91/12/39/520911239.db2.gz CINFHDLWNQYYDI-UHFFFAOYSA-N 0 0 381.480 2.286 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013571724 520913393 /nfs/dbraw/zinc/91/33/93/520913393.db2.gz MMWRZDCCINNHPR-ZMKIWPPZSA-N 0 0 381.523 2.154 50 30 GEEARN CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)c3oc(C)nc3C)nc2c1 ZINC000100820593 521690873 /nfs/dbraw/zinc/69/08/73/521690873.db2.gz DYZXGRYHTLMNPT-MDWZMJQESA-N 0 0 376.390 2.183 50 30 GEEARN COC(=O)c1ccc([C@@H]2NC(=O)NC(C(=O)OC)=C2C(=O)c2ccccc2)cc1 ZINC000096551379 522167456 /nfs/dbraw/zinc/16/74/56/522167456.db2.gz QDEHTOIIHHYFKT-INIZCTEOSA-N 0 0 394.383 2.137 50 30 GEEARN COC(=O)c1ccc([C@H]2NC(=O)NC(C(=O)OC)=C2C(=O)c2ccccc2)cc1 ZINC000096551378 522174457 /nfs/dbraw/zinc/17/44/57/522174457.db2.gz QDEHTOIIHHYFKT-MRXNPFEDSA-N 0 0 394.383 2.137 50 30 GEEARN COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004812067 523355432 /nfs/dbraw/zinc/35/54/32/523355432.db2.gz IARLRNWNOALTBP-OWCLPIDISA-N 0 0 397.479 2.003 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102801777 523378855 /nfs/dbraw/zinc/37/88/55/523378855.db2.gz VZTLUJNLEYCROP-HVESIFNPSA-N 0 0 398.371 2.017 50 30 GEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000019923511 523558453 /nfs/dbraw/zinc/55/84/53/523558453.db2.gz WVLBHQANYRLHDB-LJQANCHMSA-N 0 0 396.443 2.332 50 30 GEEARN CN1C(=O)C(O)=C(C(=O)Cc2nc3ccccc3oc2=O)[C@@H]1c1ccccc1 ZINC000001413231 523681874 /nfs/dbraw/zinc/68/18/74/523681874.db2.gz FNDDEVHZRMHUGR-SFHVURJKSA-N 0 0 376.368 2.325 50 30 GEEARN COc1ccc(OC)c(S(=O)(=O)N=C(N)NCCc2ccc(Cl)cc2)c1 ZINC000022625460 524872247 /nfs/dbraw/zinc/87/22/47/524872247.db2.gz NPUIXFCQLZUAOD-UHFFFAOYSA-N 0 0 397.884 2.193 50 30 GEEARN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1 ZINC000000847091 525391992 /nfs/dbraw/zinc/39/19/92/525391992.db2.gz HCFFZMJZKNOZKB-SFHVURJKSA-N 0 0 385.420 2.275 50 30 GEEARN COc1cccc(C(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)c1 ZINC000004818556 525782522 /nfs/dbraw/zinc/78/25/22/525782522.db2.gz HBYNEXJXOJSEOX-UHFFFAOYSA-N 0 0 393.451 2.266 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000016956889 526024156 /nfs/dbraw/zinc/02/41/56/526024156.db2.gz KDCMOGDXFSCBQL-QGZVFWFLSA-N 0 0 382.372 2.474 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313567 526138710 /nfs/dbraw/zinc/13/87/10/526138710.db2.gz RSVQPNVZNKTLFV-WPIBOPBSSA-N 0 0 382.507 2.343 50 30 GEEARN O=C(NCc1ccc(Cl)nc1)C(=C1Nc2ccc([N+](=O)[O-])cc2N1)[N+](=O)[O-] ZINC000100788644 526664134 /nfs/dbraw/zinc/66/41/34/526664134.db2.gz WZRNIXQNWGHCKS-YPKPFQOOSA-N 0 0 390.743 2.243 50 30 GEEARN N=C(C=C(N)NOC(=O)NC1CCCCC1)NOC(=O)NC1CCCCC1 ZINC000005050008 526811909 /nfs/dbraw/zinc/81/19/09/526811909.db2.gz LBGVOXZOKSOWPJ-UHFFFAOYSA-N 0 0 382.465 2.039 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1 ZINC000019883821 526823829 /nfs/dbraw/zinc/82/38/29/526823829.db2.gz BOKIGAMHEGTBKF-QGZVFWFLSA-N 0 0 386.404 2.173 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000013207898 526833780 /nfs/dbraw/zinc/83/37/80/526833780.db2.gz ISVNCFQAAYJQIC-MRXNPFEDSA-N 0 0 389.429 2.041 50 30 GEEARN O=C(N[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1)OCc1ccccc1 ZINC000002526271 526989713 /nfs/dbraw/zinc/98/97/13/526989713.db2.gz MZJSWDYNUOPUKB-SFHVURJKSA-N 0 0 382.372 2.261 50 30 GEEARN O=[N+]([O-])c1ccc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1 ZINC000252320605 527344840 /nfs/dbraw/zinc/34/48/40/527344840.db2.gz DKFFGARAMRDSAH-SUIYTFHKSA-N 0 0 390.447 2.224 50 30 GEEARN O=[N+]([O-])c1ccc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)cc1 ZINC000017079446 527374247 /nfs/dbraw/zinc/37/42/47/527374247.db2.gz QZCRWWDXIJDNQL-VXLYETTFSA-N 0 0 389.368 2.436 50 30 GEEARN O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCS/C1=N\Cc1ccccc1 ZINC000002651548 527416278 /nfs/dbraw/zinc/41/62/78/527416278.db2.gz YMBQTZZJFGPZFD-MRCUWXFGSA-N 0 0 394.456 2.234 50 30 GEEARN Cc1nn(/C(=C\c2cnn(C)c2)C(=O)/C=C/c2cnn(C)c2)c(C)c1[N+](=O)[O-] ZINC000020618013 527574187 /nfs/dbraw/zinc/57/41/87/527574187.db2.gz GVOCQBQKUPVJMU-CLASBSCUSA-N 0 0 381.396 2.156 50 30 GEEARN COc1cccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccccc2)c1 ZINC000046133469 570212121 /nfs/dbraw/zinc/21/21/21/570212121.db2.gz LAXNMWPSSHRUNE-UHFFFAOYSA-N 0 0 382.464 2.225 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccc(F)cc1)c1ccc(F)cc1 ZINC000046134868 570213098 /nfs/dbraw/zinc/21/30/98/570213098.db2.gz XXWXWQCQUMJIBZ-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN Cc1sc2nc(CN3CCN(c4ccc(C#N)cn4)CC3)[nH]c(=O)c2c1C ZINC000048285894 570231743 /nfs/dbraw/zinc/23/17/43/570231743.db2.gz ZTTJJGQKJMHVPT-UHFFFAOYSA-N 0 0 380.477 2.190 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1 ZINC000001157041 570250544 /nfs/dbraw/zinc/25/05/44/570250544.db2.gz VFNKGYXYGMVCJM-MRXNPFEDSA-N 0 0 388.445 2.252 50 30 GEEARN CO[C@@H]1O[C@@H]2CC[C@@H](c3ccccc3)C[C@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O ZINC000257346844 570273912 /nfs/dbraw/zinc/27/39/12/570273912.db2.gz BOUYGJIIMJDEAX-WVXCVLBUSA-N 0 0 398.477 2.218 50 30 GEEARN N#Cc1c2nc3ccccc3n2c(N)c(C#N)c1-c1ccc(OCC(N)=O)cc1 ZINC000000680551 570290669 /nfs/dbraw/zinc/29/06/69/570290669.db2.gz OAWUJCAKJILJTB-UHFFFAOYSA-N 0 0 382.383 2.344 50 30 GEEARN Cc1ccc(S(=O)(=O)ONC(N)=CC(=O)Nc2ccc(F)cc2F)cc1 ZINC000004300202 570366453 /nfs/dbraw/zinc/36/64/53/570366453.db2.gz BPGHGRFDGDILLL-UHFFFAOYSA-N 0 0 383.376 2.280 50 30 GEEARN C/C(Cl)=C/Cn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005909078 570500823 /nfs/dbraw/zinc/50/08/23/570500823.db2.gz JFDRQIUTVFYBFA-FLPXTCMCSA-N 0 0 386.843 2.022 50 30 GEEARN COCc1cc(C)n(CC(=O)Nc2ccccc2OC(F)F)c(=O)c1C#N ZINC000006702296 570543100 /nfs/dbraw/zinc/54/31/00/570543100.db2.gz KBUPYLRAHSBEOU-UHFFFAOYSA-N 0 0 377.347 2.415 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000005289371 570549674 /nfs/dbraw/zinc/54/96/74/570549674.db2.gz YBXUGUFMDTXVKC-RDTXWAMCSA-N 0 0 375.450 2.087 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2cccc(OC)c2)C1C(=O)c1cccs1 ZINC000010232396 570566684 /nfs/dbraw/zinc/56/66/84/570566684.db2.gz DMVBPTBPZKKURV-HNNXBMFYSA-N 0 0 397.416 2.068 50 30 GEEARN CC(C)c1nc(N2CCN(CC(=O)N3CCCC3)CC2)c(C#N)c2c1CCC2 ZINC000006756273 570572383 /nfs/dbraw/zinc/57/23/83/570572383.db2.gz BWOVXEGJAOAPQH-UHFFFAOYSA-N 0 0 381.524 2.310 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005425898 570590274 /nfs/dbraw/zinc/59/02/74/570590274.db2.gz XSULBANZPFBFGZ-ZRSWRHFJSA-N 0 0 396.490 2.063 50 30 GEEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1 ZINC000005550492 570630332 /nfs/dbraw/zinc/63/03/32/570630332.db2.gz IZOVULKHRPGEDU-UHFFFAOYSA-N 0 0 395.893 2.420 50 30 GEEARN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1 ZINC000012421036 570672631 /nfs/dbraw/zinc/67/26/31/570672631.db2.gz JTOOTRRSSBRASQ-UHFFFAOYSA-N 0 0 390.465 2.080 50 30 GEEARN CCn1c(CO)nnc1[C@H]1C[C@H](NC(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000244700967 570694670 /nfs/dbraw/zinc/69/46/70/570694670.db2.gz JXIMMTHSXXWUSH-WKILWMFISA-N 0 0 394.475 2.359 50 30 GEEARN N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000025168113 570737073 /nfs/dbraw/zinc/73/70/73/570737073.db2.gz FAOUCGSKZITZJE-UHFFFAOYSA-N 0 0 398.354 2.329 50 30 GEEARN COc1ccc(-c2nccn3cc(C(=O)N4CCN(CCC#N)CC4)nc23)cc1 ZINC000065274435 570776787 /nfs/dbraw/zinc/77/67/87/570776787.db2.gz UHLDOBSHVMAELY-UHFFFAOYSA-N 0 0 390.447 2.076 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)N[C@@H](C)Cc2ccco2)c(=O)c1=O ZINC000033106756 570811615 /nfs/dbraw/zinc/81/16/15/570811615.db2.gz XNYJAHDIYMLATE-HNNXBMFYSA-N 0 0 381.432 2.080 50 30 GEEARN C=CCn1c(=O)c(=O)n(CCC(=O)NCCc2cccs2)c2ccccc21 ZINC000033106763 570811616 /nfs/dbraw/zinc/81/16/16/570811616.db2.gz CVOQEGBTHXPTCJ-UHFFFAOYSA-N 0 0 383.473 2.160 50 30 GEEARN COc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1OC ZINC000036772798 570811805 /nfs/dbraw/zinc/81/18/05/570811805.db2.gz AZCOZHPWSNFFFS-NRFANRHFSA-N 0 0 393.399 2.225 50 30 GEEARN COc1ccccc1CNC(=NS(C)(=O)=O)Nc1ccc(OC)c(OC)c1 ZINC000033116395 570814140 /nfs/dbraw/zinc/81/41/40/570814140.db2.gz HSTJPDHMFFAMEV-UHFFFAOYSA-N 0 0 393.465 2.230 50 30 GEEARN CN(C)c1ccc(CN(C)C(=O)COC(=O)COc2ccc(C#N)cc2)cc1 ZINC000007228435 570817888 /nfs/dbraw/zinc/81/78/88/570817888.db2.gz LUQIALNQIYDEQH-UHFFFAOYSA-N 0 0 381.432 2.205 50 30 GEEARN N#C[C@H](C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1 ZINC000102389336 570846892 /nfs/dbraw/zinc/84/68/92/570846892.db2.gz ZCRJSIRNKPEEKH-YGRLFVJLSA-N 0 0 397.378 2.496 50 30 GEEARN N#CCCN(Cc1ccco1)C(=O)CSc1nnnn1Cc1ccccc1 ZINC000014678539 570854344 /nfs/dbraw/zinc/85/43/44/570854344.db2.gz HMTDVAOFTUJNLL-UHFFFAOYSA-N 0 0 382.449 2.349 50 30 GEEARN COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O ZINC000004715568 570856282 /nfs/dbraw/zinc/85/62/82/570856282.db2.gz PSJGVDLUNDZDQP-YBFXNURJSA-N 0 0 387.417 2.035 50 30 GEEARN O=C(N=C1C=CC(C(=O)NC2CCCCC2)=CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158086 570875722 /nfs/dbraw/zinc/87/57/22/570875722.db2.gz NOKQMMLFJAXXKX-MRXNPFEDSA-N 0 0 379.482 2.142 50 30 GEEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 ZINC000007543166 570877664 /nfs/dbraw/zinc/87/76/64/570877664.db2.gz ZMKCQHPJNNOHHU-UHFFFAOYSA-N 0 0 395.484 2.194 50 30 GEEARN Cc1cc(-c2cn3cc(C(=O)N4CCC[C@@H](C#N)C4)nc3c(=O)n2C)c(C)o1 ZINC000072434788 570881975 /nfs/dbraw/zinc/88/19/75/570881975.db2.gz RPZSAWSKSJWHKP-AWEZNQCLSA-N 0 0 379.420 2.286 50 30 GEEARN COc1ccc(F)cc1C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O ZINC000009908991 570886932 /nfs/dbraw/zinc/88/69/32/570886932.db2.gz PTZMGXUSMGIOBN-FQEVSTJZSA-N 0 0 381.363 2.356 50 30 GEEARN COc1ccccc1-n1nnnc1SC[C@@H](O)COc1ccc(C#N)cc1 ZINC000014777849 570890229 /nfs/dbraw/zinc/89/02/29/570890229.db2.gz JBLFEHUXZMHEDS-AWEZNQCLSA-N 0 0 383.433 2.075 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)cc1 ZINC000104218408 570897476 /nfs/dbraw/zinc/89/74/76/570897476.db2.gz NXFMUZXQXJOTLM-WOOAAIBNSA-N 0 0 396.443 2.342 50 30 GEEARN CC(=O)N1CCN(CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 ZINC000014787139 570897504 /nfs/dbraw/zinc/89/75/04/570897504.db2.gz WUFMEYZOBSOFOA-UHFFFAOYSA-N 0 0 389.437 2.470 50 30 GEEARN COc1ccc(C(=O)C=C2NC[C@H]3c4ccccc4CCN3C2=O)cc1OC ZINC000004577225 570903954 /nfs/dbraw/zinc/90/39/54/570903954.db2.gz GZIAUWSRQYWZMU-WQJNHMDYSA-N 0 0 378.428 2.500 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(N(C)C)cc2)c1=O ZINC000051316007 570907632 /nfs/dbraw/zinc/90/76/32/570907632.db2.gz KEEDXCIVCGJRDO-UHFFFAOYSA-N 0 0 378.432 2.054 50 30 GEEARN C[C@@](C#N)(NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CC1 ZINC000032910450 570912116 /nfs/dbraw/zinc/91/21/16/570912116.db2.gz DNTJCNOJFZGVNI-IBGZPJMESA-N 0 0 394.460 2.009 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H](C)NC(=O)c1ccccc1Cl ZINC000032910780 570914120 /nfs/dbraw/zinc/91/41/20/570914120.db2.gz HUFCHSLBHYKRSV-XIKOKIGWSA-N 0 0 379.844 2.056 50 30 GEEARN CCN(C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 ZINC000012728240 570972889 /nfs/dbraw/zinc/97/28/89/570972889.db2.gz JDLBXBIBHJLHJZ-UHFFFAOYSA-N 0 0 375.425 2.371 50 30 GEEARN C=CCn1cc([C@@H]2CC(=O)Nc3cc(OC)c(NC(=O)COC)cc32)c(C)n1 ZINC000065425180 571000656 /nfs/dbraw/zinc/00/06/56/571000656.db2.gz ZLVWEAGHROSAHQ-CYBMUJFWSA-N 0 0 384.436 2.445 50 30 GEEARN COc1ccc(C(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1F ZINC000007674149 571014666 /nfs/dbraw/zinc/01/46/66/571014666.db2.gz QBUITVJRTOMBHR-UHFFFAOYSA-N 0 0 386.379 2.370 50 30 GEEARN N#Cc1ccccc1NC(=O)CCCC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O ZINC000241564253 571036911 /nfs/dbraw/zinc/03/69/11/571036911.db2.gz OSSHGFJUZHOGHV-UHOSZYNNSA-N 0 0 385.464 2.055 50 30 GEEARN C=CCN(CC=C)C(=O)[C@@H](C)n1nc(-c2ccc3c(c2)OCCO3)ccc1=O ZINC000015669706 571040401 /nfs/dbraw/zinc/04/04/01/571040401.db2.gz XQDUYXLPIMWRRK-OAHLLOKOSA-N 0 0 381.432 2.443 50 30 GEEARN COc1ccc(C(=O)CSc2nnc(N=NC(C)c3ccncc3)n2N)cc1 ZINC000020159970 230903432 /nfs/dbraw/zinc/90/34/32/230903432.db2.gz IEOKJABZKVQECY-CIAFOILYSA-N 0 0 397.464 2.207 50 30 GEEARN COCCn1cnnc1[C@@H](C)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426494342 231230297 /nfs/dbraw/zinc/23/02/97/231230297.db2.gz IMNFDVSWUXIWHF-MRXNPFEDSA-N 0 0 382.468 2.252 50 30 GEEARN Cc1ccc(/C=N/N=C(/c2cccc([N+](=O)[O-])c2)C23CN4CN(CN(C4)C2)C3)o1 ZINC000019320100 210240611 /nfs/dbraw/zinc/24/06/11/210240611.db2.gz JRISZVIHADHYDE-VNQVNTLBSA-N 0 0 394.435 2.125 50 30 GEEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200799 210217240 /nfs/dbraw/zinc/21/72/40/210217240.db2.gz TYADICXIHJPBGG-XHDPSFHLSA-N 0 0 376.372 2.009 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000014241566 210111570 /nfs/dbraw/zinc/11/15/70/210111570.db2.gz AHDQXPLLDBOGDX-UHFFFAOYSA-N 0 0 378.432 2.327 50 30 GEEARN NC(=O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccccc2)S1 ZINC000013116467 210050680 /nfs/dbraw/zinc/05/06/80/210050680.db2.gz CIQWHNGPEZUBJV-XOMICKMZSA-N 0 0 383.429 2.422 50 30 GEEARN N#Cc1ccccc1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000012927755 210031884 /nfs/dbraw/zinc/03/18/84/210031884.db2.gz MNGQVUDNTQOYEQ-UHFFFAOYSA-N 0 0 394.450 2.413 50 30 GEEARN CN(C)/C=N/C(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000004073640 531510897 /nfs/dbraw/zinc/51/08/97/531510897.db2.gz XAMUSCJMZUYTGY-MCTRZUOISA-N 0 0 377.754 2.427 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000004282873 531513213 /nfs/dbraw/zinc/51/32/13/531513213.db2.gz GLGLDJBTKYPSCX-CSIMIJJJSA-N 0 0 380.535 2.372 50 30 GEEARN C=CCN1C(=NC(=O)CSCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005266659 531517639 /nfs/dbraw/zinc/51/76/39/531517639.db2.gz AJCSKQVOOAHWCY-QDASYUEBSA-N 0 0 396.559 2.203 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005324164 531518455 /nfs/dbraw/zinc/51/84/55/531518455.db2.gz PGPFCWYLJXFZCM-MCYOWCNASA-N 0 0 384.498 2.469 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)C1CC1 ZINC000005307789 531519097 /nfs/dbraw/zinc/51/90/97/531519097.db2.gz QEQWEPSMAXYXFG-BCHHYXHLSA-N 0 0 384.910 2.347 50 30 GEEARN COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1O ZINC000003474105 531507267 /nfs/dbraw/zinc/50/72/67/531507267.db2.gz OCDAZCSZPIPWHB-CXUHLZMHSA-N 0 0 385.239 2.476 50 30 GEEARN Cc1ccsc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000003503739 531507525 /nfs/dbraw/zinc/50/75/25/531507525.db2.gz QWGYRMOTHUFFGY-UHFFFAOYSA-N 0 0 375.475 2.075 50 30 GEEARN CCN(CC(=O)NCc1cccs1)S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000008944890 531547473 /nfs/dbraw/zinc/54/74/73/531547473.db2.gz CMZMIYSLBUCAMV-UHFFFAOYSA-N 0 0 377.491 2.088 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000009447674 531549532 /nfs/dbraw/zinc/54/95/32/531549532.db2.gz NHSXBBKITZPMQS-NHWLHPCLSA-N 0 0 384.498 2.121 50 30 GEEARN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)COc1ccccc1C#N ZINC000003459098 209437384 /nfs/dbraw/zinc/43/73/84/209437384.db2.gz DAIUFKGPRBBISC-UHFFFAOYSA-N 0 0 377.322 2.451 50 30 GEEARN Cc1ccc(NS(=O)(=O)c2cccc(C(=O)n3ncc(C#N)c3N)c2)c(C)c1 ZINC000002622176 209371670 /nfs/dbraw/zinc/37/16/70/209371670.db2.gz FFTYGVPFUZIDMI-UHFFFAOYSA-N 0 0 395.444 2.443 50 30 GEEARN CC(=O)OC1CC(C)(C)N(OC(=O)c2ccc(-n3cnnn3)cc2)C(C)(C)C1 ZINC000001089638 209299867 /nfs/dbraw/zinc/29/98/67/209299867.db2.gz MEAHJVJIAHAXRZ-UHFFFAOYSA-N 0 0 387.440 2.319 50 30 GEEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)[C@@]12c1ccccc1NC2=O ZINC000002181940 209169309 /nfs/dbraw/zinc/16/93/09/209169309.db2.gz ZHGVJFZMFPLLRQ-OAQYLSRUSA-N 0 0 398.415 2.032 50 30 GEEARN C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O ZINC000013939722 209166487 /nfs/dbraw/zinc/16/64/87/209166487.db2.gz PDOKVSQQTRRQOS-GDNBJRDFSA-N 0 0 375.402 2.307 50 30 GEEARN C=CCNC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000012777891 209164636 /nfs/dbraw/zinc/16/46/36/209164636.db2.gz DXMCWIHXMSJPTH-CQSZACIVSA-N 0 0 383.448 2.361 50 30 GEEARN C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C1=O ZINC000009013685 209162137 /nfs/dbraw/zinc/16/21/37/209162137.db2.gz KHUFBDBKIUXFJM-OXQOHEQNSA-N 0 0 398.419 2.151 50 30 GEEARN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2csc(-c3ccc(C)cc3)n2)c1=O ZINC000008428074 209160973 /nfs/dbraw/zinc/16/09/73/209160973.db2.gz ZZNMLPMNIUJAMA-UHFFFAOYSA-N 0 0 396.472 2.024 50 30 GEEARN COC(=O)c1cccc(OCCN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)c1 ZINC000060086116 211949831 /nfs/dbraw/zinc/94/98/31/211949831.db2.gz SGOPENPIQJJFOW-NRFANRHFSA-N 0 0 393.399 2.191 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCN(C(=O)c2cc(Br)cs2)C1 ZINC000225802671 211928712 /nfs/dbraw/zinc/92/87/12/211928712.db2.gz WGMGYZSWEAFBIB-JTQLQIEISA-N 0 0 379.239 2.466 50 30 GEEARN C=CCN(C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O)c1nc2c(s1)CCCC2 ZINC000006651620 209142340 /nfs/dbraw/zinc/14/23/40/209142340.db2.gz FPQONMNGRZVRIC-LJQANCHMSA-N 0 0 388.493 2.261 50 30 GEEARN C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OCC)c(Cl)c2)C1 ZINC000006698047 209142367 /nfs/dbraw/zinc/14/23/67/209142367.db2.gz CNQVGCRPIBHPPT-ZDUSSCGKSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005245901 211561073 /nfs/dbraw/zinc/56/10/73/211561073.db2.gz GAOXBPQNSSAYMA-OFXSGMSSSA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225064 211397036 /nfs/dbraw/zinc/39/70/36/211397036.db2.gz GAOXBPQNSSAYMA-GGNAOWBESA-N 0 0 384.910 2.166 50 30 GEEARN N#Cc1ccc(/C=C\C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000096585450 211345936 /nfs/dbraw/zinc/34/59/36/211345936.db2.gz KSGHZVKXGZWXSY-KHPPLWFESA-N 0 0 395.484 2.246 50 30 GEEARN Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1 ZINC000091563050 211196214 /nfs/dbraw/zinc/19/62/14/211196214.db2.gz TWRCWLZAXLPCPY-UHFFFAOYSA-N 0 0 391.475 2.337 50 30 GEEARN COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C ZINC000056874331 210893562 /nfs/dbraw/zinc/89/35/62/210893562.db2.gz GESOKLRVLMVNMO-WCAPFRRUSA-N 0 0 376.449 2.040 50 30 biogenic,in-vitro GEEARN CC(C)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000040478618 210788546 /nfs/dbraw/zinc/78/85/46/210788546.db2.gz XGIJFVNMSAPHOB-UHFFFAOYSA-N 0 0 376.416 2.330 50 30 GEEARN COc1cc(OC)c([C@@H]2C3C(=O)CCCC3=Nc3c(C(N)=O)cnn32)cc1OC ZINC000040283883 533058971 /nfs/dbraw/zinc/05/89/71/533058971.db2.gz NTOSXZZPCSXOEY-GOSISDBHSA-N 0 0 398.419 2.030 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020358172 210329524 /nfs/dbraw/zinc/32/95/24/210329524.db2.gz UNVPUHZRXIYYLI-TTYHFUOFSA-N 0 0 385.379 2.454 50 30 GEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC ZINC000001300329 220486056 /nfs/dbraw/zinc/48/60/56/220486056.db2.gz JAUXKXWDEVADKU-NRFANRHFSA-N 0 0 382.416 2.084 50 30 GEEARN COc1cc(CN2CCN(c3ccc(C#N)cn3)C[C@@H]2CCO)cc(OC)c1 ZINC000072457727 136171082 /nfs/dbraw/zinc/17/10/82/136171082.db2.gz SSAJUSQQFFNEHF-SFHVURJKSA-N 0 0 382.464 2.044 50 30 GEEARN Cc1cccc2c(O)c(C(=O)N3CCN(c4ccc(C#N)cc4)C(=O)C3)cnc12 ZINC000077520823 136172437 /nfs/dbraw/zinc/17/24/37/136172437.db2.gz WVLYUZGLRDZHSI-UHFFFAOYSA-N 0 0 386.411 2.197 50 30 GEEARN COc1ccc(S(=O)(=O)NC[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1 ZINC000095504402 136180155 /nfs/dbraw/zinc/18/01/55/136180155.db2.gz OAHACIYWTVEXPG-HNNXBMFYSA-N 0 0 386.477 2.157 50 30 GEEARN Cc1ccc(-n2nnnc2SCc2cc(=O)n3ncc(C#N)c3[nH]2)c(C)c1 ZINC000040114114 221907678 /nfs/dbraw/zinc/90/76/78/221907678.db2.gz OWQWSPIRKPNLGW-UHFFFAOYSA-N 0 0 378.421 2.191 50 30 GEEARN C#CCN(C(=O)C[C@H]1C(=O)NCCN1CCc1ccccc1)C1CCCCC1 ZINC000020707387 518252411 /nfs/dbraw/zinc/25/24/11/518252411.db2.gz SWOARRNPCMLQCH-NRFANRHFSA-N 0 0 381.520 2.214 50 30 GEEARN C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCO)c3)c(=O)c2c1 ZINC000020715418 518617716 /nfs/dbraw/zinc/61/77/16/518617716.db2.gz VWUYGSDBBMDEIX-UHFFFAOYSA-N 0 0 393.443 2.371 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(F)cc2)n(C)c1=O ZINC000013541268 518637578 /nfs/dbraw/zinc/63/75/78/518637578.db2.gz OXONVRVSUUFOJR-CYBMUJFWSA-N 0 0 383.427 2.400 50 30 GEEARN C=CCN(CCc1ccco1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000095466580 518773786 /nfs/dbraw/zinc/77/37/86/518773786.db2.gz CSDSYXQKJKSMAU-UHFFFAOYSA-N 0 0 387.461 2.342 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969713 518854403 /nfs/dbraw/zinc/85/44/03/518854403.db2.gz KLROTENJMRFHNU-HXUWFJFHSA-N 0 0 396.491 2.116 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1 ZINC000035310584 518888864 /nfs/dbraw/zinc/88/88/64/518888864.db2.gz HTXBHPOSAMHWIU-UHFFFAOYSA-N 0 0 393.487 2.326 50 30 GEEARN C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)CC(C)C)CC1 ZINC000036212682 518917122 /nfs/dbraw/zinc/91/71/22/518917122.db2.gz NUPVOQUDPKGROO-FQEVSTJZSA-N 0 0 385.508 2.372 50 30 GEEARN C=CCNC(=O)c1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)o1 ZINC000034684317 518933769 /nfs/dbraw/zinc/93/37/69/518933769.db2.gz WRTITRKKBXCHTJ-UHFFFAOYSA-N 0 0 383.448 2.242 50 30 GEEARN C=CCOC[C@@H](O)CN(CC=C)Cc1nc(=O)c2c3c(sc2[nH]1)CCC3 ZINC000036160054 518984650 /nfs/dbraw/zinc/98/46/50/518984650.db2.gz YHZAQPYTSCJKAM-ZDUSSCGKSA-N 0 0 375.494 2.025 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)cc(C)c2)n(C)c1=O ZINC000012374064 519156865 /nfs/dbraw/zinc/15/68/65/519156865.db2.gz SBLIENPPSOVHKS-OAHLLOKOSA-N 0 0 379.464 2.487 50 30 GEEARN C=CCn1c(CN(CCOC)C(C)=O)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036031108 519179387 /nfs/dbraw/zinc/17/93/87/519179387.db2.gz TVODGMJIKJJNEU-UHFFFAOYSA-N 0 0 391.493 2.038 50 30 GEEARN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1 ZINC000035655263 519192396 /nfs/dbraw/zinc/19/23/96/519192396.db2.gz QXZLKPTZONXNIO-UHFFFAOYSA-N 0 0 388.493 2.014 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccncc1 ZINC000002374118 519213677 /nfs/dbraw/zinc/21/36/77/519213677.db2.gz MJXJYWZUKBDJTM-UHFFFAOYSA-N 0 0 394.460 2.356 50 30 GEEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)N[C@@H](C)CC)CC2)c1=O ZINC000096333433 519271938 /nfs/dbraw/zinc/27/19/38/519271938.db2.gz QYWQZLRSZAAWFD-AWEZNQCLSA-N 0 0 384.484 2.044 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl ZINC000000870910 519368759 /nfs/dbraw/zinc/36/87/59/519368759.db2.gz RFFFLPMGVGYHSH-KRWDZBQOSA-N 0 0 378.856 2.347 50 30 GEEARN CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300201 519448184 /nfs/dbraw/zinc/44/81/84/519448184.db2.gz KZTNTBYIVKEAOJ-WPIBOPBSSA-N 0 0 381.523 2.010 50 30 GEEARN CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 ZINC000012364234 519691624 /nfs/dbraw/zinc/69/16/24/519691624.db2.gz DAUKFMFYVDVXAL-APPDUMDISA-N 0 0 388.386 2.088 50 30 GEEARN CC(=O)Nc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2CC(C)(C)CC3=O)cc1 ZINC000100130203 519734308 /nfs/dbraw/zinc/73/43/08/519734308.db2.gz JGMOQEUEQYEURR-OAHLLOKOSA-N 0 0 394.431 2.222 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)N2CCC[C@H](CNC(=O)c3ccc(F)cc3)C2)O1 ZINC000014956307 520272453 /nfs/dbraw/zinc/27/24/53/520272453.db2.gz DQCZONQGGLHQOF-CQSZACIVSA-N 0 0 388.439 2.446 50 30 GEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000016741108 521069477 /nfs/dbraw/zinc/06/94/77/521069477.db2.gz PZKJVQWMIJXSJO-AMHNQIPVSA-N 0 0 376.862 2.491 50 30 GEEARN COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CCO)c4ncn3n2)cc1 ZINC000009306276 523452492 /nfs/dbraw/zinc/45/24/92/523452492.db2.gz ZDZZGYWKQPWEDD-LSHDLFTRSA-N 0 0 394.435 2.247 50 30 GEEARN CC[C@H](C(=O)N=C(N)Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O ZINC000018116774 523751580 /nfs/dbraw/zinc/75/15/80/523751580.db2.gz AEIWCNLPEWHVOD-CQSZACIVSA-N 0 0 391.387 2.156 50 30 GEEARN COC(=O)[C@@H]1[C@@H]2C3=C(CCC3=O)C[C@@H]2[C@H]2CC3=C(C(=O)CC3)[C@H]2[C@@H]1C(=O)OC ZINC000071785861 523810283 /nfs/dbraw/zinc/81/02/83/523810283.db2.gz DGYVSDHTPDYGPW-KPXNPKDVSA-N 0 0 384.428 2.170 50 30 GEEARN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009359372 524052361 /nfs/dbraw/zinc/05/23/61/524052361.db2.gz RJBRSHABYABIHI-SFHVURJKSA-N 0 0 385.416 2.429 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000013555437 524445240 /nfs/dbraw/zinc/44/52/40/524445240.db2.gz IVCVKZUURJGFDH-FFCCVRBZSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1cccc2nc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cn21 ZINC000035436300 524975651 /nfs/dbraw/zinc/97/56/51/524975651.db2.gz MTIGEDPFGPRBFS-UHFFFAOYSA-N 0 0 397.460 2.366 50 30 GEEARN Cc1ccc(OCC(=N)NOC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1 ZINC000004394769 525370871 /nfs/dbraw/zinc/37/08/71/525370871.db2.gz LPUOFVVQNPCAEU-UHFFFAOYSA-N 0 0 397.353 2.460 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000019884972 525791267 /nfs/dbraw/zinc/79/12/67/525791267.db2.gz SQFUYPDVTNETHD-QGZVFWFLSA-N 0 0 386.404 2.092 50 30 GEEARN N#C/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1cccs1 ZINC000003129113 526428118 /nfs/dbraw/zinc/42/81/18/526428118.db2.gz GVAOMXDQYNJEPF-RVDMUPIBSA-N 0 0 390.851 2.418 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1 ZINC000102553104 526953160 /nfs/dbraw/zinc/95/31/60/526953160.db2.gz AQQANCVMNADDDH-IBOXJLQUSA-N 0 0 391.807 2.364 50 30 GEEARN O=[N+]([O-])c1ccc(N=NCc2cccs2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000020058297 527359904 /nfs/dbraw/zinc/35/99/04/527359904.db2.gz MUKADXIAAHGFLJ-LFIBNONCSA-N 0 0 396.450 2.123 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1n[nH]c2ccccc21 ZINC000034858787 527371221 /nfs/dbraw/zinc/37/12/21/527371221.db2.gz SIILZWMBXDMAMT-UHFFFAOYSA-N 0 0 383.433 2.286 50 30 GEEARN C=CCn1nc(C)c(CN2CCCn3nc([C@H](O)c4ccnn4C)cc3C2)c1C ZINC000221314496 527390326 /nfs/dbraw/zinc/39/03/26/527390326.db2.gz OXJAUTGLNDCTKM-NRFANRHFSA-N 0 0 395.511 2.104 50 30 GEEARN C=C(C)Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c1=O ZINC000013688506 570242266 /nfs/dbraw/zinc/24/22/66/570242266.db2.gz YSDMMGLQSRUQKU-UHFFFAOYSA-N 0 0 383.477 2.303 50 30 GEEARN Cc1ccc(S(=O)(=O)OCCN(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001593480 570265617 /nfs/dbraw/zinc/26/56/17/570265617.db2.gz HPBQZTVKXNNOSF-UHFFFAOYSA-N 0 0 383.491 2.329 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 ZINC000012856992 570267581 /nfs/dbraw/zinc/26/75/81/570267581.db2.gz OYOYYXLROSWBJW-UHFFFAOYSA-N 0 0 381.417 2.282 50 30 GEEARN CCc1cc2c(ncn(NC(=O)CCc3c(C)nn(CCC#N)c3C)c2=O)s1 ZINC000012874929 570274516 /nfs/dbraw/zinc/27/45/16/570274516.db2.gz SAOKNEIZTSIMJR-UHFFFAOYSA-N 0 0 398.492 2.450 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccc(F)cc2)c1 ZINC000024188170 570301792 /nfs/dbraw/zinc/30/17/92/570301792.db2.gz DLAXLVGLJHPNFX-UHFFFAOYSA-N 0 0 392.452 2.441 50 30 GEEARN C[C@@H](NC(=O)CSc1nc(N)c(C#N)cc1C#N)c1ccc2c(c1)OCO2 ZINC000023763711 570332883 /nfs/dbraw/zinc/33/28/83/570332883.db2.gz ABHGCOAWSVIOSZ-SNVBAGLBSA-N 0 0 381.417 2.105 50 30 GEEARN C[C@H](NC(=O)C(C)(C)C)C(=O)OCC(=O)N(CCC#N)c1ccccc1F ZINC000022989403 570339952 /nfs/dbraw/zinc/33/99/52/570339952.db2.gz AQSXVMCEEXOBKV-ZDUSSCGKSA-N 0 0 377.416 2.166 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C#N)c1 ZINC000004846945 570346556 /nfs/dbraw/zinc/34/65/56/570346556.db2.gz HJFUNHQGIBWDSM-UHFFFAOYSA-N 0 0 393.852 2.479 50 30 GEEARN CN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000004860026 570349845 /nfs/dbraw/zinc/34/98/45/570349845.db2.gz ZYJPVFDRANCLQX-QGZVFWFLSA-N 0 0 392.507 2.438 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(C)ccc2OC)n(C)c1=O ZINC000004912331 570364636 /nfs/dbraw/zinc/36/46/36/570364636.db2.gz LLTMRSZQIXOPLE-UHFFFAOYSA-N 0 0 393.447 2.258 50 30 GEEARN CC(=O)Nc1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004384700 570372568 /nfs/dbraw/zinc/37/25/68/570372568.db2.gz AGCOENWOGFUGOA-OAHLLOKOSA-N 0 0 394.431 2.222 50 30 GEEARN N#Cc1c(SCC(=O)Nc2ccccc2F)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987717 570389356 /nfs/dbraw/zinc/38/93/56/570389356.db2.gz AQSFBYDUFDBJOC-UHFFFAOYSA-N 0 0 376.394 2.432 50 30 GEEARN C=CCN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O ZINC000002876869 570394179 /nfs/dbraw/zinc/39/41/79/570394179.db2.gz CCLZZJNKWAHQCE-UHFFFAOYSA-N 0 0 388.445 2.297 50 30 GEEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccc(Cn2ccnc2)cc1 ZINC000090730664 570413465 /nfs/dbraw/zinc/41/34/65/570413465.db2.gz QVUXPWFLSGOKDB-UHFFFAOYSA-N 0 0 389.411 2.472 50 30 GEEARN CCN(CC)c1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 ZINC000011904248 570445607 /nfs/dbraw/zinc/44/56/07/570445607.db2.gz GKAWHGFIRRCQKT-UHFFFAOYSA-N 0 0 389.459 2.486 50 30 GEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2snnc2C)cc1 ZINC000011914891 570448140 /nfs/dbraw/zinc/44/81/40/570448140.db2.gz YJMUITRJUSELKI-UHFFFAOYSA-N 0 0 378.479 2.462 50 30 GEEARN CSc1nnc(-c2nn(C)c3c2CN(C(=O)c2ccc(C#N)cc2)CC3)n1C ZINC000064567076 570482272 /nfs/dbraw/zinc/48/22/72/570482272.db2.gz JUWPSUODAKEVKR-UHFFFAOYSA-N 0 0 393.476 2.008 50 30 GEEARN CCN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccccc1C#N ZINC000006602046 570491012 /nfs/dbraw/zinc/49/10/12/570491012.db2.gz CGLCRYIIQRLSRS-UHFFFAOYSA-N 0 0 375.425 2.024 50 30 GEEARN O=[N+]([O-])c1ccc(N=NCCc2nnnn2-c2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000008648631 570536483 /nfs/dbraw/zinc/53/64/83/570536483.db2.gz KGEUZQCJZNKFRE-CAOOACKPSA-N 0 0 386.303 2.258 50 30 GEEARN N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc1 ZINC000022832579 570555470 /nfs/dbraw/zinc/55/54/70/570555470.db2.gz INKDCEOKIJSJSL-UHFFFAOYSA-N 0 0 396.394 2.483 50 30 GEEARN C=CCN(C(=O)CN1CCCN(CC(=O)NC(C)(C)C)CC1)c1ccccc1 ZINC000022913124 570571178 /nfs/dbraw/zinc/57/11/78/570571178.db2.gz IIDMMRQDZSJJOP-UHFFFAOYSA-N 0 0 386.540 2.128 50 30 GEEARN CCOC(=O)[C@@H]1CCCCN1C(=O)CCc1c(C)nc2c(C#N)cnn2c1C ZINC000060292482 570580889 /nfs/dbraw/zinc/58/08/89/570580889.db2.gz YCDYHXLYIQOMRQ-KRWDZBQOSA-N 0 0 383.452 2.095 50 30 GEEARN Cc1cc(C(F)(F)F)nn1CCC(=O)N1NC(C(F)F)=C[C@]1(O)C(F)F ZINC000006787401 570593041 /nfs/dbraw/zinc/59/30/41/570593041.db2.gz ZTYSYWIDCUTQIM-LBPRGKRZSA-N 0 0 390.259 2.408 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1 ZINC000012421019 570672626 /nfs/dbraw/zinc/67/26/26/570672626.db2.gz LSRKLTJLTOQNKE-CYBMUJFWSA-N 0 0 376.438 2.054 50 30 GEEARN CCCCN(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000005643018 570678790 /nfs/dbraw/zinc/67/87/90/570678790.db2.gz MNHVTIODVNTTKJ-HNNXBMFYSA-N 0 0 395.550 2.478 50 30 GEEARN Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c(=O)c1C#N ZINC000033048816 570700212 /nfs/dbraw/zinc/70/02/12/570700212.db2.gz RBKXRUNYTQOONE-UHFFFAOYSA-N 0 0 380.448 2.361 50 30 GEEARN Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1 ZINC000006929833 570709132 /nfs/dbraw/zinc/70/91/32/570709132.db2.gz JRUUMKHVMPPQPU-INIZCTEOSA-N 0 0 377.400 2.402 50 30 GEEARN N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1 ZINC000012982933 570736703 /nfs/dbraw/zinc/73/67/03/570736703.db2.gz GSXZPXGVXFVJPL-FQEVSTJZSA-N 0 0 394.450 2.355 50 30 GEEARN COc1ccc(CCNC(=O)CSc2nc(C)nc(C)c2C#N)cc1OC ZINC000025246453 570743810 /nfs/dbraw/zinc/74/38/10/570743810.db2.gz QIIRDXHLWDKWHZ-UHFFFAOYSA-N 0 0 386.477 2.433 50 30 GEEARN C[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@@]12F ZINC000257359160 570786158 /nfs/dbraw/zinc/78/61/58/570786158.db2.gz YUCOGNZKLOYCGL-PXZQUOBKSA-N 0 0 394.483 2.120 50 30 GEEARN COc1cccc(CNC(=NS(C)(=O)=O)Nc2ccc(OC)c(OC)c2)c1 ZINC000033116396 570814124 /nfs/dbraw/zinc/81/41/24/570814124.db2.gz MIVVPNXHBFEUPV-UHFFFAOYSA-N 0 0 393.465 2.230 50 30 GEEARN C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101224970 570816536 /nfs/dbraw/zinc/81/65/36/570816536.db2.gz LTAGUYOTAQUQDI-SVQNHAPJSA-N 0 0 378.519 2.292 50 30 GEEARN COc1ccc(-c2csc(C3=C(N)N(Cc4nc(C)no4)CC3=O)n2)cc1 ZINC000218239233 570818029 /nfs/dbraw/zinc/81/80/29/570818029.db2.gz APHJATICDUOTRJ-UHFFFAOYSA-N 0 0 383.433 2.222 50 30 GEEARN COc1ccccc1OCC(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000239579036 570833867 /nfs/dbraw/zinc/83/38/67/570833867.db2.gz DDXIMROTPLSWSY-SHTZXODSSA-N 0 0 382.420 2.242 50 30 GEEARN COc1ccccc1OCC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065614257 570842594 /nfs/dbraw/zinc/84/25/94/570842594.db2.gz ZFMXCPRIYMMHNK-MRXNPFEDSA-N 0 0 397.456 2.486 50 30 GEEARN COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102666140 570856425 /nfs/dbraw/zinc/85/64/25/570856425.db2.gz PJYWHNQHJCJITE-RGEMVIMISA-N 0 0 396.534 2.338 50 30 GEEARN CC(C)CCn1c(N=NC(C)c2ccc(O)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004713313 570858329 /nfs/dbraw/zinc/85/83/29/570858329.db2.gz UQQLAVODCPHJIZ-WSDLNYQXSA-N 0 0 384.440 2.011 50 30 GEEARN O=C(N=C1C=CC(C(=O)Nc2ccc(O)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158277 570876349 /nfs/dbraw/zinc/87/63/49/570876349.db2.gz CLWZHJRYSBERHG-OAHLLOKOSA-N 0 0 389.433 2.037 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NCCCN1CCO[C@H](c2ccccc2)C1 ZINC000017178534 570929096 /nfs/dbraw/zinc/92/90/96/570929096.db2.gz UZRHOCYFAJVYSO-FQEVSTJZSA-N 0 0 392.459 2.077 50 30 GEEARN CCOc1ccc(CN2c3ccccc3C(=NNC(N)=S)C2=O)cc1OC ZINC000252474362 570963595 /nfs/dbraw/zinc/96/35/95/570963595.db2.gz BVAYGXUGZKMYLQ-UHFFFAOYSA-N 0 0 384.461 2.178 50 30 GEEARN CCCCCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004750496 570963739 /nfs/dbraw/zinc/96/37/39/570963739.db2.gz QVJKYVNTBINZGR-UHFFFAOYSA-N 0 0 397.483 2.126 50 30 GEEARN N#Cc1cccc(NC(=O)CN2C(=O)C[C@@H](c3ccccc3[N+](=O)[O-])NC2=O)c1 ZINC000012727774 570972324 /nfs/dbraw/zinc/97/23/24/570972324.db2.gz YJOQBFKUTWGJSY-HNNXBMFYSA-N 0 0 393.359 2.088 50 30 GEEARN C#Cc1cccc(N(CC(=O)NC)S(=O)(=O)c2ccc(OCCC)cc2)c1 ZINC000058051203 570983622 /nfs/dbraw/zinc/98/36/22/570983622.db2.gz WYHQLNJXKXHXPK-UHFFFAOYSA-N 0 0 386.473 2.398 50 30 GEEARN CN(CC(=O)NC1(C#N)CCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027298319 570991274 /nfs/dbraw/zinc/99/12/74/570991274.db2.gz PYGXQKLGVDYDMC-UHFFFAOYSA-N 0 0 396.413 2.363 50 30 GEEARN COc1ccc(C2=NC(=NNc3ccc4c(c3)OCCO4)C(=O)O2)cc1OC ZINC000019625395 571021593 /nfs/dbraw/zinc/02/15/93/571021593.db2.gz PNDMOJZYJUGGCF-OQKWZONESA-N 0 0 383.360 2.204 50 30 GEEARN N#Cc1ccccc1NC(=O)CCCC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@@H]1O ZINC000241564251 571037101 /nfs/dbraw/zinc/03/71/01/571037101.db2.gz OSSHGFJUZHOGHV-QRQLOZEOSA-N 0 0 385.464 2.055 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(Br)o2)C1 ZINC000225482040 645389023 /nfs/dbraw/zinc/38/90/23/645389023.db2.gz CBXBRZQLMOVVTL-JTQLQIEISA-N 0 0 377.198 2.387 50 30 GEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C=NNC(N)=S)cc1 ZINC000254797837 645573225 /nfs/dbraw/zinc/57/32/25/645573225.db2.gz IHQDPLQDRJMOQY-MWLCHTKSSA-N 0 0 380.520 2.118 50 30 GEEARN CCCN1C[C@@H](NS(=O)(=O)c2sc3ccc(C#N)cc3c2C)CC1=O ZINC000670437444 652748357 /nfs/dbraw/zinc/74/83/57/652748357.db2.gz CNHRZJCGDNKKRK-ZDUSSCGKSA-N 0 0 377.491 2.371 50 30 GEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccccc2Cl)CC1 ZINC000206605206 231029508 /nfs/dbraw/zinc/02/95/08/231029508.db2.gz BIRWNCUMCCNYHP-UHFFFAOYSA-N 0 0 391.884 2.197 50 30 GEEARN N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000206605321 231029512 /nfs/dbraw/zinc/02/95/12/231029512.db2.gz LCCTUFYZAZSZHQ-UHFFFAOYSA-N 0 0 397.913 2.258 50 30 GEEARN COc1cc([C@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)ccc1O ZINC000018222353 210218444 /nfs/dbraw/zinc/21/84/44/210218444.db2.gz QRBQBLLISAKHSB-AWEZNQCLSA-N 0 0 388.383 2.231 50 30 GEEARN O=C1CCCC2=C1[C@H](c1cccc(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018199461 210216704 /nfs/dbraw/zinc/21/67/04/210216704.db2.gz VMYYCVWODQQJTN-LBPRGKRZSA-N 0 0 388.221 2.390 50 30 GEEARN O=C1c2ccccc2C2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201210 210215793 /nfs/dbraw/zinc/21/57/93/210215793.db2.gz