smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C)cc1CN(C)Cc1cccc(C#N)c1 ZINC000015312203 1122815900 /nfs/dbraw/zinc/81/59/00/1122815900.db2.gz NGUYUFJUVYWHEK-UHFFFAOYSA-N 0 1 280.371 3.507 50 30 CHEAMN Fc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccccc1 ZINC000005998841 170166354 /nfs/dbraw/zinc/16/63/54/170166354.db2.gz VAZKCLAFKYKTIY-LICLKQGHSA-N 0 1 298.346 3.629 50 30 CHEAMN O/N=C/c1ccccc1OCc1ccccc1Cl ZINC000100893681 567939386 /nfs/dbraw/zinc/93/93/86/567939386.db2.gz YEMBTGSCXXONLN-CXUHLZMHSA-N 0 1 261.708 3.727 50 30 CHEAMN O[C@@](CC#CN1CCCCC1)(c1ccccc1)C1CCCC1 ZINC000001143970 566900789 /nfs/dbraw/zinc/90/07/89/566900789.db2.gz ITIPTZXAGHWGEB-FQEVSTJZSA-N 0 1 297.442 3.901 50 30 CHEAMN C=CCOc1ccccc1CNCc1ccc(F)cc1 ZINC000002178168 566903203 /nfs/dbraw/zinc/90/32/03/566903203.db2.gz ALKOERFPFFHHNB-UHFFFAOYSA-N 0 1 271.335 3.680 50 30 CHEAMN CCc1[nH]nc(C)c1-c1ccc(C(C)(C)C#N)cc1 ZINC000426497255 566988351 /nfs/dbraw/zinc/98/83/51/566988351.db2.gz NOZYBRWGUNQTJE-UHFFFAOYSA-N 0 1 253.349 3.749 50 30 CHEAMN N#CCC[C@H](C#N)CN1CCC[C@@H](c2ccc(F)cc2)CC1 ZINC000378500895 567197761 /nfs/dbraw/zinc/19/77/61/567197761.db2.gz YKANLMUMBYJQEZ-HZPDHXFCSA-N 0 1 299.393 3.839 50 30 CHEAMN C[C@@H](NCc1cccc(C#N)c1)c1ccccc1F ZINC000032665016 567864229 /nfs/dbraw/zinc/86/42/29/567864229.db2.gz YWNZZEZXRWDZOG-GFCCVEGCSA-N 0 1 254.308 3.548 50 30 CHEAMN CN(Cc1ccccc1C#N)Cc1cccc2ncccc12 ZINC000065436219 567899191 /nfs/dbraw/zinc/89/91/91/567899191.db2.gz YQDNUQFMNMBQBT-UHFFFAOYSA-N 0 1 287.366 3.738 50 30 CHEAMN N#Cc1cccc(CSc2nc(-c3ccccc3)n[nH]2)c1 ZINC000017819781 567937482 /nfs/dbraw/zinc/93/74/82/567937482.db2.gz GXCBADPQEGBBEU-UHFFFAOYSA-N 0 1 292.367 3.636 50 30 CHEAMN C=C(C)C(=O)Nc1cc(Cl)c(C)c(Cl)c1O ZINC000003130232 567937952 /nfs/dbraw/zinc/93/79/52/567937952.db2.gz YZMLVMMJVKBSRF-UHFFFAOYSA-N 0 1 260.120 3.522 50 30 CHEAMN Cc1n[nH]c2c1[C@H](C)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197828 567940557 /nfs/dbraw/zinc/94/05/57/567940557.db2.gz NQFWDQMXEDUHLS-WPRPVWTQSA-N 0 1 299.399 3.709 50 30 CHEAMN CC(=O)C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000101400429 1118636327 /nfs/dbraw/zinc/63/63/27/1118636327.db2.gz BQKCJZTWOQOUSP-KRFFEMNTSA-N 0 1 266.304 3.785 50 30 CHEAMN CCc1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000005646176 1123926620 /nfs/dbraw/zinc/92/66/20/1123926620.db2.gz XHBZWCHEMWXMHR-UHFFFAOYSA-N 0 1 264.332 3.571 50 30 CHEAMN N#CC1c2ccccc2C=CN1C(=O)c1c(F)cccc1F ZINC000005903769 170152372 /nfs/dbraw/zinc/15/23/72/170152372.db2.gz DHUONXBRYQVQFB-HNNXBMFYSA-N 0 1 296.276 3.656 50 30 CHEAMN N#Cc1cccc(NC(=N)c2cccc(C(F)(F)F)c2)c1 ZINC000006321421 170191045 /nfs/dbraw/zinc/19/10/45/170191045.db2.gz URAXXZFEDPZKLN-UHFFFAOYSA-N 0 1 289.260 3.614 50 30 CHEAMN N#Cc1ccc([C@H]2NCc3ccccc3-n3cccc32)cc1 ZINC000020518337 171233269 /nfs/dbraw/zinc/23/32/69/171233269.db2.gz RUXQESSVXBCZIT-LJQANCHMSA-N 0 1 285.350 3.542 50 30 CHEAMN C=CC[N@H+]([C@H](C(=O)[O-])c1ccc(F)c(C)c1)C1CCCC1 ZINC000067934752 518803110 /nfs/dbraw/zinc/80/31/10/518803110.db2.gz VNGQUFZSPPJBLY-INIZCTEOSA-N 0 1 291.366 3.690 50 30 CHEAMN C=CC[N@@H+](Cc1cccc(C#N)c1)Cc1cccc(OC)c1 ZINC000055403195 566868203 /nfs/dbraw/zinc/86/82/03/566868203.db2.gz FXCJTFIYTMDSSI-UHFFFAOYSA-N 0 1 292.382 3.755 50 30 CHEAMN C=CCN(Cc1cccc(C#N)c1)Cc1cccc(OC)c1 ZINC000055403195 566868208 /nfs/dbraw/zinc/86/82/08/566868208.db2.gz FXCJTFIYTMDSSI-UHFFFAOYSA-N 0 1 292.382 3.755 50 30 CHEAMN O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccccc1O ZINC000071784713 567204920 /nfs/dbraw/zinc/20/49/20/567204920.db2.gz CHDPAERIXVAOKJ-JXMROGBWSA-N 0 1 290.265 3.890 50 30 CHEAMN O=C1c2ccccc2C(=O)C1=Cc1ccc(O)c(Cl)c1 ZINC000000443892 567830367 /nfs/dbraw/zinc/83/03/67/567830367.db2.gz COHDXJFAVOSOEV-UHFFFAOYSA-N 0 1 284.698 3.508 50 30 CHEAMN Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2O)c(C)c1 ZINC000002056880 567844578 /nfs/dbraw/zinc/84/45/78/567844578.db2.gz