smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cccs1)C1C(=O)C(=O)N(CCO)[C@@H]1c1cccc2ccccc21 ZINC000027332952 230914776 /nfs/dbraw/zinc/91/47/76/230914776.db2.gz AHIBMUSBJKZIHX-GOSISDBHSA-N 0 1 379.437 3.472 40 30 GGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740354 231109183 /nfs/dbraw/zinc/10/91/83/231109183.db2.gz FTGKRMHEYWTCDI-IDTCLIEOSA-N 0 1 375.812 3.246 40 30 GGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741856 231110964 /nfs/dbraw/zinc/11/09/64/231110964.db2.gz ODUAFXRHGRBRKL-IXJMWADBSA-N 0 1 387.848 3.115 40 30 GGEBMN COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-] ZINC000408749314 231111152 /nfs/dbraw/zinc/11/11/52/231111152.db2.gz FPTADXLQLGBSFL-SOFYXZRVSA-N 0 1 396.157 3.115 40 30 GGEBMN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(O)ccc2[N+](=O)[O-])C1=O ZINC000409172876 231174515 /nfs/dbraw/zinc/17/45/15/231174515.db2.gz MIWDJPGEXYIYHE-LZYBPNLTSA-N 0 1 381.369 3.409 40 30 GGEBMN COc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408740591 533391051 /nfs/dbraw/zinc/39/10/51/533391051.db2.gz HFBDMBNYSOQXCB-IXJMWADBSA-N 0 1 387.848 3.115 40 30 GGEBMN COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409040447 533717497 /nfs/dbraw/zinc/71/74/97/533717497.db2.gz XULYAVLXDHTNED-UHFFFAOYSA-N 0 1 385.372 3.437 40 30 GGEBMN COc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\O)cc1 ZINC000409377489 534084718 /nfs/dbraw/zinc/08/47/18/534084718.db2.gz IRXONZKPWOMPFE-NVMNQCDNSA-N 0 1 379.210 3.283 40 30 GGEBMN C#CCC(C)(C)OC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028295172 518246077 /nfs/dbraw/zinc/24/60/77/518246077.db2.gz FKNHQHYQWWRDFL-GOSISDBHSA-N 0 1 384.442 3.007 40 30 GGEBMN C#CCC(C)(C)OC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028295170 518247346 /nfs/dbraw/zinc/24/73/46/518247346.db2.gz FKNHQHYQWWRDFL-SFHVURJKSA-N 0 1 384.442 3.007 40 30 GGEBMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000018044784 521238525 /nfs/dbraw/zinc/23/85/25/521238525.db2.gz RYXXZUJMTKSGNF-LJQANCHMSA-N 0 1 397.427 3.311 40 30 GGEBMN COc1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000006605969 522170002 /nfs/dbraw/zinc/17/00/02/522170002.db2.gz YZQSCVVNYGPVFJ-LLVKDONJSA-N 0 1 396.371 3.095 40 30 GGEBMN COc1cc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000006605969 522170006 /nfs/dbraw/zinc/17/00/06/522170006.db2.gz YZQSCVVNYGPVFJ-LLVKDONJSA-N 0 1 396.371 3.095 40 30 GGEBMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000013124075 523284466 /nfs/dbraw/zinc/28/44/66/523284466.db2.gz WVRHGKLBMVEDMG-LJQANCHMSA-N 0 1 395.411 3.030 40 30 GGEBMN COc1cccc(C/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c1 ZINC000036025449 525847682 /nfs/dbraw/zinc/84/76/82/525847682.db2.gz ZAEQKAIPFRJKNP-OZHVRZOASA-N 0 1 398.459 3.425 40 30 biogenic GGEBMN COc1cccc(C/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c1 ZINC000033632604 525847977 /nfs/dbraw/zinc/84/79/77/525847977.db2.gz ZAEQKAIPFRJKNP-RPNTZMPASA-N 0 1 398.459 3.425 40 30 biogenic GGEBMN C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408880606 527091365 /nfs/dbraw/zinc/09/13/65/527091365.db2.gz FYXBAVLNSCVZJI-PTNGSMBKSA-N 0 1 396.855 3.183 40 30 GGEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741195 527221937 /nfs/dbraw/zinc/22/19/37/527221937.db2.gz KLYDBIXYIZOEHN-PPAWOMOGSA-N 0 1 399.859 3.309 40 30 GGEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740038 528293687 /nfs/dbraw/zinc/29/36/87/528293687.db2.gz HYJBALPNRIPMBC-SDLXJUDFSA-N 0 1 394.500 3.299 40 30 GGEBMN O=S(=O)(N/N=C\c1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000017379844 564298014 /nfs/dbraw/zinc/29/80/14/564298014.db2.gz RIGPAAZGVWRVHW-FMQZQXMHSA-N 0 1 395.651 3.370 40 30 GGEBMN C#CCOc1ccc(CN2CCC(O)(c3ccccc3OC)CC2)cc1OC ZINC000012344315 570237099 /nfs/dbraw/zinc/23/70/99/570237099.db2.gz HSQMMPNMVICBFN-UHFFFAOYSA-N 0 1 381.472 3.199 40 30 GGEBMN COc1ccc(-c2n[nH]c(SCC(=O)[C@H](C#N)c3nc(C)cs3)n2)cc1 ZINC000007977048 570349071 /nfs/dbraw/zinc/34/90/71/570349071.db2.gz IZLRNMQVDCZDCI-ZDUSSCGKSA-N 0 1 385.474 3.214 40 30 GGEBMN N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135919 570650181 /nfs/dbraw/zinc/65/01/81/570650181.db2.gz UNEBPEOFYBQIRQ-SDNWHVSQSA-N 0 1 381.388 3.400 40 30 GGEBMN C[C@@H](c1ccccc1)N1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104790 570710999 /nfs/dbraw/zinc/71/09/99/570710999.db2.gz TWBLZXWLWKVNCN-YADARESESA-N 0 1 389.499 3.370 40 30 GGEBMN C/C=C1/Oc2c(ccc(O)c2[C@@H](C)N2CCN(C(=O)OC(C)(C)C)CC2)C1=O ZINC000256053728 570758084 /nfs/dbraw/zinc/75/80/84/570758084.db2.gz SPHWLYHLEHNECR-JWYAVWBNSA-N 0 1 388.464 3.485 40 30 GGEBMN COc1ccccc1-c1n[nH]c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000052779053 570817481 /nfs/dbraw/zinc/81/74/81/570817481.db2.gz ASUBCKVSHMTPBD-CYBMUJFWSA-N 0 1 377.404 3.121 40 30 GGEBMN O=C1SC(=CC2=CO[C@@H]3C=CC=C[C@H]3C2=O)C(=O)N1Cc1ccccc1F ZINC000017078263 570939433 /nfs/dbraw/zinc/93/94/33/570939433.db2.gz CLYANVQYQSKDFJ-JIQCAUBZSA-N 0 1 383.400 3.499 40 30 GGEBMN COc1ccc2c(CC(=O)OCC(=O)[C@H](C#N)c3nc(C)cs3)coc2c1 ZINC000007777941 571035834 /nfs/dbraw/zinc/03/58/34/571035834.db2.gz KTIUMVDZNZSXKC-HNNXBMFYSA-N 0 1 384.413 3.169 40 30 GGEBMN COc1ccc2c(CC(=O)OCC(=O)C(C#N)c3nc(C)cs3)coc2c1 ZINC000007777941 571035836 /nfs/dbraw/zinc/03/58/36/571035836.db2.gz KTIUMVDZNZSXKC-HNNXBMFYSA-N 