MOXPJJOOVAQXMK-ZDUSSCGKSA-N 0 0 388.339 2.136 50 30 GEEARN COc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1 ZINC000017919884 210212274 /nfs/dbraw/zinc/21/22/74/210212274.db2.gz LQQVINCFWQFZJO-UHFFFAOYSA-N 0 0 383.448 2.472 50 30 GEEARN Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C3(C#N)CCCCC3)C2=O)cc1 ZINC000016623777 210192103 /nfs/dbraw/zinc/19/21/03/210192103.db2.gz ASGVWROEGPGNIN-HXUWFJFHSA-N 0 0 382.464 2.447 50 30 GEEARN Cc1cccc(N2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)c1 ZINC000016297674 210189313 /nfs/dbraw/zinc/18/93/13/210189313.db2.gz QGUJCYBVZOFKKD-UHFFFAOYSA-N 0 0 378.476 2.453 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000014198873 210109046 /nfs/dbraw/zinc/10/90/46/210109046.db2.gz FAJHKIYAYXTHTP-UHFFFAOYSA-N 0 0 375.432 2.477 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000013777122 210089375 /nfs/dbraw/zinc/08/93/75/210089375.db2.gz WPODMFNWOAQUAS-MBPVOVBZSA-N 0 0 399.406 2.497 50 30 aggregator GEEARN COC(=O)CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000013143746 210052984 /nfs/dbraw/zinc/05/29/84/210052984.db2.gz SFXUDDXJDILZAW-UHFFFAOYSA-N 0 0 391.493 2.296 50 30 GEEARN C[C@@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1 ZINC000012995751 210044803 /nfs/dbraw/zinc/04/48/03/210044803.db2.gz ZPEHHKKDMPMRNV-SFHVURJKSA-N 0 0 390.487 2.411 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005323084 531518352 /nfs/dbraw/zinc/51/83/52/531518352.db2.gz SHFXGGVWNLOSKO-QDASYUEBSA-N 0 0 381.523 2.154 50 30 GEEARN Cc1ccc(S(C)(=O)=O)cc1C(=O)OCC(=O)Nc1sccc1C#N ZINC000006003945 531520741 /nfs/dbraw/zinc/52/07/41/531520741.db2.gz VLDHNQDHKUCFNZ-UHFFFAOYSA-N 0 0 378.431 2.127 50 30 GEEARN N#Cc1cccnc1SCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000007052292 531536965 /nfs/dbraw/zinc/53/69/65/531536965.db2.gz ZHQODWIMQFDVRF-HNNXBMFYSA-N 0 0 379.507 2.004 50 30 GEEARN C=CCNC(=S)NNc1oc(-c2ccccc2)nc1P(=O)(OC)OC ZINC000027026568 531621227 /nfs/dbraw/zinc/62/12/27/531621227.db2.gz SHBIPMIPJSVFPS-UHFFFAOYSA-N 0 0 382.382 2.430 50 30 GEEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1cc(C2CC2)nn1-c1ccccc1 ZINC000008135090 209765222 /nfs/dbraw/zinc/76/52/22/209765222.db2.gz MENYEMDCCUXAOG-UHFFFAOYSA-N 0 0 375.436 2.289 50 30 GEEARN CCc1cc2oc(=O)cc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)c2cc1Cl ZINC000007976118 209754216 /nfs/dbraw/zinc/75/42/16/209754216.db2.gz GUMOAGKTNQYPGM-UHFFFAOYSA-N 0 0 397.818 2.198 50 30 GEEARN O=S1(=O)O[C@H]([C@@H](O)C(Cl)(Cl)Cl)[C@H](C(Cl)(Cl)Cl)O1 ZINC000257357228 532572996 /nfs/dbraw/zinc/57/29/96/532572996.db2.gz MUAVTNHZBZQHSZ-ADNNCPOWSA-N 0 0 388.867 2.117 50 30 GEEARN O=C1/C(=N\NC(=S)Nc2ccc(F)c(Cl)c2)c2ccccc2N1CO ZINC000002933222 209398630 /nfs/dbraw/zinc/39/86/30/209398630.db2.gz AJDLKJPSVNPEGB-ZHZULCJRSA-N 0 0 378.816 2.466 50 30 GEEARN N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000002617059 209371165 /nfs/dbraw/zinc/37/11/65/209371165.db2.gz BKDKGEYABKVUPM-UHFFFAOYSA-N 0 0 399.472 2.150 50 30 GEEARN COc1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1 ZINC000002287952 209355142 /nfs/dbraw/zinc/35/51/42/209355142.db2.gz VCLHJEDBKOYADK-UHFFFAOYSA-N 0 0 386.415 2.477 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000002118670 209347827 /nfs/dbraw/zinc/34/78/27/209347827.db2.gz OSMIGSYPRMTMEB-HNNXBMFYSA-N 0 0 379.359 2.446 50 30 GEEARN CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000001889431 209341134 /nfs/dbraw/zinc/34/11/34/209341134.db2.gz IBWKIBXAAMZWKM-UHFFFAOYSA-N 0 0 379.482 2.443 50 30 GEEARN Cc1cc2c(c(SCC(=O)Nc3cc4c(cc3C#N)OCO4)n1)C(=O)OC2 ZINC000001446035 209327950 /nfs/dbraw/zinc/32/79/50/209327950.db2.gz ADLZPLSULNZFLM-UHFFFAOYSA-N 0 0 383.385 2.392 50 30 GEEARN COc1cccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4C)c2ccccc2C3=O)c1 ZINC000000921937 209279959 /nfs/dbraw/zinc/27/99/59/209279959.db2.gz PUWORKLGZCYWGJ-HNNXBMFYSA-N 0 0 387.395 2.247 50 30 GEEARN C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@@H](O)c1ccc(Cl)cc1 ZINC000170645512 209184751 /nfs/dbraw/zinc/18/47/51/209184751.db2.gz AUJQNQDUJAQMEE-MRXNPFEDSA-N 0 0 390.798 2.279 50 30 GEEARN C=CCn1c(=O)c(=C2Sc3ccccc3N2CC)sc1=C1C(=O)NN=C1C ZINC000028615413 209181024 /nfs/dbraw/zinc/18/10/24/209181024.db2.gz ZGIVFUCXKKRQTB-CBSGOVTASA-N 0 0 398.513 2.290 50 30 GEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n1C ZINC000004251026 212031229 /nfs/dbraw/zinc/03/12/29/212031229.db2.gz PDJKHYWPWQXWAY-UHFFFAOYSA-N 0 0 383.839 2.346 50 30 GEEARN C=CCN1CCc2c(c(C(=O)N3CCN(c4ccccc4)CC3)nn2CC)C1 ZINC000014746887 209167495 /nfs/dbraw/zinc/16/74/95/209167495.db2.gz HXJKLVJKWIHFCB-UHFFFAOYSA-N 0 0 379.508 2.410 50 30 GEEARN C#CCN1C(=O)[C@@](O)(CC(=O)c2ccncc2)c2cc(Br)ccc21 ZINC000001108533 209168463 /nfs/dbraw/zinc/16/84/63/209168463.db2.gz PZTQKQCQMYFTSE-GOSISDBHSA-N 0 0 385.217 2.285 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000012787947 209164058 /nfs/dbraw/zinc/16/40/58/209164058.db2.gz QMEIZUWRXVTUJL-UHFFFAOYSA-N 0 0 377.400 2.227 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2cc(C)n3-c2ccc(OC)cc2)n(C)c1=O ZINC000008657288 209161540 /nfs/dbraw/zinc/16/15/40/209161540.db2.gz VFELXGBQWKGZNF-UHFFFAOYSA-N 0 0 379.420 2.032 50 30 GEEARN COc1ccc(CCNC(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)cc1 ZINC000225489066 211900742 /nfs/dbraw/zinc/90/07/42/211900742.db2.gz QHIRBQRIRFMMPQ-QGZVFWFLSA-N 0 0 381.436 2.152 50 30 GEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1 ZINC000004677104 209139676 /nfs/dbraw/zinc/13/96/76/209139676.db2.gz JRIASFAKUWFWSX-UHFFFAOYSA-N 0 0 383.404 2.273 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccccc2OC)n(C)c1=O ZINC000004249437 209138259 /nfs/dbraw/zinc/13/82/59/209138259.db2.gz BNCUVYRKUPGXBD-AWEZNQCLSA-N 0 0 395.463 2.269 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217669388 211750705 /nfs/dbraw/zinc/75/07/05/211750705.db2.gz DPBCCTBFILTIQJ-QGZVFWFLSA-N 0 0 379.445 2.452 50 30 GEEARN Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000101018786 211394523 /nfs/dbraw/zinc/39/45/23/211394523.db2.gz IPFSJUQKSJBVTQ-UHFFFAOYSA-N 0 0 386.280 2.488 50 30 GEEARN N#Cc1ccc(CNC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)cc1 ZINC000058280775 210915352 /nfs/dbraw/zinc/91/53/52/210915352.db2.gz AFVWWDIUMUGPNL-OAHLLOKOSA-N 0 0 375.475 2.089 50 30 GEEARN CCOC(=O)c1cc(C#N)c(SCc2cc(=O)n3ncc(C#N)c3[nH]2)nc1C ZINC000042152767 210800383 /nfs/dbraw/zinc/80/03/83/210800383.db2.gz BCLQPPXLWBULGZ-UHFFFAOYSA-N 0 0 394.416 2.351 50 30 GEEARN CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(=O)n(C)n1 ZINC000023688854 210451338 /nfs/dbraw/zinc/45/13/38/210451338.db2.gz VAFRVAFMKQWBNY-UHFFFAOYSA-N 0 0 378.182 2.032 50 30 GEEARN C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000020795582 210361345 /nfs/dbraw/zinc/36/13/45/210361345.db2.gz YWNDPKDKGQOYAC-JLCFBVMHSA-N 0 0 388.427 2.303 50 30 GEEARN COc1ccc(/C=C/c2nc(C#N)c(NCCN3CCOCC3)o2)cc1OC ZINC000020638859 210355235 /nfs/dbraw/zinc/35/52/35/210355235.db2.gz JMJSHNXARCETGS-GQCTYLIASA-N 0 0 384.436 2.478 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000020445313 210333861 /nfs/dbraw/zinc/33/38/61/210333861.db2.gz FMJRVLCLDQSRMQ-QJGXAYKQSA-N 0 0 382.507 2.343 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cc(Br)cs1)N2 ZINC000007713308 221006898 /nfs/dbraw/zinc/00/68/98/221006898.db2.gz GANJDOUINWFQKE-POHAHGRESA-N 0 0 396.266 2.430 50 30 GEEARN COc1ccccc1S(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1 ZINC000070922368 136165394 /nfs/dbraw/zinc/16/53/94/136165394.db2.gz HXMATLQQDZBOOG-UHFFFAOYSA-N 0 0 386.477 2.157 50 30 GEEARN C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)c1ccc2c(c1)OCCO2 ZINC000082126924 136173814 /nfs/dbraw/zinc/17/38/14/136173814.db2.gz CIDKHTXUNHHNDZ-CQSZACIVSA-N 0 0 377.400 2.207 50 30 GEEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)C[C@H]2CCCO2)n1CC(C)C ZINC000019792595 518258343 /nfs/dbraw/zinc/25/83/43/518258343.db2.gz IEYZXZXIKJDSRY-GOSISDBHSA-N 0 0 379.526 2.113 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(OC)c(F)c2)cc1 ZINC000026074357 518289295 /nfs/dbraw/zinc/28/92/95/518289295.db2.gz IJKSXOYZRRWLMU-CYBMUJFWSA-N 0 0 390.436 2.237 50 30 GEEARN C#Cc1cccc(NC(=O)NCC2CCN(S(=O)(=O)C(F)(F)F)CC2)c1 ZINC000070024351 518365373 /nfs/dbraw/zinc/36/53/73/518365373.db2.gz WECLUIISOGMLQI-UHFFFAOYSA-N 0 0 389.399 2.351 50 30 GEEARN C=CCC[C@H](O)CN(C)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1 ZINC000036207275 518720921 /nfs/dbraw/zinc/72/09/21/518720921.db2.gz BISYKOBYPFGAED-LBPRGKRZSA-N 0 0 379.482 2.229 50 30 GEEARN C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)S(C)(=O)=O ZINC000035767862 518745343 /nfs/dbraw/zinc/74/53/43/518745343.db2.gz XYEVAHNKVIYTRW-UHFFFAOYSA-N 0 0 380.441 2.395 50 30 GEEARN C=CCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(OC)cc1 ZINC000025215041 518748005 /nfs/dbraw/zinc/74/80/05/518748005.db2.gz KBXQWHGPQDDEDJ-UHFFFAOYSA-N 0 0 386.473 2.461 50 30 GEEARN C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(CC)c1C)S(=O)(=O)CC ZINC000036003859 518760716 /nfs/dbraw/zinc/76/07/16/518760716.db2.gz DLWTZCXIWVNXIS-UHFFFAOYSA-N 0 0 384.498 2.322 50 30 GEEARN C=CCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@@H](O)CC ZINC000036206696 518799962 /nfs/dbraw/zinc/79/99/62/518799962.db2.gz CEPRZTXSGXJZKP-LBPRGKRZSA-N 0 0 379.482 2.229 50 30 GEEARN C=CCN1CC2(CCC1=O)CCN(CCS(=O)(=O)c1ccccc1)CC2 ZINC000091965105 518859843 /nfs/dbraw/zinc/85/98/43/518859843.db2.gz XZUNRTWAJXFLEB-UHFFFAOYSA-N 0 0 376.522 2.351 50 30 GEEARN C=CCS(=O)(=O)N1CCCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1 ZINC000067725401 519074548 /nfs/dbraw/zinc/07/45/48/519074548.db2.gz WCVGPUVIKTUSFO-UHFFFAOYSA-N 0 0 387.465 2.157 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@]2(C1)CCCN(Cc1ccc(F)c(F)c1)C2=O ZINC000014953898 519074689 /nfs/dbraw/zinc/07/46/89/519074689.db2.gz ZMMHLIZZUWFOIG-SFHVURJKSA-N 0 0 384.448 2.295 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(F)cc(F)c1)CC(=O)N2 ZINC000035511607 519080919 /nfs/dbraw/zinc/08/09/19/519080919.db2.gz LCIVIMNSSQIRLR-LLVKDONJSA-N 0 0 392.387 2.391 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2cccc(C)c2)c(=O)c1=O ZINC000033272444 519264178 /nfs/dbraw/zinc/26/41/78/519264178.db2.gz ILXMGCMMECAWFP-UHFFFAOYSA-N 0 0 377.444 2.364 50 30 GEEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NCc2ccco2)c1=N ZINC000100627471 519271884 /nfs/dbraw/zinc/27/18/84/519271884.db2.gz ZLJFKHIEWPDIRH-UHFFFAOYSA-N 0 0 389.415 2.146 50 30 GEEARN CC#CCN(Cc1ccco1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccs1 ZINC000055369033 519337243 /nfs/dbraw/zinc/33/72/43/519337243.db2.gz VZDJZUWVOVWMSW-GOSISDBHSA-N 0 0 385.489 2.084 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000017028167 519448422 /nfs/dbraw/zinc/44/84/22/519448422.db2.gz KZTNTBYIVKEAOJ-MPOGACDISA-N 0 0 381.523 2.010 50 30 GEEARN CC(=O)Nc1ccc([C@@H](O)C(=NN)c2nc3ccc(Cl)cc3[nH]c2=O)cc1 ZINC000104296427 519733524 /nfs/dbraw/zinc/73/35/24/519733524.db2.gz WRGNQKACZMRGKU-WMWHPZEKSA-N 0 0 385.811 2.344 50 30 GEEARN CCCCCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004729066 520333030 /nfs/dbraw/zinc/33/30/30/520333030.db2.gz VEHGTWOWDXOWGM-UDWIEESQSA-N 0 0 384.440 2.068 50 30 GEEARN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC)C1 ZINC000102180498 521123716 /nfs/dbraw/zinc/12/37/16/521123716.db2.gz KJZORKCOLVWMIU-KGLIPLIRSA-N 0 0 382.420 2.189 50 30 GEEARN CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)c1O ZINC000032577566 521317765 /nfs/dbraw/zinc/31/77/65/521317765.db2.gz LSAWXUMZMOIVRW-WQRHYEAKSA-N 0 0 380.422 2.121 50 30 GEEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302461 522711207 /nfs/dbraw/zinc/71/12/07/522711207.db2.gz YDUZXWHRARSSFP-WPIBOPBSSA-N 0 0 382.507 2.058 50 30 GEEARN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000019315013 522878936 /nfs/dbraw/zinc/87/89/36/522878936.db2.gz SSRLVLZUCNFOHQ-QGZVFWFLSA-N 0 0 386.360 2.464 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006786596 523560935 /nfs/dbraw/zinc/56/09/35/523560935.db2.gz BHCAPLFMDOOOPS-QGZVFWFLSA-N 0 0 398.371 2.174 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(O)c1 ZINC000103894119 523789020 /nfs/dbraw/zinc/78/90/20/523789020.db2.gz DEAOVNRSDOYZES-GHNGSUTGSA-N 0 0 383.400 2.469 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101318018 523822653 /nfs/dbraw/zinc/82/26/53/523822653.db2.gz LIYAUHWLYPEMEU-KVDDWTECSA-N 0 0 396.490 2.063 50 30 GEEARN COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000013809984 523908470 /nfs/dbraw/zinc/90/84/70/523908470.db2.gz DTBZKPPLQHXOLR-XHSDSOJGSA-N 0 0 381.480 2.482 50 30 GEEARN COCCOC(=NC(=O)c1ccco1)NCCc1ccc(OC)c(OC)c1 ZINC000004458779 523967443 /nfs/dbraw/zinc/96/74/43/523967443.db2.gz PHLDQYKBYRSXAD-UHFFFAOYSA-N 0 0 376.409 2.288 50 30 GEEARN C[C@@H](C1CC1)N(CCC#N)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1 ZINC000097163125 524323483 /nfs/dbraw/zinc/32/34/83/524323483.db2.gz SDFPFTCCKILIFS-HNNXBMFYSA-N 0 0 382.464 2.084 50 30 GEEARN COc1ccccc1[C@H](C)NC(=O)c1ccc(S(=O)(=O)NCCC#N)cc1 ZINC000008428673 524776180 /nfs/dbraw/zinc/77/61/80/524776180.db2.gz QBJQXLZMNVICFI-AWEZNQCLSA-N 0 0 387.461 2.378 50 30 GEEARN Cc1ccccc1-n1nnnc1SCc1nc2ccccc2c(=O)n1CC#N ZINC000003355343 525038416 /nfs/dbraw/zinc/03/84/16/525038416.db2.gz CUWMJVWRANUPJS-UHFFFAOYSA-N 0 0 389.444 2.497 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1 ZINC000102857721 525383875 /nfs/dbraw/zinc/38/38/75/525383875.db2.gz FUBGZNUNPXYRML-HVESIFNPSA-N 0 0 398.371 2.017 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000013131078 525791168 /nfs/dbraw/zinc/79/11/68/525791168.db2.gz CHYAWOBIEIQERL-LJQANCHMSA-N 0 0 396.443 2.499 50 30 GEEARN C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000005167931 525903532 /nfs/dbraw/zinc/90/35/32/525903532.db2.gz QXSPZYHCJIYGMS-SFHVURJKSA-N 0 0 388.855 2.450 50 30 GEEARN N#CC1(NC(=O)COC(=O)CCNC(=O)/C=C/c2ccccc2)CCCCCC1 ZINC000024829441 526434892 /nfs/dbraw/zinc/43/48/92/526434892.db2.gz VEHSKGMDMIBKHE-ZHACJKMWSA-N 0 0 397.475 2.482 50 30 GEEARN N#CCCNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O ZINC000024766209 526462266 /nfs/dbraw/zinc/46/22/66/526462266.db2.gz QQCZBLYKKRHZSI-UHFFFAOYSA-N 0 0 396.786 2.302 50 30 GEEARN N#CCSC1=Nc2ccccc2C2=N[C@@H](CC(=O)NCc3ccco3)C(=O)N21 ZINC000002967832 526476347 /nfs/dbraw/zinc/47/63/47/526476347.db2.gz ADUVLRNQSRVIFL-HNNXBMFYSA-N 0 0 393.428 2.201 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@]2(C1)CCCN(CCCc1ccccc1)C2=O ZINC000012093914 526978097 /nfs/dbraw/zinc/97/80/97/526978097.db2.gz RMXLZLAHQWZRMA-FQEVSTJZSA-N 0 0 376.522 2.450 50 30 GEEARN O=C1c2ccc3c(c2O/C1=C\c1cccnc1)CN(CCN1CCOCC1)CO3 ZINC000022785413 527124183 /nfs/dbraw/zinc/12/41/83/527124183.db2.gz VDRMBYCXIUGTEA-NDENLUEZSA-N 0 0 393.443 2.182 50 30 GEEARN C#CC[C@H]1NC(=O)N(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)C1=O ZINC000225437080 527175424 /nfs/dbraw/zinc/17/54/24/527175424.db2.gz BOCOHCIJDNPOEK-HNAYVOBHSA-N 0 0 380.400 2.162 50 30 GEEARN COc1ccccc1NC(=NC(=O)c1ccccc1)NCCN1CCOCC1 ZINC000046134399 570212750 /nfs/dbraw/zinc/21/27/50/570212750.db2.gz POMJPHUQSAMKCX-UHFFFAOYSA-N 0 0 382.464 2.225 50 30 GEEARN CCO/C(C)=N/n1c2nc3ccccc3nc2c2c1nc(C)n(CCOC)c2=O ZINC000005030691 570216142 /nfs/dbraw/zinc/21/61/42/570216142.db2.gz POCVLGABPVVMDN-ZMOGYAJESA-N 0 0 394.435 2.467 50 30 GEEARN COc1ccc(CCNC(N)=NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC ZINC000022625512 570221685 /nfs/dbraw/zinc/22/16/85/570221685.db2.gz ASCXNBWMNSXSDR-UHFFFAOYSA-N 0 0 391.493 2.156 50 30 GEEARN CCc1nnc(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)s1 ZINC000049936924 570272931 /nfs/dbraw/zinc/27/29/31/570272931.db2.gz YTQIYSYPLRBZQA-UHFFFAOYSA-N 0 0 376.442 2.397 50 30 GEEARN COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C ZINC000021170085 570288725 /nfs/dbraw/zinc/28/87/25/570288725.db2.gz UVQNTCVCQLKHFM-UHFFFAOYSA-N 0 0 397.387 2.310 50 30 GEEARN C=CCn1c2ccccc2nc1SCC(=O)NN1C(=O)N[C@](C)(CC)C1=O ZINC000025057787 570304023 /nfs/dbraw/zinc/30/40/23/570304023.db2.gz PPBRDENTPOOEJA-GOSISDBHSA-N 0 0 387.465 2.066 50 30 GEEARN CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3)c2C)c1=O ZINC000010851123 570324299 /nfs/dbraw/zinc/32/42/99/570324299.db2.gz MYKHTFMKJFFELX-UHFFFAOYSA-N 0 0 376.416 2.192 50 30 GEEARN Cc1nc(NC(=O)CN2CCN(Cc3ccco3)CC2)sc1C(=O)N(C)C ZINC000022923086 570336120 /nfs/dbraw/zinc/33/61/20/570336120.db2.gz FDLZFJKZGXTSAW-UHFFFAOYSA-N 0 0 391.497 2.152 50 30 GEEARN CCn1nc(C)c(S(=O)(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)c1C ZINC000575611940 570336623 /nfs/dbraw/zinc/33/66/23/570336623.db2.gz GYKXXGRKKLHLDZ-MRXNPFEDSA-N 0 0 389.481 2.019 50 30 GEEARN Cc1nn(C)c2ncc(NC(=O)CCc3c(C)nc4c(C#N)cnn4c3C)cc12 ZINC000024919086 570346324 /nfs/dbraw/zinc/34/63/24/570346324.db2.gz SQQDKWQOVANYJB-UHFFFAOYSA-N 0 0 388.435 2.379 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc21 ZINC000004864497 570351377 /nfs/dbraw/zinc/35/13/77/570351377.db2.gz SKKSGBVPVBWQJJ-UHFFFAOYSA-N 0 0 392.327 2.103 50 30 GEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCCO)C[C@H]1C ZINC000604404897 570361277 /nfs/dbraw/zinc/36/12/77/570361277.db2.gz IRVHFBDWARUQAQ-DGIBIBHMSA-N 0 0 395.839 2.136 50 30 GEEARN Cc1c(C(=O)NCC#CCOc2ccccc2C(N)=O)cnn1-c1ccccc1 ZINC000090610510 570386616 /nfs/dbraw/zinc/38/66/16/570386616.db2.gz BNPDHIFJHUZCHZ-UHFFFAOYSA-N 0 0 388.427 2.092 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 ZINC000004784867 570405716 /nfs/dbraw/zinc/40/57/16/570405716.db2.gz WRFQAHYSRRZJSA-INIZCTEOSA-N 0 0 398.434 2.425 50 30 GEEARN CCc1nc(NC(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)n[nH]1 ZINC000089289862 570442745 /nfs/dbraw/zinc/44/27/45/570442745.db2.gz QZQSOJDQVJLNHI-UHFFFAOYSA-N 0 0 392.485 2.387 50 30 GEEARN N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)NCc2cccs2)CC1 ZINC000026949367 570458718 /nfs/dbraw/zinc/45/87/18/570458718.db2.gz CHQFKAFQCKJVND-UHFFFAOYSA-N 0 0 397.460 2.306 50 30 GEEARN C/C(Cl)=C/Cn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005909048 570461555 /nfs/dbraw/zinc/46/15/55/570461555.db2.gz ZZONEHYFCYJWQU-UPCWFAKJSA-N 0 0 390.806 2.151 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(C)ccc2OC)n(C)c1=O ZINC000005252075 570529071 /nfs/dbraw/zinc/52/90/71/570529071.db2.gz FFWAOEMZXUJDBV-CQSZACIVSA-N 0 0 395.463 2.188 50 30 GEEARN COc1ccc(-n2nnnc2CCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008648630 570536455 /nfs/dbraw/zinc/53/64/55/570536455.db2.gz SQDCUOHVUVKVGU-RQZCQDPDSA-N 0 0 398.339 2.128 50 30 GEEARN Cn1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c2ccccc2c1=O ZINC000005416305 570588958 /nfs/dbraw/zinc/58/89/58/570588958.db2.gz FXFWEAGGYRPNQW-UHFFFAOYSA-N 0 0 396.790 2.254 50 30 GEEARN COc1ccc(OC)c(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)c1 ZINC000006809421 570611679 /nfs/dbraw/zinc/61/16/79/570611679.db2.gz UATDRMRCNYQBGK-UHFFFAOYSA-N 0 0 388.383 2.196 50 30 GEEARN Cc1cc(C)c(C#N)c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000005643025 570678753 /nfs/dbraw/zinc/67/87/53/570678753.db2.gz HMJGCIXROQMWGL-HNNXBMFYSA-N 0 0 395.550 2.334 50 30 GEEARN N#Cc1ccc(C(=O)N2CC[C@@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)cc1 ZINC000169778240 570687290 /nfs/dbraw/zinc/68/72/90/570687290.db2.gz MMKPSBOUQBJFJN-OAHLLOKOSA-N 0 0 375.392 2.164 50 30 GEEARN COc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cn1 ZINC000025163470 570740017 /nfs/dbraw/zinc/74/00/17/570740017.db2.gz JEFWSQDCGZFFFV-UHFFFAOYSA-N 0 0 394.410 2.231 50 30 GEEARN CN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1ccc(C#N)cc1 ZINC000007015828 570741456 /nfs/dbraw/zinc/74/14/56/570741456.db2.gz PWKSZVYQKSSRJD-OAQYLSRUSA-N 0 0 375.384 2.210 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)cc1 ZINC000007071005 570781447 /nfs/dbraw/zinc/78/14/47/570781447.db2.gz CNWNIRRGJMNSCG-UHFFFAOYSA-N 0 0 375.494 2.408 50 30 GEEARN COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2nc(C)c(C)c(C#N)c2=O)c1 ZINC000007385019 570835579 /nfs/dbraw/zinc/83/55/79/570835579.db2.gz MAWWDTCJWRNZAN-SFHVURJKSA-N 0 0 396.447 2.113 50 30 GEEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000007424610 570841636 /nfs/dbraw/zinc/84/16/36/570841636.db2.gz KWWYHTNZAZIMRR-UHFFFAOYSA-N 0 0 385.401 2.467 50 30 GEEARN CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102680465 570858143 /nfs/dbraw/zinc/85/81/43/570858143.db2.gz USWPCAYORGDOIJ-RGEMVIMISA-N 0 0 396.534 2.277 50 30 GEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1 ZINC000004713311 570858277 /nfs/dbraw/zinc/85/82/77/570858277.db2.gz UHGHKAUARBZEGY-YDZHTSKRSA-N 0 0 398.467 2.314 50 30 GEEARN COc1ccccc1-n1nnnc1SC[C@H](O)COc1ccc(C#N)cc1 ZINC000014777853 570890269 /nfs/dbraw/zinc/89/02/69/570890269.db2.gz JBLFEHUXZMHEDS-CQSZACIVSA-N 0 0 383.433 2.075 50 30 GEEARN COC(=O)c1cccc(OCCN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c1 ZINC000060086118 570969237 /nfs/dbraw/zinc/96/92/37/570969237.db2.gz SGOPENPIQJJFOW-OAQYLSRUSA-N 0 0 393.399 2.191 50 30 GEEARN CCOC(=O)C1=C(N)[C@@]2(c3ccccc3NC2=O)C2=C(CC(C)(C)CC2=O)O1 ZINC000585145686 570969589 /nfs/dbraw/zinc/96/95/89/570969589.db2.gz ZNZUTOWTNUMEAV-OAQYLSRUSA-N 0 0 382.416 2.283 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cccc(C#N)c2)s1 ZINC000045217019 570989450 /nfs/dbraw/zinc/98/94/50/570989450.db2.gz MHZURRYZPDRWSY-MRXNPFEDSA-N 0 0 389.502 2.398 50 30 GEEARN COC[C@](C)(C#N)NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 ZINC000084640325 571028698 /nfs/dbraw/zinc/02/86/98/571028698.db2.gz WAJFPAUERIQXDH-IBGZPJMESA-N 0 0 393.509 2.298 50 30 GEEARN CCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000095897382 571095235 /nfs/dbraw/zinc/09/52/35/571095235.db2.gz YCZBVQMWQFKDCG-UHFFFAOYSA-N 0 0 377.489 2.011 50 30 GEEARN CCOC(=O)C(=NNc1cc(Cl)ccc1Cl)N[C@@H]1CCS(=O)(=O)C1 ZINC000003179810 642320980 /nfs/dbraw/zinc/32/09/80/642320980.db2.gz NLTPENPOJRQPCO-SNVBAGLBSA-N 0 0 394.280 2.059 50 30 GEEARN NC(N)=NS(=O)(=O)c1ccc(NC=CC(=O)c2ccc(Cl)s2)cc1 ZINC000022064328 642403057 /nfs/dbraw/zinc/40/30/57/642403057.db2.gz VIFSNYQKSQTLOF-BQYQJAHWSA-N 0 0 384.870 2.172 50 30 GEEARN COC(=O)C1=C2CCCN2C(=O)C(=CNc2ccc(Br)cc2)C1=O ZINC000105339149 643203262 /nfs/dbraw/zinc/20/32/62/643203262.db2.gz XQBGJPKNVGDAES-FMIVXFBMSA-N 0 0 391.221 2.377 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)[C@@H]3CCCC[C@H]32)cc1Cl ZINC000333421879 647472344 /nfs/dbraw/zinc/47/23/44/647472344.db2.gz IDPNDPGRXALHFV-HZPDHXFCSA-N 0 0 381.885 2.192 50 30 GEEARN CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000019118241 210224923 /nfs/dbraw/zinc/22/49/23/210224923.db2.gz NGJKOTBRNJWSRV-UHFFFAOYSA-N 0 0 391.493 2.296 50 30 GEEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200802 210216520 /nfs/dbraw/zinc/21/65/20/210216520.db2.gz TYADICXIHJPBGG-NHYWBVRUSA-N 0 0 376.372 2.009 50 30 GEEARN COc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)c(OC)c1OC ZINC000018195952 210216570 /nfs/dbraw/zinc/21/65/70/210216570.db2.gz GQFLQMJRJXWMRJ-OAHLLOKOSA-N 0 0 385.424 2.357 50 30 GEEARN C=CCOC[C@@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1 ZINC000036340434 120306171 /nfs/dbraw/zinc/30/61/71/120306171.db2.gz GGFQKJLUBJEFOC-NRFANRHFSA-N 0 0 396.535 2.370 50 30 GEEARN C[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000012872882 210021156 /nfs/dbraw/zinc/02/11/56/210021156.db2.gz PQSOWKQFOOPKGB-SJCJKPOMSA-N 0 0 379.372 2.218 50 30 GEEARN N#CCCN(C(=O)CSc1nnnn1C[C@@H]1CCCO1)c1ccc(F)cc1 ZINC000012854499 210018137 /nfs/dbraw/zinc/01/81/37/210018137.db2.gz RRNNOFYZXHNYGP-HNNXBMFYSA-N 0 0 390.444 2.030 50 30 GEEARN Cc1nn(CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c(=O)c(C#N)c1C ZINC000012814940 210015870 /nfs/dbraw/zinc/01/58/70/210015870.db2.gz LJULVRLKIILOKC-UHFFFAOYSA-N 0 0 393.447 2.043 50 30 GEEARN N#Cc1ccccc1CSc1ccc(S(=O)(=O)N2CCOCC2)cn1 ZINC000006589375 531529339 /nfs/dbraw/zinc/52/93/39/531529339.db2.gz NRVVBGDJZGEUEZ-UHFFFAOYSA-N 0 0 375.475 2.266 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC([C@@H](O)c3ncc[nH]3)CC2)cc1Cl ZINC000170619754 531883120 /nfs/dbraw/zinc/88/31/20/531883120.db2.gz KJBBYZKEBYAGNT-OAHLLOKOSA-N 0 0 380.857 2.069 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000096104453 531933903 /nfs/dbraw/zinc/93/39/03/531933903.db2.gz ZTOJZEFMLKZZSM-UHFFFAOYSA-N 0 0 396.877 2.058 50 30 GEEARN Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000006053140 209627157 /nfs/dbraw/zinc/62/71/57/209627157.db2.gz VBFCYYGBKWFUMQ-UHFFFAOYSA-N 0 0 385.445 2.140 50 30 GEEARN Cc1ccc(Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000004032268 209460792 /nfs/dbraw/zinc/46/07/92/209460792.db2.gz NFRDMYBRFXETEX-WSDLNYQXSA-N 0 0 388.431 2.226 50 30 GEEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000003341531 209426675 /nfs/dbraw/zinc/42/66/75/209426675.db2.gz GAASLSFFRBUYHO-HXUWFJFHSA-N 0 0 380.379 2.493 50 30 GEEARN Cc1c(C#N)c(NC(=O)c2nn(C)cc2Br)sc1C(=O)N(C)C ZINC000002780658 209383327 /nfs/dbraw/zinc/38/33/27/209383327.db2.gz IAWLRYWOBWWFLN-UHFFFAOYSA-N 0 0 396.270 2.378 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1F ZINC000002118679 209347379 /nfs/dbraw/zinc/34/73/79/209347379.db2.gz DKELDRQVPOFOQT-HNNXBMFYSA-N 0 0 379.359 2.446 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(F)c1 ZINC000002118669 209347212 /nfs/dbraw/zinc/34/72/12/209347212.db2.gz OSMIGSYPRMTMEB-OAHLLOKOSA-N 0 0 379.359 2.446 50 30 GEEARN Cc1ccc(S(=O)(=O)OCC#CCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001670088 209335055 /nfs/dbraw/zinc/33/50/55/209335055.db2.gz HEVZUSWEUOIBHD-UHFFFAOYSA-N 0 0 394.470 2.418 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccoc1)c1cccs1 ZINC000253472878 209219398 /nfs/dbraw/zinc/21/93/98/209219398.db2.gz QGIPTFZAPXMQAQ-IBGZPJMESA-N 0 0 381.413 2.204 50 30 GEEARN C=CCn1c(=O)c(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2cccnc21 ZINC000064579125 212074438 /nfs/dbraw/zinc/07/44/38/212074438.db2.gz MKMUEESIQPQQPC-UHFFFAOYSA-N 0 0 393.422 2.079 50 30 GEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000004251024 212031957 /nfs/dbraw/zinc/03/19/57/212031957.db2.gz PNOALZUWRBBTEG-UHFFFAOYSA-N 0 0 383.839 2.346 50 30 GEEARN C=CCNC(=O)CN1CCN(c2ncnc3sc4c(c32)CC[C@H](C)C4)CC1 ZINC000013988445 209167566 /nfs/dbraw/zinc/16/75/66/209167566.db2.gz XMMWHXCMIPBIMR-AWEZNQCLSA-N 0 0 385.537 2.240 50 30 GEEARN C=CCn1c(SC(C(=O)OCC)C(=O)OCC)nc2ccccc2c1=O ZINC000002064543 209169668 /nfs/dbraw/zinc/16/96/68/209169668.db2.gz XBHQSFMPNVMRBE-UHFFFAOYSA-N 0 0 376.434 2.169 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O ZINC000010335238 209162391 /nfs/dbraw/zinc/16/23/91/209162391.db2.gz LDJKDXFNRPAWRC-AWEZNQCLSA-N 0 0 378.436 2.040 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nnc(NCc2ccc(OC)cc2)s1 ZINC000008936250 209161742 /nfs/dbraw/zinc/16/17/42/209161742.db2.gz ITUHTEMQBIXGFE-UHFFFAOYSA-N 0 0 393.494 2.263 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O ZINC000008657296 209160748 /nfs/dbraw/zinc/16/07/48/209160748.db2.gz WSMVSWPVZXWJDT-UHFFFAOYSA-N 0 0 381.436 2.023 50 30 GEEARN CN(CC(=O)N1CCC[C@@H]2CCCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000229954266 211957956 /nfs/dbraw/zinc/95/79/56/211957956.db2.gz MKICSNVQSGFYQH-FUHWJXTLSA-N 0 0 375.494 2.360 50 30 GEEARN Cc1ccc([C@@H](CN2CCOCC2)NS(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000030340981 211925174 /nfs/dbraw/zinc/92/51/74/211925174.db2.gz MDQPRHRBTNTXRT-HXUWFJFHSA-N 0 0 385.489 2.219 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccccc2OC)n(C)c1=O ZINC000004249438 209137021 /nfs/dbraw/zinc/13/70/21/209137021.db2.gz BNCUVYRKUPGXBD-CQSZACIVSA-N 0 0 395.463 2.269 50 30 GEEARN N#Cc1ccc(Cl)cc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O ZINC000004940644 211555324 /nfs/dbraw/zinc/55/53/24/211555324.db2.gz CHKXWPVVSURYNN-UHFFFAOYSA-N 0 0 389.820 2.385 50 30 GEEARN CCOC(=O)c1sc(NC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)c(C#N)c1C ZINC000072276904 211084937 /nfs/dbraw/zinc/08/49/37/211084937.db2.gz CSXQLSHTSATELO-GFCCVEGCSA-N 0 0 375.450 2.302 50 30 GEEARN CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH+]1CCN(Cc3ccccc3C#N)CC1)C2 ZINC000067973791 211031946 /nfs/dbraw/zinc/03/19/46/211031946.db2.gz JTGDPQCDEFUAQC-GOSISDBHSA-N 0 0 393.491 2.148 50 30 GEEARN N#Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)cc1 ZINC000058197224 210912192 /nfs/dbraw/zinc/91/21/92/210912192.db2.gz KDDQOQVGWKVTNR-FQEVSTJZSA-N 0 0 377.444 2.287 50 30 GEEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(=O)c1C#N ZINC000021354753 210381885 /nfs/dbraw/zinc/38/18/85/210381885.db2.gz AHWNMDLGFHDBHC-UHFFFAOYSA-N 0 0 378.432 2.212 50 30 GEEARN COc1ccc(CCNC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1OC ZINC000020113720 210317402 /nfs/dbraw/zinc/31/74/02/210317402.db2.gz CZBAPYUZIABACC-UHFFFAOYSA-N 0 0 394.427 2.263 50 30 GEEARN N#Cc1cnc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)nc1N ZINC000065376207 136163659 /nfs/dbraw/zinc/16/36/59/136163659.db2.gz LSNXSRVKOLVNIQ-UHFFFAOYSA-N 0 0 377.477 2.376 50 30 GEEARN N#Cc1cccnc1N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1 ZINC000070922373 136165387 /nfs/dbraw/zinc/16/53/87/136165387.db2.gz LBSRLMZCFMTUCY-UHFFFAOYSA-N 0 0 388.468 2.428 50 30 GEEARN Cc1cc(=O)c(O)c(CN2CCN(c3nc4c(cc3C#N)CCCC4)CC2)o1 ZINC000071279079 136165431 /nfs/dbraw/zinc/16/54/31/136165431.db2.gz NOIAOKOFHRLACI-UHFFFAOYSA-N 0 0 380.448 2.122 50 30 GEEARN CN(CC(=O)N1CCN(c2ccccc2C#N)C(=O)C1)Cc1ccccc1F ZINC000082086745 136173299 /nfs/dbraw/zinc/17/32/99/136173299.db2.gz FUFSXNXWMUIGIS-UHFFFAOYSA-N 0 0 380.423 2.005 50 30 GEEARN C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)Cc1cn2ccsc2n1 ZINC000091987076 136177346 /nfs/dbraw/zinc/17/73/46/136177346.db2.gz BMHYYXNYQBNITF-CYBMUJFWSA-N 0 0 379.445 2.074 50 30 GEEARN Cc1ccccc1[C@@H]1C[C@@H]1NC(=O)N1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000121530500 136192393 /nfs/dbraw/zinc/19/23/93/136192393.db2.gz ZXZKPYYPGQDFEC-SZMVWBNQSA-N 0 0 376.464 2.433 50 30 GEEARN C#CC(CC)(CC)NC(=O)CSc1nnc(Cc2ccccc2F)n1N ZINC000019010922 518238341 /nfs/dbraw/zinc/23/83/41/518238341.db2.gz FCQCBZNRVXZMTN-UHFFFAOYSA-N 0 0 375.473 2.122 50 30 GEEARN C#CCN(C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1)C1CCCCC1 ZINC000011814697 518252866 /nfs/dbraw/zinc/25/28/66/518252866.db2.gz ZEBCXVSLYUWQGY-SFHVURJKSA-N 0 0 387.524 2.032 50 30 GEEARN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc3nnc(C)n3n2)cc1 ZINC000033271281 518328250 /nfs/dbraw/zinc/32/82/50/518328250.db2.gz UARPCYPGJZCYGJ-INIZCTEOSA-N 0 0 399.414 2.105 50 30 GEEARN C=C(C)CNC(=S)N(Cc1ccc(S(N)(=O)=O)cc1)CC(F)(F)F ZINC000007026870 518609327 /nfs/dbraw/zinc/60/93/27/518609327.db2.gz OBVSMFMFUQEMBR-UHFFFAOYSA-N 0 0 381.445 2.149 50 30 GEEARN C=CCN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)/C=C\c1ccccc1 ZINC000096514165 518758079 /nfs/dbraw/zinc/75/80/79/518758079.db2.gz IPJWNIWICIFRTI-OWBHPGMISA-N 0 0 399.472 2.213 50 30 GEEARN C=CCN(Cc1cccc(OC)c1)C(=O)CNS(=O)(=O)c1cccs1 ZINC000055226065 518784291 /nfs/dbraw/zinc/78/42/91/518784291.db2.gz FLRXTWARGLKOSR-UHFFFAOYSA-N 0 0 380.491 2.250 50 30 GEEARN C=CCN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000032916401 518803500 /nfs/dbraw/zinc/80/35/00/518803500.db2.gz RLPDCSSIBICZCW-GOSISDBHSA-N 0 0 397.456 2.081 50 30 GEEARN C=CCNC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O ZINC000003293850 518894315 /nfs/dbraw/zinc/89/43/15/518894315.db2.gz OXLWKYKXMVRMKO-UHFFFAOYSA-N 0 0 378.384 2.255 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1CC ZINC000009357856 518906716 /nfs/dbraw/zinc/90/67/16/518906716.db2.gz SPNBHXFWNIKFTL-UHFFFAOYSA-N 0 0 380.495 2.199 50 30 GEEARN C=CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)COCc2ccccc2)CC1 ZINC000036254709 518926448 /nfs/dbraw/zinc/92/64/48/518926448.db2.gz QKUCZUWFBARGLV-QFIPXVFZSA-N 0 0 399.535 2.208 50 30 GEEARN C=CCc1cc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc(OC)c1OC ZINC000017115307 519128439 /nfs/dbraw/zinc/12/84/39/519128439.db2.gz WUFVHILFJIEDTD-UHFFFAOYSA-N 0 0 387.436 2.332 50 30 GEEARN C=CCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100681359 519149759 /nfs/dbraw/zinc/14/97/59/519149759.db2.gz CCTRKQDIJHPILE-UHFFFAOYSA-N 0 0 399.454 2.287 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2ccc(OC)cc2)c(=O)c1=O ZINC000033272428 519264140 /nfs/dbraw/zinc/26/41/40/519264140.db2.gz QHIPUVAHKUMQLY-UHFFFAOYSA-N 0 0 393.443 2.064 50 30 GEEARN C=CCn1c2ccccc2nc1SCC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000008425063 519268115 /nfs/dbraw/zinc/26/81/15/519268115.db2.gz DMFBOXIUBJLUQN-QGZVFWFLSA-N 0 0 379.507 2.008 50 30 GEEARN CCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000100666428 519868955 /nfs/dbraw/zinc/86/89/55/519868955.db2.gz VWEZPPSOHGMIGC-UHFFFAOYSA-N 0 0 397.519 2.120 50 30 GEEARN CCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000002274006 520215511 /nfs/dbraw/zinc/21/55/11/520215511.db2.gz HTRTWBJHYUVCMS-MRXNPFEDSA-N 0 0 380.496 2.295 50 30 GEEARN CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000002328612 520716527 /nfs/dbraw/zinc/71/65/27/520716527.db2.gz YEZGSHXTNMGRGR-HNNXBMFYSA-N 0 0 395.463 2.282 50 30 GEEARN CCOc1cccc(/C=N\NS(=O)(=O)c2ccc(OC)c(OC)c2)c1O ZINC000032577581 521317963 /nfs/dbraw/zinc/31/79/63/521317963.db2.gz GPYUYCWKXKDDLI-WQRHYEAKSA-N 0 0 380.422 2.121 50 30 GEEARN CCCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004032250 521370435 /nfs/dbraw/zinc/37/04/35/521370435.db2.gz ZQNSJSRKEUPZBI-UUYOSTAYSA-N 0 0 384.440 2.068 50 30 GEEARN COc1cc(C=Nc2c[nH]c(=O)[nH]c2=O)ccc1OCCOc1ccccc1 ZINC000002298416 521998205 /nfs/dbraw/zinc/99/82/05/521998205.db2.gz VSTVCKYNQMDOMK-CIAFOILYSA-N 0 0 381.388 2.280 50 30 GEEARN CCn1nccc1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C ZINC000002733058 523706499 /nfs/dbraw/zinc/70/64/99/523706499.db2.gz ASZZFQRQLMHLAH-CAOOACKPSA-N 0 0 389.445 2.156 50 30 GEEARN CN(C(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)C1(C#N)CCC1 ZINC000095377685 523845270 /nfs/dbraw/zinc/84/52/70/523845270.db2.gz NYOUBJZDGXVEBL-ZDUSSCGKSA-N 0 0 379.258 2.453 50 30 GEEARN COc1ccc(CC(=O)ONC(=N)Cn2nc(C)c(Br)c2C)cc1 ZINC000036612074 523912816 /nfs/dbraw/zinc/91/28/16/523912816.db2.gz BDNHZNCPILCSKV-UHFFFAOYSA-N 0 0 395.257 2.329 50 30 GEEARN CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102895141 524033915 /nfs/dbraw/zinc/03/39/15/524033915.db2.gz HKYGRPJEHATEDB-SELCWUDQSA-N 0 0 385.416 2.273 50 30 GEEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000007017926 524222812 /nfs/dbraw/zinc/22/28/12/524222812.db2.gz XUZHSJDBSPYFJE-GOSISDBHSA-N 0 0 378.860 2.027 50 30 GEEARN COc1ccc(N2C[C@@H](C(=O)N3CCC(C#N)(N4CCCC4)CC3)CC2=O)cc1 ZINC000095464820 524440706 /nfs/dbraw/zinc/44/07/06/524440706.db2.gz SBIGECVLGOTBMR-KRWDZBQOSA-N 0 0 396.491 2.029 50 30 GEEARN Cc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@@H]2CCO)o1 ZINC000020204706 524457573 /nfs/dbraw/zinc/45/75/73/524457573.db2.gz HCSSJRHWUWVVEU-QFIPXVFZSA-N 0 0 382.504 2.391 50 30 GEEARN C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO ZINC000253532699 525355345 /nfs/dbraw/zinc/35/53/45/525355345.db2.gz ZCAYUOKEIPMTMF-BNWJHFICSA-N 0 0 376.493 2.028 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000005595845 525979676 /nfs/dbraw/zinc/97/96/76/525979676.db2.gz XFYQFZOTEGNNLD-WOOAAIBNSA-N 0 0 396.443 2.342 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000005342237 526387424 /nfs/dbraw/zinc/38/74/24/526387424.db2.gz SFOLKTHNRCWAAE-NMEHWMENSA-N 0 0 394.396 2.207 50 30 GEEARN N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NC[C@H]1CCCO1 ZINC000002973553 526479047 /nfs/dbraw/zinc/47/90/47/526479047.db2.gz GRHGRJOLKWAZIC-CQSZACIVSA-N 