NGUCZPJIMCCELT-RQZCQDPDSA-N 0 1 284.315 3.976 50 30 CHEAMN N#Cc1c(-c2ccccc2)cc(-c2ccccc2)[nH]c1=O ZINC000018201386 570391386 /nfs/dbraw/zinc/39/13/86/570391386.db2.gz TZDBIWSNHLSLBP-UHFFFAOYSA-N 0 1 272.307 3.581 50 30 CHEAMN Oc1cccc2c1CCC2=NNc1nc2ccccc2s1 ZINC000254401649 1127092420 /nfs/dbraw/zinc/09/24/20/1127092420.db2.gz WSKFWXOMLHYARF-UHFFFAOYSA-N 0 1 295.367 3.764 50 30 CHEAMN C(=NN=c1[nH]c(-c2ccccc2)cs1)c1cccs1 ZINC000007349922 170278994 /nfs/dbraw/zinc/27/89/94/170278994.db2.gz RUEBODAYVGBGIW-OQLLNIDSSA-N 0 1 285.397 3.740 50 30 CHEAMN C=CCc1cc(-c2nc3ccc(C#N)cc3[nH]2)ccc1OC ZINC000055042051 519122759 /nfs/dbraw/zinc/12/27/59/519122759.db2.gz INFGVVORQUCATE-UHFFFAOYSA-N 0 1 289.338 3.839 50 30 CHEAMN CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ccccn1 ZINC000055403893 522065951 /nfs/dbraw/zinc/06/59/51/522065951.db2.gz RNMKVKFNIQSUIQ-QGZVFWFLSA-N 0 1 278.399 3.734 50 30 CHEAMN CCc1nc2ccc(N=Cc3cc(OC)ccc3O)cc2[nH]1 ZINC000252605817 567066226 /nfs/dbraw/zinc/06/62/26/567066226.db2.gz GMRYVHJJRKHOJM-UHFFFAOYSA-N 0 1 295.342 3.590 50 30 CHEAMN N#Cc1cccc(CN[C@@H]2CCCOc3ccc(F)cc32)c1 ZINC000065493014 567219752 /nfs/dbraw/zinc/21/97/52/567219752.db2.gz BPMGZMPSPPGXIG-QGZVFWFLSA-N 0 1 296.345 3.701 50 30 CHEAMN Cn1c2ccccc2[nH]c1=NN=Cc1c[nH]c2ccccc12 ZINC000004114754 567855418 /nfs/dbraw/zinc/85/54/18/567855418.db2.gz NZQHJAWSFQBHBZ-YBFXNURJSA-N 0 1 289.342 3.501 50 30 CHEAMN CC1=Nc2ccccc2C1=NNc1ccc(F)cc1 ZINC000100845063 567889450 /nfs/dbraw/zinc/88/94/50/567889450.db2.gz CBAPXQSLOBDIBX-CYVLTUHYSA-N 0 1 253.280 3.748 50 30 CHEAMN C[C@H](NCCCC#N)c1nc(-c2ccccc2)cs1 ZINC000097108992 567904652 /nfs/dbraw/zinc/90/46/52/567904652.db2.gz ZAWVVZSLMLXMHR-LBPRGKRZSA-N 0 1 271.389 3.764 50 30 CHEAMN Cn1c2ccccc2[nH]c1=NN=Cc1c[nH]c2ccccc12 ZINC000252622647 567930195 /nfs/dbraw/zinc/93/01/95/567930195.db2.gz NZQHJAWSFQBHBZ-UHFFFAOYSA-N 0 1 289.342 3.501 50 30 CHEAMN N#Cc1ccccc1CSc1nc(C2CCCC2)n[nH]1 ZINC000012104193 567945673 /nfs/dbraw/zinc/94/56/73/567945673.db2.gz ZQBSJOPSUNARFW-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN N#Cc1ccccc1CSc1n[nH]c(C2CCCC2)n1 ZINC000012104193 567945674 /nfs/dbraw/zinc/94/56/74/567945674.db2.gz ZQBSJOPSUNARFW-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN C[C@H](NCc1ccc(C#N)cc1)c1ccc(F)cc1F ZINC000014935047 570301283 /nfs/dbraw/zinc/30/12/83/570301283.db2.gz UONPSEWKZDIRNR-NSHDSACASA-N 0 1 272.298 3.687 50 30 CHEAMN COc1cc2c(cc1-c1nc3ccc(C#N)cc3[nH]1)CCC2 ZINC000067955784 570394058 /nfs/dbraw/zinc/39/40/58/570394058.db2.gz GIWMWTAALHJGCQ-UHFFFAOYSA-N 0 1 289.338 3.599 50 30 CHEAMN CN=C(Nc1ccc(C)cc1)c1ccc(Cl)cc1 ZINC000005698492 170130405 /nfs/dbraw/zinc/13/04/05/170130405.db2.gz UJBBBVSBCGQUOM-UHFFFAOYSA-N 0 1 258.752 3.946 50 30 CHEAMN C=CCn1cc(CN(Cc2ccco2)C(C)(C)C)c(C)n1 ZINC000055371176 519277020 /nfs/dbraw/zinc/27/70/20/519277020.db2.gz WIWNPYQIVQDDJZ-UHFFFAOYSA-N 0 1 287.407 3.771 50 30 CHEAMN Cc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000001243716 567836469 /nfs/dbraw/zinc/83/64/69/567836469.db2.gz GVNZBVMCFWWQMS-GZTJUZNOSA-N 0 1 294.383 3.798 50 30 CHEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000003913810 567854594 /nfs/dbraw/zinc/85/45/94/567854594.db2.gz WVRVVJMZWWJYEM-XNTDXEJSSA-N 0 1 253.330 3.742 50 30 CHEAMN C(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000003913810 567854595 /nfs/dbraw/zinc/85/45/95/567854595.db2.gz WVRVVJMZWWJYEM-XNTDXEJSSA-N 0 1 253.330 3.742 50 30 CHEAMN COc1ccc(C)cc1[C@@H](C)NCc1cccc(C#N)c1 ZINC000011094982 567886294 /nfs/dbraw/zinc/88/62/94/567886294.db2.gz WTKADXCACWQXHJ-CQSZACIVSA-N 0 1 280.371 3.726 50 30 CHEAMN CCCc1n[nH]c2c1/C(=N\O)C[C@@H](C[C@H](C)SCC)C2 ZINC000104423912 567888637 /nfs/dbraw/zinc/88/86/37/567888637.db2.gz BUXDUGLGKALBHG-FMVACOBOSA-N 0 1 295.452 3.635 50 30 CHEAMN C#CCSc1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1 ZINC000003119810 567896894 /nfs/dbraw/zinc/89/68/94/567896894.db2.gz LBFPIHTWLCPIBQ-UHFFFAOYSA-N 