0 1 384.413 3.169 40 30 GGEBMN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)[C@H](C#N)c1nc(C)cs1 ZINC000007987264 1398787122 /nfs/dbraw/zinc/78/71/22/1398787122.db2.gz XUTWTIAHOLIKRQ-LBPRGKRZSA-N 0 1 391.474 3.122 40 30 GGEBMN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000007987264 1398787129 /nfs/dbraw/zinc/78/71/29/1398787129.db2.gz XUTWTIAHOLIKRQ-LBPRGKRZSA-N 0 1 391.474 3.122 40 30 GGEBMN Cc1ccc(CN2CCC[C@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215936 1410325951 /nfs/dbraw/zinc/32/59/51/1410325951.db2.gz PGIQDXMMVMBLSU-NRFANRHFSA-N 0 1 399.516 3.137 40 30 GGEBMN COc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N[O-])c1 ZINC000252679225 1433864161 /nfs/dbraw/zinc/86/41/61/1433864161.db2.gz JRQDNYRAOVPLFL-QGZVFWFLSA-N 0 1 384.432 3.230 40 30 biogenic GGEBMN COc1cccc(C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N[O-])c1 ZINC000252679225 1433864162 /nfs/dbraw/zinc/86/41/62/1433864162.db2.gz JRQDNYRAOVPLFL-QGZVFWFLSA-N 0 1 384.432 3.230 40 30 biogenic GGEBMN N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408546872 231056374 /nfs/dbraw/zinc/05/63/74/231056374.db2.gz HBBVQQCJFATGLI-UHFFFAOYSA-N 0 1 397.862 3.269 40 30 GGEBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740870 231109299 /nfs/dbraw/zinc/10/92/99/231109299.db2.gz IUHQMNUAODJJPV-NPNVKNKFSA-N 0 1 387.848 3.115 40 30 GGEBMN Cc1cc(N2CCOCC2)ccc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409071391 231155556 /nfs/dbraw/zinc/15/55/56/231155556.db2.gz RBOLMKYMPNKCJY-XDHOZWIPSA-N 0 1 385.380 3.094 40 30 GGEBMN C#CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000005804304 206228495 /nfs/dbraw/zinc/22/84/95/206228495.db2.gz RBBQURQAOSNHJW-AQTBWJFISA-N 0 1 399.475 3.414 40 30 GGEBMN C=CCc1cc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)cc(OC)c1O ZINC000012188196 206245424 /nfs/dbraw/zinc/24/54/24/206245424.db2.gz GBVNMJMRMHSZBN-UHFFFAOYSA-N 0 1 397.471 3.342 40 30 GGEBMN C=CCc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1OC ZINC000216945643 206257237 /nfs/dbraw/zinc/25/72/37/206257237.db2.gz ZMCAZHVRLVGOTI-UHFFFAOYSA-N 0 1 379.504 3.106 40 30 GGEBMN C=CCc1cccc(CN2CCc3nc4c(C)csc4c(=O)n3CC2)c1O ZINC000019240326 206251541 /nfs/dbraw/zinc/25/15/41/206251541.db2.gz DFOCGABMSKARIF-UHFFFAOYSA-N 0 1 381.501 3.259 40 30 GGEBMN COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc([N+](=O)[O-])c1O ZINC000016195084 207074765 /nfs/dbraw/zinc/07/47/65/207074765.db2.gz ZUTWWLXIOULYOR-ZSOIEALJSA-N 0 1 389.364 3.340 40 30 GGEBMN CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1 ZINC000029039473 207353956 /nfs/dbraw/zinc/35/39/56/207353956.db2.gz UUPPIQKPNBIUKY-UHFFFAOYSA-N 0 1 393.491 3.146 40 30 in-vitro GGEBMN C=CCOc1ccc(/C=C2\C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002807270 208505950 /nfs/dbraw/zinc/50/59/50/208505950.db2.gz PAXIWURLARLLNU-LDADJPATSA-N 0 1 378.428 3.338 40 30 GGEBMN C=CCOc1c(Br)cc(CN[C@@H](C)C(=O)NCCC)cc1OCC ZINC000014157529 208788451 /nfs/dbraw/zinc/78/84/51/208788451.db2.gz FVSYUHCYOCECDO-ZDUSSCGKSA-N 0 1 399.329 3.417 40 30 GGEBMN N#Cc1cccnc1OC1CCN(C(=O)c2cc(-c3ccc(F)cc3)[nH]n2)CC1 ZINC000096119261 209010497 /nfs/dbraw/zinc/01/04/97/209010497.db2.gz WJOKWWASCCTDKS-UHFFFAOYSA-N 0 1 391.406 3.166 40 30 GGEBMN COc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408740592 533391513 /nfs/dbraw/zinc/39/15/13/533391513.db2.gz HFBDMBNYSOQXCB-VYXQJKENSA-N 0 1 387.848 3.115 40 30 GGEBMN COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc([N+](=O)[O-])c1O ZINC000409210367 533471145 /nfs/dbraw/zinc/47/11/45/533471145.db2.gz KBDWWBYUPSYKBI-VJEQILROSA-N 0 1 379.438 3.398 40 30 GGEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2ccco2)cc1 ZINC000036612940 526024238 /nfs/dbraw/zinc/02/42/38/526024238.db2.gz NSSRMZWPCJRQIE-SFHVURJKSA-N 0 1 377.400 3.132 40 30 GGEBMN C=CCOc1ccc(Br)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000409400129 526835729 /nfs/dbraw/zinc/83/57/29/526835729.db2.gz PAYHPICKRCBDPD-VBKFSLOCSA-N 0 1 399.244 3.475 40 30 GGEBMN C=CCOc1cccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000225777165 526920725 /nfs/dbraw/zinc/92/07/25/526920725.db2.gz YSDUGWGPJZUYDE-UHFFFAOYSA-N 0 1 396.560 3.490 40 30 GGEBMN CC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C#N)c1C ZINC000409275267 527442545 /nfs/dbraw/zinc/44/25/45/527442545.db2.gz SWNHXPLHHYZWNH-UHFFFAOYSA-N 0 1 387.446 3.240 40 30 GGEBMN C#CCOc1cccc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)c1 ZINC000012293011 570236085 /nfs/dbraw/zinc/23/60/85/570236085.db2.gz VIHZVHSJYVBWCY-UHFFFAOYSA-N 0 1 380.463 3.465 40 30 GGEBMN N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4ccccn4)C3)cs2)cn1 ZINC000585295289 570275282 /nfs/dbraw/zinc/27/52/82/570275282.db2.gz TUESRDCVJVXNSG-OAHLLOKOSA-N 0 1 376.489 3.350 40 30 GGEBMN O=C(c1cccs1)C1C(=O)C(=O)N(CCO)[C@H]1c1cccc2ccccc21 ZINC000027332948 570433134 /nfs/dbraw/zinc/43/31/34/570433134.db2.gz AHIBMUSBJKZIHX-SFHVURJKSA-N 0 1 379.437 3.472 40 30 GGEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408759317 570469235 /nfs/dbraw/zinc/46/92/35/570469235.db2.gz CCOLVXBVUACYSR-KKJJZKEWSA-N 0 1 381.457 3.160 40 30 GGEBMN CC(=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1)c1cccs1 ZINC000059514572 570660148 /nfs/dbraw/zinc/66/01/48/570660148.db2.gz RLJHUFBLQUPZMD-HZHRSRAPSA-N 