0 0 386.477 2.088 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1 ZINC000017248742 526824322 /nfs/dbraw/zinc/82/43/22/526824322.db2.gz BFQRWRIKJHNIEG-MRXNPFEDSA-N 0 0 375.352 2.006 50 30 GEEARN O=C(CSc1ccccn1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000005622481 527044610 /nfs/dbraw/zinc/04/46/10/527044610.db2.gz RNMKTUPTOCBKIG-UHFFFAOYSA-N 0 0 390.490 2.283 50 30 GEEARN O=C(CSc1n[nH]c(N=NC2CCCC2)n1)NCc1ccc2c(c1)OCO2 ZINC000020493981 527048890 /nfs/dbraw/zinc/04/88/90/527048890.db2.gz YRXPTMDWICMDMA-UHFFFAOYSA-N 0 0 388.453 2.284 50 30 GEEARN O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1N1CCOCC1 ZINC000034931648 527326717 /nfs/dbraw/zinc/32/67/17/527326717.db2.gz COFKOEQRYQCFGF-STZFKDTASA-N 0 0 399.476 2.430 50 30 GEEARN O[C@@H](CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1)CN1CCOCC1 ZINC000020223847 527657174 /nfs/dbraw/zinc/65/71/74/527657174.db2.gz ONBKQGRWQDGDHL-AVVUEXNVSA-N 0 0 387.263 2.378 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1cccc(F)c1)c1cccc(F)c1 ZINC000046134761 570213042 /nfs/dbraw/zinc/21/30/42/570213042.db2.gz CZROUGRDZAIWTP-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccccc2[N+](=O)[O-])cc1 ZINC000008554578 570221713 /nfs/dbraw/zinc/22/17/13/570221713.db2.gz FGLHPUCRHPSRAR-UHFFFAOYSA-N 0 0 391.405 2.077 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1 ZINC000001131801 570245864 /nfs/dbraw/zinc/24/58/64/570245864.db2.gz RQWJZWPYQVGTBU-LJQANCHMSA-N 0 0 397.431 2.422 50 30 GEEARN CC(C)c1nnc(NC(=O)CNC(=O)N2CCN(c3ccccn3)CC2)s1 ZINC000049550009 570269842 /nfs/dbraw/zinc/26/98/42/570269842.db2.gz WAQCVAWWLQQNTR-UHFFFAOYSA-N 0 0 389.485 2.176 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2nc3ccccc3o2)CC1 ZINC000020685168 570280881 /nfs/dbraw/zinc/28/08/81/570280881.db2.gz IDMHBTYLPZCQER-UHFFFAOYSA-N 0 0 382.445 2.206 50 30 GEEARN CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000084734947 570305104 /nfs/dbraw/zinc/30/51/04/570305104.db2.gz RQNUXOMTIWKOQQ-LJQANCHMSA-N 0 0 388.855 2.450 50 30 GEEARN Cc1cccc(OCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000023823153 570333331 /nfs/dbraw/zinc/33/33/31/570333331.db2.gz ZMUCOZDXOCKBEP-UHFFFAOYSA-N 0 0 385.489 2.252 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@H]1COc2ccccc2C1 ZINC000035349173 570343422 /nfs/dbraw/zinc/34/34/22/570343422.db2.gz XLJWPCUTFMLFCT-OAHLLOKOSA-N 0 0 399.472 2.347 50 30 GEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1 ZINC000004166240 570360487 /nfs/dbraw/zinc/36/04/87/570360487.db2.gz NBSQDKVIDUQDLY-QFIPXVFZSA-N 0 0 394.427 2.228 50 30 GEEARN C=C(C)Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004806393 570406336 /nfs/dbraw/zinc/40/63/36/570406336.db2.gz UYROPNNWOYFZLO-AWQFTUOYSA-N 0 0 386.843 2.109 50 30 GEEARN COc1cc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000004804170 570406356 /nfs/dbraw/zinc/40/63/56/570406356.db2.gz FXKQOZCQLHMNOW-UHFFFAOYSA-N 0 0 375.337 2.098 50 30 GEEARN CCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000004857815 570413011 /nfs/dbraw/zinc/41/30/11/570413011.db2.gz HTRTWBJHYUVCMS-INIZCTEOSA-N 0 0 380.496 2.295 50 30 GEEARN CC(=O)N/C(=C/c1ccccc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000104371193 570420829 /nfs/dbraw/zinc/42/08/29/570420829.db2.gz IFHYCNQWRHREMW-COYFKBPASA-N 0 0 383.448 2.438 50 30 GEEARN Cc1cccn2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12 ZINC000006589102 570485840 /nfs/dbraw/zinc/48/58/40/570485840.db2.gz GXMSCMCOBYDFIK-UHFFFAOYSA-N 0 0 395.488 2.021 50 30 GEEARN C=CCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 ZINC000002959739 570539060 /nfs/dbraw/zinc/53/90/60/570539060.db2.gz YTTZXXZLMDROMY-UHFFFAOYSA-N 0 0 390.461 2.201 50 30 GEEARN C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000097492625 570542843 /nfs/dbraw/zinc/54/28/43/570542843.db2.gz ZCAYUOKEIPMTMF-FUFXRNRPSA-N 0 0 376.493 2.028 50 30 GEEARN CNC(=O)NC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1 ZINC000005309653 570551309 /nfs/dbraw/zinc/55/13/09/570551309.db2.gz BYBLHWFNJBEQMP-UHFFFAOYSA-N 0 0 383.429 2.463 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000005377137 570569846 /nfs/dbraw/zinc/56/98/46/570569846.db2.gz WEKXTEOULOHBDB-BNIZFGOISA-N 0 0 395.550 2.463 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@@H](O)COCC ZINC000169677087 570597333 /nfs/dbraw/zinc/59/73/33/570597333.db2.gz SOHQLOMVALTJQI-UONOGXRCSA-N 0 0 391.537 2.495 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCN(c3nc4cccnc4s3)CC2)c1 ZINC000064955406 570610499 /nfs/dbraw/zinc/61/04/99/570610499.db2.gz XCZTVMQPWYJKOO-UHFFFAOYSA-N 0 0 385.474 2.074 50 30 GEEARN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCn2ccnc2)cc1OC ZINC000039943324 570654372 /nfs/dbraw/zinc/65/43/72/570654372.db2.gz XXUCTVWVPGWUTN-GOSISDBHSA-N 0 0 385.420 2.275 50 30 GEEARN Cc1nc(-c2c3n(c(=O)n(Cc4ccc(C#N)cc4)c2=O)CCCCC3)no1 ZINC000169764013 570670612 /nfs/dbraw/zinc/67/06/12/570670612.db2.gz OJBXDESYKGAWCO-UHFFFAOYSA-N 0 0 377.404 2.015 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000012425474 570674089 /nfs/dbraw/zinc/67/40/89/570674089.db2.gz OPIJTTJYUJBJJW-ODYMNIRHSA-N 0 0 389.477 2.476 50 30 GEEARN C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccncc1 ZINC000006907698 570698650 /nfs/dbraw/zinc/69/86/50/570698650.db2.gz FLSVINPCKGSRPQ-UHFFFAOYSA-N 0 0 386.481 2.387 50 30 GEEARN COc1cc2c(cc1OC)C(=NNC(C)=C1C(=O)C=C(C)OC1=O)NC(C)(C)C2 ZINC000105926638 570700177 /nfs/dbraw/zinc/70/01/77/570700177.db2.gz LDADVMGRXKMMDL-BYWZACNXSA-N 0 0 399.447 2.397 50 30 GEEARN COC(=O)[C@@H](CCSC)NCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000034858956 570803624 /nfs/dbraw/zinc/80/36/24/570803624.db2.gz GRZFPEOXGGTYKS-CYBMUJFWSA-N 0 0 381.523 2.321 50 30 GEEARN COc1ccc(NC(=O)CSc2nc(N)nc(SC)c2C#N)cc1OC ZINC000004652842 570805709 /nfs/dbraw/zinc/80/57/09/570805709.db2.gz PXGQOPLILXWYRP-UHFFFAOYSA-N 0 0 391.478 2.400 50 30 GEEARN CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000004514284 570827570 /nfs/dbraw/zinc/82/75/70/570827570.db2.gz UKEFGCVUPLKXTH-HXUWFJFHSA-N 0 0 380.379 2.493 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cnc2ccccc21 ZINC000012549377 570851732 /nfs/dbraw/zinc/85/17/32/570851732.db2.gz PBXXCEDAZVZZFW-UHFFFAOYSA-N 0 0 377.448 2.352 50 30 GEEARN CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000102680466 570858116 /nfs/dbraw/zinc/85/81/16/570858116.db2.gz USWPCAYORGDOIJ-SVQNHAPJSA-N 0 0 396.534 2.277 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000104203396 570897980 /nfs/dbraw/zinc/89/79/80/570897980.db2.gz WMOCGYWVXKSCMZ-HVESIFNPSA-N 0 0 387.388 2.365 50 30 GEEARN Cc1c(N=Cc2ccc3c(c2)n(C)c(=O)n3C)c(=O)n(-c2ccccc2)n1C ZINC000250862499 570902858 /nfs/dbraw/zinc/90/28/58/570902858.db2.gz WZNTYWYCLKMERJ-UHFFFAOYSA-N 0 0 375.432 2.425 50 30 GEEARN N#Cc1c(F)cccc1N1CCN(Cn2ncc(Cl)c(Cl)c2=O)CC1 ZINC000032923238 570934770 /nfs/dbraw/zinc/93/47/70/570934770.db2.gz DWMOWPCWJHQURL-UHFFFAOYSA-N 0 0 382.226 2.341 50 30 GEEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(OC(C)C)c(Cl)c2)C1=O ZINC000058195185 570984111 /nfs/dbraw/zinc/98/41/11/570984111.db2.gz JJTTVZTYZSDINT-UHFFFAOYSA-N 0 0 379.800 2.043 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2 ZINC000044973959 570984832 /nfs/dbraw/zinc/98/48/32/570984832.db2.gz JLSGJSIMVLFLJC-OAHLLOKOSA-N 0 0 395.415 2.003 50 30 GEEARN CCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000007724671 571022768 /nfs/dbraw/zinc/02/27/68/571022768.db2.gz ZAVRBUHMNJSURR-UHFFFAOYSA-N 0 0 383.452 2.093 50 30 GEEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)OC)C(F)(F)F ZINC000059826720 642832028 /nfs/dbraw/zinc/83/20/28/642832028.db2.gz SACRJWFSJJWREG-LURJTMIESA-N 0 0 384.122 2.441 50 30 GEEARN O=S1(=O)O[C@H]([C@H](O)C(Cl)(Cl)Cl)[C@@H](C(Cl)(Cl)Cl)O1 ZINC000101356977 643105158 /nfs/dbraw/zinc/10/51/58/643105158.db2.gz MUAVTNHZBZQHSZ-LAMMAJBHSA-N 0 0 388.867 2.117 50 30 GEEARN N#Cc1nccnc1N1CCC(CNC(=O)c2cc3ccccc3oc2=O)CC1 ZINC000206603011 231029447 /nfs/dbraw/zinc/02/94/47/231029447.db2.gz LLIOJYZPIOFGGA-UHFFFAOYSA-N 0 0 389.415 2.101 50 30 GEEARN O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccn1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200796 210216860 /nfs/dbraw/zinc/21/68/60/210216860.db2.gz YPBPOFHDUHOTJG-QFYYESIMSA-N 0 0 376.372 2.009 50 30 GEEARN CO/N=C/NC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1 ZINC000018130657 210214276 /nfs/dbraw/zinc/21/42/76/210214276.db2.gz NQOANFHWAGWBBY-QMMMGPOBSA-N 0 0 379.726 2.017 50 30 GEEARN Cc1ccc(-n2c3nc4c(C)cccn4c(=O)c3cc(C#N)c2=O)cc1[N+](=O)[O-] ZINC000016742014 210195166 /nfs/dbraw/zinc/19/51/66/210195166.db2.gz FBQPRNHYSHQOJT-UHFFFAOYSA-N 0 0 387.355 2.395 50 30 GEEARN COc1ccc(C(C)=O)cc1CC(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000014112489 210103395 /nfs/dbraw/zinc/10/33/95/210103395.db2.gz QRUITNUMQFOLGU-UHFFFAOYSA-N 0 0 378.432 2.056 50 30 GEEARN N#Cc1ccc(N2CCC(C(=O)NC[C@H]3COc4ccccc4O3)CC2)nc1 ZINC000012974144 210038367 /nfs/dbraw/zinc/03/83/67/210038367.db2.gz HQNAQNXTRMZWSP-KRWDZBQOSA-N 0 0 378.432 2.126 50 30 GEEARN Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000012980976 210040621 /nfs/dbraw/zinc/04/06/21/210040621.db2.gz IWZIPJLPNNUSHR-UHFFFAOYSA-N 0 0 378.388 2.442 50 30 GEEARN Cc1ccc(C(=O)C2=C3NCCN3C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 ZINC000012759213 210002975 /nfs/dbraw/zinc/00/29/75/210002975.db2.gz YXYQCVDNVNVXEA-KRWDZBQOSA-N 0 0 375.428 2.480 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000005225760 531518109 /nfs/dbraw/zinc/51/81/09/531518109.db2.gz DPVSWUOKBXEBRG-PNZORISLSA-N 0 0 389.296 2.070 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)c1cc2cc(Br)ccc2oc1=O ZINC000007813577 531542691 /nfs/dbraw/zinc/54/26/91/531542691.db2.gz IVQROPJXBGFQGT-UHFFFAOYSA-N 0 0 393.193 2.084 50 30 GEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000008945074 531546666 /nfs/dbraw/zinc/54/66/66/531546666.db2.gz OWTSARSQLAAJQQ-UHFFFAOYSA-N 0 0 397.909 2.414 50 30 GEEARN N#Cc1ccccc1/C=C/C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008921835 209804946 /nfs/dbraw/zinc/80/49/46/209804946.db2.gz TYFWEPGBOZTAAE-BJMVGYQFSA-N 0 0 399.447 2.244 50 30 GEEARN CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(Br)cc1 ZINC000001438271 209327962 /nfs/dbraw/zinc/32/79/62/209327962.db2.gz VJXMAJFPWGBLMJ-AWEZNQCLSA-N 0 0 382.210 2.297 50 30 GEEARN COc1ccc(CCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1OC ZINC000000957906 209283637 /nfs/dbraw/zinc/28/36/37/209283637.db2.gz QFVGTBIDUDELHE-UHFFFAOYSA-N 0 0 378.432 2.335 50 30 GEEARN CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1 ZINC000000826975 209270808 /nfs/dbraw/zinc/27/08/08/209270808.db2.gz VDRZANDQXVHSRF-ROUUACIJSA-N 0 0 382.420 2.120 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@](O)(c1ccsc1)c1ccco1 ZINC000244983760 209215583 /nfs/dbraw/zinc/21/55/83/209215583.db2.gz IQCBMRYDWTWTEE-IBGZPJMESA-N 0 0 381.413 2.204 50 30 GEEARN C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC(C)(C)OC3 ZINC000000752727 209166796 /nfs/dbraw/zinc/16/67/96/209166796.db2.gz UPJOMFBPUFISIF-UHFFFAOYSA-N 0 0 379.507 2.463 50 30 GEEARN C=CCn1c(SCC(=O)OCC)nc2nc3c(cc2c1=O)COC(C)(C)C3 ZINC000002299168 209169208 /nfs/dbraw/zinc/16/92/08/209169208.db2.gz CCGOVLGMDZGLCX-UHFFFAOYSA-N 0 0 389.477 2.484 50 30 GEEARN CC#CC(=O)N1CCC(n2nccc2NC(=O)[C@H](OC)c2ccccc2)CC1 ZINC000012716996 209164035 /nfs/dbraw/zinc/16/40/35/209164035.db2.gz LQVRDUSPTQEWBF-HXUWFJFHSA-N 0 0 380.448 2.396 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(Cl)c2)n(C)c1=O ZINC000008724917 209161976 /nfs/dbraw/zinc/16/19/76/209161976.db2.gz ZHWOTXVFSARKNZ-UHFFFAOYSA-N 0 0 398.854 2.132 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@@]2(C1)CCCN(CCCc1ccccc1)C2=O ZINC000012093917 209161031 /nfs/dbraw/zinc/16/10/31/209161031.db2.gz RMXLZLAHQWZRMA-HXUWFJFHSA-N 0 0 376.522 2.450 50 30 GEEARN CN(Cc1ccc(F)c(F)c1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1 ZINC000032760784 211942905 /nfs/dbraw/zinc/94/29/05/211942905.db2.gz MWCMBQMPUUOSNO-UHFFFAOYSA-N 0 0 393.415 2.116 50 30 GEEARN C=CCNc1nnc(SCC(=O)NCC(=O)Nc2ccc(F)cc2)s1 ZINC000005785750 209143515 /nfs/dbraw/zinc/14/35/15/209143515.db2.gz PJHMJTLOXZXIRI-UHFFFAOYSA-N 0 0 381.458 2.122 50 30 GEEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1 ZINC000005302657 211566315 /nfs/dbraw/zinc/56/63/15/211566315.db2.gz YDUZXWHRARSSFP-MPOGACDISA-N 0 0 382.507 2.058 50 30 GEEARN N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1 ZINC000005689075 211570098 /nfs/dbraw/zinc/57/00/98/211570098.db2.gz RGCCRMZCHVKPNM-UHFFFAOYSA-N 0 0 375.475 2.266 50 30 GEEARN CC(C)(C)c1cc(NC(=O)CN2CCN(c3oc(C4CC4)nc3C#N)CC2)on1 ZINC000096689437 211345925 /nfs/dbraw/zinc/34/59/25/211345925.db2.gz XDUNONRBJWSAFH-UHFFFAOYSA-N 0 0 398.467 2.470 50 30 GEEARN CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH+]1CCN(Cc3ccccc3C#N)CC1)C2 ZINC000067973793 211031369 /nfs/dbraw/zinc/03/13/69/211031369.db2.gz JTGDPQCDEFUAQC-SFHVURJKSA-N 0 0 393.491 2.148 50 30 GEEARN CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)CC1 ZINC000058195150 210911338 /nfs/dbraw/zinc/91/13/38/210911338.db2.gz REGDAKXHRGDZMI-QGZVFWFLSA-N 0 0 375.494 2.217 50 30 GEEARN C=CCNC(=O)NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl ZINC000003325537 210796578 /nfs/dbraw/zinc/79/65/78/210796578.db2.gz KSVOEKLBOSDKGA-SECBINFHSA-N 0 0 375.208 2.316 50 30 GEEARN CCOC(=O)CC[C@](C#N)(c1cc(OC)c(OC)c(OC)c1)N1CCOCC1 ZINC000020412986 210330326 /nfs/dbraw/zinc/33/03/26/210330326.db2.gz FZLNFHHXMLWQBL-FQEVSTJZSA-N 0 0 392.452 2.107 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN21 ZINC000020440284 210334551 /nfs/dbraw/zinc/33/45/51/210334551.db2.gz WPODMFNWOAQUAS-SEVLPDGMSA-N 0 0 399.406 2.497 50 30 aggregator GEEARN COc1cccc(CNC(=O)c2sc3nc(N)c(C#N)cc3c2N)c1OC ZINC000020029205 210312044 /nfs/dbraw/zinc/31/20/44/210312044.db2.gz FMUPDKDPSJFVIU-UHFFFAOYSA-N 0 0 383.433 2.280 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cc(C)ccc2C)n(C)c1=O ZINC000008725121 221052435 /nfs/dbraw/zinc/05/24/35/221052435.db2.gz JFJAHAZLYOZORG-UHFFFAOYSA-N 0 0 392.463 2.096 50 30 GEEARN N#Cc1cnc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c(Cl)c1 ZINC000060372228 136155779 /nfs/dbraw/zinc/15/57/79/136155779.db2.gz XQLLUSFLTUCGLB-UHFFFAOYSA-N 0 0 380.839 2.165 50 30 GEEARN COc1cccc(CN2CCN(c3ccnc(OC)c3C#N)C[C@@H]2CCO)c1 ZINC000072434412 136170300 /nfs/dbraw/zinc/17/03/00/136170300.db2.gz MHQARMPDABPQMI-KRWDZBQOSA-N 0 0 382.464 2.044 50 30 GEEARN N#Cc1ccccc1N1CCN(CCC(=O)NCc2ccccc2F)CC1=O ZINC000091736645 136176982 /nfs/dbraw/zinc/17/69/82/136176982.db2.gz ZKWBLOZCCMHGES-UHFFFAOYSA-N 0 0 380.423 2.052 50 30 GEEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1 ZINC000004812197 136194070 /nfs/dbraw/zinc/19/40/70/136194070.db2.gz DTBZKPPLQHXOLR-BZUAXINKSA-N 0 0 381.480 2.482 50 30 GEEARN C#CCN(C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1)C1CCCCC1 ZINC000011814694 518252617 /nfs/dbraw/zinc/25/26/17/518252617.db2.gz ZEBCXVSLYUWQGY-GOSISDBHSA-N 0 0 387.524 2.032 50 30 GEEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)C[C@@H]2CCCO2)n1CC(C)C ZINC000019792594 518258805 /nfs/dbraw/zinc/25/88/05/518258805.db2.gz IEYZXZXIKJDSRY-SFHVURJKSA-N 0 0 379.526 2.113 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(F)cc1Cl ZINC000055358369 518764556 /nfs/dbraw/zinc/76/45/56/518764556.db2.gz ONRMTLQJINLVSB-KRWDZBQOSA-N 0 0 379.863 2.370 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@H](O)COC(C)C ZINC000036159216 518800837 /nfs/dbraw/zinc/80/08/37/518800837.db2.gz WRQGZTMXOITHFL-ZDUSSCGKSA-N 0 0 377.510 2.247 50 30 GEEARN C=CCN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1 ZINC000055069654 518864627 /nfs/dbraw/zinc/86/46/27/518864627.db2.gz HLZAAZFKWPBWBK-UHFFFAOYSA-N 0 0 377.238 2.499 50 30 GEEARN C=CCNC(=O)N1CCN([C@@H](C(=O)N2CCCC[C@@H]2C)C2CCCC2)CC1 ZINC000036310801 518904462 /nfs/dbraw/zinc/90/44/62/518904462.db2.gz GAZFECPSAQCEID-PKOBYXMFSA-N 0 0 376.545 2.459 50 30 GEEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2ccc(C)cc2)c1=N ZINC000100631376 518932096 /nfs/dbraw/zinc/93/20/96/518932096.db2.gz LTXAGHVMMFYALQ-UHFFFAOYSA-N 0 0 399.454 2.401 50 30 GEEARN C=CCn1c(=N)c(C(=O)NCc2ccccc2)cc2c1nc1ccccn1c2=O ZINC000100627473 519152676 /nfs/dbraw/zinc/15/26/76/519152676.db2.gz XYMHBQLWNDHATA-UHFFFAOYSA-N 0 0 385.427 2.245 50 30 GEEARN C=CCn1c(C)cc(C(=O)CSc2[nH]c(=O)nc(C)c2C(=O)OC)c1C ZINC000032747189 519170778 /nfs/dbraw/zinc/17/07/78/519170778.db2.gz ZEEJFLBDFNOEMO-UHFFFAOYSA-N 0 0 375.450 2.444 50 30 GEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)c1ccc(F)cc1 ZINC000012851193 519181046 /nfs/dbraw/zinc/18/10/46/519181046.db2.gz IHZJZYQIMMIQSS-UHFFFAOYSA-N 0 0 376.457 2.410 50 30 GEEARN C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000013739508 519231745 /nfs/dbraw/zinc/23/17/45/519231745.db2.gz NVNSTVRCLXEAND-UHFFFAOYSA-N 0 0 390.852 2.238 50 30 GEEARN C=CCn1cnc2c1c(=O)n(C[C@H]1CCCO1)c(=O)n2-c1c(C)cccc1C ZINC000034692686 519284655 /nfs/dbraw/zinc/28/46/55/519284655.db2.gz KKXQZNFVVXSPAG-MRXNPFEDSA-N 0 0 380.448 2.331 50 30 GEEARN C=CCn1cnn(CN2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=S ZINC000026639960 519284964 /nfs/dbraw/zinc/28/49/64/519284964.db2.gz FOZDFAXWENJGMS-UHFFFAOYSA-N 0 0 393.538 2.261 50 30 GEEARN CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000013362436 519366390 /nfs/dbraw/zinc/36/63/90/519366390.db2.gz POQKIJMWGOGGMA-CXAGYDPISA-N 0 0 390.402 2.334 50 30 GEEARN CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(CCC#N)CC3)c2c1 ZINC000036357903 519524819 /nfs/dbraw/zinc/52/48/19/519524819.db2.gz IFWPALRFOKYRSC-IBGZPJMESA-N 0 0 397.479 2.419 50 30 GEEARN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(CCC#N)CC1 ZINC000036365787 519524870 /nfs/dbraw/zinc/52/48/70/519524870.db2.gz DCPBLKMFDCRACX-IBGZPJMESA-N 0 0 397.479 2.419 50 30 GEEARN CCCNC(=O)C1=Nc2nnnn2[C@@H](c2ccccc2)C1C(=O)c1ccccc1 ZINC000020720882 519866286 /nfs/dbraw/zinc/86/62/86/519866286.db2.gz CQDIERLMWDFLIC-SFHVURJKSA-N 0 0 388.431 2.351 50 30 GEEARN CCOC(=O)c1ccc(N2CC[C@@H](CN=Nc3ncnc(N)c3[N+](=O)[O-])C2)cc1 ZINC000026802623 521486990 /nfs/dbraw/zinc/48/69/90/521486990.db2.gz SIFCJCAGTQODNJ-AMLNBPPMSA-N 0 0 399.411 2.068 50 30 GEEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)CN3CSCC3=O)c2)c1 ZINC000024929490 522190733 /nfs/dbraw/zinc/19/07/33/522190733.db2.gz HSXPZFWKWJQQGZ-UHFFFAOYSA-N 0 0 394.452 2.344 50 30 GEEARN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000006728406 522919755 /nfs/dbraw/zinc/91/97/55/522919755.db2.gz OWHAUMRQGKDHIG-KZULUSFZSA-N 0 0 383.400 2.360 50 30 GEEARN COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000032575540 523180309 /nfs/dbraw/zinc/18/03/09/523180309.db2.gz SAWDMTPPLOPSBB-NDENLUEZSA-N 0 0 386.433 2.406 50 30 GEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(O)c(OC)c1 ZINC000103867854 523275347 /nfs/dbraw/zinc/27/53/47/523275347.db2.gz ZNIOYZYOYNTXDT-GROYHEBESA-N 0 0 387.388 2.452 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000103961900 523790942 /nfs/dbraw/zinc/79/09/42/523790942.db2.gz IKQABJIFVZRXKK-GHNGSUTGSA-N 0 0 383.400 2.469 50 30 GEEARN COc1ccc2[nH]cc(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3CCO)c2c1 ZINC000032056355 525485095 /nfs/dbraw/zinc/48/50/95/525485095.db2.gz HXUZJVYFDJLLQJ-ZDLGFXPLSA-N 0 0 398.440 2.397 50 30 GEEARN COc1cccc(CNC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1 ZINC000005812880 525973146 /nfs/dbraw/zinc/97/31/46/525973146.db2.gz NZNOOHUEZNVXID-UHFFFAOYSA-N 0 0 381.388 2.021 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102888490 525983005 /nfs/dbraw/zinc/98/30/05/525983005.db2.gz ZJEKFBFRJZKWMG-HVESIFNPSA-N 0 0 387.457 2.487 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000005342234 526387521 /nfs/dbraw/zinc/38/75/21/526387521.db2.gz SFOLKTHNRCWAAE-UXXLYEAISA-N 0 0 394.396 2.207 50 30 GEEARN N#CCCN(C(=O)CCC(=O)N[C@@H]1CCO[C@]2(CCOC2)C1)c1ccccc1 ZINC000095457950 526447268 /nfs/dbraw/zinc/44/72/68/526447268.db2.gz ZXCPZELCTOIEEJ-DYESRHJHSA-N 0 0 385.464 2.168 50 30 GEEARN C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1N ZINC000025446788 526691945 /nfs/dbraw/zinc/69/19/45/526691945.db2.gz RCGNSFDATIBAFB-UHFFFAOYSA-N 0 0 381.527 2.358 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1 ZINC000009328599 526834258 /nfs/dbraw/zinc/83/42/58/526834258.db2.gz AOPHYELNPJEHSH-CQSZACIVSA-N 0 0 379.459 2.397 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000019883531 526834394 /nfs/dbraw/zinc/83/43/94/526834394.db2.gz YGUZVSJAISQCMM-MRXNPFEDSA-N 0 0 388.445 2.252 50 30 GEEARN O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000055183033 527326259 /nfs/dbraw/zinc/32/62/59/527326259.db2.gz PLZMUNGGLHLHHW-YDZHTSKRSA-N 0 0 391.435 2.391 50 30 GEEARN O=C(COc1ccc2ccc(=O)oc2c1)Nc1ncn(Cc2ccccn2)n1 ZINC000058134516 527488225 /nfs/dbraw/zinc/48/82/25/527488225.db2.gz QQGZXDOJDPMDHF-UHFFFAOYSA-N 0 0 377.360 2.495 50 30 GEEARN COc1nccc(N2CCC3(CCC(=O)N(CCc4c[nH]cn4)C3)CC2)c1C#N ZINC000091562977 537145386 /nfs/dbraw/zinc/14/53/86/537145386.db2.gz CNKDSHPUEGVDCW-UHFFFAOYSA-N 0 0 394.479 2.137 50 30 GEEARN COc1nccc(N2CCN(Cc3ccc(F)c(F)c3)[C@H](CCO)C2)c1C#N ZINC000072463678 537145609 /nfs/dbraw/zinc/14/56/09/537145609.db2.gz WQENDJPDWGZVAU-OAHLLOKOSA-N 0 0 388.418 2.313 50 30 GEEARN Cc1ccc(S(=O)(=O)NC2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000046145016 570213442 /nfs/dbraw/zinc/21/34/42/570213442.db2.gz WTFCSUMJTQCPFN-UHFFFAOYSA-N 0 0 383.473 2.450 50 30 GEEARN CC(=O)NC1(C(N)=NOCC(=O)N[C@H]2CCCc3ccccc32)CCCCC1 ZINC000048229738 570223418 /nfs/dbraw/zinc/22/34/18/570223418.db2.gz RYBVYORCOCOQQM-SFHVURJKSA-N 0 0 386.496 2.308 50 30 GEEARN C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(Cc2ccccc2OC)C1 ZINC000011699201 570233761 /nfs/dbraw/zinc/23/37/61/570233761.db2.gz FSZCEPCABUDGHP-SFHVURJKSA-N 0 0 386.492 2.433 50 30 GEEARN COc1cccc(C(=O)CSc2nnc(N=NC(C)c3ccncc3)n2N)c1 ZINC000020159972 570245103 /nfs/dbraw/zinc/24/51/03/570245103.db2.gz OJGVJHSNHBIWTD-CIAFOILYSA-N 0 0 397.464 2.207 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000005290179 570252649 /nfs/dbraw/zinc/25/26/49/570252649.db2.gz OPIJTTJYUJBJJW-IOHHAYIISA-N 0 0 389.477 2.476 50 30 GEEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000020599985 570283427 /nfs/dbraw/zinc/28/34/27/570283427.db2.gz WCXBALASCBKXCF-SFHVURJKSA-N 0 0 379.526 2.420 50 30 GEEARN N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)CCOc3ccccc3)C2)c1 ZINC000575613362 570338974 /nfs/dbraw/zinc/33/89/74/570338974.db2.gz QAXGTOGPQUGQMN-GOSISDBHSA-N 0 0 387.461 2.205 50 30 GEEARN COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004889381 570356649 /nfs/dbraw/zinc/35/66/49/570356649.db2.gz YFOAOCKUMBFALW-QLFBSQMISA-N 0 0 384.436 2.040 50 30 GEEARN NC(=O)c1ccccc1OCC#CCNS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000090744003 570414583 /nfs/dbraw/zinc/41/45/83/570414583.db2.gz DTGWSVVRSREMTJ-UHFFFAOYSA-N 0 0 398.484 2.025 50 30 GEEARN Cc1nn(-c2ccc([N+](=O)[O-])cc2)cc1/C=N/NS(=O)(=O)c1ccccc1 ZINC000005044459 570425515 /nfs/dbraw/zinc/42/55/15/570425515.db2.gz NWBWNJBBFNNVHV-WOJGMQOQSA-N 0 0 385.405 2.401 50 30 GEEARN COc1ccc([C@@H]2NC3=C(CCC3)[C@]3(C#N)C(OC)(OC)NC(=N)[C@]23C#N)cc1 ZINC000239377475 570429507 /nfs/dbraw/zinc/42/95/07/570429507.db2.gz NZFBQAOSXCDGTK-IHPCNDPISA-N 0 0 393.447 2.115 50 30 GEEARN COc1ccc(OCCN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1 ZINC000011906255 570445811 /nfs/dbraw/zinc/44/58/11/570445811.db2.gz UDWKBFFCRPYYBD-UHFFFAOYSA-N 0 0 378.432 2.173 50 30 GEEARN C=CCNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 ZINC000002962274 570527000 /nfs/dbraw/zinc/52/70/00/570527000.db2.gz QLKKGZIKMNPBIR-UHFFFAOYSA-N 0 0 390.461 2.201 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000005289383 570549703 /nfs/dbraw/zinc/54/97/03/570549703.db2.gz YBXUGUFMDTXVKC-KBXCAEBGSA-N 0 0 375.450 2.087 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005302566 570550229 /nfs/dbraw/zinc/55/02/29/570550229.db2.gz TVQWRDBNLYKNQK-XMFPMMMJSA-N 0 0 396.534 2.338 50 30 GEEARN CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005377197 570569750 /nfs/dbraw/zinc/56/97/50/570569750.db2.gz VKHCPXLICIZALZ-QCKMOMRKSA-N 0 0 382.507 2.343 50 30 GEEARN Cc1ccc(Cc2nnc(CCNS(=O)(=O)c3cccc(C#N)c3)[nH]2)cc1 ZINC000064969682 570620138 /nfs/dbraw/zinc/62/01/38/570620138.db2.gz LXTYJWARSFPZKC-UHFFFAOYSA-N 0 0 381.461 2.097 50 30 GEEARN N#Cc1cccc(C(=O)N2CC[C@@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)c1 ZINC000169778202 570687329 /nfs/dbraw/zinc/68/73/29/570687329.db2.gz YOEPJZPMVFLJFV-OAHLLOKOSA-N 0 0 375.392 2.164 50 30 GEEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c1 ZINC000032628642 570710278 /nfs/dbraw/zinc/71/02/78/570710278.db2.gz SXTGGZGHFMFGRN-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN CCc1nnsc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N ZINC000025163416 570737035 /nfs/dbraw/zinc/73/70/35/570737035.db2.gz AXUWATDWTMSGLH-UHFFFAOYSA-N 0 0 399.455 2.242 50 30 GEEARN Cc1oc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)c(C#N)c1C ZINC000036646722 570782361 /nfs/dbraw/zinc/78/23/61/570782361.db2.gz SFQOLCSUBOHODT-UHFFFAOYSA-N 0 0 382.464 2.403 50 30 GEEARN CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000032754725 570797373 /nfs/dbraw/zinc/79/73/73/570797373.db2.gz BSRPLPJAPWKFDX-INIZCTEOSA-N 0 0 385.468 2.001 50 30 GEEARN C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101224964 570816632 /nfs/dbraw/zinc/81/66/32/570816632.db2.gz LTAGUYOTAQUQDI-SMXHQDLGSA-N 0 0 378.519 2.292 50 30 GEEARN C=CCN1/C(=N\C(=O)CCCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101224961 570816735 /nfs/dbraw/zinc/81/67/35/570816735.db2.gz LTAGUYOTAQUQDI-WMEZAZGNSA-N 0 0 378.519 2.292 50 30 GEEARN COc1ccc(OCC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000065562948 570830810 /nfs/dbraw/zinc/83/08/10/570830810.db2.gz MLKDPNMDMIPHJQ-GOSISDBHSA-N 0 0 397.456 2.486 50 30 GEEARN N#Cc1ccc(F)c(COC(=O)c2cc(S(=O)(=O)N3CCCC3)c[nH]2)c1 ZINC000032860333 570860513 /nfs/dbraw/zinc/86/05/13/570860513.db2.gz DPNWRRPFRMIOER-UHFFFAOYSA-N 0 0 377.397 2.167 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)NCCCc2ccccc2)c(=O)c1=O ZINC000033268681 570892973 /nfs/dbraw/zinc/89/29/73/570892973.db2.gz SEEZEDWKPZWUBM-UHFFFAOYSA-N 0 0 377.444 2.098 50 30 GEEARN CC1(C)NC(=O)N(CCCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1=O ZINC000032900399 570894586 /nfs/dbraw/zinc/89/45/86/570894586.db2.gz AQEBTJJZGNMYKZ-UHFFFAOYSA-N 0 0 395.381 2.284 50 30 GEEARN Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)C(C)C ZINC000015338975 570898471 /nfs/dbraw/zinc/89/84/71/570898471.db2.gz VBQXSZXUZKSIFS-RXVVDRJESA-N 0 0 387.480 2.347 50 30 GEEARN Cc1nc(COc2ccccc2C(=O)NCCNc2ncccc2C#N)no1 ZINC000032932392 570944922 /nfs/dbraw/zinc/94/49/22/570944922.db2.gz GIWYCQOGBATIKU-UHFFFAOYSA-N 0 0 378.392 2.066 50 30 GEEARN N#Cc1cccnc1NCCNC(=O)COc1ccc(Br)cc1 ZINC000047252926 570950141 /nfs/dbraw/zinc/95/01/41/570950141.db2.gz NAWRJJMKWMYASE-UHFFFAOYSA-N 0 0 375.226 2.323 50 30 GEEARN Cc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=Cc2ccc(O)c(O)c2)C1=O ZINC000252594062 571002752 /nfs/dbraw/zinc/00/27/52/571002752.db2.gz BOYBVJUHNKREKR-MRXNPFEDSA-N 0 0 398.444 2.330 50 30 GEEARN CN(C)c1ccc(C=NN(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1 ZINC000252624071 571037209 /nfs/dbraw/zinc/03/72/09/571037209.db2.gz PFLJNYVYAMWVKE-UHFFFAOYSA-N 0 0 381.461 2.451 50 30 GEEARN O=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1 ZINC000252624350 571037658 /nfs/dbraw/zinc/03/76/58/571037658.db2.gz PLZMUNGGLHLHHW-UHFFFAOYSA-N 0 0 391.435 2.391 50 30 GEEARN CC(=O)N1CCc2c(C#N)c(NC(=O)[C@H]3COc4ccccc4O3)sc2C1 ZINC000004275228 571040865 /nfs/dbraw/zinc/04/08/65/571040865.db2.gz YTSWFZACSOPJIJ-MRXNPFEDSA-N 0 0 383.429 2.303 50 30 GEEARN O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(C(=S)NC2CC2)CC1 ZINC000008694106 642354415 /nfs/dbraw/zinc/35/44/15/642354415.db2.gz NCRJHOZJLKOXAK-UHFFFAOYSA-N 0 0 393.456 2.460 50 30 GEEARN CCSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 ZINC000039335062 642518356 /nfs/dbraw/zinc/51/83/56/642518356.db2.gz CWFDWWRIQKIOQA-UHFFFAOYSA-N 0 0 377.480 2.101 50 30 GEEARN CN1CCSC1=Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000254483269 645572505 /nfs/dbraw/zinc/57/25/05/645572505.db2.gz AODHWLPILZJZKD-UHFFFAOYSA-N 0 0 375.903 2.027 50 30 GEEARN N#Cc1ccc(NC(=O)CN2CCS(=O)(=O)[C@@H]3CCCC[C@@H]32)cc1Cl ZINC000333421880 647472361 /nfs/dbraw/zinc/47/23/61/647472361.db2.gz IDPNDPGRXALHFV-JKSUJKDBSA-N 0 0 381.885 2.192 50 30 GEEARN COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000004898015 230837684 /nfs/dbraw/zinc/83/76/84/230837684.db2.gz BOXVZCRJFHCCIO-XUWVNRHRSA-N 0 0 398.463 2.429 50 30 GEEARN CCOc1ccc(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)cc1OCC ZINC000225799205 222697368 /nfs/dbraw/zinc/69/73/68/222697368.db2.gz DUEPDBRBTHMGFI-HNNXBMFYSA-N 0 0 382.420 2.439 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005323082 531517661 /nfs/dbraw/zinc/51/76/61/531517661.db2.gz SHFXGGVWNLOSKO-MPOGACDISA-N 0 0 381.523 2.154 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005324170 531518094 /nfs/dbraw/zinc/51/80/94/531518094.db2.gz PGPFCWYLJXFZCM-LTDXQCTPSA-N 0 0 384.498 2.469 50 30 GEEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000005302670 531518245 /nfs/dbraw/zinc/51/82/45/531518245.db2.gz YDUZXWHRARSSFP-PLDZJGDPSA-N 0 0 382.507 2.058 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)C1CC1 ZINC000005243949 531518363 /nfs/dbraw/zinc/51/83/63/531518363.db2.gz SOSRZSUIANZWSB-PQKGRCELSA-N 0 0 388.873 2.491 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006660173 531528287 /nfs/dbraw/zinc/52/82/87/531528287.db2.gz MMWRZDCCINNHPR-NGITZIGVSA-N 0 0 381.523 2.154 50 30 GEEARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C#N)cc1 ZINC000010213053 212237528 /nfs/dbraw/zinc/23/75/28/212237528.db2.gz RUWJOZNFJOXUDS-IBGZPJMESA-N 0 0 377.400 2.319 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2cccc(O)c2)N2NN=NC2=N1 ZINC000001104780 212218191 /nfs/dbraw/zinc/21/81/91/212218191.db2.gz RGQYWEQOJIRFTB-MRXNPFEDSA-N 0 0 377.360 2.300 50 30 GEEARN CCN(CC)c1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000951782 212199567 /nfs/dbraw/zinc/19/95/67/212199567.db2.gz LNYWXYWOUIXPIM-INIZCTEOSA-N 0 0 380.448 2.474 50 30 GEEARN COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1Cl ZINC000000939956 212197085 /nfs/dbraw/zinc/19/70/85/212197085.db2.gz PGBCPTUZQYFHIQ-UHFFFAOYSA-N 0 0 382.807 2.302 50 30 GEEARN COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1 ZINC000000718983 212178326 /nfs/dbraw/zinc/17/83/26/212178326.db2.gz KPXIXMSIKOTNQI-GFCCVEGCSA-N 0 0 378.186 2.063 50 30 GEEARN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O ZINC000000670928 212172146 /nfs/dbraw/zinc/17/21/46/212172146.db2.gz RFUFVGIXVVFNPS-CPNJWEJPSA-N 0 0 376.434 2.172 50 30 GEEARN CN(C)S(=O)(=O)c1cccc(-n2c(N)c(C#N)c3nc4ccccc4nc32)c1 ZINC000000636300 212167604 /nfs/dbraw/zinc/16/76/04/212167604.db2.gz IKGUTOWXXBKCDH-UHFFFAOYSA-N 0 0 392.444 2.278 50 30 GEEARN C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc2ccccc21 ZINC000002441914 212102925 /nfs/dbraw/zinc/10/29/25/212102925.db2.gz MPCPGCASIROWPA-UHFFFAOYSA-N 0 0 375.432 2.233 50 30 GEEARN C=CCNC(=O)N1CC[C@@]2(C1)CCCN(Cc1cccc(OC)c1OC)C2=O ZINC000012298965 212095908 /nfs/dbraw/zinc/09/59/08/212095908.db2.gz JBJAHJABMJVPLT-OAQYLSRUSA-N 0 0 387.480 2.414 50 30 GEEARN C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000006672023 212083125 /nfs/dbraw/zinc/08/31/25/212083125.db2.gz OFTRAUXCIPFDNP-DZGCQCFKSA-N 0 0 382.507 2.355 50 30 GEEARN C=CCNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O ZINC000006534955 212081048 /nfs/dbraw/zinc/08/10/48/212081048.db2.gz REPZYBLXKUOQAK-UHFFFAOYSA-N 0 0 382.445 2.445 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(OCC)cc2)n(C)c1=O ZINC000005156711 212080669 /nfs/dbraw/zinc/08/06/69/212080669.db2.gz YOMYBYWWPOHRBV-AWEZNQCLSA-N 0 0 395.463 2.269 50 30 GEEARN COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1O ZINC000005409034 533122340 /nfs/dbraw/zinc/12/23/40/533122340.db2.gz YVOHQSOVDJRZEZ-GOSISDBHSA-N 0 0 383.400 2.280 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(F)c1 ZINC000003646518 220663172 /nfs/dbraw/zinc/66/31/72/220663172.db2.gz MHAIZYLVTSGNTA-AWEZNQCLSA-N 0 0 375.359 2.378 50 30 GEEARN CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1 ZINC000004144996 220687190 /nfs/dbraw/zinc/68/71/90/220687190.db2.gz IUNYCMGZZLPIHD-UHFFFAOYSA-N 0 0 381.476 2.145 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000005156080 220838239 /nfs/dbraw/zinc/83/82/39/220838239.db2.gz UUVNNQNWWCJGFJ-PNZORISLSA-N 0 0 389.296 2.070 50 30 GEEARN CCN(CC)C(=O)COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 ZINC000005607341 220887379 /nfs/dbraw/zinc/88/73/79/220887379.db2.gz NSPWHBRWMARFHN-UHFFFAOYSA-N 0 0 384.461 2.135 50 30 GEEARN CC(C)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006658866 220948643 /nfs/dbraw/zinc/94/86/43/220948643.db2.gz KHNXSFWPUXFNJN-LTDXQCTPSA-N 0 0 377.491 2.325 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(N(CC)CC)cc1)N2 ZINC000007586371 221002105 /nfs/dbraw/zinc/00/21/05/221002105.db2.gz PSHFXKBHGXRQKA-SSZFMOIBSA-N 0 0 382.464 2.453 50 30 GEEARN CCOC(=O)C1C(C)=Nc2c(C#N)c(N3CCOCC3)nn2[C@@H]1c1ccccc1 ZINC000007991034 221022335 /nfs/dbraw/zinc/02/23/35/221022335.db2.gz QDZGKGHLCCZHNG-GOSISDBHSA-N 0 0 393.447 2.443 50 30 GEEARN C=CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1cccc(C)c1)c3=O ZINC000008706301 221050260 /nfs/dbraw/zinc/05/02/60/221050260.db2.gz BZJKKKIQDGWFPB-OAHLLOKOSA-N 0 0 392.463 2.196 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccc(Cl)cc2)n(C)c1=O ZINC000008710215 221050693 /nfs/dbraw/zinc/05/06/93/221050693.db2.gz IABZGADTUFPCGA-UHFFFAOYSA-N 0 0 398.854 2.132 50 30 GEEARN C=CCN1N=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1C)c3=O ZINC000008724575 221052971 /nfs/dbraw/zinc/05/29/71/221052971.db2.gz OQUMPFIEEVBXQJ-OAHLLOKOSA-N 0 0 392.463 2.196 50 30 GEEARN CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000009112296 221070287 /nfs/dbraw/zinc/07/02/87/221070287.db2.gz VZZDIKJVHGMRRS-UHFFFAOYSA-N 0 0 379.388 2.237 50 30 GEEARN Cc1c(C(=O)OCC(=O)Nc2ccccc2C#N)sc2[nH]c(C)nc(=O)c12 ZINC000009167965 221072932 /nfs/dbraw/zinc/07/29/32/221072932.db2.gz PKHNEBSWLGKATD-UHFFFAOYSA-N 0 0 382.401 2.269 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@@H](c2cccc(F)c2)C1C(=O)c1cccs1 ZINC000010232411 221099069 /nfs/dbraw/zinc/09/90/69/221099069.db2.gz LCJZHMAULKYDGT-AWEZNQCLSA-N 0 0 385.380 2.199 50 30 GEEARN COc1cc(CCNC(=O)COc2ccc(C#N)cc2)c([N+](=O)[O-])cc1OC ZINC000011081347 221111414 /nfs/dbraw/zinc/11/14/14/221111414.db2.gz HCUGTDPLRIZIMZ-UHFFFAOYSA-N 0 0 385.376 2.221 50 30 GEEARN N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)N1CCOCC1 ZINC000012249725 221172907 /nfs/dbraw/zinc/17/29/07/221172907.db2.gz SZPQAONESHRMPJ-UHFFFAOYSA-N 0 0 383.429 2.300 50 30 GEEARN COc1ccc([C@H](CNC(=O)c2ccc(C#N)cc2)N2CCOCC2)cc1OC ZINC000012807835 221235188 /nfs/dbraw/zinc/23/51/88/221235188.db2.gz HFNMIFHMKYVWDQ-IBGZPJMESA-N 0 0 395.459 2.379 50 30 GEEARN CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1 ZINC000012882952 221241139 /nfs/dbraw/zinc/24/11/39/221241139.db2.gz OHBCFFMVSVFVGG-UHFFFAOYSA-N 0 0 395.438 2.406 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000012896563 221243111 /nfs/dbraw/zinc/24/31/11/221243111.db2.gz AFTMGUUMSDMUSE-UHFFFAOYSA-N 0 0 383.473 2.404 50 30 GEEARN CS(=O)(=O)N(Cc1cc([N+](=O)[O-])cc2c1OCOC2)c1cccc(C#N)c1 ZINC000012918306 221246343 /nfs/dbraw/zinc/24/63/43/221246343.db2.gz