0 1 284.171 3.504 50 30 CHEAMN Cc1ccc([C@@H](C)Cc2nc3ccc(C#N)cc3[nH]2)o1 ZINC000055325299 1125659069 /nfs/dbraw/zinc/65/90/69/1125659069.db2.gz WNFLWDSOVSRUOR-JTQLQIEISA-N 0 1 265.316 3.682 50 30 CHEAMN CCC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(F)cc1 ZINC000254733631 1127151924 /nfs/dbraw/zinc/15/19/24/1127151924.db2.gz AHPNTJFGRMJLOR-UHFFFAOYSA-N 0 1 282.322 3.928 50 30 CHEAMN C=C(C)CSc1nc(C=Cc2ccc(C)o2)n[nH]1 ZINC000025052678 1122897683 /nfs/dbraw/zinc/89/76/83/1122897683.db2.gz YAZONQIBLNWNLO-VOTSOKGWSA-N 0 1 261.350 3.545 50 30 CHEAMN C=C(C)CSc1nc(C=Cc2ccc(C)o2)n[nH]1 ZINC000096983436 185146303 /nfs/dbraw/zinc/14/63/03/185146303.db2.gz YAZONQIBLNWNLO-SREVYHEPSA-N 0 1 261.350 3.545 50 30 CHEAMN O/N=C/c1cc(Cl)ccc1OCc1ccccc1F ZINC000006926919 170256384 /nfs/dbraw/zinc/25/63/84/170256384.db2.gz KEKBECBIDVNXRO-CAOOACKPSA-N 0 1 279.698 3.866 50 30 CHEAMN Cc1n[nH]c2c1[C@H](c1ccoc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006953320 170258728 /nfs/dbraw/zinc/25/87/28/170258728.db2.gz YQOOTGPVAAPDOA-AWEZNQCLSA-N 0 1 297.358 3.512 50 30 CHEAMN Cn1cccc1-c1[nH]nc(SCc2ccccc2)c1C#N ZINC000009156744 170365040 /nfs/dbraw/zinc/36/50/40/170365040.db2.gz IGOJNSVKVHPQHS-UHFFFAOYSA-N 0 1 294.383 3.579 50 30 CHEAMN C=C(C)CN(CC)Cc1cc(Cl)ccc1[N+](=O)[O-] ZINC000055292005 518598760 /nfs/dbraw/zinc/59/87/60/518598760.db2.gz CYJIWCWSVHHWTO-UHFFFAOYSA-N 0 1 268.744 3.646 50 30 CHEAMN C=CCC[C@@H](C)N1CCO[C@H](c2ccc(F)cc2)C1 ZINC000091508301 566964744 /nfs/dbraw/zinc/96/47/44/566964744.db2.gz CVRTUNUJTGQQRP-CJNGLKHVSA-N 0 1 263.356 3.554 50 30 CHEAMN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1cccc(C)c1 ZINC000036098674 566994453 /nfs/dbraw/zinc/99/44/53/566994453.db2.gz VVCNENIYHQLLAJ-GOSISDBHSA-N 0 1 299.414 3.917 50 30 CHEAMN CC1=Cc2ccccc2C(C#N)N1C(=O)c1ccccc1 ZINC000000478191 567832800 /nfs/dbraw/zinc/83/28/00/567832800.db2.gz XZDFOLUDAFZNQX-QGZVFWFLSA-N 0 1 274.323 3.768 50 30 CHEAMN C=CCc1cccc(C=Nc2ccc3nc[nH]c3c2)c1O ZINC000001233351 567836397 /nfs/dbraw/zinc/83/63/97/567836397.db2.gz FPFJLAICEVSCHG-VCHYOVAHSA-N 0 1 277.327 3.748 50 30 CHEAMN C[C@H](NCc1cccc(C#N)c1)c1ccccc1F ZINC000032665017 567864320 /nfs/dbraw/zinc/86/43/20/567864320.db2.gz YWNZZEZXRWDZOG-LBPRGKRZSA-N 0 1 254.308 3.548 50 30 CHEAMN C[C@@H](NCCCC#N)c1ccc(Cl)cc1Cl ZINC000020050059 567880605 /nfs/dbraw/zinc/88/06/05/567880605.db2.gz FHNCOMGESHBWHJ-SECBINFHSA-N 0 1 257.164 3.948 50 30 CHEAMN N#CC1c2ccccc2C=CN1C(=O)c1ccc(F)cc1 ZINC000000104457 567907155 /nfs/dbraw/zinc/90/71/55/567907155.db2.gz ODULREKDLNYKAC-INIZCTEOSA-N 0 1 278.286 3.517 50 30 CHEAMN Cc1nc2c(c3[nH]c4ccccc4c31)C(=NN)CC(C)(C)C2 ZINC000100749337 567928529 /nfs/dbraw/zinc/92/85/29/567928529.db2.gz IHBRBXKSIBNSBE-HMAPJEAMSA-N 0 1 292.386 3.660 50 30 biogenic CHEAMN Cc1ccccc1[C@@H]1C[C@@H](C)N(C[C@@H](C#N)CCC#N)C1 ZINC000247448102 570254003 /nfs/dbraw/zinc/25/40/03/570254003.db2.gz YRHWYOMJQGYPPD-BRWVUGGUSA-N 0 1 281.403 3.616 50 30 CHEAMN COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000013576752 1120157449 /nfs/dbraw/zinc/15/74/49/1120157449.db2.gz UYABVUDGGULXKZ-UHFFFAOYSA-N 0 1 283.356 3.751 50 30 CHEAMN C=C(C)CN(CC)Cc1coc2ccc(Cl)cc2c1=O ZINC000004988847 1120938864 /nfs/dbraw/zinc/93/88/64/1120938864.db2.gz VKKZWDOUVBITSA-UHFFFAOYSA-N 0 1 291.778 3.844 50 30 CHEAMN N#Cc1c2c(sc1N=CN1CCCCC1)CCCC2 ZINC000245266914 1121179102 /nfs/dbraw/zinc/17/91/02/1121179102.db2.gz KQIJSTMZLAWNOG-UHFFFAOYSA-N 0 1 273.405 3.644 50 30 CHEAMN CCOc1ccc(C=NNc2nc3ccccc3o2)cc1 ZINC000008323937 170330873 /nfs/dbraw/zinc/33/08/73/170330873.db2.gz AHWZHRXNYGWLKG-GZTJUZNOSA-N 0 1 281.315 3.673 50 30 CHEAMN CN(CC#C[C@@]1(C)CCCC(C)(C)O1)Cc1ccccc1 ZINC000009486171 170378698 /nfs/dbraw/zinc/37/86/98/170378698.db2.gz XURCARSQZHSMTG-LJQANCHMSA-N 0 1 285.431 3.860 50 30 CHEAMN N#Cc1ccc(CN[C@@H]2CCCOc3ccc(F)cc32)cc1 ZINC000071825297 176271817 /nfs/dbraw/zinc/27/18/17/176271817.db2.gz JKSWKAFCDHXZCL-QGZVFWFLSA-N 0 1 296.345 