0 1 385.541 3.172 40 30 GGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc4ncccc4c3)C(=O)NC2=S)cc1 ZINC000408762740 570667699 /nfs/dbraw/zinc/66/76/99/570667699.db2.gz MBRVGQXUVVIYBF-QWUOEIFBSA-N 0 1 388.452 3.310 40 30 GGEBMN C[C@H](c1ccccc1)N1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104789 570710921 /nfs/dbraw/zinc/71/09/21/570710921.db2.gz TWBLZXWLWKVNCN-NTKDMRAZSA-N 0 1 389.499 3.370 40 30 GGEBMN N#Cc1ccc(Nc2nc(C3CCN(Cc4ccccn4)CC3)cs2)cn1 ZINC000585294955 570718260 /nfs/dbraw/zinc/71/82/60/570718260.db2.gz LSYNKAWSCCHBDF-UHFFFAOYSA-N 0 1 376.489 3.350 40 30 GGEBMN N#Cc1ccc(Nc2nc(C3CCN(Cc4ccncc4)CC3)cs2)cn1 ZINC000585295445 570718823 /nfs/dbraw/zinc/71/88/23/570718823.db2.gz ZLULWPJOOZSJBT-UHFFFAOYSA-N 0 1 376.489 3.350 40 30 GGEBMN COc1cccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N/[O-])c1 ZINC000106536712 570746628 /nfs/dbraw/zinc/74/66/28/570746628.db2.gz JRQDNYRAOVPLFL-FIOICXDGSA-N 0 1 384.432 3.230 40 30 GGEBMN COc1cccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N/[O-])c1 ZINC000106536712 570746631 /nfs/dbraw/zinc/74/66/31/570746631.db2.gz JRQDNYRAOVPLFL-FIOICXDGSA-N 0 1 384.432 3.230 40 30 GGEBMN CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)C(=O)N(O)C(=O)C[C@H]32)C1 ZINC000008616308 570752831 /nfs/dbraw/zinc/75/28/31/570752831.db2.gz LLUBVGAUALLRPJ-YLMHJTNXSA-N 0 1 375.465 3.235 40 30 GGEBMN CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616316 570753301 /nfs/dbraw/zinc/75/33/01/570753301.db2.gz LSLMBSPEDYWCBK-GODYTDEESA-N 0 1 377.481 3.315 40 30 GGEBMN Cc1nc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[n-]c(=O)c1CC#N ZINC000013639838 570863249 /nfs/dbraw/zinc/86/32/49/570863249.db2.gz RIZRNZRPBAOVLJ-UHFFFAOYSA-N 0 1 399.498 3.056 40 30 GGEBMN COc1c2c(cc3c1[C@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)N(C)CC3)OCO2 ZINC000005727749 570905470 /nfs/dbraw/zinc/90/54/70/570905470.db2.gz MBZNYRATEUMHTI-HZKZJNNCSA-N 0 1 390.480 3.378 40 30 biogenic GGEBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3ccccc3OCC#N)C(=O)NC2=S)c1 ZINC000408820494 231118512 /nfs/dbraw/zinc/11/85/12/231118512.db2.gz YCQCZEVWUHLMGS-SFQUDFHCSA-N 0 1 391.452 3.037 40 30 GGEBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408740871 231109883 /nfs/dbraw/zinc/10/98/83/231109883.db2.gz IUHQMNUAODJJPV-RNDVCUHJSA-N 0 1 387.848 3.115 40 30 GGEBMN C=CCOc1c(Br)cc(CN[C@H](C)C(=O)NCCC)cc1OCC ZINC000014157526 211704644 /nfs/dbraw/zinc/70/46/44/211704644.db2.gz FVSYUHCYOCECDO-CYBMUJFWSA-N 0 1 399.329 3.417 40 30 GGEBMN COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000409065023 533483536 /nfs/dbraw/zinc/48/35/36/533483536.db2.gz KIXUANUCNGXTMV-CXUHLZMHSA-N 0 1 386.223 3.034 40 30 GGEBMN COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409033241 533718201 /nfs/dbraw/zinc/71/82/01/533718201.db2.gz OFJMSIZGORARAH-UHFFFAOYSA-N 0 1 384.388 3.010 40 30 GGEBMN COc1ccccc1NC(=O)COc1ccc(Br)cc1/C=N/O ZINC000100966040 534173543 /nfs/dbraw/zinc/17/35/43/534173543.db2.gz RKEDCAXAFNXKJJ-GIJQJNRQSA-N 0 1 379.210 3.283 40 30 GGEBMN C=CCOc1ccc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000013602035 519013217 /nfs/dbraw/zinc/01/32/17/519013217.db2.gz QBSXRUSQEQGREE-WJDWOHSUSA-N 0 1 384.819 3.375 40 30 GGEBMN COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc([N+](=O)[O-])c1O ZINC000034868168 521939863 /nfs/dbraw/zinc/93/98/63/521939863.db2.gz YXBJOMRSNIEUMZ-AATRIKPKSA-N 0 1 384.388 3.042 40 30 GGEBMN COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c1O ZINC000013424442 522973537 /nfs/dbraw/zinc/97/35/37/522973537.db2.gz QMXAPCRRKBXBND-AUWJEWJLSA-N 0 1 389.364 3.340 40 30 GGEBMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 ZINC000095116738 526485002 /nfs/dbraw/zinc/48/50/02/526485002.db2.gz ZFLOXPTZCKVXFU-QGZVFWFLSA-N 0 1 394.456 3.262 40 30 GGEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741189 527221837 /nfs/dbraw/zinc/22/18/37/527221837.db2.gz KLYDBIXYIZOEHN-CTJICSLTSA-N 0 1 399.859 3.309 40 30 GGEBMN N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)NC2=O)cc1Br ZINC000006222396 564221383 /nfs/dbraw/zinc/22/13/83/564221383.db2.gz YNGMAPPWNDIWRE-OVCLIPMQSA-N 0 1 398.216 3.080 40 30 GGEBMN COc1cc(Br)c(S(=O)(=O)Nc2cccc(C#N)c2)cc1OC ZINC000017319746 564298637 /nfs/dbraw/zinc/29/86/37/564298637.db2.gz GOFUZELYLMQTQZ-UHFFFAOYSA-N 0 1 397.250 3.139 40 30 GGEBMN CC(C)=C1Oc2c(ccc([O-])c2C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000218014578 570323808 /nfs/dbraw/zinc/32/38/08/570323808.db2.gz DTCXQLQILFRBER-LSDHHAIUSA-N 0 1 392.455 3.042 40 30 GGEBMN COc1ccc(-c2n[nH]c(SCC(=O)[C@@H](C#N)c3nc(C)cs3)n2)cc1 ZINC000007977052 570349090 /nfs/dbraw/zinc/34/90/90/570349090.db2.gz IZLRNMQVDCZDCI-CYBMUJFWSA-N 0 1 385.474 3.214 40 30 GGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3O)C(=O)NC2=S)cc1 ZINC000408758492 570453419 /nfs/dbraw/zinc/45/34/19/570453419.db2.gz KZZPWDIYNXGJPN-QOJWJBQSSA-N 0 1 387.848 3.120 40 30 GGEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408759318 570469306 /nfs/dbraw/zinc/46/93/06/570469306.db2.gz CCOLVXBVUACYSR-RHLNUJDMSA-N 0 1 381.457 3.160 40 30 GGEBMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000001097404 570752029 /nfs/dbraw/zinc/75/20/29/570752029.db2.gz HQGJPVHUFDGQCQ-LZYBPNLTSA-N 0 1 397.818 3.370 40 30 GGEBMN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)C(=O)N(O)C(=O)C[C@H]32)C1 