OKZCBKIVKHXTSS-UHFFFAOYSA-N 0 0 389.389 2.299 50 30 GEEARN C[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)C(=O)Nc1cccc(C#N)c1 ZINC000012942943 221249064 /nfs/dbraw/zinc/24/90/64/221249064.db2.gz NXLDSYXQCJNCCF-SJCJKPOMSA-N 0 0 379.372 2.218 50 30 GEEARN COc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000013545177 221271490 /nfs/dbraw/zinc/27/14/90/221271490.db2.gz GKSDXIBNXJJDNS-UHFFFAOYSA-N 0 0 381.479 2.249 50 30 GEEARN N#Cc1cccc(NC(=O)c2nn([C@@H]3CCS(=O)(=O)C3)c3c2CCCC3)c1 ZINC000013684807 221281220 /nfs/dbraw/zinc/28/12/20/221281220.db2.gz UIQKJIQSWYGMKZ-OAHLLOKOSA-N 0 0 384.461 2.245 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000014246870 221306686 /nfs/dbraw/zinc/30/66/86/221306686.db2.gz PUKVHGUKRHFBJU-CQSZACIVSA-N 0 0 390.447 2.254 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2)cc1 ZINC000016047014 221356229 /nfs/dbraw/zinc/35/62/29/221356229.db2.gz BBNWWOSZDXJSRK-UHFFFAOYSA-N 0 0 397.378 2.432 50 30 GEEARN CCOc1cc(C#N)ccc1OCC(=O)OCc1nnnn1-c1ccccc1 ZINC000017731924 221385439 /nfs/dbraw/zinc/38/54/39/221385439.db2.gz KYENETKKUSEPDB-UHFFFAOYSA-N 0 0 379.376 2.055 50 30 GEEARN COc1cc(C#N)ccc1OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000018260350 221391467 /nfs/dbraw/zinc/39/14/67/221391467.db2.gz FRMGRJFRKHXYSB-UHFFFAOYSA-N 0 0 394.431 2.322 50 30 GEEARN Cc1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)c(Br)c1 ZINC000019354985 221408907 /nfs/dbraw/zinc/40/89/07/221408907.db2.gz NOUJPYBJJNOVJT-UHFFFAOYSA-N 0 0 375.226 2.441 50 30 GEEARN N#Cc1ccccc1OCC(=O)N1CSC[C@H]1C(=O)NCc1ccccc1 ZINC000030583538 221702105 /nfs/dbraw/zinc/70/21/05/221702105.db2.gz MVNJLCOMUNDUMG-KRWDZBQOSA-N 0 0 381.457 2.155 50 30 GEEARN COc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1OC ZINC000036772799 221867947 /nfs/dbraw/zinc/86/79/47/221867947.db2.gz AZCOZHPWSNFFFS-OAQYLSRUSA-N 0 0 393.399 2.225 50 30 GEEARN CCN(C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O)c1ccccc1 ZINC000058180767 222043993 /nfs/dbraw/zinc/04/39/93/222043993.db2.gz ZUXRXXLGLYVQRC-OAQYLSRUSA-N 0 0 376.416 2.378 50 30 GEEARN Cc1nn(C)c(C)c1-c1cc(-c2cccc(OCC(N)=O)c2)c(C#N)c(N)n1 ZINC000071754393 222192608 /nfs/dbraw/zinc/19/26/08/222192608.db2.gz LJUXMTBUWPCWQW-UHFFFAOYSA-N 0 0 376.420 2.084 50 30 GEEARN COC(=O)c1cc(C#N)c(N[C@H]2CC(=O)N(Cc3cccc(F)c3)C2)nc1C ZINC000072172463 222216578 /nfs/dbraw/zinc/21/65/78/222216578.db2.gz BTRRZUPXOPSCCW-INIZCTEOSA-N 0 0 382.395 2.400 50 30 GEEARN N#Cc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)cc1 ZINC000085642215 222324633 /nfs/dbraw/zinc/32/46/33/222324633.db2.gz LOXJBHJEGFQIQC-UHFFFAOYSA-N 0 0 396.428 2.296 50 30 GEEARN COC(=O)[C@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(C)C ZINC000095941200 222361554 /nfs/dbraw/zinc/36/15/54/222361554.db2.gz UMOMBRUUIJISCU-GOSISDBHSA-N 0 0 386.452 2.344 50 30 GEEARN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC)c(OC)c1)CC(=O)N2 ZINC000021784115 518336794 /nfs/dbraw/zinc/33/67/94/518336794.db2.gz BZGPGOWSCQIJAH-LBPRGKRZSA-N 0 0 385.445 2.377 50 30 GEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)CCc1ccccc1 ZINC000013286610 518344929 /nfs/dbraw/zinc/34/49/29/518344929.db2.gz IDNIZFCMUSPWOM-VZCXRCSSSA-N 0 0 399.497 2.044 50 30 GEEARN C#CCn1c2ccc3ccccc3c2s/c1=N\C(=O)CN1C(=O)CCC1=O ZINC000100893878 518345781 /nfs/dbraw/zinc/34/57/81/518345781.db2.gz QOMHGESHCCQQBS-MRCUWXFGSA-N 0 0 377.425 2.066 50 30 GEEARN C=C(C)CNC(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O ZINC000077355309 518606739 /nfs/dbraw/zinc/60/67/39/518606739.db2.gz MYZZSUMNNXAIKF-UHFFFAOYSA-N 0 0 392.459 2.326 50 30 GEEARN C=CCN(CC=C)C(=O)COC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 ZINC000024805123 518762414 /nfs/dbraw/zinc/76/24/14/518762414.db2.gz MTVNAHVOTGYGSN-UHFFFAOYSA-N 0 0 394.493 2.121 50 30 GEEARN C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000055074306 518765616 /nfs/dbraw/zinc/76/56/16/518765616.db2.gz WAAIPMGWQSYDMP-LHUXKHBRSA-N 0 0 383.492 2.100 50 30 GEEARN C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 ZINC000004757059 518896033 /nfs/dbraw/zinc/89/60/33/518896033.db2.gz SECKMUMWPFMSQJ-UHFFFAOYSA-N 0 0 376.434 2.177 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1 ZINC000029890484 518954528 /nfs/dbraw/zinc/95/45/28/518954528.db2.gz URDDGCBMNYDIJN-UHFFFAOYSA-N 0 0 387.417 2.262 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1cc(F)ccc1F)CC(=O)N2 ZINC000035511609 519081446 /nfs/dbraw/zinc/08/14/46/519081446.db2.gz DRNVHSSHYBBILH-SECBINFHSA-N 0 0 392.387 2.391 50 30 GEEARN C=CCc1ccccc1OCCN(C)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000055131826 519143346 /nfs/dbraw/zinc/14/33/46/519143346.db2.gz RYVJAUVDZKTJEF-UHFFFAOYSA-N 0 0 379.416 2.096 50 30 GEEARN C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)NC(=O)NC ZINC000005869271 519187735 /nfs/dbraw/zinc/18/77/35/519187735.db2.gz OOWIXQMVOZTXLY-ZDUSSCGKSA-N 0 0 389.481 2.288 50 30 GEEARN C=CCn1cnc2c1c(=O)n(C[C@@H]1CCCO1)c(=O)n2-c1c(C)cccc1C ZINC000034692685 519284856 /nfs/dbraw/zinc/28/48/56/519284856.db2.gz KKXQZNFVVXSPAG-INIZCTEOSA-N 0 0 380.448 2.331 50 30 GEEARN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300196 519447846 /nfs/dbraw/zinc/44/78/46/519447846.db2.gz KZTNTBYIVKEAOJ-NHYXNVPJSA-N 0 0 381.523 2.010 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000017028162 519448547 /nfs/dbraw/zinc/44/85/47/519448547.db2.gz KZTNTBYIVKEAOJ-PLDZJGDPSA-N 0 0 381.523 2.010 50 30 GEEARN Cc1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(CC#N)cc1)O2 ZINC000038849888 534429050 /nfs/dbraw/zinc/42/90/50/534429050.db2.gz KHYHRDICYSCKRU-SFHVURJKSA-N 0 0 385.445 2.227 50 30 GEEARN CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)CC1 ZINC000100593778 521121418 /nfs/dbraw/zinc/12/14/18/521121418.db2.gz RMOHGGWFRBXLFW-UHFFFAOYSA-N 0 0 397.519 2.038 50 30 GEEARN CCCCc1nn(CC(=O)N2CCC[C@@H](C#N)C2)c(=O)n1Cc1ccccc1 ZINC000077298281 521313706 /nfs/dbraw/zinc/31/37/06/521313706.db2.gz ZLFCJWQYQRBWPS-SFHVURJKSA-N 0 0 381.480 2.198 50 30 GEEARN CC[C@@H](C(=O)N=C(N)Nc1nc2ccccc2o1)N1C(=O)c2ccccc2C1=O ZINC000018116771 521802114 /nfs/dbraw/zinc/80/21/14/521802114.db2.gz AEIWCNLPEWHVOD-AWEZNQCLSA-N 0 0 391.387 2.156 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000013004711 523560155 /nfs/dbraw/zinc/56/01/55/523560155.db2.gz BHCAPLFMDOOOPS-KRWDZBQOSA-N 0 0 398.371 2.174 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009329687 523560890 /nfs/dbraw/zinc/56/08/90/523560890.db2.gz YZRVSPRSRFHETJ-KRWDZBQOSA-N 0 0 398.371 2.174 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C)o1 ZINC000102892634 523791452 /nfs/dbraw/zinc/79/14/52/523791452.db2.gz VDZVFWJJGQCBDF-GHNGSUTGSA-N 0 0 399.399 2.427 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300125 523821318 /nfs/dbraw/zinc/82/13/18/523821318.db2.gz PGUYIOUTQNSYBR-SHRMWOLDSA-N 0 0 395.550 2.400 50 30 GEEARN CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102895142 524052040 /nfs/dbraw/zinc/05/20/40/524052040.db2.gz HKYGRPJEHATEDB-GHNGSUTGSA-N 0 0 385.416 2.273 50 30 GEEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccccc3O)c2O)cc1 ZINC000004679217 524392052 /nfs/dbraw/zinc/39/20/52/524392052.db2.gz IIFFXOTUGPQLDF-BTZNOAQDSA-N 0 0 398.444 2.115 50 30 GEEARN COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3ccccc3O)c2O)cc1 ZINC000003014634 524392745 /nfs/dbraw/zinc/39/27/45/524392745.db2.gz IIFFXOTUGPQLDF-XYHOIZSOSA-N 0 0 398.444 2.115 50 30 GEEARN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)c(OC)c1 ZINC000102877648 525214593 /nfs/dbraw/zinc/21/45/93/525214593.db2.gz GUAINKMZCRCLKN-SELCWUDQSA-N 0 0 383.400 2.118 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1OC ZINC000005445766 525390614 /nfs/dbraw/zinc/39/06/14/525390614.db2.gz USTMHFHGUUEOSL-SFHVURJKSA-N 0 0 383.400 2.274 50 30 GEEARN C[C@@H](OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NC1(C#N)CCCCC1 ZINC000010989474 525888780 /nfs/dbraw/zinc/88/87/80/525888780.db2.gz MJXRCAWMYICCHF-CQSZACIVSA-N 0 0 398.415 2.446 50 30 GEEARN Cc1c2c(ccc1Cl)/C(=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N2 ZINC000017080718 525933476 /nfs/dbraw/zinc/93/34/76/525933476.db2.gz GJUPXCQYUDVLBW-UHFFFAOYSA-N 0 0 394.796 2.191 50 30 GEEARN Cc1ccc(C(=O)N2CCN(C[C@H](O)COc3ccc(CC#N)cc3)CC2)s1 ZINC000055170237 526113254 /nfs/dbraw/zinc/11/32/54/526113254.db2.gz JRBZOBLTKNTMPK-SFHVURJKSA-N 0 0 399.516 2.320 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccccc1 ZINC000008914694 526268048 /nfs/dbraw/zinc/26/80/48/526268048.db2.gz XHQNGRXZMYFHPC-GOSISDBHSA-N 0 0 382.416 2.190 50 30 GEEARN N#CC1(NC(=O)CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)CCCC1 ZINC000007252184 526433545 /nfs/dbraw/zinc/43/35/45/526433545.db2.gz OFXZLVJZJXJVDN-IBGZPJMESA-N 0 0 396.491 2.219 50 30 GEEARN N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@H](O)C2)CCCCCC1 ZINC000059803027 526435488 /nfs/dbraw/zinc/43/54/88/526435488.db2.gz YDRHZFNPDNZYCF-KRWDZBQOSA-N 0 0 398.507 2.428 50 30 GEEARN N#CCCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1ccccc1 ZINC000006566331 526452667 /nfs/dbraw/zinc/45/26/67/526452667.db2.gz UEQSWRCAAJDKHZ-UHFFFAOYSA-N 0 0 380.433 2.407 50 30 GEEARN O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O ZINC000002539227 526842946 /nfs/dbraw/zinc/84/29/46/526842946.db2.gz XZJJWLWTGNBBFM-UHFFFAOYSA-N 0 0 394.383 2.132 50 30 GEEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000033393441 526940275 /nfs/dbraw/zinc/94/02/75/526940275.db2.gz JSJNOPIDYBQWLJ-MOSHPQCFSA-N 0 0 387.875 2.408 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1 ZINC000102884956 526952221 /nfs/dbraw/zinc/95/22/21/526952221.db2.gz FDKIOXWVTHUTBW-MRPLLJTBSA-N 0 0 379.459 2.240 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1 ZINC000102562557 526952870 /nfs/dbraw/zinc/95/28/70/526952870.db2.gz QQXGANUYFAPABL-UYTDBDHRSA-N 0 0 391.420 2.318 50 30 GEEARN O=C1C[C@H](SC(=NCCO)Nc2ccccc2)C(=O)N1c1ccccc1F ZINC000100064738 527030502 /nfs/dbraw/zinc/03/05/02/527030502.db2.gz DNPCKUIJGZNIJQ-INIZCTEOSA-N 0 0 387.436 2.460 50 30 GEEARN C#CC[C@H]1NC(=O)N(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)C1=O ZINC000225437160 527175931 /nfs/dbraw/zinc/17/59/31/527175931.db2.gz BOCOHCIJDNPOEK-DNVCBOLYSA-N 0 0 380.400 2.162 50 30 GEEARN CN(C)[C@@H](C(=O)N1CCN(c2ccccc2C#N)C(=O)C1)c1ccc(F)cc1 ZINC000082092577 536120721 /nfs/dbraw/zinc/12/07/21/536120721.db2.gz SLKBGYDDEKASRG-HXUWFJFHSA-N 0 0 380.423 2.175 50 30 GEEARN CC(=NNc1nnc(SCC(=O)NC(C)(C)C)[nH]1)c1ccc2c(c1)OCO2 ZINC000020159844 570245175 /nfs/dbraw/zinc/24/51/75/570245175.db2.gz OMYOYWCXYJBLFP-KEBDBYFISA-N 0 0 390.469 2.376 50 30 GEEARN C=CCS(=O)(=O)N1CCC[C@](Cc2cccc(OC)c2)(C(=O)OCC)C1 ZINC000015067047 570246840 /nfs/dbraw/zinc/24/68/40/570246840.db2.gz NEOCQCYMQIEOLR-LJQANCHMSA-N 0 0 381.494 2.399 50 30 GEEARN Cc1noc([C@@H]2CCCN2C(=O)NCC2(N3CCOCC3)CCCCC2)n1 ZINC000329431895 570261600 /nfs/dbraw/zinc/26/16/00/570261600.db2.gz IQOMSSWIPOKOQA-INIZCTEOSA-N 0 0 377.489 2.464 50 30 GEEARN COC(=O)[C@@H]1C(=O)C(=CNCCc2ccc(OC)c(OC)c2)C(=O)CC1(C)C ZINC000100318996 570270911 /nfs/dbraw/zinc/27/09/11/570270911.db2.gz KHVCOTSEDNAVFW-SZEUEKNRSA-N 0 0 389.448 2.077 50 30 GEEARN CO[C@@H]1O[C@@H]2CC[C@@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O ZINC000025667067 570270980 /nfs/dbraw/zinc/27/09/80/570270980.db2.gz BOUYGJIIMJDEAX-JWXAEQQXSA-N 0 0 398.477 2.218 50 30 GEEARN CO[C@@H]1O[C@@H]2CC[C@H](c3ccccc3)C[C@@H]2[C@H](OC(C)=O)[C@H]1OS(C)(=O)=O ZINC000043760907 570271434 /nfs/dbraw/zinc/27/14/34/570271434.db2.gz BOUYGJIIMJDEAX-KCTOORRSSA-N 0 0 398.477 2.218 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1F ZINC000002118678 570275150 /nfs/dbraw/zinc/27/51/50/570275150.db2.gz DKELDRQVPOFOQT-OAHLLOKOSA-N 0 0 379.359 2.446 50 30 GEEARN C=CCOc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1OC ZINC000012904418 570289517 /nfs/dbraw/zinc/28/95/17/570289517.db2.gz ANVMXFUIJYFXDH-UHFFFAOYSA-N 0 0 390.417 2.216 50 30 GEEARN C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc3nncn3n2)c1 ZINC000033088127 570312491 /nfs/dbraw/zinc/31/24/91/570312491.db2.gz BHVFLZVMHZAPLR-MRXNPFEDSA-N 0 0 399.414 2.105 50 30 GEEARN C[C@@H](Sc1nnc(C2CC2)n1CCC(N)=O)C(=O)Nc1cccc(C#N)c1 ZINC000023364642 570322042 /nfs/dbraw/zinc/32/20/42/570322042.db2.gz GMEFFKHPHSFKHI-LLVKDONJSA-N 0 0 384.465 2.022 50 30 GEEARN N#Cc1c2c(sc1NC(=O)CN1CCN(C(=O)c3ccco3)CC1)CCC2 ZINC000035414381 570353767 /nfs/dbraw/zinc/35/37/67/570353767.db2.gz QRTINJGEWVTWOQ-UHFFFAOYSA-N 0 0 384.461 2.098 50 30 GEEARN C#CCNC1=CC(=O)[C@@]2(Oc3c(c(OC)cc(OC)c3Cl)C2=O)[C@H](C)C1 ZINC000604404881 570361397 /nfs/dbraw/zinc/36/13/97/570361397.db2.gz HYPFABPIZXHFOQ-DGIBIBHMSA-N 0 0 375.808 2.387 50 30 GEEARN CC(=O)NC1=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc2C1=O ZINC000004535342 570382307 /nfs/dbraw/zinc/38/23/07/570382307.db2.gz RPYNGUIJTJQPFX-UHFFFAOYSA-N 0 0 375.428 2.236 50 30 GEEARN COC(=O)[C@H](CCS)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000005344974 570434583 /nfs/dbraw/zinc/43/45/83/570434583.db2.gz ZYTZACKMGIZJJN-LSDHHAIUSA-N 0 0 396.509 2.100 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCc2nccn2-c2ccccc2)c1 ZINC000192171343 570448734 /nfs/dbraw/zinc/44/87/34/570448734.db2.gz AIWNHUDSZDUWIR-UHFFFAOYSA-N 0 0 395.440 2.141 50 30 GEEARN COCCNC(=O)[C@H]1Cc2ccccc2N2CCN(c3ccccc3C#N)C[C@H]12 ZINC000035869983 570468375 /nfs/dbraw/zinc/46/83/75/570468375.db2.gz KGJYLKYQKAOYGU-SIKLNZKXSA-N 0 0 390.487 2.188 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000137855006 570484579 /nfs/dbraw/zinc/48/45/79/570484579.db2.gz WPODMFNWOAQUAS-UMSONDCASA-N 0 0 399.406 2.497 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(Cl)ccc1NC2=O ZINC000005205659 570507611 /nfs/dbraw/zinc/50/76/11/570507611.db2.gz MHQPTYNYCCQRLF-IBGZPJMESA-N 0 0 388.807 2.301 50 30 GEEARN Cn1c2nc(N=NCc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000005295528 570549370 /nfs/dbraw/zinc/54/93/70/570549370.db2.gz IJOMPQMVIXTQDQ-UHFFFAOYSA-N 0 0 388.431 2.112 50 30 GEEARN COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005377916 570565947 /nfs/dbraw/zinc/56/59/47/570565947.db2.gz RSVQPNVZNKTLFV-PLDZJGDPSA-N 0 0 382.507 2.343 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(O)c(OC)c2)NC(=O)N1 ZINC000006759539 570573571 /nfs/dbraw/zinc/57/35/71/570573571.db2.gz XHDZKCSCWZRSCR-MRXNPFEDSA-N 0 0 382.372 2.065 50 30 GEEARN Cc1cc(C)nc(N/N=C/c2c(=O)n3cccc(C)c3nc2N2CCCC2)n1 ZINC000005446938 570596453 /nfs/dbraw/zinc/59/64/53/570596453.db2.gz YAODRVMELUKFEA-CIAFOILYSA-N 0 0 377.452 2.456 50 30 GEEARN COc1ccc(CCn2c(N=NC3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005455255 570600809 /nfs/dbraw/zinc/60/08/09/570600809.db2.gz BEJCNJWARQXEMQ-UHFFFAOYSA-N 0 0 396.451 2.017 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000006813616 570617611 /nfs/dbraw/zinc/61/76/11/570617611.db2.gz DKZNUFKVESLYIS-IBOXJLQUSA-N 0 0 388.445 2.095 50 30 GEEARN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(c3nnc4ccccn43)CC2)o1 ZINC000299797593 570653881 /nfs/dbraw/zinc/65/38/81/570653881.db2.gz OSKJHHJHPGCBEO-UHFFFAOYSA-N 0 0 378.432 2.465 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccncc1 ZINC000013690861 570669043 /nfs/dbraw/zinc/66/90/43/570669043.db2.gz DBBYTYIKMKMTHO-KRWDZBQOSA-N 0 0 399.472 2.054 50 30 GEEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(C[C@H]1CCCO1)c2=O ZINC000012415094 570669382 /nfs/dbraw/zinc/66/93/82/570669382.db2.gz LGSLMPDNLRPHOJ-CQSZACIVSA-N 0 0 386.477 2.331 50 30 GEEARN CCCCN(C(=O)CSc1nc(C)cc(C)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000005643015 570678477 /nfs/dbraw/zinc/67/84/77/570678477.db2.gz MNHVTIODVNTTKJ-OAHLLOKOSA-N 0 0 395.550 2.478 50 30 GEEARN Cc1cc(C)c(C#N)c(N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 ZINC000025371419 570748261 /nfs/dbraw/zinc/74/82/61/570748261.db2.gz UAQFVXPNIFXKAO-IBGZPJMESA-N 0 0 378.432 2.059 50 30 GEEARN COc1ccccc1C(=O)OC1=C(C(C)=O)N(C)S(=O)(=O)c2ccccc21 ZINC000013624630 570763316 /nfs/dbraw/zinc/76/33/16/570763316.db2.gz QZEMYNKPSDVZFI-UHFFFAOYSA-N 0 0 387.413 2.444 50 30 GEEARN CN(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000007130564 570800540 /nfs/dbraw/zinc/80/05/40/570800540.db2.gz CCVKDTMILIYICN-GOSISDBHSA-N 0 0 384.457 2.250 50 30 GEEARN COc1ccc(N[C@H](C)C(=O)Nc2ccccc2C#N)cc1NS(C)(=O)=O ZINC000032771539 570805096 /nfs/dbraw/zinc/80/50/96/570805096.db2.gz GPRXAYJYAXNMFH-GFCCVEGCSA-N 0 0 388.449 2.377 50 30 GEEARN COc1cc(CNC(=NS(C)(=O)=O)Nc2ccccc2)cc(OC)c1OC ZINC000033116441 570814119 /nfs/dbraw/zinc/81/41/19/570814119.db2.gz MPUNQMKGLCKGIA-UHFFFAOYSA-N 0 0 393.465 2.230 50 30 GEEARN CCOc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000004503266 570817223 /nfs/dbraw/zinc/81/72/23/570817223.db2.gz AYNSALHPRBRZTQ-YBFXNURJSA-N 0 0 393.490 2.329 50 30 GEEARN Clc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000033152999 570828782 /nfs/dbraw/zinc/82/87/82/570828782.db2.gz JSJNOPIDYBQWLJ-DEDYPNTBSA-N 0 0 387.875 2.408 50 30 GEEARN COc1ccc(/C=N/N(C)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O ZINC000004680740 570829147 /nfs/dbraw/zinc/82/91/47/570829147.db2.gz TXZDNQAXEFOUBY-YBFXNURJSA-N 0 0 387.417 2.035 50 30 GEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4[nH]3)CC2)o1 ZINC000032816675 570829845 /nfs/dbraw/zinc/82/98/45/570829845.db2.gz HDWUBDVMTNFPBH-UHFFFAOYSA-N 0 0 382.449 2.172 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1 ZINC000032814179 570834129 /nfs/dbraw/zinc/83/41/29/570834129.db2.gz BKWHQHBQVWOYFR-UHFFFAOYSA-N 0 0 385.445 2.303 50 30 GEEARN Cc1[nH]c(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c(C)c1C(=O)OC(C)C ZINC000007413250 570838547 /nfs/dbraw/zinc/83/85/47/570838547.db2.gz GSRWRBLVEDSBGM-LJQANCHMSA-N 0 0 377.441 2.408 50 30 GEEARN O=C(N=C1C=CC(C(=O)NCc2ccccc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158592 570876339 /nfs/dbraw/zinc/87/63/39/570876339.db2.gz WXTIZDRAQNPQHT-QGZVFWFLSA-N 0 0 387.461 2.010 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccccc1 ZINC000104184969 570896997 /nfs/dbraw/zinc/89/69/97/570896997.db2.gz KJAAOQOQCMBFOL-GHNGSUTGSA-N 0 0 382.416 2.034 50 30 GEEARN C=CCN(Cc1cccs1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1 ZINC000032908342 570909124 /nfs/dbraw/zinc/90/91/24/570909124.db2.gz HMHZSHLFWCHNBS-UHFFFAOYSA-N 0 0 382.445 2.310 50 30 GEEARN CCOC(=O)C1=NN(c2ccccc2)C(=NNc2ccc3c(c2)OCO3)C1=O ZINC000252612896 571015749 /nfs/dbraw/zinc/01/57/49/571015749.db2.gz IWPVTRZFRDTEJL-UHFFFAOYSA-N 0 0 380.360 2.149 50 30 GEEARN CCOc1ccc(CN2c3ccccc3/C(=N/NC(N)=S)C2=O)cc1OC ZINC000046085058 571022571 /nfs/dbraw/zinc/02/25/71/571022571.db2.gz BVAYGXUGZKMYLQ-FXBPSFAMSA-N 0 0 384.461 2.178 50 30 GEEARN Cc1cc(S(=O)(=O)N(C)C)cc(NS(=O)(=O)c2ccc(C#N)cc2)c1C ZINC000007728315 571025511 /nfs/dbraw/zinc/02/55/11/571025511.db2.gz RQTQWEKAYLLUEV-UHFFFAOYSA-N 0 0 393.490 2.226 50 30 GEEARN NC(=NOCCCOc1cccc(I)c1)c1cnccn1 ZINC000170657018 644284020 /nfs/dbraw/zinc/28/40/20/644284020.db2.gz SHUURGSBGQUSJS-UHFFFAOYSA-N 0 0 398.204 2.187 50 30 GEEARN COCCCn1c(=O)c(=Cc2cccc(Cl)c2Cl)sc1=C(C#N)C#N ZINC000254566208 645572727 /nfs/dbraw/zinc/57/27/27/645572727.db2.gz HKIVZYCLAQSWBA-UHFFFAOYSA-N 0 0 394.283 2.280 50 30 GEEARN CC(C)(C)c1nn2cnnc2n(N=Cc2cc(Br)cs2)c1=O ZINC000254751327 645572775 /nfs/dbraw/zinc/57/27/75/645572775.db2.gz HUHMRGLFMILOGB-UHFFFAOYSA-N 0 0 381.259 2.290 50 30 GEEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2C=NNC(N)=S)cc1 ZINC000254797834 645573116 /nfs/dbraw/zinc/57/31/16/645573116.db2.gz IHQDPLQDRJMOQY-KOLCDFICSA-N 0 0 380.520 2.118 50 30 GEEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCNc1ncccn1 ZINC000218474227 231031516 /nfs/dbraw/zinc/03/15/16/231031516.db2.gz UDZVLGHODSXDRF-UHFFFAOYSA-N 0 0 378.461 2.224 50 30 GEEARN Cc1nn(CCC(=O)N2CC(=O)N(c3ccccc3C#N)C[C@H]2C)c(C)c1C ZINC000426527084 231235118 /nfs/dbraw/zinc/23/51/18/231235118.db2.gz WKHFOTLTMGQSDD-CQSZACIVSA-N 0 0 379.464 2.334 50 30 GEEARN CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000005342240 531518859 /nfs/dbraw/zinc/51/88/59/531518859.db2.gz SFOLKTHNRCWAAE-JPHUNPSUSA-N 0 0 394.396 2.207 50 30 GEEARN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1O ZINC000002737367 531505497 /nfs/dbraw/zinc/50/54/97/531505497.db2.gz LVNZOOHJTDVRHV-CXUHLZMHSA-N 0 0 385.239 2.476 50 30 GEEARN O=S(=O)(N/N=C/c1cc2c(cc1Br)OCO2)c1ccccc1 ZINC000002734046 531506221 /nfs/dbraw/zinc/50/62/21/531506221.db2.gz HUBKTVJUCGJFDO-LZYBPNLTSA-N 0 0 383.223 2.490 50 30 GEEARN C=C(Cl)CSc1nnc(CNC(=O)COC)n1-c1ccc(OC)cc1 ZINC000299767019 532737301 /nfs/dbraw/zinc/73/73/01/532737301.db2.gz AJEMRTWOBZNGPT-UHFFFAOYSA-N 0 0 382.873 2.383 50 30 GEEARN O=C(ON1C(=O)CCC1=O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Cl ZINC000000705328 212175765 /nfs/dbraw/zinc/17/57/65/212175765.db2.gz BMZLXRXXVJPUEL-UHFFFAOYSA-N 0 0 398.758 2.361 50 30 GEEARN C=CCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000019795198 212106501 /nfs/dbraw/zinc/10/65/01/212106501.db2.gz KRGDGOQWQAELCO-UHFFFAOYSA-N 0 0 380.488 2.269 50 30 GEEARN COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000012849754 212098457 /nfs/dbraw/zinc/09/84/57/212098457.db2.gz USTVQJRQQBCOKS-SFHVURJKSA-N 0 0 397.452 2.246 50 30 GEEARN C=CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000006763782 212082908 /nfs/dbraw/zinc/08/29/08/212082908.db2.gz ZUXWZGHNHJBXOQ-HNNXBMFYSA-N 0 0 378.450 2.234 50 30 GEEARN C=CCN1C(=S)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000004116857 212077065 /nfs/dbraw/zinc/07/70/65/212077065.db2.gz VSCKILZHROQEKR-CHWSQXEVSA-N 0 0 387.324 2.208 50 30 GEEARN CC(=O)N/C(=C\c1ccccc1)C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1 ZINC000005206497 220844437 /nfs/dbraw/zinc/84/44/37/220844437.db2.gz IFHYCNQWRHREMW-QLENYVDCSA-N 0 0 383.448 2.438 50 30 GEEARN N#Cc1cccnc1SCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000007052290 220985175 /nfs/dbraw/zinc/98/51/75/220985175.db2.gz ZHQODWIMQFDVRF-OAHLLOKOSA-N 0 0 379.507 2.004 50 30 GEEARN Cc1nc(SCC(=O)N2CCN(c3ncccn3)CC2)c(C#N)c(C)c1C ZINC000007097393 220986136 /nfs/dbraw/zinc/98/61/36/220986136.db2.gz JJVAGOHPOQHNIB-UHFFFAOYSA-N 0 0 382.493 2.109 50 30 GEEARN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)s1 ZINC000010452387 221103480 /nfs/dbraw/zinc/10/34/80/221103480.db2.gz YSNKXTFXLGNVFL-UHFFFAOYSA-N 0 0 375.475 2.075 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1 ZINC000010452425 221104412 /nfs/dbraw/zinc/10/44/12/221104412.db2.gz VJXVFGIKPJXVBX-UHFFFAOYSA-N 0 0 383.473 2.024 50 30 GEEARN N#Cc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1 ZINC000012745810 221223389 /nfs/dbraw/zinc/22/33/89/221223389.db2.gz FFQABNAGKPGQDR-UHFFFAOYSA-N 0 0 383.429 2.393 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000012795054 221232710 /nfs/dbraw/zinc/23/27/10/221232710.db2.gz QGQLREITORROSN-UHFFFAOYSA-N 0 0 380.360 2.158 50 30 GEEARN CN(CC(=O)N[C@@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccccc1C#N ZINC000013019218 221257441 /nfs/dbraw/zinc/25/74/41/221257441.db2.gz YFWVFLAERBEYIR-FQEVSTJZSA-N 0 0 383.473 2.446 50 30 GEEARN C=CCOc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C ZINC000013116292 221261426 /nfs/dbraw/zinc/26/14/26/221261426.db2.gz LGCAQSHWZDOOHY-UHFFFAOYSA-N 0 0 395.246 2.354 50 30 GEEARN COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N1CCCC1 ZINC000013723596 221284625 /nfs/dbraw/zinc/28/46/25/221284625.db2.gz IDDUKWPBXUEKRE-UHFFFAOYSA-N 0 0 376.438 2.072 50 30 GEEARN Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nc(C(C)C)n1 ZINC000015357406 221334887 /nfs/dbraw/zinc/33/48/87/221334887.db2.gz ZZOMFOLWLGSPLJ-UHFFFAOYSA-N 0 0 385.493 2.291 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O ZINC000016616842 221366402 /nfs/dbraw/zinc/36/64/02/221366402.db2.gz GTEIAWWHWVTUSQ-IBGZPJMESA-N 0 0 380.429 2.342 50 30 GEEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1ccc([N+](=O)[O-])cc1C)c2=O ZINC000016742330 221369982 /nfs/dbraw/zinc/36/99/82/221369982.db2.gz VRMAXHLDNFWVAR-UHFFFAOYSA-N 0 0 387.355 2.395 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000016956891 221374719 /nfs/dbraw/zinc/37/47/19/221374719.db2.gz KDCMOGDXFSCBQL-KRWDZBQOSA-N 0 0 382.372 2.474 50 30 GEEARN COc1ccc2cc(C(=O)NCC3CCN(c4nccnc4C#N)CC3)[nH]c2c1 ZINC000206604217 533324671 /nfs/dbraw/zinc/32/46/71/533324671.db2.gz VLKYLVXBEOECDN-UHFFFAOYSA-N 0 0 390.447 2.485 50 30 GEEARN N#Cc1cccnc1N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1 ZINC000095513191 136180618 /nfs/dbraw/zinc/18/06/18/136180618.db2.gz VJQMWAXGJJXMPU-UHFFFAOYSA-N 0 0 376.464 2.357 50 30 GEEARN N#Cc1ccnc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1 ZINC000024442551 221614370 /nfs/dbraw/zinc/61/43/70/221614370.db2.gz VNDFTAXMCPSFLH-UHFFFAOYSA-N 0 0 382.489 2.343 50 30 GEEARN CSc1ccccc1NC(=O)CN(C)C(=O)CNC(=O)c1ccc(C#N)cc1 ZINC000058322859 222049451 /nfs/dbraw/zinc/04/94/51/222049451.db2.gz ARSXBCVUHIFBFT-UHFFFAOYSA-N 0 0 396.472 2.107 50 30 GEEARN N#Cc1cccc(NC(=O)CN2N=C(C(=O)Nc3ccc(F)cc3)CCC2=O)c1 ZINC000067336791 222145387 /nfs/dbraw/zinc/14/53/87/222145387.db2.gz OLMSRVZUFLDJMZ-UHFFFAOYSA-N 0 0 393.378 2.253 50 30 GEEARN Cc1ccc(C#N)c(N2CCC(n3cc(C(=O)N4CCCCC4)nn3)CC2)n1 ZINC000067967194 222169887 /nfs/dbraw/zinc/16/98/87/222169887.db2.gz DDRWBPSDEHEUGI-UHFFFAOYSA-N 0 0 379.468 2.321 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](O)c1ccc(C(F)(F)F)cc1 ZINC000070640184 222176972 /nfs/dbraw/zinc/17/69/72/222176972.db2.gz MUCGDMLIKIMHQK-OAHLLOKOSA-N 0 0 377.322 2.365 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(OC)c(F)c2)cc1 ZINC000026074361 518287111 /nfs/dbraw/zinc/28/71/11/518287111.db2.gz IJKSXOYZRRWLMU-ZDUSSCGKSA-N 0 0 390.436 2.237 50 30 GEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(C)c1 ZINC000100875503 518345317 /nfs/dbraw/zinc/34/53/17/518345317.db2.gz BXONXZCKDBGYID-ZZEZOPTASA-N 0 0 385.470 2.033 50 30 GEEARN C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2S(=O)(=O)CC)c1 ZINC000059898662 518362851 /nfs/dbraw/zinc/36/28/51/518362851.db2.gz RWYAILXIOIKWPV-UHFFFAOYSA-N 0 0 384.457 2.172 50 30 GEEARN C=CCN(C)C(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O ZINC000077488302 518742844 /nfs/dbraw/zinc/74/28/44/518742844.db2.gz XPRPOXWKYPPYSI-UHFFFAOYSA-N 0 0 392.459 2.278 50 30 GEEARN C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)CC ZINC000036062840 518747857 /nfs/dbraw/zinc/74/78/57/518747857.db2.gz GHFOHXHOZCFBQV-UHFFFAOYSA-N 0 0 393.491 2.217 50 30 GEEARN C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccccc1F ZINC000009512208 518756331 /nfs/dbraw/zinc/75/63/31/518756331.db2.gz AUYPDJPXJGJIOL-UHFFFAOYSA-N 0 0 392.452 2.327 50 30 GEEARN C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)C1=O ZINC000058438715 518834564 /nfs/dbraw/zinc/83/45/64/518834564.db2.gz VMKWFTYYSHIAFI-IBGZPJMESA-N 0 0 391.427 2.177 50 30 GEEARN C=CCNC(=O)N1CCN([C@H](C(=O)N2CCCC[C@H]2C)C2CCCC2)CC1 ZINC000036310802 518905058 /nfs/dbraw/zinc/90/50/58/518905058.db2.gz GAZFECPSAQCEID-MJGOQNOKSA-N 0 0 376.545 2.459 50 30 GEEARN C=CCNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl ZINC000026603190 518907747 /nfs/dbraw/zinc/90/77/47/518907747.db2.gz QGGDJSGGTANJEY-CQSZACIVSA-N 0 0 399.278 2.408 50 30 GEEARN C=CCNC(=O)[C@@H]1C[C@H](c2ccc(OC)c(OC)c2)CN(C(=O)NCC)C1 ZINC000034710999 518921366 /nfs/dbraw/zinc/92/13/66/518921366.db2.gz IELKFNCXDGHZCW-JKSUJKDBSA-N 0 0 375.469 2.141 50 30 GEEARN C=CCn1c(SCC(=O)NC(=O)c2ccco2)nc2ccsc2c1=O ZINC000012699900 519205020 /nfs/dbraw/zinc/20/50/20/519205020.db2.gz CCCKSJVACCUJCW-UHFFFAOYSA-N 0 0 375.431 2.286 50 30 GEEARN C=CCn1c(SCc2noc(C(C)(C)C)n2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000036734367 519247881 /nfs/dbraw/zinc/24/78/81/519247881.db2.gz SHYPUJONVCSTJX-NSHDSACASA-N 0 0 397.526 2.339 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C#N)cc1 ZINC000100874652 519262310 /nfs/dbraw/zinc/26/23/10/519262310.db2.gz FHRJUQUWMKVUJS-UZYVYHOESA-N 0 0 398.469 2.149 50 30 GEEARN CC/N=C1/SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000102697232 520206301 /nfs/dbraw/zinc/20/63/01/520206301.db2.gz PKQGWJGIBVURJG-QBNCKDSPSA-N 0 0 393.509 2.092 50 30 GEEARN CC/N=C1/SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000102697235 520207801 /nfs/dbraw/zinc/20/78/01/520207801.db2.gz PKQGWJGIBVURJG-ZBBYCGENSA-N 0 0 393.509 2.092 50 30 GEEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cc(Br)cs1)N2 ZINC000102971309 521635840 /nfs/dbraw/zinc/63/58/40/521635840.db2.gz GANJDOUINWFQKE-UXBLZVDNSA-N 0 0 396.266 2.430 50 30 GEEARN CCNC(=O)C(=O)C(C(=O)N1CCCCC1)=C1NC(C)(C)Cc2ccccc21 ZINC000019858538 521731507 /nfs/dbraw/zinc/73/15/07/521731507.db2.gz PKWCJBJHABEILZ-ISLYRVAYSA-N 0 0 383.492 2.040 50 30 GEEARN COc1ccc(C(=N)NOC(=O)c2cc(OC)c(OC)cc2OC)cc1OC ZINC000004270861 523370712 /nfs/dbraw/zinc/37/07/12/523370712.db2.gz YKGFRHAIGNQVBZ-UHFFFAOYSA-N 0 0 390.392 2.207 50 30 GEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)CN1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000105711694 524034911 /nfs/dbraw/zinc/03/49/11/524034911.db2.gz YYCRPRWJXSWADQ-GDUPUGJQSA-N 0 0 397.519 2.190 50 30 GEEARN COc1cccc(-c2ccc(=O)n(CC(=O)Nc3n[nH]c(C(F)(F)F)n3)n2)c1 ZINC000095473839 525711733 /nfs/dbraw/zinc/71/17/33/525711733.db2.gz AIUOULFLUSGKAI-UHFFFAOYSA-N 0 0 394.313 2.344 50 30 GEEARN Cc1c(NCC(=O)N(CCC#N)CCC#N)cccc1C(=O)N1CCSCC1 ZINC000079074935 525868477 /nfs/dbraw/zinc/86/84/77/525868477.db2.gz LEPHARBTYHBIID-UHFFFAOYSA-N 0 0 399.520 2.252 50 30 GEEARN Cc1ccc(C(=O)C[C@@H]2SC(N=Nc3csc(=O)[nH]3)NC2=O)cc1C ZINC000012583144 526049662 /nfs/dbraw/zinc/04/96/62/526049662.db2.gz YUXZOMYRUGPLSF-LBPRGKRZSA-N 0 0 376.463 2.234 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000019883533 526833356 /nfs/dbraw/zinc/83/33/56/526833356.db2.gz YGUZVSJAISQCMM-INIZCTEOSA-N 0 0 388.445 2.252 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1 ZINC000102884489 526952726 /nfs/dbraw/zinc/95/27/26/526952726.db2.gz SRWXKHFTYPGCLA-IBOXJLQUSA-N 0 0 391.420 2.318 50 30 GEEARN Cc1nc2c(c(N(C)C)n1)CCN(C(=O)c1ccc(C#CC(C)(C)O)cc1)C2 ZINC000071761259 527094729 /nfs/dbraw/zinc/09/47/29/527094729.db2.gz WPFDVMPFUQKANK-UHFFFAOYSA-N 0 0 378.476 2.172 50 30 GEEARN CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423911 528694825 /nfs/dbraw/zinc/69/48/25/528694825.db2.gz URGOWWRKKVHSGO-NGITZIGVSA-N 0 0 382.507 2.487 50 30 GEEARN CC1(C)CC(=O)C=C(C(=O)N2CCC(CCC(=O)NCc3cccnc3)CC2)O1 ZINC000015073561 528878844 /nfs/dbraw/zinc/87/88/44/528878844.db2.gz SLNJVICYMIDLTF-UHFFFAOYSA-N 0 0 399.491 2.369 50 30 GEEARN CC(=O)NC1(C(N)=NOCC(=O)N[C@@H]2CCCc3ccccc32)CCCCC1 ZINC000048229735 570223416 /nfs/dbraw/zinc/22/34/16/570223416.db2.gz RYBVYORCOCOQQM-GOSISDBHSA-N 0 0 386.496 2.308 50 30 GEEARN COc1cccc(NN=C2C(=O)NN(C)C2=NC(=O)c2ccc(Cl)cc2)c1 ZINC000006056723 570230980 /nfs/dbraw/zinc/23/09/80/570230980.db2.gz UQTLFTFYXAOITJ-OXRQBELGSA-N 0 0 385.811 2.332 50 30 GEEARN C=CCS(=O)(=O)N1CCC[C@@](Cc2cccc(OC)c2)(C(=O)OCC)C1 ZINC000015067049 570246527 /nfs/dbraw/zinc/24/65/27/570246527.db2.gz NEOCQCYMQIEOLR-IBGZPJMESA-N 0 0 381.494 2.399 50 30 GEEARN C=CCS(=O)(=O)N1CC[C@]2(C1)CCCN(Cc1cccc(F)c1F)C2=O ZINC000015063594 570246827 /nfs/dbraw/zinc/24/68/27/570246827.db2.gz FPXRCBYGKMKIFS-SFHVURJKSA-N 0 0 384.448 2.295 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(F)c1 ZINC000005756579 570250383 /nfs/dbraw/zinc/25/03/83/570250383.db2.gz NJDQXAIAOLWISX-HNNXBMFYSA-N 0 0 389.386 2.388 50 30 GEEARN O=c1[nH]c2ccccc2nc1N=NC1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000020366566 570253506 /nfs/dbraw/zinc/25/35/06/570253506.db2.gz VKGWDEFPVYIXMM-UHFFFAOYSA-N 0 0 379.380 2.295 50 30 GEEARN C=CCNC(=O)CN1CCN(C(=O)c2oc3ccc(Cl)cc3c2C)CC1 ZINC000053310249 570279922 /nfs/dbraw/zinc/27/99/22/570279922.db2.gz VPRSNPIULVRSLW-UHFFFAOYSA-N 0 0 375.856 2.455 50 30 GEEARN O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C/c1ccc2c(c1)OCO2 ZINC000006745499 570283426 /nfs/dbraw/zinc/28/34/26/570283426.db2.gz WLBJPUQFDMSLNC-OQLLNIDSSA-N 0 0 388.426 2.364 50 30 GEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCO)cc1 ZINC000002459054 570287603 /nfs/dbraw/zinc/28/76/03/570287603.db2.gz YFZMPCHHKOSXMU-KRWDZBQOSA-N 0 0 381.384 2.044 50 30 GEEARN N#Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023718730 570330624 /nfs/dbraw/zinc/33/06/24/570330624.db2.gz QCEFSYCYGIACAD-UHFFFAOYSA-N 0 0 379.416 2.010 50 30 GEEARN N#Cc1ccnc(O[C@@H]2CCCN(C(=O)c3ccc(N4CCOCC4)cc3)C2)c1 ZINC000575613779 570339598 /nfs/dbraw/zinc/33/95/98/570339598.db2.gz UBJBOLURSPLXFK-HXUWFJFHSA-N 0 0 392.459 2.473 50 30 GEEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NC[C@@H](C)O)C[C@H]1C ZINC000604405384 570361787 /nfs/dbraw/zinc/36/17/87/570361787.db2.gz ZVTBQAHEYLNPEF-HQVAUKCESA-N 0 0 395.839 2.134 50 30 GEEARN CC(=O)Nc1ccc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000004384699 570372553 /nfs/dbraw/zinc/37/25/53/570372553.db2.gz AGCOENWOGFUGOA-HNNXBMFYSA-N 0 0 394.431 2.222 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004616691 570388037 /nfs/dbraw/zinc/38/80/37/570388037.db2.gz PEHWKJKBWYNUCY-CYBMUJFWSA-N 0 0 382.376 2.172 50 30 GEEARN N#CC(=C1NS(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000006383097 570402824 /nfs/dbraw/zinc/40/28/24/570402824.db2.gz PZQUFKGEBWCLBY-GFCCVEGCSA-N 0 0 384.804 2.375 50 30 GEEARN N#CC(=C1NS(=O)(=O)c2ccccc21)c1nc2cc(Cl)ccc2c(=O)[nH]1 ZINC000006383098 570402868 /nfs/dbraw/zinc/40/28/68/570402868.db2.gz PZQUFKGEBWCLBY-LBPRGKRZSA-N 0 0 384.804 2.375 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025060262 570404731 /nfs/dbraw/zinc/40/47/31/570404731.db2.gz OLGZIDSTCXPLST-QFIPXVFZSA-N 0 0 399.491 2.407 50 30 GEEARN COc1cccc(C(=O)NCCC(=O)ONC(=N)c2ccc(Cl)cc2)c1 ZINC000035672003 570411889 /nfs/dbraw/zinc/41/18/89/570411889.db2.gz MXMPDIXBSFSLDT-UHFFFAOYSA-N 0 0 375.812 2.332 50 30 GEEARN COc1ccc(CCN(C)c2nc(N)c(C#N)c(CC#N)c2C#N)cc1OC ZINC000025387092 570412893 /nfs/dbraw/zinc/41/28/93/570412893.db2.gz LQJMPZWATPVMFL-UHFFFAOYSA-N 0 0 376.420 2.169 50 30 GEEARN COc1cc(C=NN2C(=S)N=NC2c2ccncc2)cc(OC)c1OC(C)=O ZINC000004873145 570414559 /nfs/dbraw/zinc/41/45/59/570414559.db2.gz OBAUWHIFYGBCRN-KEBDBYFISA-N 0 0 399.432 2.454 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000005062208 570427500 /nfs/dbraw/zinc/42/75/00/570427500.db2.gz LAGAIAXPSFLSKR-MRXNPFEDSA-N 0 0 386.335 2.305 50 30 GEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C ZINC000004251019 570496942 /nfs/dbraw/zinc/49/69/42/570496942.db2.gz OOVMLYBPWOPLSC-DHZHZOJOSA-N 0 0 375.432 2.357 50 30 GEEARN COC(=O)C=C1SC(=NN=Cc2cc(OC)c(OC)c(OC)c2)NC1=O ZINC000009046204 570546897 /nfs/dbraw/zinc/54/68/97/570546897.db2.gz VOURGIHSXLVWSS-RZKYTRJLSA-N 0 0 379.394 2.163 50 30 GEEARN N#Cc1ccc(OC[C@H](O)CN2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1 ZINC000022912796 570567057 /nfs/dbraw/zinc/56/70/57/570567057.db2.gz AJLKFRCXOCHGSX-OAQYLSRUSA-N 0 0 393.487 2.051 50 30 GEEARN CCC[C@]1(C)C(=O)NCCN1CC(=O)NCC#Cc1cccc(C(F)(F)F)c1 ZINC000187306833 570575918 /nfs/dbraw/zinc/57/59/18/570575918.db2.gz JQLXUKYHZMHUDK-LJQANCHMSA-N 0 0 395.425 2.164 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C)ccc1OC ZINC000005516480 570623792 /nfs/dbraw/zinc/62/37/92/570623792.db2.gz FXWDVIKESHPKTP-ZMCZCCMCSA-N 0 0 382.507 2.405 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC)cc3)no2)c1=O ZINC000064999000 570640918 /nfs/dbraw/zinc/64/09/18/570640918.db2.gz BULKMHKIKUDELF-UHFFFAOYSA-N 0 0 390.399 2.456 50 30 GEEARN CC(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)CC1 ZINC000036386277 570656027 /nfs/dbraw/zinc/65/60/27/570656027.db2.gz BBWLJHDEXMDACG-UHFFFAOYSA-N 0 0 379.464 2.068 50 30 GEEARN N#Cc1ccccc1OC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000006879766 570670630 /nfs/dbraw/zinc/67/06/30/570670630.db2.gz DGSQCYGNOYGXHL-HNNXBMFYSA-N 