3.701 50 30 CHEAMN C=CC[C@@H](NCc1ccco1)c1ccc(OC)c(OC)c1 ZINC000000300122 527111921 /nfs/dbraw/zinc/11/19/21/527111921.db2.gz GAGCECHPTVMDCP-OAHLLOKOSA-N 0 1 287.359 3.704 50 30 CHEAMN C#CC[C@H](NCc1ccc(F)c(F)c1)c1ccccc1 ZINC000095441238 567134616 /nfs/dbraw/zinc/13/46/16/567134616.db2.gz SRZZDLKKFPZGHQ-KRWDZBQOSA-N 0 1 271.310 3.819 50 30 CHEAMN CCCCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000031773584 567182795 /nfs/dbraw/zinc/18/27/95/567182795.db2.gz BLPSHRQDBLBQAJ-UHFFFAOYSA-N 0 1 299.399 3.591 50 30 CHEAMN CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C)c(O)c1 ZINC000032502229 567193105 /nfs/dbraw/zinc/19/31/05/567193105.db2.gz XCKVMYUTJKTZBH-JXMROGBWSA-N 0 1 295.338 3.555 50 30 CHEAMN Cc1ccc(Sc2ccc(/C=N/O)cc2[N+](=O)[O-])cc1 ZINC000003028560 567851358 /nfs/dbraw/zinc/85/13/58/567851358.db2.gz GLQPVPOASIGPKW-OQLLNIDSSA-N 0 1 288.328 3.863 50 30 CHEAMN Clc1ccc2nc([N-]N=Cc3ccoc3)oc2c1 ZINC000013551183 567866200 /nfs/dbraw/zinc/86/62/00/567866200.db2.gz DNSCQNNKALIYPX-MKMNVTDBSA-N 0 1 261.668 3.520 50 30 CHEAMN Clc1ccc2nc(NN=Cc3ccoc3)oc2c1 ZINC000013551183 567866201 /nfs/dbraw/zinc/86/62/01/567866201.db2.gz DNSCQNNKALIYPX-MKMNVTDBSA-N 0 1 261.668 3.520 50 30 CHEAMN O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1 ZINC000015924184 567871975 /nfs/dbraw/zinc/87/19/75/567871975.db2.gz HVZHTVWSSHHIAX-FRKPEAEDSA-N 0 1 271.194 3.653 50 30 CHEAMN N#Cc1ccccc1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000050266841 567925792 /nfs/dbraw/zinc/92/57/92/567925792.db2.gz QDEXUOWOFQTGHS-SFHVURJKSA-N 0 1 262.356 3.548 50 30 CHEAMN Cn1c(-c2ccccc2)cnc1NCc1ccc(C#N)cc1 ZINC000000819070 567948177 /nfs/dbraw/zinc/94/81/77/567948177.db2.gz APXJJZLLBJZJFT-UHFFFAOYSA-N 0 1 288.354 3.571 50 30 CHEAMN COc1ccc(F)cc1[C@H](C)NCc1cccc(C#N)c1 ZINC000037089795 570362643 /nfs/dbraw/zinc/36/26/43/570362643.db2.gz IIAZBWGDMBJAHD-LBPRGKRZSA-N 0 1 284.334 3.557 50 30 CHEAMN C=C(C)CSc1nc(C=Cc2cccs2)n[nH]1 ZINC000013019844 1118025291 /nfs/dbraw/zinc/02/52/91/1118025291.db2.gz OMGJIFWDRMZOOB-AATRIKPKSA-N 0 1 263.391 3.705 50 30 CHEAMN Cc1ccc(NNC2=CC(=O)CCC2)cc1Cl ZINC000606348133 1121665498 /nfs/dbraw/zinc/66/54/98/1121665498.db2.gz FMOBCZGOQGEWIX-UHFFFAOYSA-N 0 1 250.729 3.559 50 30 CHEAMN Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/O ZINC000000075254 169527317 /nfs/dbraw/zinc/52/73/17/169527317.db2.gz VTKVLLAIUHHKGI-LHHJGKSTSA-N 0 1 271.103 3.765 50 30 CHEAMN 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/nfs/dbraw/zinc/03/17/75/170031775.db2.gz YTWVODSUNPENBM-UHFFFAOYSA-N 0 1 295.810 3.946 50 30 CHEAMN CC1(C)CC(=O)C=C(Nc2cc(-c3ccccc3)[nH]n2)C1 ZINC000006493461 170206708 /nfs/dbraw/zinc/20/67/08/170206708.db2.gz FOGKFGRFRRZBLH-UHFFFAOYSA-N 0 1 281.359 3.762 50 30 CHEAMN C#CCOc1ccc(OC)cc1-c1nc2ccc(C)cc2[nH]1 ZINC000055281636 518325228 /nfs/dbraw/zinc/32/52/28/518325228.db2.gz FDDWSGSGISTWPL-UHFFFAOYSA-N 0 1 292.338 3.559 50 30 CHEAMN C=CCN(Cc1ccco1)Cc1c(C)cc(C)c(CO)c1C ZINC000055393391 518788687 /nfs/dbraw/zinc/78/86/87/518788687.db2.gz PJPRITIBBVCTJB-UHFFFAOYSA-N 0 1 299.414 3.885 50 30 CHEAMN CCCCC#CCN1CCCC[C@H]1c1cccnc1 ZINC000055231607 519904088 /nfs/dbraw/zinc/90/40/88/519904088.db2.gz IHUGHGYLIPFFKV-KRWDZBQOSA-N 0 1 256.393 3.802 50 30 biogenic CHEAMN CCCCCCCCCCC[C@H]1CC(=O)NC(=O)C1C#N ZINC000100721573 567913647 /nfs/dbraw/zinc/91/36/47/567913647.db2.gz GOWVTRFLZJNOFW-LSDHHAIUSA-N 0 1 292.423 3.710 50 30 CHEAMN O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O ZINC000003897185 566843583 /nfs/dbraw/zinc/84/35/83/566843583.db2.gz ZKBILMWSVPPRAT-JXMROGBWSA-N 0 1 258.704 3.942 50 30 biogenic CHEAMN COc1ccc(C=Cc2nc3ccc(C#N)cc3[nH]2)cc1 ZINC000055182648 567100539 /nfs/dbraw/zinc/10/05/39/567100539.db2.gz ODPORMNUEMWWBU-WEVVVXLNSA-N 0 1 275.311 3.614 50 30 CHEAMN CC(=O)C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000254751602 567156432 /nfs/dbraw/zinc/15/64/32/567156432.db2.gz BQKCJZTWOQOUSP-UHFFFAOYSA-N 0 1 266.304 