ZINC000008616309 570752908 /nfs/dbraw/zinc/75/29/08/570752908.db2.gz LLUBVGAUALLRPJ-YBCKDWFCSA-N 0 1 375.465 3.235 40 30 GGEBMN COc1cccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)c1O ZINC000020060643 570940889 /nfs/dbraw/zinc/94/08/89/570940889.db2.gz BTEYPLQOJOYRNY-CIAFOILYSA-N 0 1 383.429 3.347 40 30 GGEBMN Cc1cccc(N2CCN(CCCNC(=O)Nc3ccc(C#N)cc3)CC2)c1 ZINC000027355982 570997360 /nfs/dbraw/zinc/99/73/60/570997360.db2.gz SVTXPACTHHLNOI-UHFFFAOYSA-N 0 1 377.492 3.201 40 30 GGEBMN CC(=O)Nc1cccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C#N)n2)c1 ZINC000007605512 1398712243 /nfs/dbraw/zinc/71/22/43/1398712243.db2.gz KOLHPOIRWQJOBY-UHFFFAOYSA-N 0 1 392.444 3.033 40 30 GGEBMN COc1cccc(C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N[O-])c1 ZINC000252679224 1433864244 /nfs/dbraw/zinc/86/42/44/1433864244.db2.gz JRQDNYRAOVPLFL-KRWDZBQOSA-N 0 1 384.432 3.230 40 30 biogenic GGEBMN COc1cccc(C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N[O-])c1 ZINC000252679224 1433864245 /nfs/dbraw/zinc/86/42/45/1433864245.db2.gz JRQDNYRAOVPLFL-KRWDZBQOSA-N 0 1 384.432 3.230 40 30 biogenic GGEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1cccc(F)c1 ZINC000225872213 231036045 /nfs/dbraw/zinc/03/60/45/231036045.db2.gz SWYHCNQXIWOHMJ-UHFFFAOYSA-N 0 1 389.478 3.452 40 30 GGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408741858 231110724 /nfs/dbraw/zinc/11/07/24/231110724.db2.gz ODUAFXRHGRBRKL-VYXQJKENSA-N 0 1 387.848 3.115 40 30 GGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408744436 231110795 /nfs/dbraw/zinc/11/07/95/231110795.db2.gz ZUQWOYUFAZRNPT-IEEVUCOHSA-N 0 1 375.812 3.246 40 30 GGEBMN CSc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408752306 231111853 /nfs/dbraw/zinc/11/18/53/231111853.db2.gz DBPGIOLDBHLXJQ-LPKQHDGYSA-N 0 1 383.498 3.483 40 30 GGEBMN C=C(C)COc1cccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)c1 ZINC000219795125 212114715 /nfs/dbraw/zinc/11/47/15/212114715.db2.gz GWTMOSFOGZOHEJ-UHFFFAOYSA-N 0 1 379.504 3.323 40 30 GGEBMN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@H]32)C1 ZINC000008616310 221047811 /nfs/dbraw/zinc/04/78/11/221047811.db2.gz LLUBVGAUALLRPJ-GRRDBQFMSA-N 0 1 375.465 3.235 40 30 GGEBMN O=C1SC(=CC2=CO[C@H]3C=CC=C[C@H]3C2=O)C(=O)N1Cc1ccccc1F ZINC000017078264 221377691 /nfs/dbraw/zinc/37/76/91/221377691.db2.gz CLYANVQYQSKDFJ-ZONPDTDCSA-N 0 1 383.400 3.499 40 30 GGEBMN COC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409097848 533554352 /nfs/dbraw/zinc/55/43/52/533554352.db2.gz HORAMSWZOHXEGE-GZIVZEMBSA-N 0 1 383.326 3.107 40 30 GGEBMN N#Cc1cccnc1OC1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)CC1 ZINC000096119262 222384590 /nfs/dbraw/zinc/38/45/90/222384590.db2.gz APYAOYAEDIEELF-UHFFFAOYSA-N 0 1 379.445 3.088 40 30 GGEBMN Cc1ccc(CN2CCC[C@@]3(CCN(S(=O)(=O)c4ccc(C#N)cc4)C3)C2)o1 ZINC000096215940 222398373 /nfs/dbraw/zinc/39/83/73/222398373.db2.gz PGIQDXMMVMBLSU-OAQYLSRUSA-N 0 1 399.516 3.137 40 30 GGEBMN CCN(Cc1ccccc1)c1ccc(C=Nn2c(=O)c(C)n[nH]c2=S)cc1 ZINC000006407100 521372753 /nfs/dbraw/zinc/37/27/53/521372753.db2.gz JAVVGHRTJPCKIN-FYJGNVAPSA-N 0 1 379.489 3.144 40 30 GGEBMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000013124074 523283856 /nfs/dbraw/zinc/28/38/56/523283856.db2.gz WVRHGKLBMVEDMG-IBGZPJMESA-N 0 1 395.411 3.030 40 30 GGEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000100439472 534871856 /nfs/dbraw/zinc/87/18/56/534871856.db2.gz XZAOPLQUYVIQSM-SRZZPIQSSA-N 0 1 381.413 3.362 40 30 GGEBMN C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408877507 526823849 /nfs/dbraw/zinc/82/38/49/526823849.db2.gz VMPTZWHCVDCOKU-ATVHPVEESA-N 0 1 394.452 3.091 40 30 GGEBMN C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408866659 527106195 /nfs/dbraw/zinc/10/61/95/527106195.db2.gz HSHKHYSBWKKNDY-VBKFSLOCSA-N 0 1 396.855 3.183 40 30 GGEBMN C#CCOc1ccccc1CN1CCC(NC(C)=O)(c2ccccc2F)CC1 ZINC000012344685 527126584 /nfs/dbraw/zinc/12/65/84/527126584.db2.gz XOZMLFPMKBJGFI-UHFFFAOYSA-N 0 1 380.463 3.465 40 30 GGEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740035 528293492 /nfs/dbraw/zinc/29/34/92/528293492.db2.gz HYJBALPNRIPMBC-OVBDPADQSA-N 0 1 394.500 3.299 40 30 GGEBMN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(O)c(Cl)c2)C1=O ZINC000409081313 528618255 /nfs/dbraw/zinc/61/82/55/528618255.db2.gz KJJGUWDFWJHKRM-WQLSENKSSA-N 0 1 381.837 3.003 40 30 GGEBMN O=[N+]([O-])c1ccc([N-][NH+]=Cc2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000059679066 564693222 /nfs/dbraw/zinc/69/32/22/564693222.db2.gz WZZPPMGKQLSSGO-LICLKQGHSA-N 0 1 395.213 3.233 40 30 GGEBMN O=C(C=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1 ZINC000005260242 570432774 /nfs/dbraw/zinc/43/27/74/570432774.db2.gz YAQMUAWVXLFRDA-CLFYSBASSA-N 0 1 386.458 3.147 40 30 GGEBMN Cc1c(C(=O)N2CCN(C3=CC(=O)CC(C)(C)C3)CC2)n[nH]c1-c1ccccc1 ZINC000012143812 570615362 /nfs/dbraw/zinc/61/53/62/570615362.db2.gz SKULPRRQXRMIQL-UHFFFAOYSA-N 0 1 392.503 3.416 40 30 GGEBMN CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000005408667 570664060 /nfs/dbraw/zinc/66/40/60/570664060.db2.gz IMCJGHDRVJOYTH-IBGZPJMESA-N 0 1 381.428 3.474 40 30 GGEBMN COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)N(C)CC3)OCO2 ZINC000005727744 570905099 /nfs/dbraw/zinc/90/50/99/570905099.db2.gz