0 0 395.440 2.325 50 30 GEEARN COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)CCC#N ZINC000058023124 570707963 /nfs/dbraw/zinc/70/79/63/570707963.db2.gz PXEJPXVFUBVVAE-UHFFFAOYSA-N 0 0 377.400 2.477 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@H]1Cc2ccccc2O1 ZINC000025128992 570726382 /nfs/dbraw/zinc/72/63/82/570726382.db2.gz SCXXTAPOBBJEKI-QGZVFWFLSA-N 0 0 375.432 2.270 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2cccc(F)c2)c1 ZINC000222368526 570726767 /nfs/dbraw/zinc/72/67/67/570726767.db2.gz PEPONSPYNCKTOA-QZTJIDSGSA-N 0 0 376.409 2.212 50 30 GEEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000004386548 570731086 /nfs/dbraw/zinc/73/10/86/570731086.db2.gz YJEHNKKNRVOLLO-UHFFFAOYSA-N 0 0 381.411 2.140 50 30 GEEARN O=C(CSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1)NO ZINC000004270242 570793420 /nfs/dbraw/zinc/79/34/20/570793420.db2.gz QDGSUKFUZZISSY-UHFFFAOYSA-N 0 0 392.441 2.086 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101225059 570816684 /nfs/dbraw/zinc/81/66/84/570816684.db2.gz GAOXBPQNSSAYMA-KRGDBVFUSA-N 0 0 384.910 2.166 50 30 GEEARN N#Cc1ccnc(N2CCN(CC(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1 ZINC000012521779 570828852 /nfs/dbraw/zinc/82/88/52/570828852.db2.gz AJLOQIZHLPFDIJ-UHFFFAOYSA-N 0 0 390.491 2.314 50 30 GEEARN Cc1nn(CC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)c(=O)c(C#N)c1C ZINC000007385491 570836001 /nfs/dbraw/zinc/83/60/01/570836001.db2.gz HXUSBZKUHPJIMS-HXUWFJFHSA-N 0 0 396.447 2.017 50 30 GEEARN CCCCc1c(C)nc2[nH]c(N(Cc3cccc(C#N)c3)C(C)=O)nn2c1=O ZINC000101878774 570837854 /nfs/dbraw/zinc/83/78/54/570837854.db2.gz WJXNWEQMSXSUEX-UHFFFAOYSA-N 0 0 378.436 2.493 50 30 GEEARN COC(=O)C1(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CCCCC1 ZINC000032824742 570838946 /nfs/dbraw/zinc/83/89/46/570838946.db2.gz MMHLXULWVOUHNU-UHFFFAOYSA-N 0 0 383.452 2.143 50 30 GEEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)[C@@H]1CCS(=O)(=O)C1 ZINC000032819612 570841397 /nfs/dbraw/zinc/84/13/97/570841397.db2.gz QOAXEYGLQYECGZ-QWHCGFSZSA-N 0 0 395.550 2.192 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](c1nccn1C)c1ccccc1 ZINC000032841821 570850520 /nfs/dbraw/zinc/85/05/20/570850520.db2.gz DOOFBSBCXRUHLQ-HXUWFJFHSA-N 0 0 389.459 2.435 50 30 GEEARN Cn1c2nc(N=NCc3ccccc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000004725853 570878114 /nfs/dbraw/zinc/87/81/14/570878114.db2.gz IJOMPQMVIXTQDQ-HYARGMPZSA-N 0 0 388.431 2.112 50 30 GEEARN Cc1noc(C)c1S(=O)(=O)N1CCCN(c2cccc(F)c2C#N)CC1 ZINC000022261828 570885175 /nfs/dbraw/zinc/88/51/75/570885175.db2.gz UOQZFOKYILIKHR-UHFFFAOYSA-N 0 0 378.429 2.203 50 30 GEEARN C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O ZINC000024509360 570886151 /nfs/dbraw/zinc/88/61/51/570886151.db2.gz HOVHEPJEYHGXDJ-QGZVFWFLSA-N 0 0 390.371 2.304 50 30 GEEARN N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3N3CCCN23)cc1 ZINC000103891740 570889915 /nfs/dbraw/zinc/88/99/15/570889915.db2.gz GEBCXLNDDIGKHM-QRVBRYPASA-N 0 0 376.391 2.233 50 30 GEEARN COCCNC(=O)CSc1ccccc1C(=O)NCC#Cc1ccccc1 ZINC000032904663 570902349 /nfs/dbraw/zinc/90/23/49/570902349.db2.gz HUKSDPLCOZFLCE-UHFFFAOYSA-N 0 0 382.485 2.323 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C\c2ccsc2)CC1 ZINC000097996737 570907309 /nfs/dbraw/zinc/90/73/09/570907309.db2.gz PLJKXEJVGHFEIC-WAYWQWQTSA-N 0 0 387.486 2.166 50 30 GEEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(OC)cc2OC)c1=O ZINC000051316022 570907546 /nfs/dbraw/zinc/90/75/46/570907546.db2.gz RXTICZCXYMQXJY-UHFFFAOYSA-N 0 0 395.415 2.005 50 30 GEEARN C=CCOc1ccccc1/C=c1/sc2nc(=O)c(-c3ccccc3)nn2c1=O ZINC000002533060 570943474 /nfs/dbraw/zinc/94/34/74/570943474.db2.gz MLRDGNBMIMQOPJ-GHRIWEEISA-N 0 0 389.436 2.291 50 30 GEEARN C=CCOc1cccc(NC(=O)N2CCCO[C@@H](CN3CCOCC3)C2)c1 ZINC000096162809 570998913 /nfs/dbraw/zinc/99/89/13/570998913.db2.gz KUEZZUKWBLHLQC-IBGZPJMESA-N 0 0 375.469 2.206 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CC(F)(F)F)c2C)c1 ZINC000025963903 571045007 /nfs/dbraw/zinc/04/50/07/571045007.db2.gz CMAWVITVMWTEOG-UHFFFAOYSA-N 0 0 395.337 2.370 50 30 GEEARN CCNC(=O)[C@@H]1CCN(S(=O)(=O)c2sc3ccc(C#N)cc3c2C)C1 ZINC000952964352 654939920 /nfs/dbraw/zinc/93/99/20/654939920.db2.gz CTAGXORLDOVKKI-CYBMUJFWSA-N 0 0 377.491 2.228 50 30 GEEARN COCCCOC1CN(C(=O)Nc2ccc(F)c(N3CCCNC3=O)c2)C1 ZINC000328593231 231045876 /nfs/dbraw/zinc/04/58/76/231045876.db2.gz SSIBKCOCBIPODU-UHFFFAOYSA-N 0 0 380.420 2.233 50 30 GEEARN C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005268035 531518412 /nfs/dbraw/zinc/51/84/12/531518412.db2.gz LTAGUYOTAQUQDI-LHANULRTSA-N 0 0 378.519 2.292 50 30 GEEARN C=CCn1c(SCC(=O)N2CCOCC2)nc2sc(C)c(C)c2c1=O ZINC000000703619 531500539 /nfs/dbraw/zinc/50/05/39/531500539.db2.gz YTSXWQXLFXRRRP-UHFFFAOYSA-N 0 0 379.507 2.212 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005245909 531518987 /nfs/dbraw/zinc/51/89/87/531518987.db2.gz GAOXBPQNSSAYMA-AYGAQVIVSA-N 0 0 384.910 2.166 50 30 GEEARN CCc1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)s1 ZINC000090731005 531923400 /nfs/dbraw/zinc/92/34/00/531923400.db2.gz RLCUWLBSMAXHCU-UHFFFAOYSA-N 0 0 379.459 2.400 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000225805146 532486933 /nfs/dbraw/zinc/48/69/33/532486933.db2.gz CWSWJIDAFFIHLV-LLVKDONJSA-N 0 0 399.259 2.497 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CCCC2=O)N1 ZINC000001124534 212220345 /nfs/dbraw/zinc/22/03/45/212220345.db2.gz PEMJRLWLNGXGPN-IBGZPJMESA-N 0 0 397.431 2.422 50 30 GEEARN C#CCN1CCN(S(=O)(=O)C2=Cc3ccc(OC(F)F)cc3CC2)CC1 ZINC000089261745 212150840 /nfs/dbraw/zinc/15/08/40/212150840.db2.gz XBAZMUXDMCAIEW-UHFFFAOYSA-N 0 0 382.432 2.156 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CC2)cc1 ZINC000026992560 212108282 /nfs/dbraw/zinc/10/82/82/212108282.db2.gz KNMMOOJNCLIDEA-UHFFFAOYSA-N 0 0 399.472 2.295 50 30 GEEARN C=CCn1c(=O)[nH]c2nc3cc(NC(=O)C(F)(F)F)c(C)cc3nc2c1=O ZINC000020151864 212105920 /nfs/dbraw/zinc/10/59/20/212105920.db2.gz GFXRQMRWVDTTAN-UHFFFAOYSA-N 0 0 379.298 2.041 50 30 GEEARN C=CCc1cccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc21 ZINC000000678520 212099418 /nfs/dbraw/zinc/09/94/18/212099418.db2.gz GHVDJGMXHLKYHD-UHFFFAOYSA-N 0 0 384.413 2.421 50 30 GEEARN C=CCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000808478 212100031 /nfs/dbraw/zinc/10/00/31/212100031.db2.gz PVPIYSZIDOOQRE-UHFFFAOYSA-N 0 0 379.464 2.068 50 30 GEEARN C=CCN(CC=C)C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000007141429 212083321 /nfs/dbraw/zinc/08/33/21/212083321.db2.gz HUNFUVFTDUCBME-UHFFFAOYSA-N 0 0 381.523 2.078 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000004908847 212079724 /nfs/dbraw/zinc/07/97/24/212079724.db2.gz COPILRVWRJGMFN-RIFZZMRRSA-N 0 0 388.420 2.004 50 30 GEEARN C=CCN1C2=C(C(=O)N(CC3CC3)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004345037 212077778 /nfs/dbraw/zinc/07/77/78/212077778.db2.gz UXLBHGXYDKOSHF-LJQANCHMSA-N 0 0 383.448 2.462 50 30 GEEARN COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000002288906 220520196 /nfs/dbraw/zinc/52/01/96/220520196.db2.gz HLUBKXCMHQQNPJ-OAHLLOKOSA-N 0 0 388.376 2.076 50 30 GEEARN C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccccc1C#N ZINC000004351788 220710376 /nfs/dbraw/zinc/71/03/76/220710376.db2.gz KENFHQJXCORQMY-ZDUSSCGKSA-N 0 0 391.383 2.396 50 30 GEEARN C=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CC(C)C)C(=O)[O-])c1 ZINC000005258982 220851238 /nfs/dbraw/zinc/85/12/38/220851238.db2.gz AKZNAKOATOJBGE-HNNXBMFYSA-N 0 0 378.498 2.186 50 30 GEEARN CCCCc1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005243359 220847706 /nfs/dbraw/zinc/84/77/06/220847706.db2.gz USWPCAYORGDOIJ-CSIMIJJJSA-N 0 0 396.534 2.277 50 30 GEEARN Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)Nc1cccc(C#N)c1 ZINC000006180001 220923087 /nfs/dbraw/zinc/92/30/87/220923087.db2.gz XMNAAVCKHOBOIR-WQRHYEAKSA-N 0 0 388.387 2.033 50 30 GEEARN C=CCNc1nc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)cs1 ZINC000007778324 221011029 /nfs/dbraw/zinc/01/10/29/221011029.db2.gz PQEICNADDPPDGS-UHFFFAOYSA-N 0 0 381.479 2.348 50 30 GEEARN N#Cc1c2c(sc1NC(=O)CSc1nnnn1C[C@H]1CCCO1)CCC2 ZINC000008324754 221037452 /nfs/dbraw/zinc/03/74/52/221037452.db2.gz RMRRHSSMEQHCNZ-SNVBAGLBSA-N 0 0 390.494 2.005 50 30 GEEARN N#Cc1ccc(OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000008392176 221039530 /nfs/dbraw/zinc/03/95/30/221039530.db2.gz MNCXXMGGJFDXLB-UHFFFAOYSA-N 0 0 395.440 2.325 50 30 GEEARN CCn1nc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c2ccccc2c1=O ZINC000008806691 221059965 /nfs/dbraw/zinc/05/99/65/221059965.db2.gz NWTSLYMMPBHARQ-ZDUSSCGKSA-N 0 0 390.399 2.472 50 30 GEEARN CCN(Cc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000008942959 221065148 /nfs/dbraw/zinc/06/51/48/221065148.db2.gz KYFHCYMNBFJZBJ-UHFFFAOYSA-N 0 0 375.432 2.065 50 30 GEEARN COc1ccc(F)cc1C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O ZINC000009908993 221094485 /nfs/dbraw/zinc/09/44/85/221094485.db2.gz PTZMGXUSMGIOBN-HXUWFJFHSA-N 0 0 381.363 2.356 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCc1cnn(-c2ccccc2)c1 ZINC000011556214 221117254 /nfs/dbraw/zinc/11/72/54/221117254.db2.gz RNRMWMWLVLHJGC-UHFFFAOYSA-N 0 0 389.459 2.341 50 30 GEEARN COc1ccccc1[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1nccn1C ZINC000012535013 221203352 /nfs/dbraw/zinc/20/33/52/221203352.db2.gz MWYZHVBLTDSCHV-SFHVURJKSA-N 0 0 382.445 2.368 50 30 GEEARN N#CCc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012806176 221234459 /nfs/dbraw/zinc/23/44/59/221234459.db2.gz MVBPHBQZDZQZQP-UHFFFAOYSA-N 0 0 386.429 2.326 50 30 GEEARN Cc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000012915596 221245628 /nfs/dbraw/zinc/24/56/28/221245628.db2.gz CEOGVZKSDJFAEK-UHFFFAOYSA-N 0 0 393.472 2.321 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000013239068 221263929 /nfs/dbraw/zinc/26/39/29/221263929.db2.gz ZZROEKPRHLAFDH-UHFFFAOYSA-N 0 0 382.445 2.227 50 30 GEEARN Cc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1 ZINC000018174436 221388138 /nfs/dbraw/zinc/38/81/38/221388138.db2.gz LUKWUPXENIZNPK-UHFFFAOYSA-N 0 0 384.461 2.405 50 30 GEEARN COc1cc([C@@H]2C3=C(Nc4nc(N)[nH]c(=O)c42)c2ccccc2C3=O)ccc1O ZINC000018222355 221391219 /nfs/dbraw/zinc/39/12/19/221391219.db2.gz QRBQBLLISAKHSB-CQSZACIVSA-N 0 0 388.383 2.231 50 30 GEEARN CS(=O)(=O)C[C@@H]1CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000426510155 533365596 /nfs/dbraw/zinc/36/55/96/533365596.db2.gz LQSPYRLLPWCHTA-OAHLLOKOSA-N 0 0 375.490 2.476 50 30 GEEARN N#Cc1ccc(C(=O)Nc2cnn(-c3ncc(N4CCSCC4)cn3)c2)cc1 ZINC000065231861 136160676 /nfs/dbraw/zinc/16/06/76/136160676.db2.gz XPIIZNOWCYDJRE-UHFFFAOYSA-N 0 0 391.460 2.339 50 30 GEEARN Cc1ccc(C#N)c(N2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)n1 ZINC000067773511 136164951 /nfs/dbraw/zinc/16/49/51/136164951.db2.gz HQNCWHQYNBHFPS-KRWDZBQOSA-N 0 0 379.468 2.367 50 30 GEEARN Cc1oc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1S(=O)(=O)N(C)C ZINC000040286822 221917593 /nfs/dbraw/zinc/91/75/93/221917593.db2.gz BBBPGFWOVNRNDP-UHFFFAOYSA-N 0 0 387.421 2.372 50 30 GEEARN COC(=O)N1CCC(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1 ZINC000057455228 222033195 /nfs/dbraw/zinc/03/31/95/222033195.db2.gz ZFIQTAASUMAHPI-UHFFFAOYSA-N 0 0 376.482 2.318 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1COc2ccccc2C1 ZINC000053046183 222007985 /nfs/dbraw/zinc/00/79/85/222007985.db2.gz YKSKDARXLBKHNR-QGZVFWFLSA-N 0 0 375.432 2.270 50 30 GEEARN N#Cc1cccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCC3)C2)c1 ZINC000058208776 222046255 /nfs/dbraw/zinc/04/62/55/222046255.db2.gz YKPJBXCARJAWGT-INIZCTEOSA-N 0 0 375.494 2.408 50 30 GEEARN CC(C)c1noc(-c2cn([C@@H]3CCN(C(=O)c4ccc(C#N)cc4)C3)nn2)n1 ZINC000169778172 222545955 /nfs/dbraw/zinc/54/59/55/222545955.db2.gz GADUCAAHNREGAG-OAHLLOKOSA-N 0 0 377.408 2.410 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3nc2C)cc1 ZINC000032868710 518289077 /nfs/dbraw/zinc/28/90/77/518289077.db2.gz HAONZKSAXXXUCY-UHFFFAOYSA-N 0 0 395.440 2.207 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cn3cccn3)cc2)cc1 ZINC000095954289 518289677 /nfs/dbraw/zinc/28/96/77/518289677.db2.gz ULQUXUPGMVAQPV-UHFFFAOYSA-N 0 0 394.456 2.095 50 30 GEEARN C=C(Br)CNC(=O)C(=O)Nc1cccc(Cl)c1-n1cccn1 ZINC000069279486 518581735 /nfs/dbraw/zinc/58/17/35/518581735.db2.gz LBRNWJZLNBEABI-UHFFFAOYSA-N 0 0 383.633 2.489 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc2C1=O ZINC000008020546 518849696 /nfs/dbraw/zinc/84/96/96/518849696.db2.gz VTSVQHAYOWIHSF-UHFFFAOYSA-N 0 0 395.390 2.318 50 30 GEEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000102006874 518977122 /nfs/dbraw/zinc/97/71/22/518977122.db2.gz RNKCJFOKJLSLEY-WIRSXHRWSA-N 0 0 390.407 2.324 50 30 GEEARN C=CCOC[C@H](O)CN1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1 ZINC000036340435 518995965 /nfs/dbraw/zinc/99/59/65/518995965.db2.gz GGFQKJLUBJEFOC-OAQYLSRUSA-N 0 0 396.535 2.370 50 30 GEEARN CC(C)(C)c1ccc([C@H](C#N)NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1 ZINC000066396436 519049098 /nfs/dbraw/zinc/04/90/98/519049098.db2.gz HTTCWJMTNSAVIT-KKSFZXQISA-N 0 0 382.464 2.385 50 30 GEEARN C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1cc(F)ccc1F)CC(=O)N2 ZINC000035511608 519081513 /nfs/dbraw/zinc/08/15/13/519081513.db2.gz DRNVHSSHYBBILH-VIFPVBQESA-N 0 0 392.387 2.391 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCc2ccc(C)cc2)c(=O)c1=O ZINC000033272429 519264751 /nfs/dbraw/zinc/26/47/51/519264751.db2.gz PRIAVTTZIIYYJT-UHFFFAOYSA-N 0 0 377.444 2.364 50 30 GEEARN CC(C)(O)C#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)o1 ZINC000095365919 519330478 /nfs/dbraw/zinc/33/04/78/519330478.db2.gz ZKVXSJHPRJNXER-DOTOQJQBSA-N 0 0 384.476 2.265 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1Cl ZINC000018952752 519829009 /nfs/dbraw/zinc/82/90/09/519829009.db2.gz HUFCHSLBHYKRSV-SGTLLEGYSA-N 0 0 379.844 2.056 50 30 GEEARN CC(C)c1ccn(C2(C(=O)[O-])CC[NH+](Cc3cc(C#CCO)cs3)CC2)n1 ZINC000077471016 519848476 /nfs/dbraw/zinc/84/84/76/519848476.db2.gz XVBWSYULNVOGLH-UHFFFAOYSA-N 0 0 387.505 2.488 50 30 GEEARN CCOC(=O)C=C(CC(=O)OCC)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013302328 520610825 /nfs/dbraw/zinc/61/08/25/520610825.db2.gz QAJGBBLBNONLBF-UHFFFAOYSA-N 0 0 382.329 2.177 50 30 GEEARN CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102875340 520781852 /nfs/dbraw/zinc/78/18/52/520781852.db2.gz RHGZHRWCJXROPW-HVESIFNPSA-N 0 0 387.388 2.452 50 30 GEEARN COc1cc(/C=N/CCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1O ZINC000004387427 521985122 /nfs/dbraw/zinc/98/51/22/521985122.db2.gz NBVGFQOJFICYHM-WOJGMQOQSA-N 0 0 393.421 2.015 50 30 GEEARN COc1cc(C#N)ccc1OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000003448111 522039352 /nfs/dbraw/zinc/03/93/52/522039352.db2.gz RYCXSQQCTFQJNF-UHFFFAOYSA-N 0 0 393.321 2.118 50 30 GEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC)cc2)cc1 ZINC000102802103 523377426 /nfs/dbraw/zinc/37/74/26/523377426.db2.gz LYHUJHQDDJGVNM-GHNGSUTGSA-N 0 0 383.400 2.118 50 30 GEEARN COc1ccc(/C=C2\NC(=O)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1 ZINC000033773493 523419637 /nfs/dbraw/zinc/41/96/37/523419637.db2.gz WMTSYKFWBIIWDJ-QCYFSDEQSA-N 0 0 390.351 2.274 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C)o1 ZINC000102892632 523791109 /nfs/dbraw/zinc/79/11/09/523791109.db2.gz VDZVFWJJGQCBDF-SELCWUDQSA-N 0 0 399.399 2.427 50 30 GEEARN Cc1cccc(N2C[C@@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1C ZINC000005879114 524565622 /nfs/dbraw/zinc/56/56/22/524565622.db2.gz QVVFJBHSVDOEHI-KKSFZXQISA-N 0 0 385.464 2.254 50 30 GEEARN Cc1cc(C)nc(NC(=NC(=O)c2ccccc2F)NCCc2c[nH]cn2)n1 ZINC000018223223 524581714 /nfs/dbraw/zinc/58/17/14/524581714.db2.gz SYNXWQNWFFVUIF-UHFFFAOYSA-N 0 0 381.415 2.396 50 30 GEEARN N#CCCN(C(=O)COC(=O)COc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000002664982 526449834 /nfs/dbraw/zinc/44/98/34/526449834.db2.gz KDTKUUQWFUPMJL-UHFFFAOYSA-N 0 0 383.360 2.464 50 30 GEEARN N#C[C@@H](NC(=O)CS(=O)(=O)C1CCCC1)c1cccc(Br)c1 ZINC000095393518 526494884 /nfs/dbraw/zinc/49/48/84/526494884.db2.gz XSYMJUSXHSFYLX-CQSZACIVSA-N 0 0 385.283 2.487 50 30 GEEARN C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1OC ZINC000004907104 526521022 /nfs/dbraw/zinc/52/10/22/526521022.db2.gz WUZXMDTZCHUXSN-WJDWOHSUSA-N 0 0 380.400 2.497 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCc2ccccc2)CC1 ZINC000005937524 526749237 /nfs/dbraw/zinc/74/92/37/526749237.db2.gz WHYSOZUIPKPCGO-UHFFFAOYSA-N 0 0 383.473 2.024 50 30 GEEARN Cc1sc2nc(CN3CCN(C[C@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C ZINC000025229613 526892649 /nfs/dbraw/zinc/89/26/49/526892649.db2.gz GNNFBNIMWAPWQR-HNNXBMFYSA-N 0 0 384.509 2.163 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1 ZINC000102513605 526950653 /nfs/dbraw/zinc/95/06/53/526950653.db2.gz SCUTXUBHHABIJM-GROYHEBESA-N 0 0 378.388 2.383 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102879980 526951704 /nfs/dbraw/zinc/95/17/04/526951704.db2.gz TYECUXAUQVIGTE-GROYHEBESA-N 0 0 382.372 2.399 50 30 GEEARN O=C1C[C@H](SC(=NCc2ccc3c(c2)OCO3)Nc2ccccc2)C(=O)N1 ZINC000100067223 527029882 /nfs/dbraw/zinc/02/98/82/527029882.db2.gz SWLBSNVVVQQSSL-INIZCTEOSA-N 0 0 383.429 2.341 50 30 GEEARN O=C1Nc2ccccc2/C1=N/NS(=O)(=O)c1ccc(Br)cc1 ZINC000018036890 527090571 /nfs/dbraw/zinc/09/05/71/527090571.db2.gz XNGRMUGOBXBTIS-UHFFFAOYSA-N 0 0 380.223 2.084 50 30 GEEARN C#CC[C@@H]1NC(=O)N(C[C@@H](O)COc2ccc(Oc3ccccc3)cc2)C1=O ZINC000225437125 527165122 /nfs/dbraw/zinc/16/51/22/527165122.db2.gz BOCOHCIJDNPOEK-BEFAXECRSA-N 0 0 380.400 2.162 50 30 GEEARN C#CC[C@@H]1NC(=O)N(C[C@H](O)COc2ccc(Oc3ccccc3)cc2)C1=O ZINC000225437055 527165488 /nfs/dbraw/zinc/16/54/88/527165488.db2.gz BOCOHCIJDNPOEK-KXBFYZLASA-N 0 0 380.400 2.162 50 30 GEEARN C=CCn1c(=O)c2nc(C(=O)NCc3ccon3)cn2cc1-c1cccs1 ZINC000072426434 527286828 /nfs/dbraw/zinc/28/68/28/527286828.db2.gz KHIQPWYUMGEFJT-UHFFFAOYSA-N 0 0 381.417 2.329 50 30 GEEARN C=CCn1c(C)cc(C(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2F)c1C ZINC000006915000 527297511 /nfs/dbraw/zinc/29/75/11/527297511.db2.gz FRJKGFKWGHAQIR-UHFFFAOYSA-N 0 0 394.424 2.117 50 30 GEEARN C=CCn1c(C)nnc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1 ZINC000006909387 527302424 /nfs/dbraw/zinc/30/24/24/527302424.db2.gz SGFJFNLNGRRLKG-UHFFFAOYSA-N 0 0 385.449 2.356 50 30 GEEARN CCOCC(=O)N1CC(=O)N(c2ccc(C#N)cc2)C[C@H]1Cc1ccccc1 ZINC000082138713 535406797 /nfs/dbraw/zinc/40/67/97/535406797.db2.gz XJPRZKCVGZZFBJ-HXUWFJFHSA-N 0 0 377.444 2.381 50 30 GEEARN CCN(C(=O)c1cccc(F)c1F)[C@@H]1CCN(c2ncccc2C#N)C[C@H]1O ZINC000071763895 535700356 /nfs/dbraw/zinc/70/03/56/535700356.db2.gz NMBSEFINFOLIBG-IAGOWNOFSA-N 0 0 386.402 2.333 50 30 GEEARN O=C(N=C(NCCN1CCOCC1)Nc1ccccc1)c1ccc(F)c(F)c1 ZINC000046133453 570212303 /nfs/dbraw/zinc/21/23/03/570212303.db2.gz VGTIHVRJIXFKAI-UHFFFAOYSA-N 0 0 388.418 2.495 50 30 GEEARN Cc1ccc(CN2CCN(Cc3ccc(C#CCCO)cc3)C[C@H]2CCO)o1 ZINC000104341530 570257340 /nfs/dbraw/zinc/25/73/40/570257340.db2.gz HCSSJRHWUWVVEU-JOCHJYFZSA-N 0 0 382.504 2.391 50 30 GEEARN C[C@@]1(COS(C)(=O)=O)CC=CC[C@@]1(COS(C)(=O)=O)c1ccccc1 ZINC000101139084 570272624 /nfs/dbraw/zinc/27/26/24/570272624.db2.gz KUHLHCKWAYJICG-DLBZAZTESA-N 0 0 388.507 2.233 50 30 GEEARN C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCN2CCOCC2)C1 ZINC000020535024 570283713 /nfs/dbraw/zinc/28/37/13/570283713.db2.gz VDKMJGSWWCMHED-IBGZPJMESA-N 0 0 389.540 2.071 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)c1ccccc1C(=O)N(C)Cc1ccccc1 ZINC000021134504 570288329 /nfs/dbraw/zinc/28/83/29/570288329.db2.gz HCHUEZSYPWOVAM-UHFFFAOYSA-N 0 0 393.443 2.488 50 30 GEEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(N)cc1 ZINC000004959379 570382120 /nfs/dbraw/zinc/38/21/20/570382120.db2.gz NOBLHWMBHLTPSW-MFKUBSTISA-N 0 0 396.499 2.117 50 30 GEEARN COc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000090610497 570386370 /nfs/dbraw/zinc/38/63/70/570386370.db2.gz XIQIIABCBUWOFK-UHFFFAOYSA-N 0 0 399.399 2.253 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(C)(=O)=O ZINC000002859071 570392411 /nfs/dbraw/zinc/39/24/11/570392411.db2.gz OPWWVPSXPIMQSX-UHFFFAOYSA-N 0 0 387.461 2.251 50 30 GEEARN COc1ccc(C(=O)Oc2ccc(C=NNc3nc(O)cs3)cc2OC)cc1 ZINC000004690016 570393635 /nfs/dbraw/zinc/39/36/35/570393635.db2.gz ZZNNVVNEOKCXLK-KEBDBYFISA-N 0 0 399.428 2.476 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000025060271 570405213 /nfs/dbraw/zinc/40/52/13/570405213.db2.gz OLGZIDSTCXPLST-JOCHJYFZSA-N 0 0 399.491 2.407 50 30 GEEARN COCOC(=O)[C@@H]1N=CC(=NCc2ccc([N+](=O)[O-])cc2)C(=O)SC1(C)C ZINC000252617571 570419711 /nfs/dbraw/zinc/41/97/11/570419711.db2.gz KWAAMLRWXDYULY-AWEZNQCLSA-N 0 0 393.421 2.012 50 30 GEEARN O=[N+]([O-])c1ccc(N=NC2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000005163863 570469211 /nfs/dbraw/zinc/46/92/11/570469211.db2.gz XAQQLXJNOMVPFA-UHFFFAOYSA-N 0 0 382.442 2.348 50 30 GEEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3C(N)=O)c(=O)oc2c1 ZINC000032124298 570494093 /nfs/dbraw/zinc/49/40/93/570494093.db2.gz LFOLNTRKOGECNX-GOSISDBHSA-N 0 0 398.459 2.465 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000006813629 570495031 /nfs/dbraw/zinc/49/50/31/570495031.db2.gz DWJRHKZLDJPYFS-KRWDZBQOSA-N 0 0 399.472 2.054 50 30 GEEARN C#CCN(Cc1cccc(C)n1)C(=O)CN1C(=O)NC2(CCC(CC)CC2)C1=O ZINC000072303817 570514165 /nfs/dbraw/zinc/51/41/65/570514165.db2.gz RIWMLEDLVGLKHY-UHFFFAOYSA-N 0 0 396.491 2.243 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(NC(N)=O)c(=N)c1[C@H]2c1cccs1 ZINC000005231370 570523344 /nfs/dbraw/zinc/52/33/44/570523344.db2.gz WDKLUUYPORTBSP-ZDUSSCGKSA-N 0 0 385.449 2.214 50 30 GEEARN CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1 ZINC000005234720 570523698 /nfs/dbraw/zinc/52/36/98/570523698.db2.gz KFMSEWRDLKSNQU-CQSZACIVSA-N 0 0 382.420 2.189 50 30 GEEARN N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1 ZINC000034641324 570542488 /nfs/dbraw/zinc/54/24/88/570542488.db2.gz ZTYHZMAZUWOXNC-UHFFFAOYSA-N 0 0 379.445 2.440 50 30 in-vitro GEEARN CC(C)(C)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C(c5ccc(OCC#N)cc5)[C@@H]34)[C@@H]2C1=O ZINC000005324006 570553581 /nfs/dbraw/zinc/55/35/81/570553581.db2.gz QTZBGTNBHOMLKS-CFIJBQEISA-N 0 0 393.443 2.357 50 30 GEEARN COC(=O)[C@@]1(OC)C(C(=O)c2ccc(OC)cc2)=C(O)C(=O)N1c1ccccc1 ZINC000005445661 570595051 /nfs/dbraw/zinc/59/50/51/570595051.db2.gz SFTIAGMWTXCJEP-NRFANRHFSA-N 0 0 397.383 2.253 50 30 GEEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1CNC(=O)CC ZINC000006802277 570604628 /nfs/dbraw/zinc/60/46/28/570604628.db2.gz RQPXIAHMQSXNNY-OAHLLOKOSA-N 0 0 377.510 2.190 50 30 GEEARN C=CCN(C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O)c1ccccc1 ZINC000064966851 570618418 /nfs/dbraw/zinc/61/84/18/570618418.db2.gz HOCFYMYFRPEYCQ-UHFFFAOYSA-N 0 0 396.834 2.417 50 30 GEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1)c1ccccc1 ZINC000012362653 570646275 /nfs/dbraw/zinc/64/62/75/570646275.db2.gz DCHGUTAENRAUKO-ZVHZXABRSA-N 0 0 388.431 2.308 50 30 GEEARN COCCn1c(SCC#N)nc2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000012415119 570669451 /nfs/dbraw/zinc/66/94/51/570669451.db2.gz YJZZIYNVFWKLNS-UHFFFAOYSA-N 0 0 386.477 2.331 50 30 GEEARN CCCNC(=O)c1ccc2c(c1)nc(SCC#N)n(C[C@@H]1CCCO1)c2=O ZINC000012415093 570669528 /nfs/dbraw/zinc/66/95/28/570669528.db2.gz LGSLMPDNLRPHOJ-AWEZNQCLSA-N 0 0 386.477 2.331 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)C[C@@H]1Sc2ccccc2NC1=O ZINC000012425475 570673934 /nfs/dbraw/zinc/67/39/34/570673934.db2.gz OPIJTTJYUJBJJW-VRHCTWJESA-N 0 0 389.477 2.476 50 30 GEEARN CC/N=C1\SC(CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000012636068 570694203 /nfs/dbraw/zinc/69/42/03/570694203.db2.gz PKQGWJGIBVURJG-DVSFIDLUSA-N 0 0 393.509 2.092 50 30 GEEARN COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(n2ccnc2)CC1 ZINC000058369716 570729357 /nfs/dbraw/zinc/72/93/57/570729357.db2.gz XXVNTJJLBOSONJ-OAHLLOKOSA-N 0 0 376.420 2.448 50 30 GEEARN CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000032760373 570795621 /nfs/dbraw/zinc/79/56/21/570795621.db2.gz GXOFUQUKDLMDOU-GFCCVEGCSA-N 0 0 386.857 2.187 50 30 GEEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@](O)(c1ccco1)c1cccs1 ZINC000238848469 570806822 /nfs/dbraw/zinc/80/68/22/570806822.db2.gz IWVQBHVHIDXWJI-LJQANCHMSA-N 0 0 381.413 2.204 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2C1=O ZINC000031615035 570817779 /nfs/dbraw/zinc/81/77/79/570817779.db2.gz DIKRGBQLYQNDNI-OAHLLOKOSA-N 0 0 392.411 2.381 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2C1=O ZINC000031615038 570818084 /nfs/dbraw/zinc/81/80/84/570818084.db2.gz DIKRGBQLYQNDNI-HNNXBMFYSA-N 0 0 392.411 2.381 50 30 GEEARN C#CCOc1c(CC=C)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000004705567 570854189 /nfs/dbraw/zinc/85/41/89/570854189.db2.gz WWIXHWAGUJUSNC-OEAKJJBVSA-N 0 0 389.411 2.321 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(F)c1 ZINC000032860219 570860575 /nfs/dbraw/zinc/86/05/75/570860575.db2.gz HPVDIAPDDOGTIK-FQEVSTJZSA-N 0 0 381.407 2.182 50 30 GEEARN Cc1csc(NC(=O)C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)n1 ZINC000334158597 570876291 /nfs/dbraw/zinc/87/62/91/570876291.db2.gz WXUDPVHMDJAVRR-CYBMUJFWSA-N 0 0 394.478 2.097 50 30 GEEARN C=CCN1C(=O)C(=C2c3ccccc3N(CN3CCCCC3)C2=O)NC1=S ZINC000103702155 570888564 /nfs/dbraw/zinc/88/85/64/570888564.db2.gz CHOGPYVVDUOIBE-WUKNDPDISA-N 0 0 382.489 2.090 50 30 GEEARN CC(C)(CNc1c(C#N)cnc2ccc(Cl)cc21)N1CCS(=O)CC1 ZINC000333759813 570890986 /nfs/dbraw/zinc/89/09/86/570890986.db2.gz VLRCOHLRPHEDSX-UHFFFAOYSA-N 0 0 376.913 2.437 50 30 GEEARN C=CCn1c(SC[C@@H](O)c2ccc(F)cc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032900854 570897135 /nfs/dbraw/zinc/89/71/35/570897135.db2.gz SNSDIRJHUKKBRZ-DZGCQCFKSA-N 0 0 397.497 2.331 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005321415 570899277 /nfs/dbraw/zinc/89/92/77/570899277.db2.gz PGUYIOUTQNSYBR-JLKAFMAMSA-N 0 0 395.550 2.400 50 30 GEEARN Cc1cc(C)n2nc(SCC(=O)Nc3cc4c(cc3C#N)OCO4)nc2n1 ZINC000004744187 570959927 /nfs/dbraw/zinc/95/99/27/570959927.db2.gz RNKCDUAVCMLFMC-UHFFFAOYSA-N 0 0 382.405 2.072 50 30 GEEARN C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)NCC3CC3)nc2c1=O ZINC000072427024 570971968 /nfs/dbraw/zinc/97/19/68/570971968.db2.gz RKYSQAOXQBCMCJ-UHFFFAOYSA-N 0 0 378.432 2.497 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2ccc(C#N)cc2)s1 ZINC000045225583 570989233 /nfs/dbraw/zinc/98/92/33/570989233.db2.gz OAJRUSZZXNZNDP-MRXNPFEDSA-N 0 0 389.502 2.398 50 30 GEEARN Cc1ccccc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccc(O)c(O)c2)C1=O ZINC000252594060 571002728 /nfs/dbraw/zinc/00/27/28/571002728.db2.gz BOYBVJUHNKREKR-INIZCTEOSA-N 0 0 398.444 2.330 50 30 GEEARN COC(=O)[C@@H]1Cc2sccc2C(=NNS(=O)(=O)c2ccc(C)cc2)C1 ZINC000252618473 571021636 /nfs/dbraw/zinc/02/16/36/571021636.db2.gz LHSCCBOYRHOUSA-LBPRGKRZSA-N 0 0 378.475 2.475 50 30 GEEARN Cc1cccc(C(=O)NCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000012788042 571039751 /nfs/dbraw/zinc/03/97/51/571039751.db2.gz RIDGCGMJHUTZON-UHFFFAOYSA-N 0 0 390.487 2.331 50 30 GEEARN O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccco2)CC1 ZINC000008694014 642354268 /nfs/dbraw/zinc/35/42/68/642354268.db2.gz HCNSOSDRXQSHPF-UHFFFAOYSA-N 0 0 383.470 2.211 50 30 GEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@H]2C=NNC(N)=S)cc1 ZINC000254797832 645573299 /nfs/dbraw/zinc/57/32/99/645573299.db2.gz IHQDPLQDRJMOQY-GXSJLCMTSA-N 0 0 380.520 2.118 50 30 GEEARN CN(Cc1c(F)cccc1Cl)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000019229800 529974148 /nfs/dbraw/zinc/97/41/48/529974148.db2.gz JDLSHYWQQCRPRB-UHFFFAOYSA-N 0 0 378.747 2.079 50 30 GEEARN COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@H]2C=NNC(N)=S)cc1 ZINC000005345237 531518128 /nfs/dbraw/zinc/51/81/28/531518128.db2.gz IHQDPLQDRJMOQY-TWDAITSVSA-N 0 0 380.520 2.118 50 30 GEEARN O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccc(Br)cc1 ZINC000002841877 531506392 /nfs/dbraw/zinc/50/63/92/531506392.db2.gz TUAANAJKVGPXQN-UHFFFAOYSA-N 0 0 382.191 2.366 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nnc(Nc2cccc(OC)c2)s1 ZINC000003559377 531509006 /nfs/dbraw/zinc/50/90/06/531509006.db2.gz YJTSSOFLMPFTTQ-UHFFFAOYSA-N 0 0 379.467 2.394 50 30 GEEARN CCCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000006746854 531530290 /nfs/dbraw/zinc/53/02/90/531530290.db2.gz SVLBKABMYDTSMQ-UHFFFAOYSA-N 0 0 381.523 2.499 50 30 GEEARN CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)C1 ZINC000006743015 531530939 /nfs/dbraw/zinc/53/09/39/531530939.db2.gz NAEDBKVEAQACJY-LBPRGKRZSA-N 0 0 381.523 2.499 50 30 GEEARN Cc1ccccc1C(=S)N/N=C1/c2ccccc2N(CN2CCOCC2)C1=O ZINC000001244354 212232540 /nfs/dbraw/zinc/23/25/40/212232540.db2.gz SYUOXFQUZBCTSG-QOCHGBHMSA-N 0 0 394.500 2.301 50 30 GEEARN CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(OC(C)=O)c1 ZINC000001202989 212228181 /nfs/dbraw/zinc/22/81/81/212228181.db2.gz GZDXNDKYKQWDBS-YBFXNURJSA-N 0 0 390.417 2.158 50 30 GEEARN O=S1(=O)CC[C@@H](NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)C1 ZINC000001187602 212226757 /nfs/dbraw/zinc/22/67/57/212226757.db2.gz GHFMFCSPASNRJT-IYSPOMMRSA-N 0 0 389.502 2.464 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000000870901 212192280 /nfs/dbraw/zinc/19/22/80/212192280.db2.gz ZPBPATKOUZPPMG-QGZVFWFLSA-N 0 0 378.856 2.347 50 30 GEEARN N#Cc1nn(-c2ccc(F)cc2)nc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000033429139 212111709 /nfs/dbraw/zinc/11/17/09/212111709.db2.gz NTUVKUHDOKPWMT-KGLIPLIRSA-N 0 0 376.395 2.063 50 30 GEEARN C=CCN1C(=S)N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000001019927 212099259 /nfs/dbraw/zinc/09/92/59/212099259.db2.gz VSCKILZHROQEKR-QWHCGFSZSA-N 0 0 387.324 2.208 50 30 GEEARN C=CCNC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2O)cc1 ZINC000008271313 212095846 /nfs/dbraw/zinc/09/58/46/212095846.db2.gz JAFPNKDLNRCNIW-HNNXBMFYSA-N 0 0 386.477 2.025 50 30 GEEARN C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000004660577 212079793 /nfs/dbraw/zinc/07/97/93/212079793.db2.gz IKWANPODWABKCN-UHFFFAOYSA-N 0 0 378.450 2.005 50 30 GEEARN C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)C)n2CCOC)cc1 ZINC000002658520 220550574 /nfs/dbraw/zinc/55/05/74/220550574.db2.gz JVZAGWMLGQKGJX-UHFFFAOYSA-N 0 0 398.463 2.421 50 30 GEEARN CC(=O)Oc1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1OC(C)=O ZINC000003233467 220612190 /nfs/dbraw/zinc/61/21/90/220612190.db2.gz ILGJIDJMSKCVFG-UHFFFAOYSA-N 0 0 396.355 2.204 50 30 GEEARN N#CCOC(=O)[C@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12 ZINC000003302901 220625730 /nfs/dbraw/zinc/62/57/30/220625730.db2.gz CLVBMCZOPIGILB-IUODEOHRSA-N 0 0 381.251 2.406 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C2\CSC[C@H]2NC(=O)c2ccccc2)cc1 ZINC000005746321 220896769 /nfs/dbraw/zinc/89/67/69/220896769.db2.gz RYKZPPBDIKJQDM-HNOLQLOCSA-N 0 0 389.502 2.175 50 30 GEEARN CC(C)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006658863 220948718 /nfs/dbraw/zinc/94/87/18/220948718.db2.gz KHNXSFWPUXFNJN-MCYOWCNASA-N 0 0 377.491 2.325 50 30 GEEARN C[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000008667540 221048222 /nfs/dbraw/zinc/04/82/22/221048222.db2.gz ANKYXQFKKBZRKM-ZDUSSCGKSA-N 0 0 391.383 2.115 50 30 GEEARN Nc1nnnn1/N=C/c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1 ZINC000008659856 221048542 /nfs/dbraw/zinc/04/85/42/221048542.db2.gz LLCDWOPQLWUKFI-DEDYPNTBSA-N 0 0 399.459 2.026 50 30 GEEARN COc1ccc(-n2nc(C#N)c(N3CCN(c4cccc(OC)c4)CC3)n2)cc1 ZINC000008694295 221049931 /nfs/dbraw/zinc/04/99/31/221049931.db2.gz XPOUOKPAILNIDN-UHFFFAOYSA-N 0 0 390.447 2.483 50 30 GEEARN N#Cc1ccc(NCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)cc1 ZINC000012549497 221204707 /nfs/dbraw/zinc/20/47/07/221204707.db2.gz QPADKVDZTSJRIQ-GOSISDBHSA-N 0 0 375.494 2.319 50 30 GEEARN N#Cc1c(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cn2ccccc12 ZINC000012894169 221242611 /nfs/dbraw/zinc/24/26/11/221242611.db2.gz OHXHGQUGLZVSQE-UHFFFAOYSA-N 0 0 380.473 2.317 50 30 GEEARN N#Cc1ccc(N2CCC(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)nc1 ZINC000012974142 221251391 /nfs/dbraw/zinc/25/13/91/221251391.db2.gz HQNAQNXTRMZWSP-QGZVFWFLSA-N 0 0 378.432 2.126 50 30 GEEARN C[C@H](CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1)NC(=O)c1ccccc1 ZINC000012995753 221254273 /nfs/dbraw/zinc/25/42/73/221254273.db2.gz ZPEHHKKDMPMRNV-GOSISDBHSA-N 0 0 390.487 2.411 50 30 GEEARN CC(N=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O ZINC000013121688 221261565 /nfs/dbraw/zinc/26/15/65/221261565.db2.gz ZNWKPASUJMUIJZ-BUVRLJJBSA-N 0 0 397.483 2.240 50 30 GEEARN CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014197618 221303894 /nfs/dbraw/zinc/30/38/94/221303894.db2.gz MKTJBYSDZMZFDG-GOSISDBHSA-N 0 0 397.456 2.080 50 30 GEEARN COc1ccc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cc1Cc1ccccc1 ZINC000014278058 221308415 /nfs/dbraw/zinc/30/84/15/221308415.db2.gz BODCMKNWOUPLDD-UHFFFAOYSA-N 0 0 376.416 2.299 50 30 GEEARN Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2sccc2C#N)CC1 ZINC000015605499 221337555 /nfs/dbraw/zinc/33/75/55/221337555.db2.gz WJRKKRGFIZWRHL-UHFFFAOYSA-N 0 0 394.478 2.264 50 30 GEEARN O=C1CCCC2=C1[C@@H](c1cccc(Br)c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018199459 221390528 /nfs/dbraw/zinc/39/05/28/221390528.db2.gz VMYYCVWODQQJTN-GFCCVEGCSA-N 0 0 388.221 2.390 50 30 GEEARN CS(=O)(=O)C[C@H]1CCCN(C(=O)CC2=C(c3ccccc3)CCC2=O)C1 ZINC000426510150 533369881 /nfs/dbraw/zinc/36/98/81/533369881.db2.gz LQSPYRLLPWCHTA-HNNXBMFYSA-N 0 0 375.490 2.476 50 30 GEEARN Cc1cnc(CN2C[C@]3(CCCN(c4ccc(C#N)cn4)C3)CCC2=O)cn1 ZINC000077423049 136172091 /nfs/dbraw/zinc/17/20/91/136172091.db2.gz WBVRWCYILVAIKL-OAQYLSRUSA-N 0 0 376.464 2.461 50 30 GEEARN COc1cc(CN2CCN(c3ccc(C#N)cn3)C[C@H]2CCO)cc(OC)c1 ZINC000106988974 136197003 /nfs/dbraw/zinc/19/70/03/136197003.db2.gz SSAJUSQQFFNEHF-GOSISDBHSA-N 0 0 382.464 2.044 50 30 GEEARN COc1cc(CN2CCN(c3cccc(C#N)n3)C[C@H]2CCO)cc(OC)c1 ZINC000107001852 136197058 /nfs/dbraw/zinc/19/70/58/136197058.db2.gz BVZIAUBJHFLSHA-GOSISDBHSA-N 0 0 382.464 2.044 50 30 GEEARN COc1cc(CN2CCN(c3ncccc3C#N)C[C@H]2CCO)cc(OC)c1 ZINC000106944975 136201654 /nfs/dbraw/zinc/20/16/54/136201654.db2.gz NASHDHYAEHAPAC-GOSISDBHSA-N 0 0 382.464 2.044 50 30 GEEARN CCOC(=O)c1sc2ncnc(N(C)CCCc3[nH]nc(N)c3C#N)c2c1C ZINC000029165103 221690059 /nfs/dbraw/zinc/69/00/59/221690059.db2.gz GFFIHQNAUXKSLM-UHFFFAOYSA-N 0 0 399.480 2.422 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2ccc(C(C)(C)C)cc2)c1 ZINC000040050232 221898714 /nfs/dbraw/zinc/89/87/14/221898714.db2.gz JCCHMVRJOZNMJJ-KRWDZBQOSA-N 0 0 384.432 2.244 50 30 GEEARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O ZINC000047347473 221977617 /nfs/dbraw/zinc/97/76/17/221977617.db2.gz NXDTUXGXPQPYJO-IBGZPJMESA-N 0 0 380.360 2.312 50 30 GEEARN N#Cc1cc2n(n1)CCCN(C[C@]1(O)CCCN(CCC3CCCCC3)C1=O)C2 ZINC000067714860 222156271 /nfs/dbraw/zinc/15/62/71/222156271.db2.gz VRBYFDHGFGWQGV-JOCHJYFZSA-N 0 0 399.539 2.284 50 30 GEEARN COC(=O)[C@H](NS(=O)(=O)c1cc(C#N)ccc1C)c1cc(C)c(O)c(C)c1 ZINC000096008949 222370835 /nfs/dbraw/zinc/37/08/35/222370835.db2.gz TVIYGOHHBBSOTG-QGZVFWFLSA-N 0 0 388.445 2.382 50 30 GEEARN N#Cc1cccnc1OC1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000096102892 222379677 /nfs/dbraw/zinc/37/96/77/222379677.db2.gz GDHKDUYECDWKQN-UHFFFAOYSA-N 0 0 375.425 2.466 50 30 GEEARN