3.785 50 30 CHEAMN CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccccc2C)c1 ZINC000032502246 567193242 /nfs/dbraw/zinc/19/32/42/567193242.db2.gz YIKYRSPMJPYNHV-VQHVLOKHSA-N 0 1 295.338 3.555 50 30 CHEAMN N#CCC[C@@H](C#N)CN1CCC[C@@H](c2ccc(F)cc2)CC1 ZINC000378500896 567197955 /nfs/dbraw/zinc/19/79/55/567197955.db2.gz YKANLMUMBYJQEZ-JKSUJKDBSA-N 0 1 299.393 3.839 50 30 CHEAMN CCCc1n[nH]c2c1/C(=N\O)C[C@@H](C[C@@H](C)SCC)C2 ZINC000104423906 567916922 /nfs/dbraw/zinc/91/69/22/567916922.db2.gz BUXDUGLGKALBHG-URDLNDTPSA-N 0 1 295.452 3.635 50 30 CHEAMN CN=C(Nc1ccc(Cl)cc1)c1cccc(C)c1 ZINC000003116705 567917069 /nfs/dbraw/zinc/91/70/69/567917069.db2.gz GEOOGNLLANQKMJ-UHFFFAOYSA-N 0 1 258.752 3.946 50 30 CHEAMN Cc1ccc(N=Cc2cc([N+](=O)[O-])cc(C)c2O)cc1C ZINC000252591367 570376017 /nfs/dbraw/zinc/37/60/17/570376017.db2.gz BAOJBIZUCHPLAK-UHFFFAOYSA-N 0 1 284.315 3.976 50 30 CHEAMN O=C(CNCc1ccccc1)NC1C2CC3CC(C2)CC1C3 ZINC000054073093 1118466379 /nfs/dbraw/zinc/46/63/79/1118466379.db2.gz DLSBUQPZQQUCMO-UHFFFAOYSA-N 0 1 298.430 3.557 50 30 CHEAMN C#CC[C@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000239762589 131079427 /nfs/dbraw/zinc/07/94/27/131079427.db2.gz CMHUWBXUKJQHPT-SFHVURJKSA-N 0 1 278.330 3.552 50 30 CHEAMN Clc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000004785465 170016693 /nfs/dbraw/zinc/01/66/93/170016693.db2.gz YCWULWONUYQQCB-CXUHLZMHSA-N 0 1 287.775 3.818 50 30 CHEAMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000004982190 170048562 /nfs/dbraw/zinc/04/85/62/170048562.db2.gz DKTHZRUFMGZRKA-UFWORHAWSA-N 0 1 295.264 3.555 50 30 CHEAMN C=CCCCCCCCCc1nc(SCC(C)=O)n[nH]1 ZINC000005831384 170144999 /nfs/dbraw/zinc/14/49/99/170144999.db2.gz SVIOZVRXGFLXRE-UHFFFAOYSA-N 0 1 295.452 3.945 50 30 CHEAMN C=CCCCCCCCCc1n[nH]c(SCC(C)=O)n1 ZINC000005831384 170145000 /nfs/dbraw/zinc/14/50/00/170145000.db2.gz SVIOZVRXGFLXRE-UHFFFAOYSA-N 0 1 295.452 3.945 50 30 CHEAMN C=CCSc1nc(-c2ccccc2OCCC)n[nH]1 ZINC000005899799 170152196 /nfs/dbraw/zinc/15/21/96/170152196.db2.gz BPZNUKUFTGBJGE-UHFFFAOYSA-N 0 1 275.377 3.539 50 30 CHEAMN CC(C)(C)N/N=C1\C=C(N2CCCCC2)CC(C)(C)C1 ZINC000022204985 171372297 /nfs/dbraw/zinc/37/22/97/171372297.db2.gz DXIHDPKQMMKIHR-NBVRZTHBSA-N 0 1 277.456 3.920 50 30 CHEAMN N#CC(C(=O)c1ccc(F)c(F)c1)c1nc2ccccc2o1 ZINC000054734714 526507808 /nfs/dbraw/zinc/50/78/08/526507808.db2.gz MQDQMJXTQXHJSX-SNVBAGLBSA-N 0 1 298.248 3.596 50 30 CHEAMN C=CCS[C@H](C)c1n[nH]c(CCc2ccccc2)n1 ZINC000067675300 567885974 /nfs/dbraw/zinc/88/59/74/567885974.db2.gz YXQOSDIMTYAYRK-GFCCVEGCSA-N 0 1 273.405 3.570 50 30 CHEAMN C#CC[C@@H](NCc1ccc(F)c(F)c1)c1ccccc1 ZINC000095441239 567134849 /nfs/dbraw/zinc/13/48/49/567134849.db2.gz SRZZDLKKFPZGHQ-QGZVFWFLSA-N 0 1 271.310 3.819 50 30 CHEAMN CC[C@H](NCc1cccc(C#N)c1)c1ccccc1OC ZINC000030904829 567174254 /nfs/dbraw/zinc/17/42/54/567174254.db2.gz WFVDCTNCKJVQKP-KRWDZBQOSA-N 0 1 280.371 3.808 50 30 CHEAMN COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000004036765 567185456 /nfs/dbraw/zinc/18/54/56/567185456.db2.gz UYABVUDGGULXKZ-MHWRWJLKSA-N 0 1 283.356 3.751 50 30 CHEAMN CCc1cnccc1[C@@H](C)NCc1ccc(F)c(C#N)c1 ZINC000361134880 567902783 /nfs/dbraw/zinc/90/27/83/567902783.db2.gz JASDSKHLYBWNSH-GFCCVEGCSA-N 0 1 283.350 3.506 50 30 CHEAMN CC[C@@H](NCc1ccc(F)c(C#N)c1)c1c(C)noc1C ZINC000097111170 567904696 /nfs/dbraw/zinc/90/46/96/567904696.db2.gz PGZPMEVTIMSNBA-OAHLLOKOSA-N 0 1 287.338 3.543 50 30 CHEAMN CC(=O)C(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000100927853 567939317 /nfs/dbraw/zinc/93/93/17/567939317.db2.gz BQKCJZTWOQOUSP-RZBFYTONSA-N 0 1 266.304 3.785 50 30 CHEAMN COc1ccccc1[C@@H](C)N(C)Cc1ccc(C#N)cc1 ZINC000026332613 570348861 /nfs/dbraw/zinc/34/88/61/570348861.db2.gz ZBDOCGIRHOCLNG-CQSZACIVSA-N 0 1 280.371 3.760 50 30 CHEAMN O=[N+]([O-])c1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000254615826 1129702441 /nfs/dbraw/zinc/70/24/41/1129702441.db2.gz LGXZVSDMYLPCEX-UHFFFAOYSA-N 