MBZNYRATEUMHTI-BYDDIGFZSA-N 0 1 390.480 3.378 40 30 biogenic GGEBMN COC(=O)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000020060648 570940757 /nfs/dbraw/zinc/94/07/57/570940757.db2.gz BSFSSYRPEVKOCG-LPYMAVHISA-N 0 1 395.440 3.420 40 30 GGEBMN CC(=O)c1sc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c(C#N)c1C ZINC000008275590 1398818989 /nfs/dbraw/zinc/81/89/89/1398818989.db2.gz MFECVWJNKUZGCR-UHFFFAOYSA-N 0 1 398.473 3.042 40 30 GGEBMN N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)o1 ZINC000107592404 1411390437 /nfs/dbraw/zinc/39/04/37/1411390437.db2.gz YODAFPJFGVTCMW-LICLKQGHSA-N 0 1 387.351 3.073 40 30 GGEBMN COc1cc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1O ZINC000104709351 231016069 /nfs/dbraw/zinc/01/60/69/231016069.db2.gz GPCOMKCPVNPELV-CIAFOILYSA-N 0 1 383.429 3.347 40 30 GGEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1F ZINC000225872194 231036200 /nfs/dbraw/zinc/03/62/00/231036200.db2.gz OVIPJTGBROCGRS-UHFFFAOYSA-N 0 1 389.478 3.452 40 30 GGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408740353 231109384 /nfs/dbraw/zinc/10/93/84/231109384.db2.gz FTGKRMHEYWTCDI-AHURVMIPSA-N 0 1 375.812 3.246 40 30 GGEBMN C=CCNC(=O)CN1CCC(n2c(C)nc3cc(C(F)(F)F)ccc32)CC1 ZINC000004858299 205752558 /nfs/dbraw/zinc/75/25/58/205752558.db2.gz KIYNXKCZRPITMC-UHFFFAOYSA-N 0 1 380.414 3.303 40 30 GGEBMN C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC ZINC000027532025 519002478 /nfs/dbraw/zinc/00/24/78/519002478.db2.gz HVBUBOZATMFPFS-UHFFFAOYSA-N 0 1 395.209 3.002 40 30 GGEBMN CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000006196414 521266370 /nfs/dbraw/zinc/26/63/70/521266370.db2.gz RYXXZUJMTKSGNF-IBGZPJMESA-N 0 1 397.427 3.311 40 30 GGEBMN CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)cc1 ZINC000018127037 524034022 /nfs/dbraw/zinc/03/40/22/524034022.db2.gz IMCJGHDRVJOYTH-LJQANCHMSA-N 0 1 381.428 3.474 40 30 GGEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2ccco2)cc1 ZINC000036612939 526024512 /nfs/dbraw/zinc/02/45/12/526024512.db2.gz NSSRMZWPCJRQIE-GOSISDBHSA-N 0 1 377.400 3.132 40 30 GGEBMN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409102182 528842200 /nfs/dbraw/zinc/84/22/00/528842200.db2.gz VCXYWOCSJJEFLR-NUGSKGIGSA-N 0 1 397.353 3.497 40 30 GGEBMN CCOC(=O)CCC(=NNc1cc(Cl)c(Cl)cc1N)C(=O)OCC ZINC000016682783 564295061 /nfs/dbraw/zinc/29/50/61/564295061.db2.gz KXUDJQSZNTZJKS-XDHOZWIPSA-N 0 1 376.240 3.250 40 30 GGEBMN C=CCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000223842736 565909727 /nfs/dbraw/zinc/90/97/27/565909727.db2.gz FZHZGNOPFPKCIA-UHFFFAOYSA-N 0 1 381.837 3.492 40 30 GGEBMN O=C(Nc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1 ZINC000014247075 570303844 /nfs/dbraw/zinc/30/38/44/570303844.db2.gz DKPYDNLMTVYZSQ-UHFFFAOYSA-N 0 1 396.350 3.243 40 30 GGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3O)C(=O)NC2=S)cc1 ZINC000408758491 570453475 /nfs/dbraw/zinc/45/34/75/570453475.db2.gz KZZPWDIYNXGJPN-PCQWDSEFSA-N 0 1 387.848 3.120 40 30 GGEBMN O=C1C(=N[N-]c2cccc[nH+]2)c2cc(C(F)(F)F)ccc2N1C1CSC1 ZINC000223745536 570482717 /nfs/dbraw/zinc/48/27/17/570482717.db2.gz LXGLUCKSAFLENM-HAHDFKILSA-N 0 1 378.379 3.379 40 30 GGEBMN O=C(OCC#CCSc1nc2ccccc2o1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O ZINC000004501873 570628776 /nfs/dbraw/zinc/62/87/76/570628776.db2.gz RMHJXZLPIJHRNZ-YOEHRIQHSA-N 0 1 393.420 3.061 40 30 GGEBMN COc1ccc(/C=N\N=C2\NC(=O)C(Cc3ccccc3C)S2)cc1OC ZINC000004866432 570641348 /nfs/dbraw/zinc/64/13/48/570641348.db2.gz OPZHCNAKVSCTTH-UZQMFHLOSA-N 0 1 383.473 3.176 40 30 GGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc4ncccc4c3)C(=O)NC2=S)cc1 ZINC000408762729 570667728 /nfs/dbraw/zinc/66/77/28/570667728.db2.gz MBRVGQXUVVIYBF-NSTHGIQOSA-N 0 1 388.452 3.310 40 30 GGEBMN C[C@H](c1ccccc1)N1C[C@@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104788 570710791 /nfs/dbraw/zinc/71/07/91/570710791.db2.gz TWBLZXWLWKVNCN-DVECYGJZSA-N 0 1 389.499 3.370 40 30 GGEBMN N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4ccncc4)C3)cs2)cn1 ZINC000585294374 570718284 /nfs/dbraw/zinc/71/82/84/570718284.db2.gz DKTSCWKKORTDBF-INIZCTEOSA-N 0 1 376.489 3.350 40 30 GGEBMN N#Cc1ccc(Nc2nc([C@@H]3CCCN(Cc4ccncc4)C3)cs2)cn1 ZINC000585294378 570718800 /nfs/dbraw/zinc/71/88/00/570718800.db2.gz DKTSCWKKORTDBF-MRXNPFEDSA-N 0 1 376.489 3.350 40 30 GGEBMN C/C=C1/Oc2c(ccc(O)c2[C@H](C)N2CCN(C(=O)OC(C)(C)C)CC2)C1=O ZINC000256053729 570758252 /nfs/dbraw/zinc/75/82/52/570758252.db2.gz SPHWLYHLEHNECR-UDRREKMYSA-N 0 1 388.464 3.485 40 30 GGEBMN COC(=O)COc1c(Cl)cc(C=NN=c2[nH]c3ccccc3[nH]2)cc1OC ZINC000014134275 570877397 /nfs/dbraw/zinc/87/73/97/570877397.db2.gz YPHJOEAXHQTXPN-AWQFTUOYSA-N 0 1 388.811 3.223 40 30 GGEBMN CCOC(=O)C=C(NNc1ccccc1[N+](=O)[O-])NC(=O)Nc1ccccc1 ZINC000016682260 570930751 /nfs/dbraw/zinc/93/07/51/570930751.db2.gz KEIHPDATYSQHHN-UHFFFAOYSA-N 0 1 385.380 3.095 40 30 GGEBMN CSc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408752304 231111949 /nfs/dbraw/zinc/11/19/49/231111949.db2.gz DBPGIOLDBHLXJQ-GNKPEBMXSA-N 0 1 383.498 3.483 40 30 GGEBMN O=C1SC(=CC2=CO[C@H]3C=CC=C[C@@H]3C2=O)C(=O)N1Cc1ccccc1F ZINC000017078262 207082983 /nfs/dbraw/zinc/08/29/83/207082983.db2.gz CLYANVQYQSKDFJ-KJJQJCSKSA-N 0 1 383.400 3.499 40 30 GGEBMN COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc([N+](=O)[O-])c1O ZINC000408872036 533473976 /nfs/dbraw/zinc/47/39/76/533473976.db2.gz JIGGXLFXFXYPFU-ZSOIEALJSA-N 0 1 389.364 3.340 40 30 GGEBMN O=C(OCC#CCSc1nc2ccccc2o1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O ZINC000004501875 534553509 /nfs/dbraw/zinc/55/35/09/534553509.db2.gz RMHJXZLPIJHRNZ-WMLDXEAASA-N 0 1 393.420 3.061 40 30 GGEBMN COc1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000006605963 522168480 /nfs/dbraw/zinc/16/84/80/522168480.db2.gz YZQSCVVNYGPVFJ-NSHDSACASA-N 0 1 396.371 3.095 40 30 GGEBMN COc1cc(C(=O)OCC(=O)C(C#N)c2nc(C)cs2)ccc1OC(F)F ZINC000006605963 522168486 /nfs/dbraw/zinc/16/84/86/522168486.db2.gz YZQSCVVNYGPVFJ-NSHDSACASA-N 0 1 396.371 3.095 40 30 GGEBMN Cc1cccc2c(O)c(/C=C3\S/C(=N\c4ccccc4)NC3=O)c(=O)[nH]c12 ZINC000101629552 524939804 /nfs/dbraw/zinc/93/98/04/524939804.db2.gz DXCCQHSZAJJSHZ-GDNBJRDFSA-N 0 1 377.425 3.434 40 30 GGEBMN C=CCNS(=O)(=O)c1ccc(Nc2ccnc3cc(OC)c(OC)cc32)cc1 ZINC000065005328 526672718 /nfs/dbraw/zinc/67/27/18/526672718.db2.gz JRQBWAPFVZKSFO-UHFFFAOYSA-N 0 1 399.472 3.460 40 30 GGEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)OC ZINC000409099331 528199918 /nfs/dbraw/zinc/19/99/18/528199918.db2.gz LCRFBZNHNUSUER-NUGSKGIGSA-N 0 1 397.353 3.497 40 30 GGEBMN CCN1CCN(c2ccccc2NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000008025256 535755141 /nfs/dbraw/zinc/75/51/41/535755141.db2.gz VMEYELKJTSOGKZ-QGZVFWFLSA-N 0 1 378.476 3.106 40 30 GGEBMN Cc1cc(C)n(-c2n[nH]c(=S)n2N=Cc2ccc(Br)cc2)n1 ZINC000007757076 564241055 /nfs/dbraw/zinc/24/10/55/564241055.db2.gz JAGKZTGORVAIBC-LZYBPNLTSA-N 0 1 377.271 3.388 40 30 GGEBMN Cc1ccnc(NS(=O)(=O)c2ccc(/N=C\c3ccc(N(C)C)cc3)cc2)n1 ZINC000104210775 570299467 /nfs/dbraw/zinc/29/94/67/570299467.db2.gz BWHIFBQQCGSMIK-HMAPJEAMSA-N 0 1 395.488 3.402 40 30 GGEBMN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/CCC[NH+]2CCOCC2)c1[O-] ZINC000006228739 570472503 /nfs/dbraw/zinc/47/25/03/570472503.db2.gz XPXIRKJDRPXVCC-CJLVFECKSA-N 0 1 383.448 3.032 40 30 GGEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408756258 570545474 /nfs/dbraw/zinc/54/54/74/570545474.db2.gz QXAYCMBRDQTIRT-VRCTWVPOSA-N 0 1 381.457 3.160 40 30 GGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2ccccc2F)C1=O ZINC000059418102 570656538 /nfs/dbraw/zinc/65/65/38/570656538.db2.gz RMUIMSYVVUQUAJ-VBKFSLOCSA-N 0 1 380.375 3.053 40 30 GGEBMN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616314 570753341 /nfs/dbraw/zinc/75/33/41/570753341.db2.gz LSLMBSPEDYWCBK-RDMGKRHOSA-N 0 1 377.481 3.315 40 30 GGEBMN COc1ccc2c(CC(=O)OCC(=O)[C@@H](C#N)c3nc(C)cs3)coc2c1 ZINC000007777942 571035846 /nfs/dbraw/zinc/03/58/46/571035846.db2.gz KTIUMVDZNZSXKC-OAHLLOKOSA-N 0 1 384.413 3.169 40 30 GGEBMN COc1ccc2c(CC(=O)OCC(=O)C(C#N)c3nc(C)cs3)coc2c1 ZINC000007777942 571035848 /nfs/dbraw/zinc/03/58/48/571035848.db2.gz KTIUMVDZNZSXKC-OAHLLOKOSA-N 0 1 384.413 3.169 40 30 GGEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3cccnc3)n[nH]1)CCCC2 ZINC000004129574 1398381839 /nfs/dbraw/zinc/38/18/39/1398381839.db2.gz BYAQQQWPRBDTOK-UHFFFAOYSA-N 0 1 396.501 3.409 40 30 GGEBMN CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C#N)n2)cc1 ZINC000007605506 1398712378 /nfs/dbraw/zinc/71/23/78/1398712378.db2.gz LFQLOWHTKPPDKB-UHFFFAOYSA-N 0 1 392.444 3.033 40 30 GGEBMN CCN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)CC(=O)NC(C)(C)C ZINC000008728727 1398845035 /nfs/dbraw/zinc/84/50/35/1398845035.db2.gz JGDWYICBAKQGPW-UHFFFAOYSA-N 0 1 390.553 3.064 40 30 GGEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1 ZINC000107728407 1411402827 /nfs/dbraw/zinc/40/28/27/1411402827.db2.gz CKZPLFRNMVENJR-XMHGGMMESA-N 0 1 390.464 3.092 40 30 GGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408743340 231110341 /nfs/dbraw/zinc/11/03/41/231110341.db2.gz ZZGBUPZSLUOOHZ-RNDVCUHJSA-N 0 1 387.848 3.115 40 30 GGEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000408743337 231110491 /nfs/dbraw/zinc/11/04/91/231110491.db2.gz ZZGBUPZSLUOOHZ-NPNVKNKFSA-N 0 1 387.848 3.115 40 30 GGEBMN COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc([N+](=O)[O-])c1O ZINC000409037276 231149068 /nfs/dbraw/zinc/14/90/68/231149068.db2.gz TTXJTVSBRDZWHL-PVOVUMCXSA-N 0 1 379.188 3.023 40 30 GGEBMN C=CCn1cc(C[N@@H+]2CCc3nc(N4CCCC4)[n-]c(=O)c3C2)c2ccccc21 ZINC000019016171 209173574 /nfs/dbraw/zinc/17/35/74/209173574.db2.gz KBPMQBCJUFZKHY-UHFFFAOYSA-N 0 1 389.503 3.069 40 30 GGEBMN C=CCn1cc(C[N@H+]2CCc3nc(N4CCCC4)[n-]c(=O)c3C2)c2ccccc21 ZINC000019016171 209173577 /nfs/dbraw/zinc/17/35/77/209173577.db2.gz KBPMQBCJUFZKHY-UHFFFAOYSA-N 0 1 389.503 3.069 40 30 GGEBMN C=C(C)Cn1nc(C)c(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1C ZINC000012121913 209163347 /nfs/dbraw/zinc/16/33/47/209163347.db2.gz AMZNDAOJSZDJIK-UHFFFAOYSA-N 0 1 390.491 3.192 40 30 GGEBMN C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000004526095 209137048 /nfs/dbraw/zinc/13/70/48/209137048.db2.gz JZPFALPIXJHRPT-YVLHZVERSA-N 0 1 382.391 3.322 40 30 GGEBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(C#N)cc3)n2)c1 ZINC000019928962 210309118 /nfs/dbraw/zinc/30/91/18/210309118.db2.gz NGHRKLUZTSMYDX-UHFFFAOYSA-N 0 1 395.444 3.091 40 30 GGEBMN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409035727 533717795 /nfs/dbraw/zinc/71/77/95/533717795.db2.gz