COc1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)c(OC)cc1Cl ZINC000100418418 222458943 /nfs/dbraw/zinc/45/89/43/222458943.db2.gz RXLAMERNRKZAME-VIFPVBQESA-N 0 0 378.812 2.439 50 30 GEEARN C#CC(C)(C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 ZINC000003050418 518236866 /nfs/dbraw/zinc/23/68/66/518236866.db2.gz NFEIXFDHSIOUSY-UHFFFAOYSA-N 0 0 386.473 2.419 50 30 GEEARN C#CCN1CCCC[C@H]1C(=O)N1CCC(C(=O)NCc2ccc(C)c(F)c2)CC1 ZINC000048332506 518270268 /nfs/dbraw/zinc/27/02/68/518270268.db2.gz TUULWUXMRLGJRK-NRFANRHFSA-N 0 0 399.510 2.477 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2C[C@H]2c2cccc(OCC)c2)c1 ZINC000095463193 518290793 /nfs/dbraw/zinc/29/07/93/518290793.db2.gz IMWSBRSGTGFEOG-VQTJNVASSA-N 0 0 398.484 2.283 50 30 GEEARN C=C(Br)CNC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O ZINC000058407492 518581296 /nfs/dbraw/zinc/58/12/96/518581296.db2.gz BPOWLFVNMWKOGE-QLJPJBMISA-N 0 0 386.290 2.148 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(F)cc2)n(C)c1=O ZINC000013541270 518637305 /nfs/dbraw/zinc/63/73/05/518637305.db2.gz OXONVRVSUUFOJR-ZDUSSCGKSA-N 0 0 383.427 2.400 50 30 GEEARN C=CCN(C(=O)Nc1ccc(N2CCOCC2)cc1C)[C@@H]1CCS(=O)(=O)C1 ZINC000095446495 518735713 /nfs/dbraw/zinc/73/57/13/518735713.db2.gz HQPANWLXTJLMBI-QGZVFWFLSA-N 0 0 393.509 2.039 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[C@H](C)CC3)C[C@H](O)COCC ZINC000036205147 518801122 /nfs/dbraw/zinc/80/11/22/518801122.db2.gz SOHQLOMVALTJQI-KGLIPLIRSA-N 0 0 391.537 2.495 50 30 GEEARN C=CCNC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C ZINC000016794214 518925188 /nfs/dbraw/zinc/92/51/88/518925188.db2.gz HFBWXTZILVEUFA-VNRHNKLVSA-N 0 0 388.464 2.083 50 30 GEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccccc1C ZINC000015019178 519180347 /nfs/dbraw/zinc/18/03/47/519180347.db2.gz JTHLOMWOYJMGOT-UHFFFAOYSA-N 0 0 387.509 2.336 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1 ZINC000005100574 519214353 /nfs/dbraw/zinc/21/43/53/519214353.db2.gz KLQHNGPZIQSQIE-UHFFFAOYSA-N 0 0 394.460 2.356 50 30 GEEARN C=CCn1c(SC[C@@H](O)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032751172 519234662 /nfs/dbraw/zinc/23/46/62/519234662.db2.gz BXHIBWMFCXSVOR-LSDHHAIUSA-N 0 0 379.507 2.192 50 30 GEEARN C=CCn1c2ccccc2n(CCC(=O)NCCCc2ccccc2)c(=O)c1=O ZINC000033272432 519264963 /nfs/dbraw/zinc/26/49/63/519264963.db2.gz HOPJVTAVUATHQT-UHFFFAOYSA-N 0 0 391.471 2.488 50 30 GEEARN CCCN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]CCCOCC)CC1 ZINC000065308258 519855170 /nfs/dbraw/zinc/85/51/70/519855170.db2.gz WKTXLXHBRRSTFI-UHFFFAOYSA-N 0 0 376.501 2.416 50 30 GEEARN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OCC ZINC000016741098 519861385 /nfs/dbraw/zinc/86/13/85/519861385.db2.gz RPZPKWWWUBSXCB-QCKMOMRKSA-N 0 0 382.507 2.487 50 30 GEEARN CC1(C)CC(=O)C(=CNCCN2CCN(CCc3ccccc3)CC2)C(=O)C1 ZINC000100428258 520253504 /nfs/dbraw/zinc/25/35/04/520253504.db2.gz GNGXQWPBXFAYPW-UHFFFAOYSA-N 0 0 383.536 2.278 50 30 GEEARN CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1 ZINC000020028852 520794830 /nfs/dbraw/zinc/79/48/30/520794830.db2.gz HRDHOVKCXYOHBO-HXUWFJFHSA-N 0 0 396.443 2.242 50 30 GEEARN CCOC(=O)c1c(=O)n(N=Cc2ccccc2)[n-][n+]1CC(=O)c1ccc(C)cc1 ZINC000033436106 521415304 /nfs/dbraw/zinc/41/53/04/521415304.db2.gz BDYDURKNFFDORT-LPYMAVHISA-O 0 0 393.423 2.126 50 30 GEEARN COc1cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)ccc1O ZINC000002125989 521984236 /nfs/dbraw/zinc/98/42/36/521984236.db2.gz PTMWYYLKJMNQSR-UDWIEESQSA-N 0 0 384.417 2.099 50 30 GEEARN O=C(CO/N=C1\CCCc2nonc21)Nc1ccc(C(=O)N2CCCCC2)cc1 ZINC000004744148 534603864 /nfs/dbraw/zinc/60/38/64/534603864.db2.gz AFEKFTAGSNZWFO-CJLVFECKSA-N 0 0 397.435 2.391 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1 ZINC000103888006 523789823 /nfs/dbraw/zinc/78/98/23/523789823.db2.gz WJYFSFISXQCGNQ-GHNGSUTGSA-N 0 0 382.416 2.467 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccnc1 ZINC000102932360 523790538 /nfs/dbraw/zinc/79/05/38/523790538.db2.gz GXEIWADTFUMMLA-SELCWUDQSA-N 0 0 382.416 2.467 50 30 GEEARN COc1ccc(C)cc1N1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009580485 523818748 /nfs/dbraw/zinc/81/87/48/523818748.db2.gz XBQQZLCUZDSRLK-VWJITQGSSA-N 0 0 380.491 2.015 50 30 GEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005341573 524018092 /nfs/dbraw/zinc/01/80/92/524018092.db2.gz GRGFEWGMUYJDHN-LHANULRTSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)C(C)C ZINC000032954696 525057731 /nfs/dbraw/zinc/05/77/31/525057731.db2.gz VBQXSZXUZKSIFS-WIYYLYMNSA-N 0 0 387.480 2.347 50 30 GEEARN Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2n[nH]c(C(F)(F)F)n2)no1 ZINC000036744344 525208105 /nfs/dbraw/zinc/20/81/05/525208105.db2.gz XRNRDNKMOYQQKS-ZCFIWIBFSA-N 0 0 378.336 2.468 50 30 GEEARN Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2n[nH]c(C(F)(F)F)n2)no1 ZINC000036744346 525228523 /nfs/dbraw/zinc/22/85/23/525228523.db2.gz XRNRDNKMOYQQKS-LURJTMIESA-N 0 0 378.336 2.468 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNC(C)=O)cc1 ZINC000102800479 525383319 /nfs/dbraw/zinc/38/33/19/525383319.db2.gz LJHDYAKLVYEFRO-WOOAAIBNSA-N 0 0 394.427 2.253 50 30 GEEARN CSCCCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](C#N)C2)c1 ZINC000095357786 525474975 /nfs/dbraw/zinc/47/49/75/525474975.db2.gz KQOOFBVHQNLGNI-AWEZNQCLSA-N 0 0 381.523 2.094 50 30 GEEARN C[C@H](OC(=O)COc1ccc2ccc(=O)oc2c1)C(=O)NC1(C#N)CCCCC1 ZINC000010989470 525884710 /nfs/dbraw/zinc/88/47/10/525884710.db2.gz MJXRCAWMYICCHF-AWEZNQCLSA-N 0 0 398.415 2.446 50 30 GEEARN N#CCc1ccc(OC[C@@H](O)CN2CCN(CCOc3ccccc3)CC2)cc1 ZINC000025231097 526485570 /nfs/dbraw/zinc/48/55/70/526485570.db2.gz PZBKTPWIBFZNKI-NRFANRHFSA-N 0 0 395.503 2.189 50 30 GEEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc3ccccc3s2)cc1 ZINC000005427151 526682401 /nfs/dbraw/zinc/68/24/01/526682401.db2.gz KBVZWZJXINTQFO-UHFFFAOYSA-N 0 0 387.442 2.190 50 30 GEEARN Cc1occc1-c1nnc(SCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)o1 ZINC000095460209 526796729 /nfs/dbraw/zinc/79/67/29/526796729.db2.gz HMBCHNPTFSDMOP-OAHLLOKOSA-N 0 0 389.481 2.423 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1 ZINC000019338365 526833849 /nfs/dbraw/zinc/83/38/49/526833849.db2.gz AAKBSCXZPVCOEH-KRWDZBQOSA-N 0 0 399.472 2.054 50 30 GEEARN O=C(N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000071788225 526865358 /nfs/dbraw/zinc/86/53/58/526865358.db2.gz MOJNKVWQJKPXCT-KRWDZBQOSA-N 0 0 396.399 2.131 50 30 in-vitro GEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000102803139 526951860 /nfs/dbraw/zinc/95/18/60/526951860.db2.gz RLDHVMHVUOJGRX-HVESIFNPSA-N 0 0 382.372 2.399 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1 ZINC000102884491 526952457 /nfs/dbraw/zinc/95/24/57/526952457.db2.gz SRWXKHFTYPGCLA-UYTDBDHRSA-N 0 0 391.420 2.318 50 30 GEEARN CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009423909 528695778 /nfs/dbraw/zinc/69/57/78/528695778.db2.gz URGOWWRKKVHSGO-ZMKIWPPZSA-N 0 0 382.507 2.487 50 30 GEEARN NC(=NOCC(=O)NCc1ccc(F)cc1)c1cccnc1N1CCCCC1 ZINC000048325245 570236107 /nfs/dbraw/zinc/23/61/07/570236107.db2.gz HCKLWKHHNLRSAH-UHFFFAOYSA-N 0 0 385.443 2.164 50 30 GEEARN CN(Cc1ccsc1)C(=O)CON=C(N)c1ccc(N2CCCCC2)nc1 ZINC000048333935 570238085 /nfs/dbraw/zinc/23/80/85/570238085.db2.gz WZDBRWROYHOJSF-UHFFFAOYSA-N 0 0 387.509 2.429 50 30 GEEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(F)cc1 ZINC000015306669 570247157 /nfs/dbraw/zinc/24/71/57/570247157.db2.gz RNKCJFOKJLSLEY-IKVWTGGYSA-N 0 0 390.407 2.324 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1 ZINC000001179145 570254768 /nfs/dbraw/zinc/25/47/68/570254768.db2.gz QEKPQOASHWQQPT-UDWIEESQSA-N 0 0 389.477 2.211 50 30 GEEARN CC(=O)CC[C@@H]1C(=O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@H](O)[C@@H]1C=O)OCCO4 ZINC000254578002 570273935 /nfs/dbraw/zinc/27/39/35/570273935.db2.gz UWEKHUACAASNGY-MJNRMZHSSA-N 0 0 390.476 2.226 50 30 GEEARN C=CCNC(=O)CN1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1 ZINC000022916052 570297009 /nfs/dbraw/zinc/29/70/09/570297009.db2.gz JHKKVAQJUQTIOG-UHFFFAOYSA-N 0 0 398.551 2.272 50 30 GEEARN C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C ZINC000025725790 570304768 /nfs/dbraw/zinc/30/47/68/570304768.db2.gz SUZLHDUTVMZSEV-WESICCPUSA-N 0 0 394.508 2.405 50 30 in-vitro GEEARN O=C1Nc2ccc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)c3cccc1c23 ZINC000002841383 570306993 /nfs/dbraw/zinc/30/69/93/570306993.db2.gz RCCFEZINQZLNMD-UHFFFAOYSA-N 0 0 394.364 2.322 50 30 GEEARN CCOC(=O)c1c(C)oc2ncn(CC(=O)N(CC#N)c3ccccc3)c(=O)c21 ZINC000023106893 570344144 /nfs/dbraw/zinc/34/41/44/570344144.db2.gz LYRYVZHHYOMCOI-UHFFFAOYSA-N 0 0 394.387 2.031 50 30 GEEARN CN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)CC1 ZINC000004860027 570349851 /nfs/dbraw/zinc/34/98/51/570349851.db2.gz ZYJPVFDRANCLQX-KRWDZBQOSA-N 0 0 392.507 2.438 50 30 GEEARN COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)NC1(C#N)CCCC1 ZINC000008092852 570356963 /nfs/dbraw/zinc/35/69/63/570356963.db2.gz ANUKPAOVAUZPRB-UHFFFAOYSA-N 0 0 378.860 2.171 50 30 GEEARN COc1cccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004291631 570365767 /nfs/dbraw/zinc/36/57/67/570365767.db2.gz AEWCSQKOCULUPA-MRXNPFEDSA-N 0 0 395.459 2.293 50 30 GEEARN N#CC1(NC(=O)COC(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCCC1 ZINC000012962364 570372966 /nfs/dbraw/zinc/37/29/66/570372966.db2.gz DLWSUGOZRHUYEB-UHFFFAOYSA-N 0 0 378.812 2.149 50 30 GEEARN COc1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000004979709 570388595 /nfs/dbraw/zinc/38/85/95/570388595.db2.gz FNJLRRABUMHYQC-UHFFFAOYSA-N 0 0 385.332 2.036 50 30 GEEARN N#Cc1c(SCC(=O)NCc2ccc(F)cc2)sc2c1[nH]c(=O)[nH]c2=O ZINC000004987710 570389316 /nfs/dbraw/zinc/38/93/16/570389316.db2.gz SAEJGAWQFRXVSY-UHFFFAOYSA-N 0 0 390.421 2.109 50 30 GEEARN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000004756133 570403784 /nfs/dbraw/zinc/40/37/84/570403784.db2.gz DDISSTXRFOTNQX-IBGZPJMESA-N 0 0 396.443 2.499 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 ZINC000004784869 570405698 /nfs/dbraw/zinc/40/56/98/570405698.db2.gz WRFQAHYSRRZJSA-MRXNPFEDSA-N 0 0 398.434 2.425 50 30 GEEARN COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O ZINC000005093820 570415773 /nfs/dbraw/zinc/41/57/73/570415773.db2.gz GNLYYCVNUDCIJR-DEDYPNTBSA-N 0 0 383.456 2.232 50 30 GEEARN COc1ccc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC ZINC000252628395 570420053 /nfs/dbraw/zinc/42/00/53/570420053.db2.gz SPBAGCQZYBVWFD-UHFFFAOYSA-N 0 0 379.394 2.233 50 30 GEEARN N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000006471952 570443269 /nfs/dbraw/zinc/44/32/69/570443269.db2.gz UBUSJKRLRFFLGZ-UHFFFAOYSA-N 0 0 389.389 2.280 50 30 GEEARN C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 ZINC000006543041 570472222 /nfs/dbraw/zinc/47/22/22/570472222.db2.gz QPLDPFWIARZSPT-UHFFFAOYSA-N 0 0 388.489 2.497 50 30 GEEARN COC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 ZINC000005255272 570530274 /nfs/dbraw/zinc/53/02/74/570530274.db2.gz SOOLUXZHCROTKP-UHFFFAOYSA-N 0 0 384.417 2.095 50 30 GEEARN Cc1oc(NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C#N)c1C ZINC000022806694 570550216 /nfs/dbraw/zinc/55/02/16/570550216.db2.gz WRIWXIPEIYCJMV-UHFFFAOYSA-N 0 0 377.448 2.396 50 30 GEEARN C=CCN1C(=O)/C(=C\c2ccc(OS(C)(=O)=O)c(OC)c2)SC1=S ZINC000002987978 570550361 /nfs/dbraw/zinc/55/03/61/570550361.db2.gz PXOQHCZNSBSPTB-UKTHLTGXSA-N 0 0 385.488 2.421 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1 ZINC000009411171 570557376 /nfs/dbraw/zinc/55/73/76/570557376.db2.gz AFVJXQNWOSSYII-INIZCTEOSA-N 0 0 391.420 2.474 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000005377410 570569707 /nfs/dbraw/zinc/56/97/07/570569707.db2.gz DLNYDZSUVYCYMQ-VWJITQGSSA-N 0 0 398.506 2.105 50 30 GEEARN N#CCc1cc(C(F)(F)F)c(=O)n(CCCN2C(=O)c3ccccc3C2=O)n1 ZINC000225553086 570587585 /nfs/dbraw/zinc/58/75/85/570587585.db2.gz ZOYNCUQHRITISS-UHFFFAOYSA-N 0 0 390.321 2.014 50 30 GEEARN N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3N3CCCN23)cc1 ZINC000138555962 570615392 /nfs/dbraw/zinc/61/53/92/570615392.db2.gz GEBCXLNDDIGKHM-IPMKNSEASA-N 0 0 376.391 2.233 50 30 GEEARN COC(=O)[C@H](C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2 ZINC000033012273 570625390 /nfs/dbraw/zinc/62/53/90/570625390.db2.gz UPEBRRSYMVKFNF-LBPRGKRZSA-N 0 0 391.493 2.295 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1 ZINC000006880460 570671022 /nfs/dbraw/zinc/67/10/22/570671022.db2.gz PLJKXEJVGHFEIC-AATRIKPKSA-N 0 0 387.486 2.166 50 30 GEEARN CC(C)c1noc(-c2cn([C@@H]3CCN(C(=O)c4cccc(C#N)c4)C3)nn2)n1 ZINC000169777996 570686885 /nfs/dbraw/zinc/68/68/85/570686885.db2.gz GTHVKDANMCYKCQ-OAHLLOKOSA-N 0 0 377.408 2.410 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cccc(OC)c2)n(C)c1=O ZINC000004386377 570730614 /nfs/dbraw/zinc/73/06/14/570730614.db2.gz ZJPJNCPCDAIPFW-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN COc1cccc(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000013059789 570744615 /nfs/dbraw/zinc/74/46/15/570744615.db2.gz ONBKYKGVDLLWFZ-UHFFFAOYSA-N 0 0 387.461 2.347 50 30 GEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C\C(=O)OCC)cc1 ZINC000005897627 570801714 /nfs/dbraw/zinc/80/17/14/570801714.db2.gz KODFPUCSQAAGOS-QXMHVHEDSA-N 0 0 378.450 2.107 50 30 GEEARN CN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccccc1C#N ZINC000005933120 570804915 /nfs/dbraw/zinc/80/49/15/570804915.db2.gz OFXPLEMBJHXRGH-UHFFFAOYSA-N 0 0 383.351 2.235 50 30 GEEARN C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)cc2)C1=O ZINC000007166404 570808916 /nfs/dbraw/zinc/80/89/16/570808916.db2.gz NHZQGRICRQIJGC-OAQYLSRUSA-N 0 0 376.416 2.440 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225061 570816576 /nfs/dbraw/zinc/81/65/76/570816576.db2.gz GAOXBPQNSSAYMA-HJUNTIBCSA-N 0 0 384.910 2.166 50 30 GEEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)cc1 ZINC000104218412 570897511 /nfs/dbraw/zinc/89/75/11/570897511.db2.gz NXFMUZXQXJOTLM-LFVOPCPISA-N 0 0 396.443 2.342 50 30 GEEARN C=CCN(Cc1nc(=O)c2c3c(sc2[nH]1)C[C@@H](C)CC3)C[C@H](O)COCC ZINC000104989612 570911719 /nfs/dbraw/zinc/91/17/19/570911719.db2.gz SOHQLOMVALTJQI-KBPBESRZSA-N 0 0 391.537 2.495 50 30 GEEARN COCCCNC(=O)c1c(N)n(N=Cc2ccco2)c2nc3ccccc3nc21 ZINC000252452625 570958790 /nfs/dbraw/zinc/95/87/90/570958790.db2.gz RWTALLTWFDVYHS-UHFFFAOYSA-N 0 0 392.419 2.408 50 30 GEEARN CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2s1 ZINC000033298944 570962965 /nfs/dbraw/zinc/96/29/65/570962965.db2.gz ZKHDSNZXGWHTKM-UHFFFAOYSA-N 0 0 393.471 2.372 50 30 GEEARN CN1C(=O)C(O)=C(C(=O)Cc2nc3ccccc3oc2=O)[C@H]1c1ccccc1 ZINC000001413232 570991706 /nfs/dbraw/zinc/99/17/06/570991706.db2.gz FNDDEVHZRMHUGR-GOSISDBHSA-N 0 0 376.368 2.325 50 30 GEEARN C[C@@H](ON=Cc1ccccc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 ZINC000252604893 571006733 /nfs/dbraw/zinc/00/67/33/571006733.db2.gz GEWHHMKHFXVGSP-OAHLLOKOSA-N 0 0 397.431 2.242 50 30 GEEARN N#CCOC(=O)[C@@H]1CS[C@@]2(c3ccc(Br)cc3)CCC(=O)N12 ZINC000003302897 642321885 /nfs/dbraw/zinc/32/18/85/642321885.db2.gz CLVBMCZOPIGILB-SWLSCSKDSA-N 0 0 381.251 2.406 50 30 GEEARN O=S1(=O)O[C@H]([C@@H](O)C(Cl)(Cl)Cl)[C@@H](C(Cl)(Cl)Cl)O1 ZINC000101356976 643105009 /nfs/dbraw/zinc/10/50/09/643105009.db2.gz MUAVTNHZBZQHSZ-RBVZJJKUSA-N 0 0 388.867 2.117 50 30 GEEARN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(=S)Nc1ccccc1 ZINC000254482146 645572619 /nfs/dbraw/zinc/57/26/19/645572619.db2.gz BEWQTVKDUAZHKL-UHFFFAOYSA-N 0 0 376.463 2.130 50 30 GEEARN N#Cc1ccccc1S(=O)(=O)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 ZINC000217669479 222581963 /nfs/dbraw/zinc/58/19/63/222581963.db2.gz DPBCCTBFILTIQJ-KRWDZBQOSA-N 0 0 379.445 2.452 50 30 GEEARN COc1cc[nH]c(=NNC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)n1 ZINC000328592797 231045711 /nfs/dbraw/zinc/04/57/11/231045711.db2.gz WEKYWAVOESVVOO-UHFFFAOYSA-N 0 0 377.767 2.499 50 30 GEEARN COCCn1cnnc1CN(C)C(=O)c1cccc(-c2ncccc2C#N)c1 ZINC000426535688 231236988 /nfs/dbraw/zinc/23/69/88/231236988.db2.gz JFSOAYBRPMMWKP-UHFFFAOYSA-N 0 0 376.420 2.130 50 30 GEEARN N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225489918 222679414 /nfs/dbraw/zinc/67/94/14/222679414.db2.gz BTCNMOJPUXBQBF-CYBMUJFWSA-N 0 0 378.841 2.234 50 30 GEEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)C1CC1 ZINC000005243945 531518402 /nfs/dbraw/zinc/51/84/02/531518402.db2.gz SOSRZSUIANZWSB-WFDFJMSYSA-N 0 0 388.873 2.491 50 30 GEEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1OC ZINC000005369950 531518920 /nfs/dbraw/zinc/51/89/20/531518920.db2.gz DDDMKQGWCBEXFO-XMPKOVAPSA-N 0 0 388.898 2.360 50 30 GEEARN COc1ccc(S(=O)(=O)O[C@H](C)C(F)(F)[N+](=O)[O-])cc1Br ZINC000002765401 531505989 /nfs/dbraw/zinc/50/59/89/531505989.db2.gz ASLTZGNPHGAPNQ-ZCFIWIBFSA-N 0 0 390.158 2.421 50 30 GEEARN CCCCOc1cccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009423912 531551153 /nfs/dbraw/zinc/55/11/53/531551153.db2.gz URGOWWRKKVHSGO-VAVLMQFESA-N 0 0 382.507 2.487 50 30 GEEARN Cc1cc(C)n2nc(N(CC#N)S(=O)(=O)c3ccc(Cl)cc3)nc2n1 ZINC000021660034 531588602 /nfs/dbraw/zinc/58/86/02/531588602.db2.gz ZUDBFUHVZBLRPE-UHFFFAOYSA-N 0 0 376.829 2.113 50 30 GEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3ncccc3Cl)CC2)o1 ZINC000032816687 531655970 /nfs/dbraw/zinc/65/59/70/531655970.db2.gz RCINLYTXVCILHB-UHFFFAOYSA-N 0 0 377.857 2.344 50 30 GEEARN O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)NO ZINC000090480082 531924312 /nfs/dbraw/zinc/92/43/12/531924312.db2.gz POQJATZIAZBHDU-UHFFFAOYSA-N 0 0 389.256 2.150 50 30 GEEARN COc1cc(C=NN2C(=S)N=NC2c2cccnc2)cc(OC)c1OC(C)=O ZINC000001475341 212247126 /nfs/dbraw/zinc/24/71/26/212247126.db2.gz FVIVWFQZZXBRIC-AWQFTUOYSA-N 0 0 399.432 2.454 50 30 GEEARN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000001317135 212235928 /nfs/dbraw/zinc/23/59/28/212235928.db2.gz CHJNOUGNUNQZAH-HNNXBMFYSA-N 0 0 389.404 2.177 50 30 GEEARN CCOC(=O)[C@@]1(C#N)[C@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000000982110 212200953 /nfs/dbraw/zinc/20/09/53/212200953.db2.gz KKGGNFRPXOFJLG-VCDBLXLWSA-N 0 0 375.421 2.381 50 30 GEEARN COc1ccc(Cl)cc1N1CC(=O)C(c2nc3ccccc3c(=O)[nH]2)=C1N ZINC000000939955 212196506 /nfs/dbraw/zinc/19/65/06/212196506.db2.gz CTIDYMVYNJGJJQ-UHFFFAOYSA-N 0 0 382.807 2.302 50 30 GEEARN Cn1c2ccccc2nc1-c1c(N)n(C[C@@H]2CCCO2)c2nc(C#N)c(C#N)nc12 ZINC000000952398 212200105 /nfs/dbraw/zinc/20/01/05/212200105.db2.gz QQVUPNILRXGJRD-LBPRGKRZSA-N 0 0 398.430 2.490 50 30 GEEARN C=CCSc1nnc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)s1 ZINC000016685362 212099848 /nfs/dbraw/zinc/09/98/48/212099848.db2.gz QYEOFBINRMAKLA-HWPZZCPQSA-N 0 0 395.510 2.255 50 30 GEEARN CC(C)(O)C#Cc1ccc(CN2CC(=O)N(C3CCCCC3)C[C@@H](O)C2)cc1 ZINC000014742165 212099691 /nfs/dbraw/zinc/09/96/91/212099691.db2.gz IYVGEOCMKYYIAZ-NRFANRHFSA-N 0 0 384.520 2.147 50 30 GEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1 ZINC000004621815 212079903 /nfs/dbraw/zinc/07/99/03/212079903.db2.gz NGPKBJIWYWVEEZ-UHFFFAOYSA-N 0 0 379.507 2.272 50 30 GEEARN C=CCn1c(SCC(=O)NC(N)=O)nc2sc3c(c2c1=O)CCCCC3 ZINC000003597804 220659772 /nfs/dbraw/zinc/65/97/72/220659772.db2.gz XZHLJVURDORWRD-UHFFFAOYSA-N 0 0 392.506 2.200 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(F)c1 ZINC000004291624 220702005 /nfs/dbraw/zinc/70/20/05/220702005.db2.gz OTJRCMVQTAZAOA-HNNXBMFYSA-N 0 0 383.423 2.424 50 30 GEEARN C[C@@H](C(=O)Nc1cc(Cl)ccc1C#N)N1C(=O)c2ccccc2S1(=O)=O ZINC000004940748 220795198 /nfs/dbraw/zinc/79/51/98/220795198.db2.gz YTVJPYJEWZLGHN-JTQLQIEISA-N 0 0 389.820 2.383 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005425886 220868468 /nfs/dbraw/zinc/86/84/68/220868468.db2.gz XSULBANZPFBFGZ-UPICTINUSA-N 0 0 396.490 2.063 50 30 GEEARN C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000007018848 220983573 /nfs/dbraw/zinc/98/35/73/220983573.db2.gz OWDZOWUJBAJZSG-SFHVURJKSA-N 0 0 388.855 2.450 50 30 GEEARN CCCn1c(=O)[nH]c(=O)c2c(C(=O)O[C@H](C)C#N)cc(-c3ccccc3)nc21 ZINC000007976599 221017531 /nfs/dbraw/zinc/01/75/31/221017531.db2.gz LLIDKYXPSSNOFA-GFCCVEGCSA-N 0 0 378.388 2.231 50 30 GEEARN N#Cc1ccsc1NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O ZINC000008777485 221058351 /nfs/dbraw/zinc/05/83/51/221058351.db2.gz CRMYAVDAAKVPSF-HNNXBMFYSA-N 0 0 393.428 2.203 50 30 GEEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000009086784 221069933 /nfs/dbraw/zinc/06/99/33/221069933.db2.gz UCSZSUXOIZXUQL-UHFFFAOYSA-N 0 0 397.347 2.464 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)CCC4)CC2)cc1 ZINC000012767852 221229382 /nfs/dbraw/zinc/22/93/82/221229382.db2.gz MUXSJLDJWVLKSA-UHFFFAOYSA-N 0 0 395.484 2.194 50 30 GEEARN C[C@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000012872901 221240499 /nfs/dbraw/zinc/24/04/99/221240499.db2.gz PQSOWKQFOOPKGB-YVEFUNNKSA-N 0 0 379.372 2.218 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 ZINC000014135395 221299521 /nfs/dbraw/zinc/29/95/21/221299521.db2.gz JPYDKIJHOWAJGA-LJQANCHMSA-N 0 0 392.434 2.468 50 30 GEEARN N#Cc1ccc(CN2CCc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 ZINC000015401363 221336532 /nfs/dbraw/zinc/33/65/32/221336532.db2.gz QEHBHOJDIZDWII-UHFFFAOYSA-N 0 0 383.473 2.142 50 30 GEEARN Cc1cnc(CN2C[C@]3(CCCN(c4cccc(C#N)n4)C3)CCC2=O)cn1 ZINC000077408063 136172045 /nfs/dbraw/zinc/17/20/45/136172045.db2.gz PSVPCXKGXKQWPO-OAQYLSRUSA-N 0 0 376.464 2.461 50 30 GEEARN COc1cccc(OC)c1OCCN1CCN(c2ccccc2C#N)C(=O)C1 ZINC000092081046 136177548 /nfs/dbraw/zinc/17/75/48/136177548.db2.gz CTCXCRDYQVMQLJ-UHFFFAOYSA-N 0 0 381.432 2.303 50 30 GEEARN COc1ccc(S(=O)(=O)NC[C@H]2CCCN(c3cccc(C#N)n3)C2)cc1 ZINC000095504403 136180195 /nfs/dbraw/zinc/18/01/95/136180195.db2.gz OAHACIYWTVEXPG-OAHLLOKOSA-N 0 0 386.477 2.157 50 30 GEEARN COCCc1nc2ccc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cc2o1 ZINC000095530796 136181909 /nfs/dbraw/zinc/18/19/09/136181909.db2.gz GBJPKFRBXSSZOK-UHFFFAOYSA-N 0 0 391.431 2.246 50 30 GEEARN CCOC(=O)c1nn(-c2cccc(I)c2)c(N)c1C#N ZINC000038537379 221879902 /nfs/dbraw/zinc/87/99/02/221879902.db2.gz SWSBKUAZDUMVBE-UHFFFAOYSA-N 0 0 382.161 2.107 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@@H]1COc2ccccc2C1 ZINC000035349172 221818688 /nfs/dbraw/zinc/81/86/88/221818688.db2.gz XLJWPCUTFMLFCT-HNNXBMFYSA-N 0 0 399.472 2.347 50 30 GEEARN CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000058224335 222046171 /nfs/dbraw/zinc/04/61/71/222046171.db2.gz VNBZDMZZVOOWAH-QGZVFWFLSA-N 0 0 375.494 2.217 50 30 GEEARN N#Cc1ccc(NC(=O)c2nn(CCN3CCOCC3)c3ccccc32)cc1 ZINC000065254969 222117966 /nfs/dbraw/zinc/11/79/66/222117966.db2.gz WFHKFJWZADGDDF-UHFFFAOYSA-N 0 0 375.432 2.492 50 30 GEEARN COc1ccccc1OCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000065614263 222135486 /nfs/dbraw/zinc/13/54/86/222135486.db2.gz ZFMXCPRIYMMHNK-INIZCTEOSA-N 0 0 397.456 2.486 50 30 GEEARN COc1ccc(-n2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000071405909 222182984 /nfs/dbraw/zinc/18/29/84/222182984.db2.gz CBCJLFVGCSBXMO-UHFFFAOYSA-N 0 0 390.447 2.483 50 30 GEEARN N#Cc1cc(F)cc(C(=O)N2CCc3c(=O)[nH]c(-c4cccnc4)nc3C2)c1 ZINC000071707956 222186867 /nfs/dbraw/zinc/18/68/67/222186867.db2.gz OQWPRQJMJOWSOW-UHFFFAOYSA-N 0 0 375.363 2.041 50 30 GEEARN CN(Cc1nccs1)C(=O)C[C@@H]1COCCN1C(=O)Nc1cccc(C#N)c1 ZINC000072424415 222259226 /nfs/dbraw/zinc/25/92/26/222259226.db2.gz XLMXCCYFXQLIHT-MRXNPFEDSA-N 0 0 399.476 2.296 50 30 GEEARN COc1cc(C#N)ccc1OCCCC(=O)Nc1ccc(C(=O)NCCO)cc1 ZINC000095979868 222367582 /nfs/dbraw/zinc/36/75/82/222367582.db2.gz HNTNBKXZSVXIBH-UHFFFAOYSA-N 0 0 397.431 2.087 50 30 GEEARN N#Cc1cccc(C(=O)N2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)c1 ZINC000096105629 222382478 /nfs/dbraw/zinc/38/24/78/222382478.db2.gz ASVGZCLKBGAZPV-UHFFFAOYSA-N 0 0 388.427 2.285 50 30 GEEARN CC(C)(C)OC(=O)N1CCN(C(=O)CSCc2ccccn2)[C@@H](C#N)C1 ZINC000079019120 518809465 /nfs/dbraw/zinc/80/94/65/518809465.db2.gz XQPFTYWEOSKSAV-HNNXBMFYSA-N 0 0 376.482 2.286 50 30 GEEARN C=CCN1CC[C@]2(CN(C(=O)c3ccc(C(C)=O)s3)CCN2C)CCC1=O ZINC000095359210 518867484 /nfs/dbraw/zinc/86/74/84/518867484.db2.gz ONIRPAXLYDHKOE-FQEVSTJZSA-N 0 0 389.521 2.276 50 30 GEEARN C=CCN1c2ccccc2/C(=c2/sc3nc(-c4cccs4)nn3c2=O)C1=O ZINC000016805821 518877964 /nfs/dbraw/zinc/87/79/64/518877964.db2.gz PWTSKRGWHZJGOA-PFONDFGASA-N 0 0 392.465 2.330 50 30 GEEARN CC#CCN(Cc1ccco1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccs1 ZINC000055369035 519337194 /nfs/dbraw/zinc/33/71/94/519337194.db2.gz VZDJZUWVOVWMSW-SFHVURJKSA-N 0 0 385.489 2.084 50 30 GEEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl ZINC000000870911 519369224 /nfs/dbraw/zinc/36/92/24/519369224.db2.gz RFFFLPMGVGYHSH-QGZVFWFLSA-N 0 0 378.856 2.347 50 30 GEEARN CC(=O)NC1=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O ZINC000019943888 519643075 /nfs/dbraw/zinc/64/30/75/519643075.db2.gz FTWCUMNNYGYTJJ-UHFFFAOYSA-N 0 0 389.455 2.231 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Oc1ncn(NC(N)=O)c(=N)c1[C@@H]2c1cccs1 ZINC000017247536 520271155 /nfs/dbraw/zinc/27/11/55/520271155.db2.gz WDKLUUYPORTBSP-CYBMUJFWSA-N 0 0 385.449 2.214 50 30 GEEARN CCN(CC)C(=O)CSc1nnc(NN=C(C)c2ccc3c(c2)OCO3)[nH]1 ZINC000020608566 520492227 /nfs/dbraw/zinc/49/22/27/520492227.db2.gz VZWSMOOYSYEPHH-YBFXNURJSA-N 0 0 390.469 2.330 50 30 GEEARN CCOC(=O)c1ccc(N2CC[C@H](CN=Nc3ncnc(N)c3[N+](=O)[O-])C2)cc1 ZINC000026802630 521489429 /nfs/dbraw/zinc/48/94/29/521489429.db2.gz SIFCJCAGTQODNJ-JZKLSJHFSA-N 0 0 399.411 2.068 50 30 GEEARN COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000013809941 523343273 /nfs/dbraw/zinc/34/32/73/523343273.db2.gz IARLRNWNOALTBP-XHSDSOJGSA-N 0 0 397.479 2.003 50 30 GEEARN COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004812070 523354044 /nfs/dbraw/zinc/35/40/44/523354044.db2.gz IARLRNWNOALTBP-BZUAXINKSA-N 0 0 397.479 2.003 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000013571763 523820445 /nfs/dbraw/zinc/82/04/45/523820445.db2.gz LIYAUHWLYPEMEU-SWUWCQCXSA-N 0 0 396.490 2.063 50 30 GEEARN COc1ccc(Cc2nc(NC(=O)Cn3cnc4sccc4c3=O)n[nH]2)cc1 ZINC000095472981 524162718 /nfs/dbraw/zinc/16/27/18/524162718.db2.gz MNIAIEKJCKFSHX-UHFFFAOYSA-N 0 0 396.432 2.464 50 30 GEEARN COc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012845533 524385960 /nfs/dbraw/zinc/38/59/60/524385960.db2.gz YGEBODCLJJBQHS-UHFFFAOYSA-N 0 0 387.461 2.347 50 30 GEEARN Cc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1C ZINC000005879111 524568117 /nfs/dbraw/zinc/56/81/17/524568117.db2.gz QVVFJBHSVDOEHI-IERDGZPVSA-N 0 0 385.464 2.254 50 30 GEEARN COc1ccc(OC)c(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)c1 ZINC000006642006 524802720 /nfs/dbraw/zinc/80/27/20/524802720.db2.gz NSRZKENGJRJJAQ-FYJGNVAPSA-N 0 0 398.444 2.402 50 30 GEEARN COc1ccc2c(/C=C3/C(=O)c4ccccc4S(=O)(=O)N3CCO)c[nH]c2c1 ZINC000032059994 525494494 /nfs/dbraw/zinc/49/44/94/525494494.db2.gz XZNYLCBLHTVOAH-ZDLGFXPLSA-N 0 0 398.440 2.397 50 30 GEEARN Cc1ccc(S(=O)(=O)NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020407201 525566871 /nfs/dbraw/zinc/56/68/71/525566871.db2.gz QQHVHLISJXOZDF-GZTJUZNOSA-N 0 0 392.393 2.209 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000005595837 525788100 /nfs/dbraw/zinc/78/81/00/525788100.db2.gz XFYQFZOTEGNNLD-LFVOPCPISA-N 0 0 396.443 2.342 50 30 GEEARN C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000005813017 525894452 /nfs/dbraw/zinc/89/44/52/525894452.db2.gz PKFCKCUYTGLICI-GFCCVEGCSA-N 0 0 395.371 2.451 50 30 GEEARN N#CCSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1 ZINC000024922611 526477806 /nfs/dbraw/zinc/47/78/06/526477806.db2.gz YDWROHHIJPONGR-UHFFFAOYSA-N 0 0 388.518 2.204 50 30 GEEARN N#CCc1c(C#N)c(N)nc(N2CCN(C/C=C\c3ccccc3)CC2)c1C#N ZINC000035154629 526481273 /nfs/dbraw/zinc/48/12/73/526481273.db2.gz DFDUPTBCGKNUKR-DAXSKMNVSA-N 0 0 383.459 2.309 50 30 GEEARN O=C(N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 ZINC000071788249 527001787 /nfs/dbraw/zinc/00/17/87/527001787.db2.gz MOJNKVWQJKPXCT-QGZVFWFLSA-N 0 0 396.399 2.131 50 30 in-vitro GEEARN Cn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1cnccn1 ZINC000003364644 527080776 /nfs/dbraw/zinc/08/07/76/527080776.db2.gz OFMCBRCEOCNFKH-UHFFFAOYSA-N 0 0 379.449 2.311 50 30 GEEARN C=CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(Cl)c2)c2ccccc21 ZINC000033268774 527284659 /nfs/dbraw/zinc/28/46/59/527284659.db2.gz XNVNNTUUHHFHDP-UHFFFAOYSA-N 0 0 383.835 2.319 50 30 GEEARN C=CCn1c(=O)c2nc(C(=O)NCC(F)F)cn2cc1-c1ccc(F)cc1 ZINC000072421771 527286615 /nfs/dbraw/zinc/28/66/15/527286615.db2.gz KTQOSZMSIFXYNH-UHFFFAOYSA-N 0 0 376.338 2.483 50 30 GEEARN O=C(NC(=S)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1CCCC1 ZINC000035461967 527462828 /nfs/dbraw/zinc/46/28/28/527462828.db2.gz OHYVRYPUVZCLAD-UHFFFAOYSA-N 0 0 394.522 2.160 50 30 GEEARN C=CCn1c2ccccc2nc1SCC(=O)NN1C(=O)N[C@@](C)(CC)C1=O ZINC000025057793 570304161 /nfs/dbraw/zinc/30/41/61/570304161.db2.gz PPBRDENTPOOEJA-SFHVURJKSA-N 0 0 387.465 2.066 50 30 GEEARN C[C@@H](NC(=O)C(C)(C)C)C(=O)OCC(=O)N(CCC#N)c1ccccc1F ZINC000022989402 570339879 /nfs/dbraw/zinc/33/98/79/570339879.db2.gz AQSXVMCEEXOBKV-CYBMUJFWSA-N 0 0 377.416 2.166 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@H]1Cc2ccccc2O1 ZINC000035286933 570351550 /nfs/dbraw/zinc/35/15/50/570351550.db2.gz FPXHPODNIKOREK-QGZVFWFLSA-N 0 0 385.445 2.099 50 30 GEEARN C/C(=[NH+]\c1ccc([O-])cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006261814 570353175 /nfs/dbraw/zinc/35/31/75/570353175.db2.gz AHVWNGGKDHHKKC-CPNJWEJPSA-N 0 0 392.437 2.261 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1N(C)C2=O ZINC000004592587 570386345 /nfs/dbraw/zinc/38/63/45/570386345.db2.gz AKUVRPADVAAOIJ-QFIPXVFZSA-N 0 0 396.443 2.308 50 30 GEEARN C=CCNC(=O)[C@H](C)OC(=O)[C@H](NC(=O)/C=C/c1ccc(OC)cc1)C(C)C ZINC000032775989 570394537 /nfs/dbraw/zinc/39/45/37/570394537.db2.gz HFBWXTZILVEUFA-BUHDPESQSA-N 0 0 388.464 2.083 50 30 GEEARN Cc1nc(-n2cccc2)sc1C(=O)NCC#CCOc1ccccc1C(N)=O ZINC000090743665 570414488 /nfs/dbraw/zinc/41/44/88/570414488.db2.gz COSWPFANNDYHQV-UHFFFAOYSA-N 0 0 394.456 2.153 50 30 GEEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ncccn4)CC3)sc2C1 ZINC000035884150 570471522 /nfs/dbraw/zinc/47/15/22/570471522.db2.gz DCPZWOPUPCZHRO-AWEZNQCLSA-N 0 0 396.520 2.295 50 30 GEEARN C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCO3)N1C(=O)c2ccccc2C1=O ZINC000006661115 570524894 /nfs/dbraw/zinc/52/48/94/570524894.db2.gz NYUFPGSSYIYJHX-HJPCULJESA-N 0 0 390.395 2.156 50 30 GEEARN CN(C)c1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307244 570551303 /nfs/dbraw/zinc/55/13/03/570551303.db2.gz ANAUNPNCZCKBAK-MCYOWCNASA-N 0 0 395.550 2.400 50 30 GEEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 ZINC000009926605 570562576 /nfs/dbraw/zinc/56/25/76/570562576.db2.gz FMMGOHVNMXBJFK-OAHLLOKOSA-N 0 0 386.835 2.303 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1 ZINC000006813620 570617561 /nfs/dbraw/zinc/61/75/61/570617561.db2.gz DKZNUFKVESLYIS-UYTDBDHRSA-N 0 0 388.445 2.095 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(OCC)cc2)n(C)c1=O ZINC000004386379 570730766 /nfs/dbraw/zinc/73/07/66/570730766.db2.gz VFAKIDJKXNZZHT-UHFFFAOYSA-N 0 0 393.447 2.340 50 30 GEEARN O=C(CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])ON1C(=O)CCC1=O ZINC000060290393 570740891 /nfs/dbraw/zinc/74/08/91/570740891.db2.gz IYBNUJCDIAGXNX-UHFFFAOYSA-N 0 0 394.340 2.083 50 30 GEEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005972140 570811149 /nfs/dbraw/zinc/81/11/49/570811149.db2.gz YIBKVIPNWLPFEA-IBGZPJMESA-N 0 0 388.424 2.406 50 30 GEEARN N#C[C@H](C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)C(=O)NC1CC1 ZINC000102389338 570846898 /nfs/dbraw/zinc/84/68/98/570846898.db2.gz ZCRJSIRNKPEEKH-QMTHXVAHSA-N 0 0 397.378 2.496 50 30 GEEARN Cc1cc(-c2cn3cc(C(=O)N4CCC[C@H](C#N)C4)nc3c(=O)n2C)c(C)o1 ZINC000072434786 570881941 /nfs/dbraw/zinc/88/19/41/570881941.db2.gz RPZSAWSKSJWHKP-CQSZACIVSA-N 0 0 379.420 2.286 50 30 GEEARN C=CCN(Cc1ccc(Cl)s1)C(=O)CCn1cnc2c(cnn2C)c1=O ZINC000032879867 570883420 /nfs/dbraw/zinc/88/34/20/570883420.db2.gz LKJUIKSGIHUCPV-UHFFFAOYSA-N 0 0 391.884 2.450 50 30 GEEARN CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2ccc(F)cc2C#N)cc1 ZINC000097036814 570887185 /nfs/dbraw/zinc/88/71/85/570887185.db2.gz ZHWNTFOGUOOCGO-UHFFFAOYSA-N 0 0 376.413 2.068 50 30 GEEARN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCC#Cc1ccccc1)C2=O ZINC000032899003 570888692 /nfs/dbraw/zinc/88/86/92/570888692.db2.gz WNSBREDBJNOITF-AOMKIAJQSA-N 0 0 381.476 2.291 50 30 GEEARN C=CCn1c2ccccc2n(CC(=O)N[C@H](C)CCc2ccccc2)c(=O)c1=O ZINC000033268723 570893436 /nfs/dbraw/zinc/89/34/36/570893436.db2.gz ISUJIEXOBXDOOX-QGZVFWFLSA-N 0 0 391.471 2.487 50 30 GEEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccncc3)CC(=O)N21 ZINC000002106265 570948659 /nfs/dbraw/zinc/94/86/59/570948659.db2.gz DPNHUTYZFVDCFX-AMAFCZHPSA-N 0 0 387.443 2.428 50 30 GEEARN CC[C@H](C)C(=O)OCC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1 ZINC000047312393 570952902 /nfs/dbraw/zinc/95/29/02/570952902.db2.gz CLKUDWQAZBBIRE-ZDUSSCGKSA-N 0 0 386.408 2.044 50 30 GEEARN N#CC(=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S ZINC000252463141 570961191 /nfs/dbraw/zinc/96/11/91/570961191.db2.gz ZEKKGDYTYQNRFI-UHFFFAOYSA-N 0 0 385.474 2.016 50 30 GEEARN C=C(C)COc1cccc(NC(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)c1 ZINC000096180699 570998888 /nfs/dbraw/zinc/99/88/88/570998888.db2.gz NLFDZTMOLDEPDM-HNNXBMFYSA-N 0 0 381.498 2.435 50 30 GEEARN C=CCOc1cccc(NC(=O)N2CCCO[C@H](CN3CCOCC3)C2)c1 ZINC000096162808 570998916 /nfs/dbraw/zinc/99/89/16/570998916.db2.gz KUEZZUKWBLHLQC-LJQANCHMSA-N 0 0 375.469 2.206 50 30 GEEARN COc1cccc(C[NH+]=C(Nc2cccc(C(=O)[O-])c2)N2CCN(C)CC2)c1 ZINC000046022050 571012596 /nfs/dbraw/zinc/01/25/96/571012596.db2.gz DPVJOTOAGVUFPJ-UHFFFAOYSA-N 0 0 382.464 2.418 50 30 GEEARN COCCn1cnnc1[C@H](C)NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426494337 231230207 /nfs/dbraw/zinc/23/02/07/231230207.db2.gz IMNFDVSWUXIWHF-INIZCTEOSA-N 0 0 382.468 2.252 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000005323088 531518312 /nfs/dbraw/zinc/51/83/12/531518312.db2.gz SHFXGGVWNLOSKO-PLDZJGDPSA-N 0 0 381.523 2.154 50 30 GEEARN N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(Cl)cc2)c1 ZINC000006585260 531527854 /nfs/dbraw/zinc/52/78/54/531527854.db2.gz QZMHGOFJMWLUQI-UHFFFAOYSA-N 0 0 377.853 2.462 50 30 GEEARN N#C[C@@H](C(=O)Nc1cccnc1)c1nc2ccc(Br)cc2c(=O)[nH]1 ZINC000089794051 531923692 /nfs/dbraw/zinc/92/36/92/531923692.db2.gz QIZUMDWSNMYIRR-GFCCVEGCSA-N 0 0 384.193 2.326 50 30 GEEARN N#Cc1c(Br)cccc1S(=O)(=O)Oc1ccccc1C(N)=O ZINC000225832571 532488531 /nfs/dbraw/zinc/48/85/31/532488531.db2.gz DWSHBRGVVHILLN-UHFFFAOYSA-N 0 0 381.207 2.187 50 30 GEEARN CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 ZINC000002061568 212263719 /nfs/dbraw/zinc/26/37/19/212263719.db2.gz VYKXQRZXFAHNGE-UHFFFAOYSA-N 0 0 384.413 2.417 50 30 GEEARN CO/N=C(\Cn1ncc(N2CCOCC2)c(Cl)c1=O)c1ccc(Cl)cc1 ZINC000001386928 212241722 /nfs/dbraw/zinc/24/17/22/212241722.db2.gz LCEPYASFUWMGRB-KGENOOAVSA-N 0 0 397.262 2.437 50 30 GEEARN C=CCN1C(=O)[C@]2(C3=C1CCCC3=O)c1ccccc1OC(N)=C2C(=O)OCC ZINC000001049549 212209716 /nfs/dbraw/zinc/20/97/16/212209716.db2.gz USTVDMYIPPUUHS-QFIPXVFZSA-N 0 0 394.427 2.086 50 30 GEEARN C#CCNC(=O)c1ccccc1NC(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc21 ZINC000089261811 212151565 /nfs/dbraw/zinc/15/15/65/212151565.db2.gz GOQNVNHDVOTUPY-UHFFFAOYSA-N 0 0 390.355 2.052 50 30 GEEARN C=CCOc1ccc(CN(C)Cn2nc(C(=O)NC)c3ccccc3c2=O)cc1 ZINC000012813108 