0 1 298.327 3.651 50 30 CHEAMN Cc1ccc(-c2cc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000006665786 170223968 /nfs/dbraw/zinc/22/39/68/170223968.db2.gz ZUGMDNKBCFSSOW-UHFFFAOYSA-N 0 1 286.334 3.889 50 30 CHEAMN Fc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000001299371 326794065 /nfs/dbraw/zinc/79/40/65/326794065.db2.gz BQXZWCHKNUPJFM-LICLKQGHSA-N 0 1 298.346 3.629 50 30 CHEAMN COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1 ZINC000004038634 566856303 /nfs/dbraw/zinc/85/63/03/566856303.db2.gz RJXHSDFJYBWDGV-JXMROGBWSA-N 0 1 268.312 3.605 50 30 biogenic CHEAMN C=C(C)COc1cccc(CN[C@@H](CC)c2ccnn2C)c1 ZINC000055154009 566869807 /nfs/dbraw/zinc/86/98/07/566869807.db2.gz GNPORBSWLVVQJI-KRWDZBQOSA-N 0 1 299.418 3.616 50 30 CHEAMN CSC(CC(=O)c1ccco1)=C(C)C(=O)c1ccco1 ZINC000035086092 566894218 /nfs/dbraw/zinc/89/42/18/566894218.db2.gz CGSPMRHKGSMVIM-GMROUXNLSA-N 0 1 290.340 3.821 50 30 CHEAMN Cc1sc2[nH]cnc(=NN=Cc3cccs3)c2c1C ZINC000245241345 566969062 /nfs/dbraw/zinc/96/90/62/566969062.db2.gz ASKASIPSPQHLCS-UHFFFAOYSA-N 0 1 288.401 3.816 50 30 CHEAMN N#CCC[C@@H](C#N)CN1CC[C@@H](CSc2ccccc2)C1 ZINC000075964348 567026814 /nfs/dbraw/zinc/02/68/14/567026814.db2.gz VIHBOLJUFLYDEF-JKSUJKDBSA-N 0 1 299.443 3.544 50 30 CHEAMN Cc1ccc(N=Cc2cc([N+](=O)[O-])cc(C)c2O)c(C)c1 ZINC000252621786 567067233 /nfs/dbraw/zinc/06/72/33/567067233.db2.gz NGUCZPJIMCCELT-UHFFFAOYSA-N 0 1 284.315 3.976 50 30 CHEAMN Fc1ccc(Cl)cc1C=NNc1nc2ccccc2[nH]1 ZINC000003909413 567181973 /nfs/dbraw/zinc/18/19/73/567181973.db2.gz GIJMPQLMIVNKMV-CAOOACKPSA-N 0 1 288.713 3.801 50 30 CHEAMN CC1=Cc2ccccc2C(C#N)N1C(=O)c1ccccc1 ZINC000000478192 567832604 /nfs/dbraw/zinc/83/26/04/567832604.db2.gz XZDFOLUDAFZNQX-KRWDZBQOSA-N 0 1 274.323 3.768 50 30 CHEAMN N#CC(C(=O)c1ccc(F)cc1)c1nc2ccccc2s1 ZINC000004183999 567855811 /nfs/dbraw/zinc/85/58/11/567855811.db2.gz URVURLUGSHDFJT-LBPRGKRZSA-N 0 1 296.326 3.925 50 30 CHEAMN Cc1ccc(C(=O)CC=Nc2ccc(Cl)cn2)cc1 ZINC000015686562 567871036 /nfs/dbraw/zinc/87/10/36/567871036.db2.gz OSESGYKFSNGMFI-HJWRWDBZSA-N 0 1 272.735 3.852 50 30 CHEAMN O=C1CC(=Nc2nc[nH]n2)C[C@H](c2ccc(Cl)cc2)C1 ZINC000104150585 567943524 /nfs/dbraw/zinc/94/35/24/567943524.db2.gz GDRFAWIGPPWIBX-ORHXRLAQSA-N 0 1 288.738 3.550 50 30 CHEAMN N#Cc1ccc(CSc2nc(C3CCCC3)n[nH]2)cc1 ZINC000012103367 567945688 /nfs/dbraw/zinc/94/56/88/567945688.db2.gz CRJVHTKARZBLED-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN N#Cc1ccc(CSc2n[nH]c(C3CCCC3)n2)cc1 ZINC000012103367 567945689 /nfs/dbraw/zinc/94/56/89/567945689.db2.gz CRJVHTKARZBLED-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN C=C(C)CSc1nc(-c2ccc(CC)cc2)n[nH]1 ZINC000012617686 570329777 /nfs/dbraw/zinc/32/97/77/570329777.db2.gz VVWXCAITBSWMNP-UHFFFAOYSA-N 0 1 259.378 3.702 50 30 CHEAMN COC(=O)c1ccc(/C=N/C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004304822 570338531 /nfs/dbraw/zinc/33/85/31/570338531.db2.gz INHGUDLRTQDEDH-UDWIEESQSA-N 0 1 297.398 3.861 50 30 CHEAMN CS[C@H]1CCCCN(CC#Cc2ccccc2Cl)C1 ZINC000441236089 1127650100 /nfs/dbraw/zinc/65/01/00/1127650100.db2.gz POAHAECSHOJEPD-HNNXBMFYSA-N 0 1 293.863 3.909 50 30 CHEAMN CC(=NN=c1ccc2ccccc2[nH]1)c1ccccc1O ZINC000254005596 1129673214 /nfs/dbraw/zinc/67/32/14/1129673214.db2.gz IZHPDVLGPQNUBP-UHFFFAOYSA-N 0 1 277.327 3.777 50 30 CHEAMN Cc1ccc(/C=C/C(=O)c2cc(F)ccc2O)cc1 ZINC000004939516 170042848 /nfs/dbraw/zinc/04/28/48/170042848.db2.gz YGHOPZJDQCVZTO-SOFGYWHQSA-N 0 1 256.276 3.736 50 30 CHEAMN COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1 ZINC000004955172 170045064 /nfs/dbraw/zinc/04/50/64/170045064.db2.gz PSHLSUYKYJMBFH-RUDMXATFSA-N 0 1 288.730 3.950 50 30 biogenic CHEAMN CC(C)(C)NN=C1C=C(N2CCCCC2)CC(C)(C)C1 ZINC000252601056 567065818 /nfs/dbraw/zinc/06/58/18/567065818.db2.gz DXIHDPKQMMKIHR-UHFFFAOYSA-N 0 1 277.456 3.920 50 30 CHEAMN N#CC1CCCC(c2ccccc2)(c2ccccc2)C1=O ZINC000004826333 567859223 /nfs/dbraw/zinc/85/92/23/567859223.db2.gz