QNJNOTHCSAFKDN-UHFFFAOYSA-N 0 1 398.415 3.352 40 30 GGEBMN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(CC#N)cc1 ZINC000029967172 523507422 /nfs/dbraw/zinc/50/74/22/523507422.db2.gz KEIAKCMWMJTXSH-UHFFFAOYSA-N 0 1 381.251 3.325 40 30 GGEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccn3)n[nH]1)CCCC2 ZINC000408583514 534766787 /nfs/dbraw/zinc/76/67/87/534766787.db2.gz VHVDJAJFNFTGMO-UHFFFAOYSA-N 0 1 396.501 3.409 40 30 GGEBMN Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)n1 ZINC000018009309 525696429 /nfs/dbraw/zinc/69/64/29/525696429.db2.gz BWHIFBQQCGSMIK-HYARGMPZSA-N 0 1 395.488 3.402 40 30 GGEBMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 ZINC000095116739 526485120 /nfs/dbraw/zinc/48/51/20/526485120.db2.gz ZFLOXPTZCKVXFU-KRWDZBQOSA-N 0 1 394.456 3.262 40 30 GGEBMN C=CCOc1ccc(NC(=S)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000225777133 526893988 /nfs/dbraw/zinc/89/39/88/526893988.db2.gz CILMNQQXMIWZDM-UHFFFAOYSA-N 0 1 396.560 3.490 40 30 GGEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742491 527348272 /nfs/dbraw/zinc/34/82/72/527348272.db2.gz RHJNREROMFRKNC-CTJICSLTSA-N 0 1 399.859 3.309 40 30 GGEBMN CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409037103 528256063 /nfs/dbraw/zinc/25/60/63/528256063.db2.gz XLADAIPGIMCWAB-UHFFFAOYSA-N 0 1 398.415 3.400 40 30 GGEBMN N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccc(F)c(F)c4)C[C@H]3F)[nH]c2c1 ZINC000096112282 560060780 /nfs/dbraw/zinc/06/07/80/560060780.db2.gz MCPORUXQERZWMA-APWZRJJASA-N 0 1 386.377 3.452 40 30 biogenic,in-vitro GGEBMN C=CCOc1cccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1 ZINC000223842815 565910012 /nfs/dbraw/zinc/91/00/12/565910012.db2.gz IXWIUMVRPBJJTK-UHFFFAOYSA-N 0 1 381.837 3.492 40 30 GGEBMN CCN1CCN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000225869905 565917597 /nfs/dbraw/zinc/91/75/97/565917597.db2.gz PNWQLZLVURTCAU-UHFFFAOYSA-N 0 1 378.307 3.439 40 30 GGEBMN CCOc1cc(Br)c(Br)c(/C=N/O)c1OC(C)=O ZINC000226302444 565919624 /nfs/dbraw/zinc/91/96/24/565919624.db2.gz BLLPITFTFMTELO-LHHJGKSTSA-N 0 1 381.020 3.344 40 30 GGEBMN COc1ccc([N+](=O)[O-])cc1C=NNc1nnc2c3cccc(C)c3[nH]c2n1 ZINC000004322748 570367951 /nfs/dbraw/zinc/36/79/51/570367951.db2.gz VSLOONXXECZZBX-DJKKODMXSA-N 0 1 377.364 3.177 40 30 GGEBMN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccccc2Cl)nc1-c1ccco1 ZINC000005095258 570416857 /nfs/dbraw/zinc/41/68/57/570416857.db2.gz RSHHLVQKSORMPC-UHFFFAOYSA-N 0 1 386.820 3.286 40 30 GGEBMN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)[C@@H](C#N)c1nc(C)cs1 ZINC000007987265 570467636 /nfs/dbraw/zinc/46/76/36/570467636.db2.gz XUTWTIAHOLIKRQ-GFCCVEGCSA-N 0 1 391.474 3.122 40 30 GGEBMN CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)C(C#N)c1nc(C)cs1 ZINC000007987265 570467637 /nfs/dbraw/zinc/46/76/37/570467637.db2.gz XUTWTIAHOLIKRQ-GFCCVEGCSA-N 0 1 391.474 3.122 40 30 GGEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1O ZINC000006464402 570481172 /nfs/dbraw/zinc/48/11/72/570481172.db2.gz KYDDMSPADNURKW-FYJGNVAPSA-N 0 1 385.420 3.282 40 30 GGEBMN COc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)ccc1OCc1ccccc1 ZINC000006685096 570532601 /nfs/dbraw/zinc/53/26/01/570532601.db2.gz JHLWHKRHWGEJMC-RGVLZGJSSA-N 0 1 382.445 3.079 40 30 GGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O ZINC000059418103 570656615 /nfs/dbraw/zinc/65/66/15/570656615.db2.gz YGZVTVHLYVKAJL-PDGQHHTCSA-N 0 1 380.375 3.053 40 30 GGEBMN C[C@@H](c1ccccc1)N1C[C@@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104787 570710855 /nfs/dbraw/zinc/71/08/55/570710855.db2.gz TWBLZXWLWKVNCN-CYFREDJKSA-N 0 1 389.499 3.370 40 30 GGEBMN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616317 570752369 /nfs/dbraw/zinc/75/23/69/570752369.db2.gz LSLMBSPEDYWCBK-XMZYFPKTSA-N 0 1 377.481 3.315 40 30 GGEBMN CCOc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2C#N)n1 ZINC000014152392 570877715 /nfs/dbraw/zinc/87/77/15/570877715.db2.gz NSIJUWHPYCTMOS-UHFFFAOYSA-N 0 1 379.445 3.473 40 30 GGEBMN COc1c2c(cc3c1[C@@H](C/C(=N/O)[C@H]1CCOC(C)(C)C1)N(C)CC3)OCO2 ZINC000005727748 570905581 /nfs/dbraw/zinc/90/55/81/570905581.db2.gz MBZNYRATEUMHTI-PDXNLLJWSA-N 0 1 390.480 3.378 40 30 biogenic GGEBMN COc1c2c(cc3c1[C@H](C/C(=N/O)[C@@H]1CCOC(C)(C)C1)N(C)CC3)OCO2 ZINC000005727745 570905590 /nfs/dbraw/zinc/90/55/90/570905590.db2.gz MBZNYRATEUMHTI-MOVLOHFLSA-N 0 1 390.480 3.378 40 30 biogenic GGEBMN COc1cccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N/[O-])c1 ZINC000020111740 570941195 /nfs/dbraw/zinc/94/11/95/570941195.db2.gz JRQDNYRAOVPLFL-JMMZKRSASA-N 0 1 384.432 3.230 40 30 GGEBMN COc1cccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)=N/[O-])c1 ZINC000020111740 570941196 /nfs/dbraw/zinc/94/11/96/570941196.db2.gz JRQDNYRAOVPLFL-JMMZKRSASA-N 0 1 384.432 3.230 40 30 GGEBMN CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000004328592 570972621 /nfs/dbraw/zinc/97/26/21/570972621.db2.gz JKVXZISQSJLZAM-ZACQAIPSSA-N 0 1 395.507 3.157 40 30 GGEBMN COc1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)c(OC)c1 ZINC000005661280 1398465203 /nfs/dbraw/zinc/46/52/03/1398465203.db2.gz ICECVTHRVAHRQP-SRZZPIQSSA-N 0 1 384.823 3.349 40 30 GGEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccc(F)cc1 ZINC000225872236 231035999 /nfs/dbraw/zinc/03/59/99/231035999.db2.gz WEUCHGWOQVNUQJ-UHFFFAOYSA-N 0 1 389.478 3.452 40 30 GGEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408744438 231110217 /nfs/dbraw/zinc/11/02/17/231110217.db2.gz ZUQWOYUFAZRNPT-UMXKZIAQSA-N 0 1 375.812 3.246 40 30 GGEBMN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O ZINC000409358179 231195632 /nfs/dbraw/zinc/19/56/32/231195632.db2.gz KQRWOLZRVQNJNG-UHFFFAOYSA-N 0 1 394.612 3.106 40 30 GGEBMN O=S(=O)(N/N=C/c1ccc(O)cc1O)c1cc(Cl)c(Cl)cc1Cl ZINC000001657196 212252099 /nfs/dbraw/zinc/25/20/99/212252099.db2.gz RIGPAAZGVWRVHW-UBKPWBPPSA-N 0 1 395.651 3.370 40 30 GGEBMN C=C(C)Cn1nc(C)c(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c1C ZINC000012188202 212096622 /nfs/dbraw/zinc/09/66/22/212096622.db2.gz HKPDMKBTAXBMPD-UHFFFAOYSA-N 0 1 383.492 3.288 40 30 GGEBMN COc1cc([N+](=O)[O-])cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1O ZINC000409202772 533132696 /nfs/dbraw/zinc/13/26/96/533132696.db2.gz SCCROHFRJMLZTO-VEDVKBNCSA-N 0 1 379.438 3.398 40 30 GGEBMN CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@H]4CC(=O)N(O)C(=O)[C@]4(C)CC[C@@H]32)C1 ZINC000008616315 221047817 /nfs/dbraw/zinc/04/78/17/221047817.db2.gz LSLMBSPEDYWCBK-JRWZAFSYSA-N 0 1 377.481 3.315 40 30 GGEBMN Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)[nH]1 ZINC000011710367 221122476 /nfs/dbraw/zinc/12/24/76/221122476.db2.gz CXOMJCBBELYNPY-UHFFFAOYSA-N 0 1 384.440 3.262 40 30 GGEBMN Cc1n[nH]c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)n1 ZINC000011710367 221122479 /nfs/dbraw/zinc/12/24/79/221122479.db2.gz CXOMJCBBELYNPY-UHFFFAOYSA-N 0 1 384.440 3.262 40 30 GGEBMN O=C1SC(=CC2=CO[C@@H]3C=CC=C[C@@H]3C2=O)C(=O)N1Cc1ccccc1F ZINC000017078261 221377904 /nfs/dbraw/zinc/37/79/04/221377904.db2.gz CLYANVQYQSKDFJ-QGLQCQMHSA-N 0 1 383.400 3.499 40 30 GGEBMN COc1cc(Br)c(O)c(C=NNc2nc3ccccc3n2C)c1 ZINC000408662323 533487001 /nfs/dbraw/zinc/48/70/01/533487001.db2.gz RHOXOOVRVFPJNB-GIJQJNRQSA-N 0 1 375.226 3.496 40 30 GGEBMN C=CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Br ZINC000096893036 519012590 /nfs/dbraw/zinc/01/25/90/519012590.db2.gz HNJFFTLGYNSGQR-PTNGSMBKSA-N 0 1 399.244 3.475 40 30 GGEBMN COC(=O)c1ccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)cc1 ZINC000019343851 521937154 /nfs/dbraw/zinc/93/71/54/521937154.db2.gz MWQKLAOZRKJOHM-SRZZPIQSSA-N 0 1 382.807 3.119 40 30 GGEBMN COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc([N+](=O)[O-])c1O ZINC000035278958 521937461 /nfs/dbraw/zinc/93/74/61/521937461.db2.gz DQJDDRBJBVKKBY-AATRIKPKSA-N 0 1 389.360 3.231 40 30 GGEBMN Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N=NCc3ccc(O)cc3)n2)cc1 ZINC000100140012 525617410 /nfs/dbraw/zinc/61/74/10/525617410.db2.gz UEKOJIRGMNYPMZ-NDENLUEZSA-N 0 1 397.460 3.046 40 30 GGEBMN N=C(Nc1ccc2c(c1)OCCO2)SCc1cc(F)cc2c1OCOC2 ZINC000015456645 526812774 /nfs/dbraw/zinc/81/27/74/526812774.db2.gz OWVCRSGZIIUZFB-UHFFFAOYSA-N 0 1 376.409 3.343 40 30 GGEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742493 527348130 /nfs/dbraw/zinc/34/81/30/527348130.db2.gz RHJNREROMFRKNC-PPAWOMOGSA-N 0 1 399.859 3.309 40 30 GGEBMN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(Cl)c2)S1 ZINC000409082312 527919598 /nfs/dbraw/zinc/91/95/98/527919598.db2.gz SELQLHWHYMEQTR-LCYFTJDESA-N 0 1 395.864 3.393 40 30 GGEBMN CCN1CCN(c2ccccc2NC(=O)[C@H](C)Oc2ccc(C#N)cc2)CC1 ZINC000008025259 535756066 /nfs/dbraw/zinc/75/60/66/535756066.db2.gz VMEYELKJTSOGKZ-KRWDZBQOSA-N 0 1 378.476 3.106 40 30 GGEBMN O=C1C(=N[N-]c2cccc[nH+]2)c2cc(Br)ccc2N1C1CSC1 ZINC000223763129 565908817 /nfs/dbraw/zinc/90/88/17/565908817.db2.gz PTEDBZJMIIEMKT-HKWRFOASSA-N 0 1 389.278 3.122 40 30 GGEBMN N#Cc1ccc(Nc2nc([C@H]3CCCN(Cc4ccccn4)C3)cs2)cn1 ZINC000585295288 570275226 /nfs/dbraw/zinc/27/52/26/570275226.db2.gz TUESRDCVJVXNSG-HNNXBMFYSA-N 0 1 376.489 3.350 40 30 GGEBMN N#Cc1ccc(CN2CCCN(Cc3nc(-c4cccs4)no3)CC2)cc1 ZINC000024244406 570482615 /nfs/dbraw/zinc/48/26/15/570482615.db2.gz XUKCNZFBJUYAPK-UHFFFAOYSA-N 0 1 379.489 3.378 40 30 GGEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408756253 570545378 /nfs/dbraw/zinc/54/53/78/570545378.db2.gz QXAYCMBRDQTIRT-NGZBARDMSA-N 0 1 381.457 3.160 40 30 GGEBMN O=C(OCC#CCSc1nc2ccccc2o1)C1=C[C@H]2C=CC=C[C@H]2OC1=O ZINC000004501876 570628802 /nfs/dbraw/zinc/62/88/02/570628802.db2.gz RMHJXZLPIJHRNZ-RHSMWYFYSA-N 0 1 393.420 3.061 40 30 GGEBMN O=C(OCC#CCSc1nc2ccccc2o1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O ZINC000004501874 570628842 /nfs/dbraw/zinc/62/88/42/570628842.db2.gz RMHJXZLPIJHRNZ-PBHICJAKSA-N 0 1 393.420 3.061 40 30 GGEBMN COc1ccc(/C=N\N=C2\NC(=O)C(Cc3ccccc3C)S2)cc1OC ZINC000004866433 570641191 /nfs/dbraw/zinc/64/11/91/570641191.db2.gz OPZHCNAKVSCTTH-UMUMUWHJSA-N 0 1 383.473 3.176 40 30 GGEBMN N#CCOc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136439 570650718 /nfs/dbraw/zinc/65/07/18/570650718.db2.gz WXQZCDASMAJVML-ACCUITESSA-N 0 1 381.388 3.400 40 30 GGEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O ZINC000059418104 570656416 /nfs/dbraw/zinc/65/64/16/570656416.db2.gz JFQGEBBJBDWZMF-PDGQHHTCSA-N 0 1 380.375 3.053 40 30 GGEBMN COc1ccccc1-c1n[nH]c(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n1 ZINC000052779054 570817397 /nfs/dbraw/zinc/81/73/97/570817397.db2.gz ASUBCKVSHMTPBD-ZDUSSCGKSA-N 0 1 377.404 3.121 40 30 GGEBMN