212098549 /nfs/dbraw/zinc/09/85/49/212098549.db2.gz BPEFUIWLDRJHPS-UHFFFAOYSA-N 0 0 392.459 2.410 50 30 GEEARN C=CCOc1ccc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1OC ZINC000014701167 212097612 /nfs/dbraw/zinc/09/76/12/212097612.db2.gz IJQPZNYYXVMCNV-UHFFFAOYSA-N 0 0 387.436 2.406 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3Cc2ccccc2)n(C)c1=O ZINC000008709885 212096185 /nfs/dbraw/zinc/09/61/85/212096185.db2.gz BZYGSWMVJFKULO-OAHLLOKOSA-N 0 0 392.463 2.430 50 30 GEEARN C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OCC)C1 ZINC000006697119 212082962 /nfs/dbraw/zinc/08/29/62/212082962.db2.gz KXXNLAMZMAUCBI-ZDUSSCGKSA-N 0 0 386.901 2.442 50 30 GEEARN C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(OC)cc1 ZINC000004552585 212079632 /nfs/dbraw/zinc/07/96/32/212079632.db2.gz YDVFDQOCBDPSPV-BOPFTXTBSA-N 0 0 380.400 2.497 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2CCCCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000004370619 212077425 /nfs/dbraw/zinc/07/74/25/212077425.db2.gz UBIQAPLYCDMHPM-UHFFFAOYSA-N 0 0 395.463 2.413 50 30 GEEARN C=CCNC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000004006091 212078763 /nfs/dbraw/zinc/07/87/63/212078763.db2.gz ZFZAUFHLPJJFDM-QGZVFWFLSA-N 0 0 379.372 2.104 50 30 GEEARN O=C1CN(/N=C/c2cccc(F)c2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12 ZINC000002093262 220503438 /nfs/dbraw/zinc/50/34/38/220503438.db2.gz FGLVICWNZYEQTE-LGWXCPLXSA-N 0 0 376.391 2.437 50 30 GEEARN C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccccc2OC)n(C)c1=O ZINC000004249362 220696586 /nfs/dbraw/zinc/69/65/86/220696586.db2.gz RLUZJQMSRSDNKE-UHFFFAOYSA-N 0 0 381.436 2.023 50 30 GEEARN Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000004291633 220702142 /nfs/dbraw/zinc/70/21/42/220702142.db2.gz GKZYIAQUGGPEFM-MRXNPFEDSA-N 0 0 390.443 2.156 50 30 GEEARN CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1 ZINC000005585150 220885494 /nfs/dbraw/zinc/88/54/94/220885494.db2.gz KOFNAMOQRBBFNY-UHFFFAOYSA-N 0 0 390.490 2.284 50 30 GEEARN C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000005813011 220900823 /nfs/dbraw/zinc/90/08/23/220900823.db2.gz PKFCKCUYTGLICI-LBPRGKRZSA-N 0 0 395.371 2.451 50 30 GEEARN N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000007769274 221010293 /nfs/dbraw/zinc/01/02/93/221010293.db2.gz APUKPEVZZWGARD-UHFFFAOYSA-N 0 0 385.445 2.360 50 30 GEEARN N#Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000008127816 221027339 /nfs/dbraw/zinc/02/73/39/221027339.db2.gz KSGHZVKXGZWXSY-ZHACJKMWSA-N 0 0 395.484 2.246 50 30 GEEARN C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(C[C@H](O)COc1ccc(C#N)cc1)C2=O ZINC000008395395 221039463 /nfs/dbraw/zinc/03/94/63/221039463.db2.gz ZKARIUKMRYBMDJ-ZJTDPSCFSA-N 0 0 385.464 2.435 50 30 GEEARN N#Cc1ccsc1NC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000008391705 221039788 /nfs/dbraw/zinc/03/97/88/221039788.db2.gz CJBPLYHHUYPQKR-LBPRGKRZSA-N 0 0 389.458 2.468 50 30 GEEARN CCNC(=S)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000008774727 221058628 /nfs/dbraw/zinc/05/86/28/221058628.db2.gz IMVYVMQBZFZPGA-UHFFFAOYSA-N 0 0 381.445 2.317 50 30 GEEARN Cc1cc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc(C(C)C)n1 ZINC000012985195 221253431 /nfs/dbraw/zinc/25/34/31/221253431.db2.gz VGLBUFRIGRKVDS-UHFFFAOYSA-N 0 0 385.493 2.291 50 30 GEEARN C=CCSc1nnc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1 ZINC000013117282 221261989 /nfs/dbraw/zinc/26/19/89/221261989.db2.gz SGWMSFHZGVWRJF-QWRGUYRKSA-N 0 0 378.479 2.096 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1 ZINC000018219691 221390053 /nfs/dbraw/zinc/39/00/53/221390053.db2.gz VKMQGLGPNZQBQS-CQSZACIVSA-N 0 0 375.359 2.378 50 30 GEEARN O=C1c2ccccc2C2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018201212 221390374 /nfs/dbraw/zinc/39/03/74/221390374.db2.gz MOXPJJOOVAQXMK-CYBMUJFWSA-N 0 0 388.339 2.136 50 30 GEEARN COc1cc(C#N)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1OC ZINC000055226426 132444597 /nfs/dbraw/zinc/44/45/97/132444597.db2.gz QELVGQGBGNGXPY-UHFFFAOYSA-N 0 0 398.438 2.475 50 30 GEEARN CCCc1cc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)nc2nnc(C)n21 ZINC000065312045 136163417 /nfs/dbraw/zinc/16/34/17/136163417.db2.gz UNJPEZKYOAOPEO-UHFFFAOYSA-N 0 0 389.463 2.219 50 30 GEEARN Cc1cnc(CN2C[C@@]3(CCCN(c4ccc(C#N)cn4)C3)CCC2=O)cn1 ZINC000077423046 136172127 /nfs/dbraw/zinc/17/21/27/136172127.db2.gz WBVRWCYILVAIKL-NRFANRHFSA-N 0 0 376.464 2.461 50 30 GEEARN CC(C)c1ccc(C#N)c(N2CCn3nc([C@@H](O)c4ccnn4C)cc3C2)n1 ZINC000219819672 136204368 /nfs/dbraw/zinc/20/43/68/136204368.db2.gz WREOCDWVDZAUHD-LJQANCHMSA-N 0 0 377.452 2.109 50 30 GEEARN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(C#N)c3)CC2)s1 ZINC000023040972 221579661 /nfs/dbraw/zinc/57/96/61/221579661.db2.gz GPFDKCFPQLSYBN-UHFFFAOYSA-N 0 0 375.475 2.075 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 ZINC000032858172 518290802 /nfs/dbraw/zinc/29/08/02/518290802.db2.gz IELFUKZTUBIYQB-UHFFFAOYSA-N 0 0 398.469 2.369 50 30 GEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1C ZINC000100875719 518344539 /nfs/dbraw/zinc/34/45/39/518344539.db2.gz WVOJQRIEUOFVKX-ZZEZOPTASA-N 0 0 385.470 2.033 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225110 518822735 /nfs/dbraw/zinc/82/27/35/518822735.db2.gz SZOFLSJRKLCEAJ-GGNAOWBESA-N 0 0 384.910 2.166 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(CC)c3)c(=O)c21 ZINC000065132958 518837010 /nfs/dbraw/zinc/83/70/10/518837010.db2.gz RXKVFXGWZMOXAT-UHFFFAOYSA-N 0 0 384.461 2.069 50 30 GEEARN C=CCNC(=O)CN1c2ncnn2[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C1C ZINC000021350912 518889408 /nfs/dbraw/zinc/88/94/08/518889408.db2.gz RMMHRKNHSZKNKJ-LJQANCHMSA-N 0 0 395.463 2.135 50 30 GEEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1 ZINC000004197165 518929142 /nfs/dbraw/zinc/92/91/42/518929142.db2.gz SRURUJUTSNAWAG-INIZCTEOSA-N 0 0 393.443 2.359 50 30 GEEARN CC(C)(C)c1ccc(S(=O)(=O)N/N=C\c2ccc(OCC(N)=O)cc2)cc1 ZINC000032577545 519044470 /nfs/dbraw/zinc/04/44/70/519044470.db2.gz XWEDBLMXMMBLPX-MTJSOVHGSA-N 0 0 389.477 2.161 50 30 GEEARN C=CCSc1nnc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)s1 ZINC000104556334 519087509 /nfs/dbraw/zinc/08/75/09/519087509.db2.gz UFAAZVNRUSVFSN-UHFFFAOYSA-N 0 0 389.491 2.268 50 30 GEEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CC)cc2)n(C)c1=O ZINC000012374047 519156994 /nfs/dbraw/zinc/15/69/94/519156994.db2.gz ZHXVLPYUNSARBF-CQSZACIVSA-N 0 0 379.464 2.433 50 30 GEEARN C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(N)=O ZINC000012379115 519173918 /nfs/dbraw/zinc/17/39/18/519173918.db2.gz JVTFIXZGODJSFP-UHFFFAOYSA-N 0 0 399.398 2.242 50 30 GEEARN CC(C)=NOCC(=O)Nn1c(COc2ccccc2)nc2ccccc2c1=O ZINC000004602408 519445705 /nfs/dbraw/zinc/44/57/05/519445705.db2.gz IVRDRSNUZVAUSJ-UHFFFAOYSA-N 0 0 380.404 2.458 50 30 GEEARN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000101314266 519572309 /nfs/dbraw/zinc/57/23/09/519572309.db2.gz PGPFCWYLJXFZCM-DXNFXHBHSA-N 0 0 384.498 2.469 50 30 GEEARN CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000101478516 519663101 /nfs/dbraw/zinc/66/31/01/519663101.db2.gz MDPNMHOYEJRAOK-SELCWUDQSA-N 0 0 382.391 2.384 50 30 GEEARN CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C ZINC000022113882 519798467 /nfs/dbraw/zinc/79/84/67/519798467.db2.gz QWAXOPIZKHXEOB-XPIZARPCSA-N 0 0 387.480 2.427 50 30 GEEARN CCCCC(=O)N1CCN(CCNC(C)=C2C(=O)CC(C)(C)CC2=O)CC1 ZINC000102970295 519907601 /nfs/dbraw/zinc/90/76/01/519907601.db2.gz NPCSVJNNLCTKEA-UHFFFAOYSA-N 0 0 377.529 2.143 50 30 GEEARN CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(C)=O ZINC000002869398 519914296 /nfs/dbraw/zinc/91/42/96/519914296.db2.gz OUPUHECBALCRJN-DYVFJYSZSA-N 0 0 390.402 2.478 50 30 GEEARN CC/C(=N/NS(=O)(=O)c1cc(OC)ccc1OC)c1ccc(O)cc1O ZINC000017077737 520177718 /nfs/dbraw/zinc/17/77/18/520177718.db2.gz DTFFSRDPTPCQMV-JXAWBTAJSA-N 0 0 380.422 2.208 50 30 GEEARN CCOC(=O)C1=C(N)Nc2ccccc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020609462 520530235 /nfs/dbraw/zinc/53/02/35/520530235.db2.gz RXFZBWNJPQIQCZ-NRFANRHFSA-N 0 0 382.416 2.283 50 30 GEEARN Cc1[nH][nH]c(=O)c1[C@@H](c1ccccc1I)C(C#N)C#N ZINC000100023292 520901062 /nfs/dbraw/zinc/90/10/62/520901062.db2.gz LQGHVVYSMAHZNL-CHWSQXEVSA-N 0 0 378.173 2.160 50 30 GEEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000016741109 521068993 /nfs/dbraw/zinc/06/89/93/521068993.db2.gz PZKJVQWMIJXSJO-QPEQGOCJSA-N 0 0 376.862 2.491 50 30 GEEARN COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@@H](C)C1 ZINC000013552723 522631240 /nfs/dbraw/zinc/63/12/40/522631240.db2.gz BOXVZCRJFHCCIO-FZKCQIBNSA-N 0 0 398.463 2.429 50 30 GEEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1 ZINC000101302451 522714758 /nfs/dbraw/zinc/71/47/58/522714758.db2.gz YDUZXWHRARSSFP-NHYXNVPJSA-N 0 0 382.507 2.058 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(OC)cc2OC)NC(=O)N1 ZINC000101444053 522863444 /nfs/dbraw/zinc/86/34/44/522863444.db2.gz PLKVIGZQEJFDSV-QGZVFWFLSA-N 0 0 396.399 2.368 50 30 GEEARN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000006728409 522954269 /nfs/dbraw/zinc/95/42/69/522954269.db2.gz OWHAUMRQGKDHIG-XIKOKIGWSA-N 0 0 383.400 2.360 50 30 GEEARN COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(Cl)cc3)NC2)cc1 ZINC000022607999 524040581 /nfs/dbraw/zinc/04/05/81/524040581.db2.gz UQWLQSWAEIYCIW-UHFFFAOYSA-N 0 0 394.884 2.003 50 30 GEEARN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)cc1OC ZINC000102615590 525382818 /nfs/dbraw/zinc/38/28/18/525382818.db2.gz PZKVOMMSGWXNMS-WOOAAIBNSA-N 0 0 397.427 2.426 50 30 GEEARN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)cc1 ZINC000032855674 525608740 /nfs/dbraw/zinc/60/87/40/525608740.db2.gz NIKBQHUPPPEDGG-UHFFFAOYSA-N 0 0 393.490 2.266 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005307333 525926458 /nfs/dbraw/zinc/92/64/58/525926458.db2.gz PJYWHNQHJCJITE-LHANULRTSA-N 0 0 396.534 2.338 50 30 GEEARN N#CC1(NC(=O)CNc2ccccc2C(=O)N2CCC[C@@H](O)C2)CCCCCC1 ZINC000059803030 526434813 /nfs/dbraw/zinc/43/48/13/526434813.db2.gz YDRHZFNPDNZYCF-QGZVFWFLSA-N 0 0 398.507 2.428 50 30 GEEARN N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)cc1 ZINC000022597506 526461547 /nfs/dbraw/zinc/46/15/47/526461547.db2.gz UQNNKXKHNLVKTK-UHFFFAOYSA-N 0 0 375.475 2.139 50 30 GEEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccco1 ZINC000102739232 526483246 /nfs/dbraw/zinc/48/32/46/526483246.db2.gz LPWCTDWYJYVNTL-HVESIFNPSA-N 0 0 395.419 2.328 50 30 GEEARN C=C(C)CSc1nnc2c3c(nc(-c4ccccc4)n12)n(C)c(=O)n(C)c3=O ZINC000013690654 526691896 /nfs/dbraw/zinc/69/18/96/526691896.db2.gz DFLGIMAHZFAVDE-UHFFFAOYSA-N 0 0 394.460 2.010 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1 ZINC000017248739 526824571 /nfs/dbraw/zinc/82/45/71/526824571.db2.gz BFQRWRIKJHNIEG-INIZCTEOSA-N 0 0 375.352 2.006 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl ZINC000102893685 526953103 /nfs/dbraw/zinc/95/31/03/526953103.db2.gz OTAATYXQDWBMHI-UYTDBDHRSA-N 0 0 391.807 2.364 50 30 GEEARN N=C(N)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1 ZINC000044000452 527125007 /nfs/dbraw/zinc/12/50/07/527125007.db2.gz BCZJWPSLACXYEG-UHFFFAOYSA-N 0 0 379.511 2.280 50 30 GEEARN Cn1ncc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NCc1ccco1 ZINC000002798394 527564158 /nfs/dbraw/zinc/56/41/58/527564158.db2.gz OTGHRGVWEBKJGV-FBCYGCLPSA-N 0 0 397.347 2.331 50 30 GEEARN C=CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000020599986 527643414 /nfs/dbraw/zinc/64/34/14/527643414.db2.gz WCXBALASCBKXCF-GOSISDBHSA-N 0 0 379.526 2.420 50 30 GEEARN CCc1cc2c(ncn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=O)s1 ZINC000096834788 536157900 /nfs/dbraw/zinc/15/79/00/536157900.db2.gz QELSIFQKTHRBEA-UHFFFAOYSA-N 0 0 380.477 2.067 50 30 GEEARN C=CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCCOC)=C1C ZINC000020569071 570283559 /nfs/dbraw/zinc/28/35/59/570283559.db2.gz LBONYFGZOAMREQ-OAQYLSRUSA-N 0 0 395.415 2.015 50 30 GEEARN COc1cccc(NC(=O)CN(C)CC(=O)N(C)C2(C#N)CCC(C)CC2)c1 ZINC000012886578 570284763 /nfs/dbraw/zinc/28/47/63/570284763.db2.gz BCDPLUAYARRDSF-UHFFFAOYSA-N 0 0 386.496 2.496 50 30 GEEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)cc1 ZINC000012911219 570291487 /nfs/dbraw/zinc/29/14/87/570291487.db2.gz PFJYMAFSHVZHLF-UHFFFAOYSA-N 0 0 398.484 2.412 50 30 GEEARN C=CCn1c(COc2ccc(OC)cc2)nn(CN2CCOCC2)c1=S ZINC000025757581 570304785 /nfs/dbraw/zinc/30/47/85/570304785.db2.gz JXHQQMZHZOVALB-UHFFFAOYSA-N 0 0 376.482 2.477 50 30 GEEARN COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1 ZINC000021696172 570305965 /nfs/dbraw/zinc/30/59/65/570305965.db2.gz LFUKXZQYLNJLTA-UHFFFAOYSA-N 0 0 385.332 2.279 50 30 GEEARN CC(C)Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000263631830 570313077 /nfs/dbraw/zinc/31/30/77/570313077.db2.gz YOIYCWWHAVDJHW-UHFFFAOYSA-N 0 0 388.859 2.189 50 30 GEEARN CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023437480 570323197 /nfs/dbraw/zinc/32/31/97/570323197.db2.gz GCLDMGCDRIOPTE-FQEVSTJZSA-N 0 0 394.475 2.250 50 30 GEEARN Cn1cc(C(=O)C2C(C(F)(F)F)=Nc3ncnn3[C@H]2c2cccnc2)cn1 ZINC000006276445 570357025 /nfs/dbraw/zinc/35/70/25/570357025.db2.gz LVWGQRWJFNERST-LBPRGKRZSA-N 0 0 375.314 2.121 50 30 GEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cn2ccccc2n1 ZINC000035361652 570359777 /nfs/dbraw/zinc/35/97/77/570359777.db2.gz DMPDUMONRPUTIC-UHFFFAOYSA-N 0 0 383.433 2.057 50 30 GEEARN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(C#N)cc1 ZINC000010970992 570399964 /nfs/dbraw/zinc/39/99/64/570399964.db2.gz FGVAAUVZNMUUKR-CQSZACIVSA-N 0 0 376.416 2.394 50 30 GEEARN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)c1 ZINC000004990857 570421977 /nfs/dbraw/zinc/42/19/77/570421977.db2.gz YBHUKMSNGBTTCX-OAHLLOKOSA-N 0 0 397.431 2.281 50 30 GEEARN COc1cccc(/C=N/N=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)c1O ZINC000252320829 570441858 /nfs/dbraw/zinc/44/18/58/570441858.db2.gz VZFNGYDENLSAIB-MFVHQVPJSA-N 0 0 391.475 2.030 50 30 GEEARN COc1ccc2c(c1)[nH]c1c2[nH]c(=O)n(N=Cc2ccc(N(C)C)cc2)c1=O ZINC000005164430 570469701 /nfs/dbraw/zinc/46/97/01/570469701.db2.gz QDXCMSPNZWQPJM-SRZZPIQSSA-N 0 0 377.404 2.128 50 30 GEEARN C#CCNC(=O)CNC(=O)Nc1cccc(C[S@@](=O)C2CCCCC2)c1 ZINC000072287025 570477230 /nfs/dbraw/zinc/47/72/30/570477230.db2.gz DUSYBSXZURVIDL-SANMLTNESA-N 0 0 375.494 2.139 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 ZINC000138242289 570486445 /nfs/dbraw/zinc/48/64/45/570486445.db2.gz UNVPUHZRXIYYLI-XWPNQZOQSA-N 0 0 385.379 2.454 50 30 GEEARN COc1ccc(OC)c2c1CN(CC(=O)N(C)C1(C#N)CCCCC1)C[C@@H]2O ZINC000030588628 570492024 /nfs/dbraw/zinc/49/20/24/570492024.db2.gz KJGMTQPJWYXGOY-INIZCTEOSA-N 0 0 387.480 2.238 50 30 GEEARN CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(C(=O)OC)CC1 ZINC000005234719 570523522 /nfs/dbraw/zinc/52/35/22/570523522.db2.gz KFMSEWRDLKSNQU-AWEZNQCLSA-N 0 0 382.420 2.189 50 30 GEEARN Cc1ccc(-n2nnnc2CCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008648628 570535984 /nfs/dbraw/zinc/53/59/84/570535984.db2.gz GWVJDUXXVONJBY-RQZCQDPDSA-N 0 0 382.340 2.428 50 30 GEEARN COc1ccc(C)cc1CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000022777070 570545958 /nfs/dbraw/zinc/54/59/58/570545958.db2.gz XMTLVYHVKGAZFZ-NRFANRHFSA-N 0 0 395.503 2.433 50 30 GEEARN CCN(CC)c1ccc(N2/C(=N/C(C)=O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005377142 570569769 /nfs/dbraw/zinc/56/97/69/570569769.db2.gz WEKXTEOULOHBDB-POSVEHLBSA-N 0 0 395.550 2.463 50 30 GEEARN O=[N+]([O-])c1cc2c(cc1/C=N/N=C/c1cc3c(cc1[N+](=O)[O-])OCO3)OCO2 ZINC000011565611 570576477 /nfs/dbraw/zinc/57/64/77/570576477.db2.gz OQWVQTWIQKIBDT-QJZPKIEXSA-N 0 0 386.276 2.413 50 30 GEEARN COCCNC(=O)[C@@H]1Cc2ccccc2N2CCN(c3ccccc3C#N)C[C@@H]12 ZINC000169681618 570601874 /nfs/dbraw/zinc/60/18/74/570601874.db2.gz KGJYLKYQKAOYGU-KNQAVFIVSA-N 0 0 390.487 2.188 50 30 GEEARN Cc1nc(SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C#N)c(C)c1C ZINC000006830530 570629568 /nfs/dbraw/zinc/62/95/68/570629568.db2.gz QUGZQPSSNBXKJB-HNNXBMFYSA-N 0 0 393.534 2.149 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@@H]1Cc2ccccc2O1 ZINC000025128985 570726509 /nfs/dbraw/zinc/72/65/09/570726509.db2.gz SCXXTAPOBBJEKI-KRWDZBQOSA-N 0 0 375.432 2.270 50 30 GEEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1 ZINC000032682321 570737658 /nfs/dbraw/zinc/73/76/58/570737658.db2.gz DQUFDLSCDMQPHE-UHFFFAOYSA-N 0 0 383.429 2.418 50 30 GEEARN COc1ccc([C@H](CNC(=O)COc2ccccc2C#N)N2CCOCC2)cc1 ZINC000025461279 570754841 /nfs/dbraw/zinc/75/48/41/570754841.db2.gz VIZHIAFISPFVDF-FQEVSTJZSA-N 0 0 395.459 2.135 50 30 GEEARN COCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N ZINC000036627674 570765530 /nfs/dbraw/zinc/76/55/30/570765530.db2.gz JCIOHRZNFVMVRA-UHFFFAOYSA-N 0 0 390.465 2.446 50 30 GEEARN CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CO3)cc2)cc1 ZINC000034774137 570797002 /nfs/dbraw/zinc/79/70/02/570797002.db2.gz ADEXXMLIERNFQB-HNNXBMFYSA-N 0 0 383.447 2.023 50 30 in-vitro GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)[C@@H]2Cc3ccccc3CO2)CC1 ZINC000239578936 570833715 /nfs/dbraw/zinc/83/37/15/570833715.db2.gz DBKXQFYZQKZHNC-LNLFQRSKSA-N 0 0 378.432 2.296 50 30 GEEARN CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(C)=O)nn2c1=O ZINC000101878706 570837902 /nfs/dbraw/zinc/83/79/02/570837902.db2.gz CQNSGYRTIGRSRP-UHFFFAOYSA-N 0 0 378.436 2.493 50 30 GEEARN CCN(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)[C@@H]1CCS(=O)(=O)C1 ZINC000032819613 570841539 /nfs/dbraw/zinc/84/15/39/570841539.db2.gz QOAXEYGLQYECGZ-CHWSQXEVSA-N 0 0 395.550 2.192 50 30 GEEARN CCC(=O)NC1=C(NCc2ccc3c(c2)OCO3)C(=O)c2ccccc2C1=O ZINC000102232115 570843553 /nfs/dbraw/zinc/84/35/53/570843553.db2.gz BYTQDOPUWRWKAG-UHFFFAOYSA-N 0 0 378.384 2.322 50 30 GEEARN CCCCc1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000102624738 570854781 /nfs/dbraw/zinc/85/47/81/570854781.db2.gz USWPCAYORGDOIJ-WMEZAZGNSA-N 0 0 396.534 2.277 50 30 GEEARN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCO)[C@H]1c1ccc2c(c1)OCO2 ZINC000003766441 570883283 /nfs/dbraw/zinc/88/32/83/570883283.db2.gz VNKYYWXEQZHMKJ-IEJURRBGSA-N 0 0 393.395 2.386 50 30 GEEARN Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)C(C)C ZINC000015338977 570898435 /nfs/dbraw/zinc/89/84/35/570898435.db2.gz VBQXSZXUZKSIFS-GHTZIAJQSA-N 0 0 387.480 2.347 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000104237924 570898498 /nfs/dbraw/zinc/89/84/98/570898498.db2.gz CUOMRBOBLCFUKD-LFVOPCPISA-N 0 0 396.443 2.342 50 30 GEEARN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccc(O)cc2)cc1 ZINC000015920111 570908465 /nfs/dbraw/zinc/90/84/65/570908465.db2.gz CZWVXZXLGDWJRQ-GOSISDBHSA-N 0 0 383.400 2.362 50 30 GEEARN C=CCN(C(=O)Cn1nnn(-c2cccs2)c1=O)[C@H]1CCc2ccccc21 ZINC000032915478 570926475 /nfs/dbraw/zinc/92/64/75/570926475.db2.gz VFFFTQLPFWQHDB-INIZCTEOSA-N 0 0 381.461 2.193 50 30 GEEARN CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C(C)=C1C(C)=O ZINC000002869401 570933783 /nfs/dbraw/zinc/93/37/83/570933783.db2.gz OUPUHECBALCRJN-SUMWQHHRSA-N 0 0 390.402 2.478 50 30 GEEARN C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2ccccc2[N+](=O)[O-])C1=O ZINC000047347516 570954163 /nfs/dbraw/zinc/95/41/63/570954163.db2.gz HCPWICWYSXZMRI-LJQANCHMSA-N 0 0 380.360 2.312 50 30 GEEARN C=CCNC(=O)c1ccccc1NC(=O)CCn1ncc(=O)c2ccccc21 ZINC000052938497 570957391 /nfs/dbraw/zinc/95/73/91/570957391.db2.gz KUROGLCDRMCAHC-UHFFFAOYSA-N 0 0 376.416 2.341 50 30 GEEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N[C@@H](C)CO)nc2c1=O ZINC000072410500 570971850 /nfs/dbraw/zinc/97/18/50/570971850.db2.gz KHTMHTINHRHRRK-LBPRGKRZSA-N 0 0 386.839 2.113 50 30 GEEARN CN1c2ccccc2/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O ZINC000004700849 570997030 /nfs/dbraw/zinc/99/70/30/570997030.db2.gz ZAVLSIINBHBOOT-ATVHPVEESA-N 0 0 385.445 2.472 50 30 GEEARN N#Cc1ccccc1NC(=O)CCCC(=O)N1CCOC[C@@H]1[C@H]1CCC[C@H]1O ZINC000241564250 571036897 /nfs/dbraw/zinc/03/68/97/571036897.db2.gz OSSHGFJUZHOGHV-BHIYHBOVSA-N 0 0 385.464 2.055 50 30 GEEARN COC(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)OC)C(F)(F)F ZINC000059826724 642832096 /nfs/dbraw/zinc/83/20/96/642832096.db2.gz SACRJWFSJJWREG-ZCFIWIBFSA-N 0 0 384.122 2.441 50 30 GEEARN N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225489946 645389058 /nfs/dbraw/zinc/38/90/58/645389058.db2.gz BTCNMOJPUXBQBF-ZDUSSCGKSA-N 0 0 378.841 2.234 50 30 GEEARN Fc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 ZINC000004482290 230834339 /nfs/dbraw/zinc/83/43/39/230834339.db2.gz RYYZUDGYJLPUFN-KGENOOAVSA-N 0 0 385.447 2.284 50 30 GEEARN N#CCCn1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)c2ccccc21 ZINC000057942160 230939801 /nfs/dbraw/zinc/93/98/01/230939801.db2.gz MLZVBAUUIWMMMU-UHFFFAOYSA-N 0 0 375.344 2.379 50 30 GEEARN O=C(C=Cc1ccccc1)C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000098035116 231003763 /nfs/dbraw/zinc/00/37/63/231003763.db2.gz PSFBEPOVEIOALP-ZXEGGCGDSA-N 0 0 392.455 2.183 50 30 GEEARN COc1cc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc(OC)c1OC ZINC000218522246 231031454 /nfs/dbraw/zinc/03/14/54/231031454.db2.gz WTPIYGREHRCNKL-UHFFFAOYSA-N 0 0 380.404 2.305 50 30 GEEARN Cn1cc(/C=C2/CCCc3cc(Br)ccc3C2=O)c(=O)n(C)c1=O ZINC000328593130 231045743 /nfs/dbraw/zinc/04/57/43/231045743.db2.gz DUMRXLRUGBZKRB-WQLSENKSSA-N 0 0 389.249 2.449 50 30 GEEARN N#CC1CCN(C(=O)c2cccc(-c3nccc(N4CC[C@H](O)C4)n3)c2)CC1 ZINC000426690304 231253484 /nfs/dbraw/zinc/25/34/84/231253484.db2.gz NLEZRDXIJRLYCS-SFHVURJKSA-N 0 0 377.448 2.090 50 30 GEEARN COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@H]2C=NNC(N)=S)cc1 ZINC000005345238 531517992 /nfs/dbraw/zinc/51/79/92/531517992.db2.gz IHQDPLQDRJMOQY-GMWGAGRASA-N 0 0 380.520 2.118 50 30 GEEARN C=CCNC(=O)NC(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 ZINC000003516129 531508538 /nfs/dbraw/zinc/50/85/38/531508538.db2.gz FGAISSGFSYAETC-UHFFFAOYSA-N 0 0 379.467 2.394 50 30 GEEARN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1 ZINC000024375343 531603137 /nfs/dbraw/zinc/60/31/37/531603137.db2.gz LETDDVMDDYDGPK-UHFFFAOYSA-N 0 0 399.881 2.263 50 30 GEEARN C=C(Br)CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)o1 ZINC000058368443 531831933 /nfs/dbraw/zinc/83/19/33/531831933.db2.gz UODPIRDJHOVAFP-UHFFFAOYSA-N 0 0 377.260 2.093 50 30 GEEARN COc1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1O ZINC000001218198 212231017 /nfs/dbraw/zinc/23/10/17/212231017.db2.gz YEPNXDSKPZILNX-CXUHLZMHSA-N 0 0 385.239 2.476 50 30 GEEARN CCOc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000951788 212200217 /nfs/dbraw/zinc/20/02/17/212200217.db2.gz QNPPHTAHFQCILK-HNNXBMFYSA-N 0 0 397.431 2.368 50 30 GEEARN C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(C#N)cc3)C2=O)C[C@@H](C)O1 ZINC000227003552 212116021 /nfs/dbraw/zinc/11/60/21/212116021.db2.gz YIMHCRDZGBGFKN-JMSVASOKSA-N 0 0 389.502 2.317 50 30 GEEARN CCc1cc(N2CCN(C(=O)c3cccc(C#CC(C)(C)O)c3)CC2)ncn1 ZINC000219326092 212115270 /nfs/dbraw/zinc/11/52/70/212115270.db2.gz ZZJXZHRTARPXQQ-UHFFFAOYSA-N 0 0 378.476 2.124 50 30 GEEARN C=CCN(C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O)c1nc2c(s1)CCCC2 ZINC000006651615 212083332 /nfs/dbraw/zinc/08/33/32/212083332.db2.gz FPQONMNGRZVRIC-IBGZPJMESA-N 0 0 388.493 2.261 50 30 GEEARN C=C(C)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000006672020 212082307 /nfs/dbraw/zinc/08/23/07/212082307.db2.gz OFTRAUXCIPFDNP-ZFWWWQNUSA-N 0 0 382.507 2.355 50 30 GEEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C ZINC000004386400 212078770 /nfs/dbraw/zinc/07/87/70/212078770.db2.gz UXYYTIBTCQQXIZ-UHFFFAOYSA-N 0 0 377.448 2.277 50 30 GEEARN C=CCn1c(C)c(C)n2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C ZINC000004386549 212078139 /nfs/dbraw/zinc/07/81/39/212078139.db2.gz XBHPYPYOJZONSA-UHFFFAOYSA-N 0 0 381.411 2.140 50 30 GEEARN COC(=O)c1sc2nc(SCc3ccccc3C#N)n(N)c(=O)c2c1C ZINC000003018510 220596308 /nfs/dbraw/zinc/59/63/08/220596308.db2.gz ZKGVZDXUYIJUED-UHFFFAOYSA-N 0 0 386.458 2.431 50 30 GEEARN CCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000003062446 220601032 /nfs/dbraw/zinc/60/10/32/220601032.db2.gz PCZSJMWGVGLMAF-UHFFFAOYSA-N 0 0 391.516 2.401 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(F)c1 ZINC000003646520 220663802 /nfs/dbraw/zinc/66/38/02/220663802.db2.gz MHAIZYLVTSGNTA-CQSZACIVSA-N 0 0 375.359 2.378 50 30 GEEARN O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 ZINC000004014206 220671975 /nfs/dbraw/zinc/67/19/75/220671975.db2.gz VYMLNUPKYRLAPT-UHFFFAOYSA-N 0 0 394.474 2.233 50 30 GEEARN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 ZINC000004274500 220698842 /nfs/dbraw/zinc/69/88/42/220698842.db2.gz ZVFBYFKRJXYHPY-UHFFFAOYSA-N 0 0 398.444 2.486 50 30 GEEARN CCOC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1 ZINC000005244440 220847514 /nfs/dbraw/zinc/84/75/14/220847514.db2.gz USHSJKFACXNAHG-GSMXERBLSA-N 0 0 382.466 2.027 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005324167 220856816 /nfs/dbraw/zinc/85/68/16/220856816.db2.gz PGPFCWYLJXFZCM-NHWLHPCLSA-N 0 0 384.498 2.469 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005322302 220857855 /nfs/dbraw/zinc/85/78/55/220857855.db2.gz DRJLSAQNUJGWNJ-SZFSDLTGSA-N 0 0 384.498 2.469 50 30 GEEARN C=CCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706252 221050473 /nfs/dbraw/zinc/05/04/73/221050473.db2.gz GEJHLAQZQSEPOP-ZDUSSCGKSA-N 0 0 396.426 2.027 50 30 GEEARN COC(=O)C1=Nc2nnnn2[C@H](c2cccc(OC)c2)C1C(=O)c1cccs1 ZINC000010232395 221099113 /nfs/dbraw/zinc/09/91/13/221099113.db2.gz DMVBPTBPZKKURV-OAHLLOKOSA-N 0 0 397.416 2.068 50 30 GEEARN N#Cc1ccc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000011003680 221110515 /nfs/dbraw/zinc/11/05/15/221110515.db2.gz VMZWENIGTLMFTF-UHFFFAOYSA-N 0 0 387.436 2.234 50 30 GEEARN CN(CC(=O)N[C@@H](c1ccccc1)C1CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000013012964 221257586 /nfs/dbraw/zinc/25/75/86/221257586.db2.gz PICBMCFVCHBUMJ-FQEVSTJZSA-N 0 0 383.473 2.446 50 30 GEEARN CC(C)(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000013115449 221261714 /nfs/dbraw/zinc/26/17/14/221261714.db2.gz RKNQVTJVGAUYLZ-NKCPDTNGSA-N 0 0 396.490 2.063 50 30 GEEARN C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(C[C@@H](O)COc1ccc(C#N)cc1)C2=O ZINC000013112581 221262093 /nfs/dbraw/zinc/26/20/93/221262093.db2.gz ZKARIUKMRYBMDJ-IUSZMWJPSA-N 0 0 385.464 2.435 50 30 GEEARN N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)CC2)cc1 ZINC000014135393 221299803 /nfs/dbraw/zinc/29/98/03/221299803.db2.gz JPYDKIJHOWAJGA-IBGZPJMESA-N 0 0 392.434 2.468 50 30 GEEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1 ZINC000014246871 221307165 /nfs/dbraw/zinc/30/71/65/221307165.db2.gz PUKVHGUKRHFBJU-AWEZNQCLSA-N 0 0 390.447 2.254 50 30 GEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000016003141 221354538 /nfs/dbraw/zinc/35/45/38/221354538.db2.gz DHVLJRDDWIIUPS-JTQLQIEISA-N 0 0 377.322 2.498 50 30 GEEARN C[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000079096239 136173088 /nfs/dbraw/zinc/17/30/88/136173088.db2.gz FEJGUFUKUMIEBM-SECBINFHSA-N 0 0 379.247 2.386 50 30 GEEARN N#Cc1c2c(sc1NC(=O)CN1CCN(c3cnccn3)CC1)CCCC2 ZINC000095947300 136182667 /nfs/dbraw/zinc/18/26/67/136182667.db2.gz OMSXWMMUVACFJK-UHFFFAOYSA-N 0 0 382.493 2.049 50 30 GEEARN Cc1c([N+](=O)[O-])cc(C#N)cc1N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 ZINC000095949537 136182682 /nfs/dbraw/zinc/18/26/82/136182682.db2.gz RQDSHMBOLTWBDK-OAHLLOKOSA-N 0 0 385.468 2.298 50 30 GEEARN Cc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3ccc(C#N)cc3)c(=O)n21 ZINC000065196617 222110270 /nfs/dbraw/zinc/11/02/70/222110270.db2.gz HWWDAESCACXCCU-UHFFFAOYSA-N 0 0 384.399 2.377 50 30 GEEARN CC(C)[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)CCC(=O)N1CC1CC1 ZINC000071755482 222192199 /nfs/dbraw/zinc/19/21/99/222192199.db2.gz DXNYFWNIPCOLEI-KRWDZBQOSA-N 0 0 375.494 2.216 50 30 GEEARN Cc1nn(CCO)cc1-c1c(C#N)c(N)nc2c1CN(c1ccccc1F)CC2 ZINC000072140110 222210991 /nfs/dbraw/zinc/21/09/91/222210991.db2.gz WEUWVVVIGRLPHA-UHFFFAOYSA-N 0 0 392.438 2.402 50 30 GEEARN CN(Cc1nccs1)C(=O)C[C@H]1COCCN1C(=O)Nc1cccc(C#N)c1 ZINC000072424416 222258713 /nfs/dbraw/zinc/25/87/13/222258713.db2.gz XLMXCCYFXQLIHT-INIZCTEOSA-N 0 0 399.476 2.296 50 30 GEEARN COC(=O)c1cccc(CN2Cc3c(OC)ccc(OC)c3[C@@H](O)C2)c1C#N ZINC000089435100 222327159 /nfs/dbraw/zinc/32/71/59/222327159.db2.gz JARPQORKJHRGBB-KRWDZBQOSA-N 0 0 382.416 2.411 50 30 GEEARN Cn1nc([C@H]2CCCN(C(=O)c3cccc(C#N)c3)C2)n(-c2ccccc2)c1=O ZINC000077100590 222274015 /nfs/dbraw/zinc/27/40/15/222274015.db2.gz CNVISKCPKITYGX-SFHVURJKSA-N 0 0 387.443 2.462 50 30 GEEARN Cc1noc(C)c1S(=O)(=O)N1CCCC[C@@H](Nc2cccc(C#N)n2)C1 ZINC000082109443 222308675 /nfs/dbraw/zinc/30/86/75/222308675.db2.gz FXKJSOXCMULGPB-OAHLLOKOSA-N 0 0 375.454 2.213 50 30 GEEARN COC(=O)[C@@H](NCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1)C(C)C ZINC000095941199 222360645 /nfs/dbraw/zinc/36/06/45/222360645.db2.gz UMOMBRUUIJISCU-SFHVURJKSA-N 0 0 386.452 2.344 50 30 GEEARN CC(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CCCOC(C)C ZINC000101137751 222468339 /nfs/dbraw/zinc/46/83/39/222468339.db2.gz IZHVLPKSVGYUCX-FCDQGJHFSA-N 0 0 393.447 2.092 50 30 GEEARN COc1ccc(NC(=NS(C)(=O)=O)NCc2cccc(F)c2)cc1OC ZINC000033116417 533987370 /nfs/dbraw/zinc/98/73/70/533987370.db2.gz UJDBAUXMPQBDPF-UHFFFAOYSA-N 0 0 381.429 2.360 50 30 GEEARN C#CCN(Cc1cnc(S(=O)(=O)CC2CC2)n1CCOC)C1CCCCC1 ZINC000019770534 518261843 /nfs/dbraw/zinc/26/18/43/518261843.db2.gz YKHAAAFMHHDKPC-UHFFFAOYSA-N 0 0 393.553 2.481 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCC2(c3ccccc3)CCC2)c1 ZINC000010221951 518289384 /nfs/dbraw/zinc/28/93/84/518289384.db2.gz CMWOCTBUZBCAKX-UHFFFAOYSA-N 0 0 382.485 2.450 50 30 GEEARN C/C(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)=N/N=C1/NC(=O)CS1 ZINC000022342983 518476581 /nfs/dbraw/zinc/47/65/81/518476581.db2.gz RLVIRSLALFLNLT-APSNUPSMSA-N 0 0 380.278 2.362 50 30 GEEARN CC(C)(C)C(=O)/C=C1/SCC(=O)N1CC(=O)Nc1ccc2c(c1)OCO2 ZINC000096514067 518550150 /nfs/dbraw/zinc/55/01/50/518550150.db2.gz HBKNMNBZAZLAFB-REZTVBANSA-N 0 0 376.434 2.386 50 30 GEEARN C=CCN(C(=O)Nc1ccc(N2CCOCC2)cc1C)[C@H]1CCS(=O)(=O)C1 ZINC000095446496 518735458 /nfs/dbraw/zinc/73/54/58/518735458.db2.gz HQPANWLXTJLMBI-KRWDZBQOSA-N 0 0 393.509 2.039 50 30 GEEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1 ZINC000055270712 518799492 /nfs/dbraw/zinc/79/94/92/518799492.db2.gz MDFQSPCBGUUSMC-HIFRSBDPSA-N 0 0 385.493 2.266 50 30 GEEARN C=CCN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C[C@H](O)CC ZINC000036206697 518801329 /nfs/dbraw/zinc/80/13/29/518801329.db2.gz CEPRZTXSGXJZKP-GFCCVEGCSA-N 0 0 379.482 2.229 50 30 GEEARN C=CCOC[C@H](O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(C)C ZINC000036159682 518996220 /nfs/dbraw/zinc/99/62/20/518996220.db2.gz OPTXDYBTVMRHNP-CYBMUJFWSA-N 0 0 377.510 2.247 50 30 GEEARN C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000020461020 519039974 /nfs/dbraw/zinc/03/99/74/519039974.db2.gz JBIWUFNXTSISMG-GOSISDBHSA-N 0 0 388.445 2.417 50 30 GEEARN CC(C)(C)c1ccc([C@@H](C#N)NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1 ZINC000066396438 519047439 /nfs/dbraw/zinc/04/74/39/519047439.db2.gz HTTCWJMTNSAVIT-IERDGZPVSA-N 0 0 382.464 2.385 50 30 GEEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)Nc1ccc(F)cc1 ZINC000012379125 519180736 /nfs/dbraw/zinc/18/07/36/519180736.db2.gz RGBLNIWBKHGEFH-UHFFFAOYSA-N 0 0 391.472 2.166 50 30 GEEARN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnccn1 ZINC000002264025 519220100 /nfs/dbraw/zinc/22/01/00/519220100.db2.gz KHOAFNPCKIROAD-UHFFFAOYSA-N 0 0 396.432 2.381 50 30 GEEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCc2ccco2)c1=N ZINC000100847627 519272299 /nfs/dbraw/zinc/27/22/99/519272299.db2.gz YRHZLBGSUKVDJK-UHFFFAOYSA-N 0 0 389.415 2.146 50 30 GEEARN C=CCn1cc(C[N@@H+]2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)[O-])C2)c(C)n1 ZINC000095366255 519280857 /nfs/dbraw/zinc/28/08/57/519280857.db2.gz JWODRTQXBGBQFP-DYESRHJHSA-N 0 0 383.448 2.449 50 30 GEEARN CC#CCN(Cc1ccco1)C(=O)c1cn(C[C@H]2COc3ccccc3O2)nn1 ZINC000012004386 519338182 /nfs/dbraw/zinc/33/81/82/519338182.db2.gz UVLZKNRKIOAZGV-KRWDZBQOSA-N 0 0 392.415 2.377 50 30 GEEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 ZINC000007801701 519807645 /nfs/dbraw/zinc/80/76/45/519807645.db2.gz USTCCPAJZSCTRA-OAQYLSRUSA-N 0 0 387.480 2.312 50 30 GEEARN CCOc1cc(C=NNc2nnc(SCC(=O)N(CC)CC)[nH]2)ccc1O ZINC000020608568 520641682 /nfs/dbraw/zinc/64/16/82/520641682.db2.gz SGZDMSLYYCOSRL-VCHYOVAHSA-N 0 0 392.485 2.316 50 30 GEEARN Cc1[nH][nH]c(=O)c1[C@H](c1ccccc1I)C(C#N)C#N ZINC000100023300 520900666 /nfs/dbraw/zinc/90/06/66/520900666.db2.gz LQGHVVYSMAHZNL-OLZOCXBDSA-N 0 0 378.173 2.160 50 30 GEEARN CNC(=O)c1nnn(N=Cc2ccc(C)cc2)c1OCC(=O)c1ccc(C)cc1 ZINC000033337999 521929996 /nfs/dbraw/zinc/92/99/96/521929996.db2.gz GAGNQHXULMVXCT-FMCGGJTJSA-N 0 0 391.431 2.398 50 30 GEEARN COc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000018119937 521991102 /nfs/dbraw/zinc/99/11/02/521991102.db2.gz CSTULWDXJNUOOL-UFFVCSGVSA-N 0 0 386.477 2.497 50 30 aggregator GEEARN COc1cc(/C=N\N2CCN(c3ccccn3)CC2)cc(OC)c1OC(C)=O ZINC000004480043 522003551 /nfs/dbraw/zinc/00/35/51/522003551.db2.gz CJZYBKWSYGEVCW-HMAPJEAMSA-N 0 0 384.436 2.180 50 30 GEEARN CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)N[C@](C)(C#N)C1CC1 ZINC000032668200 522505304 /nfs/dbraw/zinc/50/53/04/522505304.db2.gz XLIHRUJDRQWLAW-QGZVFWFLSA-N 0 0 398.385 2.264 50 30 GEEARN COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)cc(OC)c1OC ZINC000020085970 522922459 /nfs/dbraw/zinc/92/24/59/522922459.db2.gz IHOGXEARRCLXDK-MRXNPFEDSA-N 0 0 385.424 2.357 50 30 GEEARN COc1ccc(-c2nn(C(C)=O)cc2/C=C2\S/C(=N\C(C)=O)NC2=O)cc1 ZINC000012363986 523245449 /nfs/dbraw/zinc/24/54/49/523245449.db2.gz LEFBZXWVLDSKOA-NVNXTCNLSA-N 0 0 384.417 2.325 50 30 GEEARN COc1ccc(C2=NC(=NNc3ccc4c(c3)OCCO4)C(=O)O2)cc1OC ZINC000102450450 523873357 /nfs/dbraw/zinc/87/33/57/523873357.db2.gz PNDMOJZYJUGGCF-XLNRJJMWSA-N 0 0 383.360 2.204 50 30 GEEARN N#C[C@H](C1CCCCC1)N1CCN(C(=O)CCNC(=O)c2ccsc2)CC1 ZINC000040155317 534740510 /nfs/dbraw/zinc/74/05/10/534740510.db2.gz COPQMXPCEZMDBS-GOSISDBHSA-N 0 0 388.537 2.485 50 30 GEEARN COc1ccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005341569 524018010 /nfs/dbraw/zinc/01/80/10/524018010.db2.gz GRGFEWGMUYJDHN-CSIMIJJJSA-N 0 0 396.534 2.338 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000013555441 524445073 /nfs/dbraw/zinc/44/50/73/524445073.db2.gz IVCVKZUURJGFDH-FWSWYPJWSA-N 0 0 396.534 2.338 50 30 GEEARN Cc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)CC2=O)c1C ZINC000005879117 524567088 /nfs/dbraw/zinc/56/70/88/524567088.db2.gz QVVFJBHSVDOEHI-IIBYNOLFSA-N 0 0 385.464 2.254 50 30 GEEARN COc1ccccc1Nc1nc2nonc2nc1NN=C(C)c1nonc1C ZINC000012372692 524650080 /nfs/dbraw/zinc/65/00/80/524650080.db2.gz FKKFAHYFUJCHLN-DNTJNYDQSA-N 0 0 381.356 2.293 50 30 GEEARN COc1ccc(O)c(/C=N/N(C)CCN(C)/N=C/c2cc(OC)ccc2O)c1 ZINC000002897180 524724266 /nfs/dbraw/zinc/72/42/66/524724266.db2.gz ZCKMEKQRTXQBEB-JFMUQQRKSA-N 0 0 386.452 2.347 50 30 GEEARN C[C@H](C#N)OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000007813629 525923379 /nfs/dbraw/zinc/92/33/79/525923379.db2.gz OJIZUTSXKFNBFN-GFCCVEGCSA-N 0 0 380.447 2.407 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 ZINC000005595951 526268087 /nfs/dbraw/zinc/26/80/87/526268087.db2.gz RJCYEJIXFNBBEW-INIZCTEOSA-N 0 