GDLXKKRYQMSVOB-HNNXBMFYSA-N 0 1 275.351 3.865 50 30 CHEAMN C[C@H](NCc1cccc(C#N)c1)c1ccc(F)c(F)c1 ZINC000011036069 567883820 /nfs/dbraw/zinc/88/38/20/567883820.db2.gz CMNKYMDBWGCEBU-NSHDSACASA-N 0 1 272.298 3.687 50 30 CHEAMN Clc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000004725865 567902711 /nfs/dbraw/zinc/90/27/11/567902711.db2.gz VNPZBFQBRDXABT-UHFFFAOYSA-N 0 1 270.723 3.662 50 30 CHEAMN COc1ccc(C=Nc2ccc3nc(C)[nH]c3c2)cc1 ZINC000103615872 567915627 /nfs/dbraw/zinc/91/56/27/567915627.db2.gz MSMWQQXIWGOISU-LICLKQGHSA-N 0 1 265.316 3.631 50 30 CHEAMN N#CC1c2ccccc2C=CN1C(=O)c1ccccc1F ZINC000000104454 567922904 /nfs/dbraw/zinc/92/29/04/567922904.db2.gz FASNABDNAHAYDM-MRXNPFEDSA-N 0 1 278.286 3.517 50 30 CHEAMN C=C(Cl)CSc1nc(C=Cc2cccs2)n[nH]1 ZINC000012752158 1127920757 /nfs/dbraw/zinc/92/07/57/1127920757.db2.gz KTDXSCVJJQABPS-SNAWJCMRSA-N 0 1 283.809 3.881 50 30 CHEAMN C=CCC[C@@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000222120042 1125287487 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N#Cc1ccc(OCc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000006566841 170214195 /nfs/dbraw/zinc/21/41/95/170214195.db2.gz DEOGCIDBTHJCPV-UHFFFAOYSA-N 0 1 283.718 3.667 50 30 CHEAMN N#Cc1ccc(CSc2nc(-c3cccs3)n[nH]2)cc1 ZINC000008230948 170326093 /nfs/dbraw/zinc/32/60/93/170326093.db2.gz XEZXHNTXNVFCGV-UHFFFAOYSA-N 0 1 298.396 3.697 50 30 CHEAMN CC(C)c1nnc(NC(=O)c2ccc(O)c(Cl)c2)s1 ZINC000024924451 171443867 /nfs/dbraw/zinc/44/38/67/171443867.db2.gz NUUQSVSSPBGFET-UHFFFAOYSA-N 0 1 297.767 3.657 50 30 CHEAMN Clc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000031904393 171657232 /nfs/dbraw/zinc/65/72/32/171657232.db2.gz VNPZBFQBRDXABT-SXGWCWSVSA-N 0 1 270.723 3.662 50 30 CHEAMN C#CC[C@H](NCc1ncc(C)c(OC)c1C)c1ccccc1 ZINC000271647487 330081705 /nfs/dbraw/zinc/08/17/05/330081705.db2.gz AOEJTWNLMGCGFP-KRWDZBQOSA-N 0 1 294.398 3.561 50 30 CHEAMN O[C@](CC#CN1CCCCC1)(c1ccccc1)C1CCCC1 ZINC000001143972 566899653 /nfs/dbraw/zinc/89/96/53/566899653.db2.gz ITIPTZXAGHWGEB-HXUWFJFHSA-N 0 1 297.442 3.901 50 30 CHEAMN C=CCN(CC=C)Cc1c[nH]nc1-c1ccc(Cl)cc1 ZINC000019722329 566925720 /nfs/dbraw/zinc/92/57/20/566925720.db2.gz QQDOKFXKZDWPFV-UHFFFAOYSA-N 0 1 287.794 3.904 50 30 CHEAMN C=CCN(CC=C)Cc1c[nH]nc1-c1ccc(C)c(C)c1 ZINC000019722615 566925984 /nfs/dbraw/zinc/92/59/84/566925984.db2.gz NQHDJSGGUTUKMD-UHFFFAOYSA-N 0 1 281.403 3.868 50 30 CHEAMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(F)cc1 ZINC000245240794 566969218 /nfs/dbraw/zinc/96/92/18/566969218.db2.gz SWRGHMCZWNHVKA-UHFFFAOYSA-N 0 1 268.295 3.538 50 30 CHEAMN N#CCC[C@@H](C#N)CN1CC[C@H](CSc2ccccc2)C1 ZINC000075964349 567028549 /nfs/dbraw/zinc/02/85/49/567028549.db2.gz VIHBOLJUFLYDEF-HOTGVXAUSA-N 0 1 299.443 3.544 50 30 CHEAMN N#Cc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000252604096 567064974 /nfs/dbraw/zinc/06/49/74/567064974.db2.gz FWICIRTZVWMIOM-UHFFFAOYSA-N 0 1 278.340 3.614 50 30 CHEAMN N#Cc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000252604096 567064977 /nfs/dbraw/zinc/06/49/77/567064977.db2.gz FWICIRTZVWMIOM-UHFFFAOYSA-N 0 1 278.340 3.614 50 30 CHEAMN C=CCNCC(=O)Nc1ccccc1Sc1ccccc1 ZINC000007715323 567067862 /nfs/dbraw/zinc/06/78/62/567067862.db2.gz JFJFXVLRBDFAFB-UHFFFAOYSA-N 0 1 298.411 3.552 50 30 CHEAMN N#CCCCSc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000042568549 567204883 /nfs/dbraw/zinc/20/48/83/567204883.db2.gz LEXFSPPBBDTFTF-UHFFFAOYSA-N 0 1 285.294 3.978 50 30 CHEAMN O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccc(Cl)cc1 ZINC000100468215 567913318 /nfs/dbraw/zinc/91/33/18/567913318.db2.gz YLNZFESKUMZQTK-OVCLIPMQSA-N 0 1 292.678 3.849 50 30 CHEAMN Cc1ccc(-c2[nH]nc3c2C(=NO)c2ccccc2-3)cc1 ZINC000100937200 567914337 /nfs/dbraw/zinc/91/43/37/567914337.db2.gz LWYLQOXGXKHIHX-JZJYNLBNSA-N 0 1 275.311 3.592 50 30 CHEAMN N#CC1c2ccccc2C=CN1C(=O)c1ccccc1F ZINC000000104452 567923068 /nfs/dbraw/zinc/92/30/68/567923068.db2.gz