0 386.335 2.305 50 30 GEEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000003285152 526443407 /nfs/dbraw/zinc/44/34/07/526443407.db2.gz YOSORFCKMSIEMV-UHFFFAOYSA-N 0 0 382.332 2.242 50 30 GEEARN N#C[C@H](C(=O)CCNS(=O)(=O)c1ccccc1F)c1nc2ccccc2[nH]1 ZINC000032682235 526504413 /nfs/dbraw/zinc/50/44/13/526504413.db2.gz GMPHCONHXWDDRL-GFCCVEGCSA-N 0 0 386.408 2.247 50 30 GEEARN NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000017078280 526890404 /nfs/dbraw/zinc/89/04/04/526890404.db2.gz XOPRNAGVIMYZJE-CIAFOILYSA-N 0 0 383.429 2.016 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccccc1 ZINC000102930554 526951006 /nfs/dbraw/zinc/95/10/06/526951006.db2.gz OMTYJNCCLPTHLL-WOOAAIBNSA-N 0 0 396.443 2.424 50 30 GEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102879978 526951352 /nfs/dbraw/zinc/95/13/52/526951352.db2.gz TYECUXAUQVIGTE-HVESIFNPSA-N 0 0 382.372 2.399 50 30 GEEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000036408831 527252286 /nfs/dbraw/zinc/25/22/86/527252286.db2.gz DXQZXJODXIHMCW-UHFFFAOYSA-N 0 0 388.405 2.318 50 30 GEEARN CC(C)[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2ccccn2)CC1 ZINC000065212975 535110875 /nfs/dbraw/zinc/11/08/75/535110875.db2.gz IYAWDFPHCMVOCU-FQEVSTJZSA-N 0 0 391.475 2.056 50 30 GEEARN NC(=NOCC(=O)NCCc1ccc(F)cc1)c1ccnc(N2CCCCC2)c1 ZINC000048325441 570236130 /nfs/dbraw/zinc/23/61/30/570236130.db2.gz IXKWBXYJDXRIQS-UHFFFAOYSA-N 0 0 399.470 2.207 50 30 GEEARN COC(=O)c1ccccc1NC(=O)CN1CCCN(c2ccccc2C#N)CC1 ZINC000048375143 570249192 /nfs/dbraw/zinc/24/91/92/570249192.db2.gz NTGDTSAULPUEOG-UHFFFAOYSA-N 0 0 392.459 2.496 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000001157040 570250578 /nfs/dbraw/zinc/25/05/78/570250578.db2.gz VFNKGYXYGMVCJM-INIZCTEOSA-N 0 0 388.445 2.252 50 30 GEEARN CC(=O)CC[C@@H]1C(=O)[C@@H]2CC=C3CC4(CC[C@]3(C)[C@@H]2[C@@H](O)[C@H]1C=O)OCCO4 ZINC000254578004 570273952 /nfs/dbraw/zinc/27/39/52/570273952.db2.gz UWEKHUACAASNGY-QWSDNZPMSA-N 0 0 390.476 2.226 50 30 GEEARN C=CCN1C(=O)c2ccc(C(=O)NCC(=O)Nc3cccc(C)c3C)cc2C1=O ZINC000012882993 570284063 /nfs/dbraw/zinc/28/40/63/570284063.db2.gz LNIFXDGRCCXDMW-UHFFFAOYSA-N 0 0 391.427 2.454 50 30 GEEARN CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000084734945 570305030 /nfs/dbraw/zinc/30/50/30/570305030.db2.gz RQNUXOMTIWKOQQ-IBGZPJMESA-N 0 0 388.855 2.450 50 30 GEEARN CCCc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C=[NH+]CCN1CCOCC1 ZINC000100163201 570312648 /nfs/dbraw/zinc/31/26/48/570312648.db2.gz IJKFLEPPBWNWGC-STZFKDTASA-N 0 0 399.520 2.479 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc(-n2cccn2)nc1 ZINC000024921068 570346300 /nfs/dbraw/zinc/34/63/00/570346300.db2.gz RFUPYFSTZATVLK-UHFFFAOYSA-N 0 0 386.419 2.370 50 30 GEEARN COc1ccc(OC)c(S(=O)(=O)NCC#CCOc2ccccc2OC)c1 ZINC000090610426 570385685 /nfs/dbraw/zinc/38/56/85/570385685.db2.gz WWDQSSZLHHQPFN-UHFFFAOYSA-N 0 0 391.445 2.073 50 30 GEEARN C=C(C)Cn1c(N=NCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000004814859 570407928 /nfs/dbraw/zinc/40/79/28/570407928.db2.gz BMGHBFDZTNAHOF-AWQFTUOYSA-N 0 0 386.843 2.109 50 30 GEEARN CCOC(=O)[C@]1(C#N)[C@@H](/C=C/c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000000721512 570412977 /nfs/dbraw/zinc/41/29/77/570412977.db2.gz KKGGNFRPXOFJLG-JXPOREOESA-N 0 0 375.421 2.381 50 30 GEEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2OC)N2N=CNC2=N1 ZINC000004868263 570414173 /nfs/dbraw/zinc/41/41/73/570414173.db2.gz PFSQCXFKODZDFO-GOSISDBHSA-N 0 0 390.399 2.264 50 30 GEEARN N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN21 ZINC000245312631 570435448 /nfs/dbraw/zinc/43/54/48/570435448.db2.gz WPODMFNWOAQUAS-RCOXNQKVSA-N 0 0 399.406 2.497 50 30 GEEARN CC(C)Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917381 570461673 /nfs/dbraw/zinc/46/16/73/570461673.db2.gz SROJIUKJSXVQTH-IFRROFPPSA-N 0 0 392.822 2.318 50 30 GEEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(c4ncccn4)CC3)sc2C1 ZINC000035884147 570471437 /nfs/dbraw/zinc/47/14/37/570471437.db2.gz DCPZWOPUPCZHRO-CQSZACIVSA-N 0 0 396.520 2.295 50 30 GEEARN CCNC(=O)CN1CCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 ZINC000029335568 570472316 /nfs/dbraw/zinc/47/23/16/570472316.db2.gz JSTFGBUQAAGRBO-UHFFFAOYSA-N 0 0 399.495 2.165 50 30 GEEARN COc1ccc(CC[NH2+][C@@H](CC(=O)Nc2ccccc2C#N)C(=O)[O-])cc1OC ZINC000005258624 570527878 /nfs/dbraw/zinc/52/78/78/570527878.db2.gz TVWKUQRMDJCXNQ-KRWDZBQOSA-N 0 0 397.431 2.190 50 30 GEEARN C=CC[NH2+][C@@H](CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)C(=O)[O-] ZINC000005258937 570528275 /nfs/dbraw/zinc/52/82/75/570528275.db2.gz WQMADHGWPRGOAX-LBPRGKRZSA-N 0 0 380.466 2.361 50 30 GEEARN CCOc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034858790 570545360 /nfs/dbraw/zinc/54/53/60/570545360.db2.gz CWQDAPXLGFQOPO-UHFFFAOYSA-N 0 0 388.449 2.203 50 30 GEEARN Cc1cc(CN2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)no1 ZINC000022785828 570547510 /nfs/dbraw/zinc/54/75/10/570547510.db2.gz ITJKLAZIHHAIQR-UHFFFAOYSA-N 0 0 385.493 2.161 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005302562 570550380 /nfs/dbraw/zinc/55/03/80/570550380.db2.gz TVQWRDBNLYKNQK-JPUDBKAVSA-N 0 0 396.534 2.338 50 30 GEEARN CCOc1ccccc1N1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005377204 570569584 /nfs/dbraw/zinc/56/95/84/570569584.db2.gz VKHCPXLICIZALZ-VWJITQGSSA-N 0 0 382.507 2.343 50 30 GEEARN Cc1cc(C(F)(F)F)nn1CCC(=O)N1NC(C(F)F)=C[C@@]1(O)C(F)F ZINC000006787397 570593015 /nfs/dbraw/zinc/59/30/15/570593015.db2.gz ZTYSYWIDCUTQIM-GFCCVEGCSA-N 0 0 390.259 2.408 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-] ZINC000005499591 570614678 /nfs/dbraw/zinc/61/46/78/570614678.db2.gz UPRPJLMMMKUZEC-ZDUSSCGKSA-N 0 0 382.376 2.172 50 30 GEEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000005499632 570614690 /nfs/dbraw/zinc/61/46/90/570614690.db2.gz UPRPJLMMMKUZEC-CYBMUJFWSA-N 0 0 382.376 2.172 50 30 GEEARN CC[C@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000005643049 570678706 /nfs/dbraw/zinc/67/87/06/570678706.db2.gz AWLHKSZQLWZYGD-GJZGRUSLSA-N 0 0 395.550 2.476 50 30 GEEARN N#Cc1ccc(C(=O)N2CC[C@H](n3cc(-c4nc(C5CC5)no4)nn3)C2)cc1 ZINC000169778241 570687794 /nfs/dbraw/zinc/68/77/94/570687794.db2.gz MMKPSBOUQBJFJN-HNNXBMFYSA-N 0 0 375.392 2.164 50 30 GEEARN Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(CCC#N)Cc1ccco1 ZINC000058195860 570718459 /nfs/dbraw/zinc/71/84/59/570718459.db2.gz BSYCFXJGOJJFGR-UHFFFAOYSA-N 0 0 377.404 2.218 50 30 GEEARN COc1ccc(N[C@@H](C)C(=O)Nc2ccccc2C#N)cc1NS(C)(=O)=O ZINC000032771537 570805130 /nfs/dbraw/zinc/80/51/30/570805130.db2.gz GPRXAYJYAXNMFH-LBPRGKRZSA-N 0 0 388.449 2.377 50 30 GEEARN O=C(N=C1C=CC(C(=O)NC2CCCCC2)=CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158085 570875812 /nfs/dbraw/zinc/87/58/12/570875812.db2.gz NOKQMMLFJAXXKX-INIZCTEOSA-N 0 0 379.482 2.142 50 30 GEEARN O=C(N=C1C=CC(C(=O)Nc2ccc(F)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158383 570876337 /nfs/dbraw/zinc/87/63/37/570876337.db2.gz KXGJYDCMPPWFAE-INIZCTEOSA-N 0 0 391.424 2.471 50 30 GEEARN C=CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(Cl)cc2)c2ccccc21 ZINC000033268674 570892895 /nfs/dbraw/zinc/89/28/95/570892895.db2.gz BJGZUTUYGLXWNX-UHFFFAOYSA-N 0 0 383.835 2.319 50 30 GEEARN N#Cc1cc2n(n1)CCCN(C(=O)N[C@H]1CCCN(Cc3ccc(F)cc3)C1)C2 ZINC000584897264 570893491 /nfs/dbraw/zinc/89/34/91/570893491.db2.gz CRWKNYVYKQJROI-SFHVURJKSA-N 0 0 396.470 2.474 50 30 GEEARN CN(CC(=O)N1CCC[C@H]2CCCC[C@H]21)S(=O)(=O)c1ccc(C#N)cc1 ZINC000152738034 570910647 /nfs/dbraw/zinc/91/06/47/570910647.db2.gz MKICSNVQSGFYQH-SJLPKXTDSA-N 0 0 375.494 2.360 50 30 GEEARN COc1ccccc1C1(CNC(=O)C(=O)Nc2ccccc2C#N)CCOCC1 ZINC000016975598 570921289 /nfs/dbraw/zinc/92/12/89/570921289.db2.gz HRSOHLRVWZJTGL-UHFFFAOYSA-N 0 0 393.443 2.370 50 30 GEEARN CC[C@H](C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000105350171 570921960 /nfs/dbraw/zinc/92/19/60/570921960.db2.gz PGUYIOUTQNSYBR-KRKRWNIXSA-N 0 0 395.550 2.400 50 30 GEEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4ccccc4n3C)CC2)o1 ZINC000031917000 570924586 /nfs/dbraw/zinc/92/45/86/570924586.db2.gz YQWCNNREBKWVSK-UHFFFAOYSA-N 0 0 396.476 2.182 50 30 GEEARN CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccnc3)CC(=O)N21 ZINC000002103703 570942718 /nfs/dbraw/zinc/94/27/18/570942718.db2.gz OAVNYPICESTUHH-AMAFCZHPSA-N 0 0 387.443 2.428 50 30 GEEARN O=C(C=NOCC(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F ZINC000252458578 570959811 /nfs/dbraw/zinc/95/98/11/570959811.db2.gz UUFFKVOBJIVIHJ-UHFFFAOYSA-N 0 0 377.303 2.273 50 30 GEEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)CCO)nc2c1=O ZINC000072480700 570972012 /nfs/dbraw/zinc/97/20/12/570972012.db2.gz XDFYCQFOXVEPRM-UHFFFAOYSA-N 0 0 386.839 2.067 50 30 GEEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000044973968 570985079 /nfs/dbraw/zinc/98/50/79/570985079.db2.gz KBRPQIAFTSUACA-CQSZACIVSA-N 0 0 396.403 2.182 50 30 GEEARN COc1ccc(CC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)cc1OC ZINC000252549043 570995048 /nfs/dbraw/zinc/99/50/48/570995048.db2.gz QQJJAWAFNXFACB-WKILWMFISA-N 0 0 396.447 2.414 50 30 GEEARN COC(=O)[C@@H]1Cc2ccsc2C(=NNS(=O)(=O)c2ccc(C)cc2)C1 ZINC000252593674 571002793 /nfs/dbraw/zinc/00/27/93/571002793.db2.gz BLMPITSOBCOFNW-CYBMUJFWSA-N 0 0 378.475 2.475 50 30 GEEARN CCc1ccc(S(=O)(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)s1 ZINC000225490675 645389217 /nfs/dbraw/zinc/38/92/17/645389217.db2.gz CODNWXGSTSGQCV-LBPRGKRZSA-N 0 0 378.479 2.204 50 30 GEEARN CN(Cc1cnccn1)S(=O)(=O)c1cc(Br)c(C#N)cc1F ZINC000253431538 645570398 /nfs/dbraw/zinc/57/03/98/645570398.db2.gz WFPHDRBGSZTLSM-UHFFFAOYSA-N 0 0 385.218 2.071 50 30 GEEARN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000005249799 531518769 /nfs/dbraw/zinc/51/87/69/531518769.db2.gz UXKBZXPAQVNTLF-RJUWSTHFSA-N 0 0 378.397 2.327 50 30 GEEARN CCS(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000006747161 531530315 /nfs/dbraw/zinc/53/03/15/531530315.db2.gz ALFHIOOIXLYRQA-UHFFFAOYSA-N 0 0 381.523 2.499 50 30 GEEARN N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(Br)cc1 ZINC000019867680 531580255 /nfs/dbraw/zinc/58/02/55/531580255.db2.gz YHLODLJPHXUGPK-UHFFFAOYSA-N 0 0 388.250 2.414 50 30 GEEARN O=C(NCC#CCO)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000328590184 532793903 /nfs/dbraw/zinc/79/39/03/532793903.db2.gz ZYKQTUXQGOXFTH-UHFFFAOYSA-N 0 0 378.837 2.441 50 30 GEEARN N=C(N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nonc1N ZINC000001899199 212258410 /nfs/dbraw/zinc/25/84/10/212258410.db2.gz XWJGWDJABPMUFZ-NGYBGAFCSA-N 0 0 375.732 2.422 50 30 GEEARN C=CCSc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C ZINC000010386049 212256369 /nfs/dbraw/zinc/25/63/69/212256369.db2.gz OQNWQPCYFFPXDW-UHFFFAOYSA-N 0 0 376.869 2.414 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(F)cc1 ZINC000001057236 212210638 /nfs/dbraw/zinc/21/06/38/212210638.db2.gz UVWDTBWNOGEWCF-OAHLLOKOSA-N 0 0 383.423 2.424 50 30 GEEARN CCN(CC)c1ccc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CCC3)cc1 ZINC000000951781 212199822 /nfs/dbraw/zinc/19/98/22/212199822.db2.gz LNYWXYWOUIXPIM-MRXNPFEDSA-N 0 0 380.448 2.474 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1 ZINC000000827805 212187042 /nfs/dbraw/zinc/18/70/42/212187042.db2.gz ZSAFIMHUYUZNIN-OAHLLOKOSA-N 0 0 389.386 2.388 50 30 GEEARN C#CCOc1ccc(F)cc1NC(=O)C(=O)NC[C@H](O)c1ccc(Cl)cc1 ZINC000170645511 212114809 /nfs/dbraw/zinc/11/48/09/212114809.db2.gz AUJQNQDUJAQMEE-INIZCTEOSA-N 0 0 390.798 2.279 50 30 GEEARN C=CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCC=C)cc2)cc1 ZINC000170623954 212112643 /nfs/dbraw/zinc/11/26/43/212112643.db2.gz YBQLEXWRADXXFO-UHFFFAOYSA-N 0 0 392.502 2.282 50 30 GEEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NC2CC2)c1C ZINC000021807293 212106487 /nfs/dbraw/zinc/10/64/87/212106487.db2.gz JBJVCJJIVVKFLR-UHFFFAOYSA-N 0 0 377.448 2.264 50 30 GEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/C(=O)OCC)cc1 ZINC000002137133 212101988 /nfs/dbraw/zinc/10/19/88/212101988.db2.gz KODFPUCSQAAGOS-VAWYXSNFSA-N 0 0 378.450 2.107 50 30 GEEARN C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCOCC2)n1 ZINC000002495574 212101415 /nfs/dbraw/zinc/10/14/15/212101415.db2.gz WJIOOUYHFRHXJO-UHFFFAOYSA-N 0 0 387.284 2.178 50 30 GEEARN C=CCSc1nnc(NC(=O)CCc2c(C)nc3ncnn3c2C)s1 ZINC000008881730 212096060 /nfs/dbraw/zinc/09/60/60/212096060.db2.gz CHLZQVZCPCMSGK-UHFFFAOYSA-N 0 0 375.483 2.442 50 30 GEEARN C=CCN1C(=O)NC(=O)C(CCc2ccncc2)(CCc2ccncc2)C1=O ZINC000004819354 212079571 /nfs/dbraw/zinc/07/95/71/212079571.db2.gz ZOCSOLYOIJMMEU-UHFFFAOYSA-N 0 0 378.432 2.293 50 30 GEEARN C=CCn1c(SCC(=O)NC(=O)NCC)nc2sc3c(c2c1=O)CCC3 ZINC000003516214 220652815 /nfs/dbraw/zinc/65/28/15/220652815.db2.gz RSBIRTZTAHVLKX-UHFFFAOYSA-N 0 0 392.506 2.071 50 30 GEEARN COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2ccco2)c1=O ZINC000005215668 220844978 /nfs/dbraw/zinc/84/49/78/220844978.db2.gz LFMYWYNDAQDDNA-SSDVNMTOSA-N 0 0 388.387 2.416 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005425893 220868923 /nfs/dbraw/zinc/86/89/23/220868923.db2.gz XSULBANZPFBFGZ-NMWGMQSGSA-N 0 0 396.490 2.063 50 30 GEEARN N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1 ZINC000007805756 221013938 /nfs/dbraw/zinc/01/39/38/221013938.db2.gz IAIMTICOYCDFMU-NTEUORMPSA-N 0 0 381.457 2.317 50 30 GEEARN COc1ccccc1N1CCN(C(=O)COC(=O)c2ccc(C#N)cc2)CC1 ZINC000008069273 221025941 /nfs/dbraw/zinc/02/59/41/221025941.db2.gz KVPHREIBMAWRMQ-UHFFFAOYSA-N 0 0 379.416 2.072 50 30 GEEARN CCCCCCCn1c(S[C@H](C)C(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000008426351 221041205 /nfs/dbraw/zinc/04/12/05/221041205.db2.gz GXIWWWSSCSOFAD-GFCCVEGCSA-N 0 0 396.513 2.437 50 30 GEEARN C=CCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2F)c(=O)n1C ZINC000008706251 221050484 /nfs/dbraw/zinc/05/04/84/221050484.db2.gz GEJHLAQZQSEPOP-CYBMUJFWSA-N 0 0 396.426 2.027 50 30 GEEARN COc1ccc(CCN2CN=C(Nc3nc4ccccc4o3)NC2)cc1OC ZINC000008738945 221054146 /nfs/dbraw/zinc/05/41/46/221054146.db2.gz ZLQLPZJFCWIAFM-UHFFFAOYSA-N 0 0 381.436 2.485 50 30 GEEARN Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1 ZINC000009155468 221072768 /nfs/dbraw/zinc/07/27/68/221072768.db2.gz VACNNSBQSQXJHS-UHFFFAOYSA-N 0 0 384.461 2.240 50 30 GEEARN Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(C#N)cc1 ZINC000009582640 221086699 /nfs/dbraw/zinc/08/66/99/221086699.db2.gz YEQQXEBSBJIUIG-UHFFFAOYSA-N 0 0 381.417 2.185 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)COc2cccc3ccccc32)c1 ZINC000012774787 221230148 /nfs/dbraw/zinc/23/01/48/221230148.db2.gz OUGHHTKRUPCICO-QGZVFWFLSA-N 0 0 378.384 2.100 50 30 GEEARN Cc1nn(-c2ccccc2)c(COC(=O)c2ccc(-n3cnnn3)cc2)c1C#N ZINC000012944298 221249163 /nfs/dbraw/zinc/24/91/63/221249163.db2.gz VPHPSIJHZSIVRT-UHFFFAOYSA-N 0 0 385.387 2.385 50 30 GEEARN C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(CN2CCOCC2)cc1 ZINC000012979149 221252182 /nfs/dbraw/zinc/25/21/82/221252182.db2.gz KWXFXJZPLMUZBC-KRWDZBQOSA-N 0 0 379.460 2.474 50 30 GEEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccsc3)CC2)cc1 ZINC000012995582 221254430 /nfs/dbraw/zinc/25/44/30/221254430.db2.gz MWFIXUNQQYJRKT-ZZXKWVIFSA-N 0 0 387.486 2.166 50 30 GEEARN CC(=O)c1cccc(N2C(=NC(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000013115531 221261341 /nfs/dbraw/zinc/26/13/41/221261341.db2.gz CQUAAHWMEOWMQJ-PLDZJGDPSA-N 0 0 380.491 2.147 50 30 GEEARN CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(-c3ccccc3C#N)cc2)C1=O ZINC000014197617 221304035 /nfs/dbraw/zinc/30/40/35/221304035.db2.gz MKTJBYSDZMZFDG-SFHVURJKSA-N 0 0 397.456 2.080 50 30 GEEARN COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)COc2cc(Cl)ccc2Cl)c1 ZINC000015544274 221337486 /nfs/dbraw/zinc/33/74/86/221337486.db2.gz MKIJWMCVMXKEGV-ZDUSSCGKSA-N 0 0 397.214 2.253 50 30 GEEARN COc1ccc(/N=C2/c3ccccc3N(CN3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000016216063 221359572 /nfs/dbraw/zinc/35/95/72/221359572.db2.gz MQWCPHLXDFTUBT-GFMRDNFCSA-N 0 0 392.459 2.317 50 30 GEEARN O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000018200804 221389667 /nfs/dbraw/zinc/38/96/67/221389667.db2.gz TYADICXIHJPBGG-ABAIWWIYSA-N 0 0 376.372 2.009 50 30 GEEARN COc1ccc(CNC(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1 ZINC000206608723 136199413 /nfs/dbraw/zinc/19/94/13/136199413.db2.gz GIVCGGMPQQIUNG-UHFFFAOYSA-N 0 0 380.452 2.073 50 30 GEEARN N#Cc1cccnc1N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 ZINC000023763139 221603078 /nfs/dbraw/zinc/60/30/78/221603078.db2.gz YQZRVEOCDKSGLE-UHFFFAOYSA-N 0 0 392.850 2.479 50 30 GEEARN N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)NCc2ccc(F)cc2)c1=O ZINC000049006189 221994587 /nfs/dbraw/zinc/99/45/87/221994587.db2.gz KJPNVBXMXJLNED-UHFFFAOYSA-N 0 0 380.354 2.377 50 30 GEEARN O=C(Nc1n[nH]c(-c2ccccn2)n1)c1ccc(=O)n(-c2ccc(F)cc2)n1 ZINC000053527062 222011299 /nfs/dbraw/zinc/01/12/99/222011299.db2.gz MMFKMPOIYICFFZ-UHFFFAOYSA-N 0 0 377.339 2.188 50 30 GEEARN CC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccc(C#N)cc1)[C@H](C(=O)N(C)C)C2 ZINC000065167395 222104528 /nfs/dbraw/zinc/10/45/28/222104528.db2.gz SFLKSTIVZNOBHD-FQEVSTJZSA-N 0 0 390.443 2.172 50 30 GEEARN CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000058211162 222045741 /nfs/dbraw/zinc/04/57/41/222045741.db2.gz VNBZDMZZVOOWAH-KRWDZBQOSA-N 0 0 375.494 2.217 50 30 GEEARN C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)NCC#CCN1CCc2ccccc2C1 ZINC000077197648 222275031 /nfs/dbraw/zinc/27/50/31/222275031.db2.gz YYRVRSQOXNTYDT-JTSKRJEESA-N 0 0 376.456 2.393 50 30 GEEARN CCOC(=O)c1cnn(CC(=O)N(Cc2ccco2)CC(F)(F)F)c1C#N ZINC000095997504 222369646 /nfs/dbraw/zinc/36/96/46/222369646.db2.gz RZCWAFSFFOGECL-UHFFFAOYSA-N 0 0 384.314 2.116 50 30 GEEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)Cc1ccc(O)c(O)c1 ZINC000096011694 222370495 /nfs/dbraw/zinc/37/04/95/222370495.db2.gz ZINFJMBLCAMOFI-GFCCVEGCSA-N 0 0 393.447 2.309 50 30 GEEARN CCCCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C ZINC000096019874 222373546 /nfs/dbraw/zinc/37/35/46/222373546.db2.gz XYZWRKJBGCUXKK-UHFFFAOYSA-N 0 0 382.486 2.049 50 30 GEEARN C#CCN(CC#C)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000072304665 518256171 /nfs/dbraw/zinc/25/61/71/518256171.db2.gz XIOWRUCQIXFNHE-UHFFFAOYSA-N 0 0 394.496 2.336 50 30 GEEARN C=C(C)CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])cc(OC)c3oc2=O)CC1 ZINC000054178073 518605136 /nfs/dbraw/zinc/60/51/36/518605136.db2.gz HXPCRNXEVXIHMA-UHFFFAOYSA-N 0 0 387.392 2.044 50 30 GEEARN C=CCN(C(=O)c1nn(-c2ccc(C)cc2)c2c1CCC2)[C@@H]1CCS(=O)(=O)C1 ZINC000057238634 518740509 /nfs/dbraw/zinc/74/05/09/518740509.db2.gz NCNWCJQKBYCAIF-QGZVFWFLSA-N 0 0 399.516 2.485 50 30 GEEARN C=CCN([C@H]1CCc2ccccc21)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000032916402 518803183 /nfs/dbraw/zinc/80/31/83/518803183.db2.gz RLPDCSSIBICZCW-SFHVURJKSA-N 0 0 397.456 2.081 50 30 GEEARN C=CCN1C(=O)C(=CNc2ccc(Cc3ccncc3)cc2)C(=O)NC1=S ZINC000013165832 518822510 /nfs/dbraw/zinc/82/25/10/518822510.db2.gz UTFGRBFCIFXZRH-GHRIWEEISA-N 0 0 378.457 2.398 50 30 GEEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)cc3C)c(=O)c21 ZINC000065132947 518837370 /nfs/dbraw/zinc/83/73/70/518837370.db2.gz MPXOQKYIVJXCFM-UHFFFAOYSA-N 0 0 384.461 2.124 50 30 GEEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1 ZINC000029890584 518957065 /nfs/dbraw/zinc/95/70/65/518957065.db2.gz JUMVOUIIMBFKLJ-UHFFFAOYSA-N 0 0 387.417 2.262 50 30 GEEARN C=CCOC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc21 ZINC000020057938 518977730 /nfs/dbraw/zinc/97/77/30/518977730.db2.gz JCRMABIDOVADEV-UHFFFAOYSA-N 0 0 395.463 2.232 50 30 GEEARN C=CCOC[C@@H](O)CN(CCC)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000036159911 518982829 /nfs/dbraw/zinc/98/28/29/518982829.db2.gz IKSDRTVJABTWLQ-ZDUSSCGKSA-N 0 0 377.510 2.249 50 30 GEEARN C=CCn1c(C)nnc1SCC(=O)Nn1cnc2sc(C)c(C)c2c1=O ZINC000008356798 519172213 /nfs/dbraw/zinc/17/22/13/519172213.db2.gz ODPSDCIHFTZJAS-UHFFFAOYSA-N 0 0 390.494 2.023 50 30 GEEARN C=CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000008883771 519231415 /nfs/dbraw/zinc/23/14/15/519231415.db2.gz BWJWESGNZWGMCK-CYBMUJFWSA-N 0 0 395.481 2.480 50 30 GEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1F ZINC000100874822 519262597 /nfs/dbraw/zinc/26/25/97/519262597.db2.gz YJZKNHYPKGDJJX-JZJYNLBNSA-N 0 0 391.449 2.416 50 30 GEEARN CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@]1(NC(=O)CC(C)C)C(F)(F)F ZINC000013362434 519367056 /nfs/dbraw/zinc/36/70/56/519367056.db2.gz POQKIJMWGOGGMA-GUYCJALGSA-N 0 0 390.402 2.334 50 30 GEEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000017028163 519447809 /nfs/dbraw/zinc/44/78/09/519447809.db2.gz KZTNTBYIVKEAOJ-QDASYUEBSA-N 0 0 381.523 2.010 50 30 GEEARN CC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2 ZINC000012364240 519701692 /nfs/dbraw/zinc/70/16/92/519701692.db2.gz DAUKFMFYVDVXAL-DIFFPNOSSA-N 0 0 388.386 2.088 50 30 GEEARN CCCCCCn1c(N=NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033908843 520138249 /nfs/dbraw/zinc/13/82/49/520138249.db2.gz CROQDADEZBZJLF-BKUYFWCQSA-N 0 0 398.467 2.458 50 30 GEEARN CCOC(=O)[C@@]1(C#N)[C@H](/C=C\c2ccccc2)C(OC)(OC)C1(OC)OC ZINC000017241790 521174694 /nfs/dbraw/zinc/17/46/94/521174694.db2.gz KKGGNFRPXOFJLG-MZVJFUNZSA-N 0 0 375.421 2.381 50 30 GEEARN COc1cc(C(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc(OC)c1OC ZINC000018161695 522170275 /nfs/dbraw/zinc/17/02/75/522170275.db2.gz KQIHIFNSOJZLLZ-UHFFFAOYSA-N 0 0 375.337 2.098 50 30 GEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1 ZINC000102496991 523789729 /nfs/dbraw/zinc/78/97/29/523789729.db2.gz UCAMDAYZCIWZDY-SELCWUDQSA-N 0 0 382.416 2.467 50 30 GEEARN N#CCn1c(COC(=O)/C=C\c2ccc3c(c2)OCO3)nc2ccccc2c1=O ZINC000035681599 534734636 /nfs/dbraw/zinc/73/46/36/534734636.db2.gz RBCBGLFNBGMRGE-VURMDHGXSA-N 0 0 389.367 2.405 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000245229022 523821344 /nfs/dbraw/zinc/82/13/44/523821344.db2.gz LIYAUHWLYPEMEU-KWFOWWHHSA-N 0 0 396.490 2.063 50 30 GEEARN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000101300121 523822413 /nfs/dbraw/zinc/82/24/13/523822413.db2.gz PGUYIOUTQNSYBR-KYBCUDFBSA-N 0 0 395.550 2.400 50 30 GEEARN COc1ccc(Cc2nc(NC(=O)Cn3cnc4ccccc4c3=O)n[nH]2)cc1 ZINC000095473814 524161287 /nfs/dbraw/zinc/16/12/87/524161287.db2.gz KKUNKWNTGVAISN-UHFFFAOYSA-N 0 0 390.403 2.402 50 30 GEEARN COc1ccccc1-c1nc(NC(=O)CN2C(=O)COc3ccccc32)n[nH]1 ZINC000058209566 524277820 /nfs/dbraw/zinc/27/78/20/524277820.db2.gz OVBBSNUROUIODZ-UHFFFAOYSA-N 0 0 379.376 2.494 50 30 GEEARN COc1ccccc1C(=O)N/C(C)=C1/C(=O)c2ccccc2S(=O)(=O)N1C ZINC000009341041 524339965 /nfs/dbraw/zinc/33/99/65/524339965.db2.gz WOYPROUMUVOWLO-ATVHPVEESA-N 0 0 386.429 2.174 50 30 GEEARN COc1ccccc1CN1/C(=N/C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000013555439 524444328 /nfs/dbraw/zinc/44/43/28/524444328.db2.gz IVCVKZUURJGFDH-XACUDEJRSA-N 0 0 396.534 2.338 50 30 GEEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2ccc(Cl)cc2)cc1OC ZINC000022625454 524997096 /nfs/dbraw/zinc/99/70/96/524997096.db2.gz ZHSUXUQKWKYHQW-UHFFFAOYSA-N 0 0 397.884 2.193 50 30 GEEARN Cc1ccccc1C(=S)N/N=C1\c2ccccc2N(CN2CCOCC2)C1=O ZINC000100801921 525067495 /nfs/dbraw/zinc/06/74/95/525067495.db2.gz SYUOXFQUZBCTSG-ZBJSNUHESA-N 0 0 394.500 2.301 50 30 GEEARN Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n(CCC#N)n1 ZINC000054538067 525246633 /nfs/dbraw/zinc/24/66/33/525246633.db2.gz QWPIVMMNCLLOQX-UHFFFAOYSA-N 0 0 395.872 2.261 50 30 GEEARN Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000034886078 525281835 /nfs/dbraw/zinc/28/18/35/525281835.db2.gz VLDDBWVYHCJTDK-UHFFFAOYSA-N 0 0 387.461 2.483 50 30 GEEARN Cc1ccc(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)cc1C ZINC000032577586 525515830 /nfs/dbraw/zinc/51/58/30/525515830.db2.gz QPDJSEAHLMFTQB-FBHDLOMBSA-N 0 0 384.461 2.056 50 30 GEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCC(=O)OC(C)(C)C)cc1 ZINC000096503410 525621394 /nfs/dbraw/zinc/62/13/94/525621394.db2.gz ATHTXRBMNTZSMB-UHFFFAOYSA-N 0 0 388.482 2.465 50 30 GEEARN Cc1c(C(=O)OCC(=O)NC2(C#N)CCCCC2)sc2[nH]c(C)nc(=O)c12 ZINC000005311559 525670870 /nfs/dbraw/zinc/67/08/70/525670870.db2.gz SNDAVDRXOWKSSU-UHFFFAOYSA-N 0 0 388.449 2.101 50 30 GEEARN COc1cccc(CN2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005307329 525925952 /nfs/dbraw/zinc/92/59/52/525925952.db2.gz PJYWHNQHJCJITE-MKRGEVTBSA-N 0 0 396.534 2.338 50 30 GEEARN COc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101313556 526138439 /nfs/dbraw/zinc/13/84/39/526138439.db2.gz RSVQPNVZNKTLFV-NHYXNVPJSA-N 0 0 382.507 2.343 50 30 GEEARN C=CCN1/C(=N/C(=O)CCCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005268043 526388846 /nfs/dbraw/zinc/38/88/46/526388846.db2.gz LTAGUYOTAQUQDI-IEAPLQLESA-N 0 0 378.519 2.292 50 30 GEEARN N#CCOc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN(c4ccccn4)CC3)c2c1 ZINC000036360604 526474545 /nfs/dbraw/zinc/47/45/45/526474545.db2.gz HZVQKGTVOILYFU-HXUWFJFHSA-N 0 0 391.431 2.413 50 30 GEEARN N#C[C@@H](CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 ZINC000002617488 526494346 /nfs/dbraw/zinc/49/43/46/526494346.db2.gz KTOOJGOXLGTPBZ-GOSISDBHSA-N 0 0 383.473 2.217 50 30 GEEARN N#C[C@H]1CN(C(=O)NCc2ccc3c(c2)OCO3)CCN1Cc1ccccc1 ZINC000078813079 526513656 /nfs/dbraw/zinc/51/36/56/526513656.db2.gz DRIUFLCUYMSOKV-SFHVURJKSA-N 0 0 378.432 2.335 50 30 GEEARN N#Cc1nccnc1N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000095468668 526793902 /nfs/dbraw/zinc/79/39/02/526793902.db2.gz NNOLGBTVKKAIHV-INIZCTEOSA-N 0 0 383.253 2.498 50 30 GEEARN N=C(NN=Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000018166152 526825668 /nfs/dbraw/zinc/82/56/68/526825668.db2.gz OBCKUDFIANPTOG-PPAWOMOGSA-N 0 0 396.428 2.339 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1 ZINC000009374929 526834432 /nfs/dbraw/zinc/83/44/32/526834432.db2.gz UMMVHEVCQAOGLJ-INIZCTEOSA-N 0 0 389.429 2.041 50 30 GEEARN NC(=O)CC1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020508860 526905790 /nfs/dbraw/zinc/90/57/90/526905790.db2.gz JGQQAYSNDGZMLD-XOMICKMZSA-N 0 0 383.429 2.422 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1 ZINC000102932384 526950422 /nfs/dbraw/zinc/95/04/22/526950422.db2.gz GHYFXSDTQDTGFI-GROYHEBESA-N 0 0 378.388 2.383 50 30 GEEARN C#CCNS(=O)(=O)c1cccc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)c1 ZINC000016235169 527054580 /nfs/dbraw/zinc/05/45/80/527054580.db2.gz KVZXULSOCNIAJE-UHFFFAOYSA-N 0 0 398.484 2.412 50 30 GEEARN Cc1nn(/C(=C/c2cnn(C)c2)C(=O)/C=C/c2cnn(C)c2)c(C)c1[N+](=O)[O-] ZINC000072334186 527573869 /nfs/dbraw/zinc/57/38/69/527573869.db2.gz GVOCQBQKUPVJMU-OWRQJNCQSA-N 0 0 381.396 2.156 50 30 GEEARN CCCCCCCCNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000100339392 528130908 /nfs/dbraw/zinc/13/09/08/528130908.db2.gz ZIYSVQNVFRGYSP-UHFFFAOYSA-N 0 0 378.521 2.317 50 30 GEEARN CCOCC(=O)N1CC(=O)N(c2ccccc2C#N)C[C@H]1Cc1ccccc1 ZINC000082161070 535407308 /nfs/dbraw/zinc/40/73/08/535407308.db2.gz XRNJBZMXXSVLBC-LJQANCHMSA-N 0 0 377.444 2.381 50 30 GEEARN C#CCN(CC=C)C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1 ZINC000012474302 570237528 /nfs/dbraw/zinc/23/75/28/570237528.db2.gz IETMPDFHNLWISS-UHFFFAOYSA-N 0 0 384.476 2.354 50 30 GEEARN CCOC(=O)CC[C@@](C#N)(c1cc(OC)c(OC)c(OC)c1)N1CCOCC1 ZINC000020412989 570254594 /nfs/dbraw/zinc/25/45/94/570254594.db2.gz FZLNFHHXMLWQBL-HXUWFJFHSA-N 0 0 392.452 2.107 50 30 GEEARN C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000023436700 570323725 /nfs/dbraw/zinc/32/37/25/570323725.db2.gz HQPFJCMPQDILOM-KRWDZBQOSA-N 0 0 376.460 2.021 50 30 GEEARN CN(CCC#N)C(=O)COC(=O)c1csc(COc2ccc(F)cc2)n1 ZINC000023008628 570340280 /nfs/dbraw/zinc/34/02/80/570340280.db2.gz WXFWLZYXBQAHIU-UHFFFAOYSA-N 0 0 377.397 2.390 50 30 GEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccsc1 ZINC000003646254 570349631 /nfs/dbraw/zinc/34/96/31/570349631.db2.gz OCEUPTVKHFYQGB-ZDUSSCGKSA-N 0 0 377.425 2.311 50 30 GEEARN C/C(Cl)=C/Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004696892 570394213 /nfs/dbraw/zinc/39/42/13/570394213.db2.gz VGTCDNAPZNIXNN-VBWGNYHVSA-N 0 0 386.843 2.402 50 30 GEEARN C=CCN1C(=O)/C(=C\c2ccccc2I)C(=O)NC1=S ZINC000012343730 570394915 /nfs/dbraw/zinc/39/49/15/570394915.db2.gz ZLIZQMQIPPRCAZ-NTMALXAHSA-N 0 0 398.225 2.104 50 30 GEEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000004756132 570403817 /nfs/dbraw/zinc/40/38/17/570403817.db2.gz DDISSTXRFOTNQX-LJQANCHMSA-N 0 0 396.443 2.499 50 30 GEEARN COCOC(=O)[C@H]1N=CC(=NCc2ccc([N+](=O)[O-])cc2)C(=O)SC1(C)C ZINC000252617572 570419666 /nfs/dbraw/zinc/41/96/66/570419666.db2.gz KWAAMLRWXDYULY-CQSZACIVSA-N 0 0 393.421 2.012 50 30 GEEARN Cc1cc(C)n(CCCN(C)C(=O)NC2CCN(c3ncccc3C#N)CC2)n1 ZINC000584884201 570497038 /nfs/dbraw/zinc/49/70/38/570497038.db2.gz AKYOEMRHYGIWOE-UHFFFAOYSA-N 0 0 395.511 2.467 50 30 GEEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1cc(Cl)ccc1NC2=O ZINC000005205662 570507720 /nfs/dbraw/zinc/50/77/20/570507720.db2.gz MHQPTYNYCCQRLF-LJQANCHMSA-N 0 0 388.807 2.301 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1F ZINC000009009155 570546222 /nfs/dbraw/zinc/54/62/22/570546222.db2.gz PEBMRHGVCMQJOM-MRXNPFEDSA-N 0 0 391.420 2.474 50 30 GEEARN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005323887 570553547 /nfs/dbraw/zinc/55/35/47/570553547.db2.gz LJWGUIXGRDYBRM-LHANULRTSA-N 0 0 395.550 2.400 50 30 GEEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(F)c1 ZINC000009411170 570557526 /nfs/dbraw/zinc/55/75/26/570557526.db2.gz AFVJXQNWOSSYII-MRXNPFEDSA-N 0 0 391.420 2.474 50 30 GEEARN COc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005377910 570565962 /nfs/dbraw/zinc/56/59/62/570565962.db2.gz RSVQPNVZNKTLFV-QDASYUEBSA-N 0 0 382.507 2.343 50 30 GEEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000005377407 570569745 /nfs/dbraw/zinc/56/97/45/570569745.db2.gz DLNYDZSUVYCYMQ-ZMCZCCMCSA-N 0 0 398.506 2.105 50 30 GEEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1 ZINC000006813934 570617988 /nfs/dbraw/zinc/61/79/88/570617988.db2.gz CFAJMFQIBBMCBD-LFVOPCPISA-N 0 0 396.443 2.424 50 30 GEEARN CC[C@@H](C)N(C(=O)CSc1nc(C)cc(C)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000005643047 570678760 /nfs/dbraw/zinc/67/87/60/570678760.db2.gz AWLHKSZQLWZYGD-CABCVRRESA-N 0 0 395.550 2.476 50 30 GEEARN Cn1ccnc1CCNC(=O)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 ZINC000128856259 570685659 /nfs/dbraw/zinc/68/56/59/570685659.db2.gz MQYVKNVVVGGTJU-UHFFFAOYSA-N 0 0 389.415 2.381 50 30 GEEARN C[C@@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1ccccc1C#N ZINC000004351789 570687059 /nfs/dbraw/zinc/68/70/59/570687059.db2.gz KENFHQJXCORQMY-CYBMUJFWSA-N 0 0 391.383 2.396 50 30 GEEARN Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)cc3)CC2=O)cc1 ZINC000006929821 570709221 /nfs/dbraw/zinc/70/92/21/570709221.db2.gz JRUUMKHVMPPQPU-MRXNPFEDSA-N 0 0 377.400 2.402 50 30 GEEARN Cc1cccc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000013070893 570745072 /nfs/dbraw/zinc/74/50/72/570745072.db2.gz DPOZHDVTSFNWFT-UHFFFAOYSA-N 0 0 387.461 2.483 50 30 GEEARN COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C)cc(OC)c1O ZINC000013654965 570767225 /nfs/dbraw/zinc/76/72/25/570767225.db2.gz OQINUBCBOJEUPC-JYRVWZFOSA-N 0 0 375.402 2.267 50 30 GEEARN C=C(C)CN1CC[NH+](C[C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404433 570769428 /nfs/dbraw/zinc/76/94/28/570769428.db2.gz NOSHDLDXZOOOBZ-QGZVFWFLSA-N 0 0 384.480 2.391 50 30 GEEARN CCOC(=O)C1=NN(c2ccccc2)C(=NNc2ccc3c(c2)OCCO3)C1=O ZINC000100890771 570779217 /nfs/dbraw/zinc/77/92/17/570779217.db2.gz IDJYOWRIZVGPAR-QOCHGBHMSA-N 0 0 394.387 2.192 50 30 GEEARN C=CCN1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101225062 570817128 /nfs/dbraw/zinc/81/71/28/570817128.db2.gz GAOXBPQNSSAYMA-QJGXAYKQSA-N 0 0 384.910 2.166 50 30 GEEARN CNC(=O)[C@H]1CN(CC(=O)Nc2sc3c(c2C#N)CCC3)c2ccccc2O1 ZINC000007253475 570820882 /nfs/dbraw/zinc/82/08/82/570820882.db2.gz OHAWRRODOXLBPQ-MRXNPFEDSA-N 0 0 396.472 2.061 50 30 GEEARN CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2cccc(C#N)c2)C1=O ZINC000004514282 570827607 /nfs/dbraw/zinc/82/76/07/570827607.db2.gz UKEFGCVUPLKXTH-FQEVSTJZSA-N 0 0 380.379 2.493 50 30 GEEARN C=CCN(Cc1cccs1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000007440306 570843871 /nfs/dbraw/zinc/84/38/71/570843871.db2.gz VERJKMBXXVHKNJ-UHFFFAOYSA-N 0 0 385.401 2.467 50 30 GEEARN COc1cccc(CN2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102589895 570853328 /nfs/dbraw/zinc/85/33/28/570853328.db2.gz PJYWHNQHJCJITE-WMEZAZGNSA-N 0 0 396.534 2.338 50 30 GEEARN COc1ccccc1NC(=NC(=O)c1cccc(F)c1)N1CCN(C=O)CC1 ZINC000033251317 570859982 /nfs/dbraw/zinc/85/99/82/570859982.db2.gz LZRQLBJCJQFYNB-UHFFFAOYSA-N 0 0 384.411 2.217 50 30 GEEARN CCOC(=O)C1C=CC(=NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)C=C1 ZINC000334158134 570875680 /nfs/dbraw/zinc/87/56/80/570875680.db2.gz SHKCYILKNOTPEV-UHFFFAOYSA-N 0 0 383.813 2.047 50 30 GEEARN O=S1(=O)C[C@@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@@H]2C1 ZINC000334158004 570875894 /nfs/dbraw/zinc/87/58/94/570875894.db2.gz HONJJRHURIBJNQ-OZRPHMTASA-P 0 0 380.446 2.333 50 30 GEEARN O=C(N=C1C=CC(C(=O)Nc2ccc(O)cc2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158276 570876245 /nfs/dbraw/zinc/87/62/45/570876245.db2.gz CLWZHJRYSBERHG-HNNXBMFYSA-N 0 0 389.433 2.037 50 30 GEEARN O=C(N=C1C=CC(C(=O)Nc2ccc(F)cc2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158384 570876325 /nfs/dbraw/zinc/87/63/25/570876325.db2.gz KXGJYDCMPPWFAE-MRXNPFEDSA-N 0 0 391.424 2.471 50 30 GEEARN C/C=C/Cn1c(N=NC(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004730466 570885190 /nfs/dbraw/zinc/88/51/90/570885190.db2.gz YTXQAMULLFEECW-XOSCWHDYSA-N 0 0 386.843 2.489 50 30 GEEARN C=C(C)CN1C(=O)C(=CNc2ccc(C(=O)OCC)cc2)C(=O)N(C)C1=S ZINC000103840834 570889551 /nfs/dbraw/zinc/88/95/51/570889551.db2.gz PGQJBEASUJRXDE-GDNBJRDFSA-N 0 0 387.461 2.321 50 30 GEEARN CC(C)=NOC1(ON=C(C)C)NC(=N)[C@]2(C#N)C(=C(O)c3ccccc3)[C@@]21C#N ZINC000105106705 570915118 /nfs/dbraw/zinc/91/51/18/570915118.db2.gz BFPCQEWUBCLBIQ-WDSOQIARSA-N 0 0 392.419 2.368 50 30 GEEARN C=CCN1C(=S)N(c2cccc(Br)c2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000001236569 570931785 /nfs/dbraw/zinc/93/17/85/570931785.db2.gz SLVZONGMBTXUFU-QWHCGFSZSA-N 0 0 387.324 2.208 50 30 GEEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCOc2ccccc2[N+](=O)[O-])C1=O ZINC000047347514 570954468 /nfs/dbraw/zinc/95/44/68/570954468.db2.gz HCPWICWYSXZMRI-IBGZPJMESA-N 0 0 380.360 2.312 50 30 GEEARN N#Cc1nccnc1O[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000252571684 570995787 /nfs/dbraw/zinc/99/57/87/570995787.db2.gz YJVMUYKBXLNROK-HDJSIYSDSA-N 0 0 376.413 2.156 50 30 GEEARN C=C(C)COc1cccc(NC(=O)NC[C@H]2CCCN(S(C)(=O)=O)C2)c1 ZINC000096180700 570998912 /nfs/dbraw/zinc/99/89/12/570998912.db2.gz NLFDZTMOLDEPDM-OAHLLOKOSA-N 0 0 381.498 2.435 50 30 GEEARN COC(=O)[C@H]1Cc2ccsc2C(=NNS(=O)(=O)c2ccc(C)cc2)C1 ZINC000252593675 571002765 /nfs/dbraw/zinc/00/27/65/571002765.db2.gz BLMPITSOBCOFNW-ZDUSSCGKSA-N 0 0 378.475 2.475 50 30 GEEARN N#Cc1ccccc1NC(=O)CCCC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@H]1O ZINC000241564252 571036943 /nfs/dbraw/zinc/03/69/43/571036943.db2.gz OSSHGFJUZHOGHV-QXAKKESOSA-N 0 0 385.464 2.055 50 30 GEEARN Cc1nnc(SCC(=O)N2CCOCC2)n1N=Cc1ccc(Cl)cc1 ZINC000254712955 645572741 /nfs/dbraw/zinc/57/27/41/645572741.db2.gz KYBHQBRGQHLQEL-UHFFFAOYSA-N 0 0 379.873 2.073 50 30 GEEARN