FASNABDNAHAYDM-INIZCTEOSA-N 0 1 278.286 3.517 50 30 CHEAMN COC(=O)C1=C(O)C(=Cc2ccc(Cl)cc2)CCCC1 ZINC000051329882 567944662 /nfs/dbraw/zinc/94/46/62/567944662.db2.gz VNINQEWYPQDJIV-IEZBTEQYSA-N 0 1 292.762 3.656 50 30 CHEAMN COc1cccc(CN[C@@H](C)c2cccc(C#N)c2)c1F ZINC000585079868 570392112 /nfs/dbraw/zinc/39/21/12/570392112.db2.gz NYASLSRCECKQQN-LBPRGKRZSA-N 0 1 284.334 3.557 50 30 CHEAMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(C)cc1 ZINC000254762231 1127157217 /nfs/dbraw/zinc/15/72/17/1127157217.db2.gz MRJCJGZEDZAIIE-UHFFFAOYSA-N 0 1 264.332 3.707 50 30 CHEAMN CCn1c2ccccc2nc1NN=Cc1ccc(OC)cc1 ZINC000254853874 1127162844 /nfs/dbraw/zinc/16/28/44/1127162844.db2.gz KLVREYPGPXOYQB-UHFFFAOYSA-N 0 1 294.358 3.511 50 30 CHEAMN CC(=NNc1cc(C)c2ccccc2n1)c1ccccn1 ZINC000255968051 1120032790 /nfs/dbraw/zinc/03/27/90/1120032790.db2.gz CVDUGZRMCGEUJY-UHFFFAOYSA-N 0 1 276.343 3.774 50 30 CHEAMN c1ccc2[nH]c(=NN=C3CCCc4ccccc43)[nH]c2c1 ZINC000005070770 1120958572 /nfs/dbraw/zinc/95/85/72/1120958572.db2.gz GATNWZZDQIZSHS-UHFFFAOYSA-N 0 1 276.343 3.715 50 30 CHEAMN Cc1ccc(O)c(C=NNc2nc3ccccc3s2)c1 ZINC000005025638 170057772 /nfs/dbraw/zinc/05/77/72/170057772.db2.gz ZVPQGRXEGRGMPC-CXUHLZMHSA-N 0 1 283.356 3.756 50 30 CHEAMN C=CCSc1nc(-c2ccc(OCCC)cc2)n[nH]1 ZINC000006492373 170206170 /nfs/dbraw/zinc/20/61/70/170206170.db2.gz PFMDTCRDAVZCOU-UHFFFAOYSA-N 0 1 275.377 3.539 50 30 CHEAMN C=CCSc1nc(=O)c2sc3ccccc3c2[nH]1 ZINC000008781814 170355640 /nfs/dbraw/zinc/35/56/40/170355640.db2.gz WQIDWIVDERFOEE-UHFFFAOYSA-N 0 1 274.370 3.828 50 30 CHEAMN Cc1ccc(-c2n[nH]c(NC(=O)C=Cc3ccco3)n2)cc1 ZINC000044459769 175177155 /nfs/dbraw/zinc/17/71/55/175177155.db2.gz LKTSVKPRCKHSPB-HJWRWDBZSA-N 0 1 294.314 3.675 50 30 CHEAMN c1[nH]c2ccccc2c1CN=Nc1nc2ccccc2o1 ZINC000055456080 518380448 /nfs/dbraw/zinc/38/04/48/518380448.db2.gz HUVARDVZCXUVNV-ZDLGFXPLSA-N 0 1 276.299 3.755 50 30 CHEAMN C=CCN(Cc1cn2ccccc2c1C#N)C1CCCC1 ZINC000084638124 566885294 /nfs/dbraw/zinc/88/52/94/566885294.db2.gz OBKQAAFHSBCBHL-UHFFFAOYSA-N 0 1 279.387 3.742 50 30 CHEAMN Fc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000252593483 567066114 /nfs/dbraw/zinc/06/61/14/567066114.db2.gz BKGJCLRGSVEPEN-UHFFFAOYSA-N 0 1 271.320 3.881 50 30 CHEAMN Fc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000252593483 567066119 /nfs/dbraw/zinc/06/61/19/567066119.db2.gz BKGJCLRGSVEPEN-UHFFFAOYSA-N 0 1 271.320 3.881 50 30 CHEAMN Cc1ccc2nc(CSc3nc(C)ccc3C#N)[nH]c2c1 ZINC000013116666 567116645 /nfs/dbraw/zinc/11/66/45/567116645.db2.gz UJMMTOFYGMTFAD-UHFFFAOYSA-N 0 1 294.383 3.739 50 30 CHEAMN CC(=O)Nc1ccc(O)c(C(=O)/C=C/c2ccc(C)cc2)c1 ZINC000032502234 567192732 /nfs/dbraw/zinc/19/27/32/567192732.db2.gz TVVCQUAOCASYMW-VQHVLOKHSA-N 0 1 295.338 3.555 50 30 CHEAMN N#CC(c1ccc(Cl)nn1)c1c(F)cccc1Cl ZINC000001397061 567837219 /nfs/dbraw/zinc/83/72/19/567837219.db2.gz WPKNFVRIDSHDLH-SSDOTTSWSA-N 0 1 282.105 3.578 50 30 CHEAMN Clc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000013659414 567866808 /nfs/dbraw/zinc/86/68/08/567866808.db2.gz VNPZBFQBRDXABT-CXUHLZMHSA-N 0 1 270.723 3.662 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2cccs2)cc1-c1ccccc1 ZINC000000107653 567931966 /nfs/dbraw/zinc/93/19/66/567931966.db2.gz PVNKULXURXGWSB-UHFFFAOYSA-N 0 1 278.336 3.642 50 30 CHEAMN C[C@@]1(C#N)CCCN(CCCCc2ccccc2)C1 ZINC000614183694 1121696172 /nfs/dbraw/zinc/69/61/72/1121696172.db2.gz BMTUFXPXHQJRKP-KRWDZBQOSA-N 0 1 256.393 3.635 50 30 CHEAMN CCn1c2ccccc2nc1[N-][NH+]=Cc1ccccc1 ZINC000004663604 260015756 /nfs/dbraw/zinc/01/57/56/260015756.db2.gz GSFRANJCEAPVAX-SFQUDFHCSA-N 0 1 264.332 3.502 50 30 CHEAMN CC(=NN=c1[nH]c2ccccc2o1)c1ccccc1 ZINC000004747147 170011026 /nfs/dbraw/zinc/01/10/26/170011026.db2.gz XJUBEKUCHDPMEX-BOPFTXTBSA-N 0 1 251.289 3.664 50 30 CHEAMN CCc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004903942 170038937 /nfs/dbraw/zinc/03/89/37/170038937.db2.gz GITOPQDBQPVBNB-ATVHPVEESA-N 0 1 283.331 3.993 50 30 CHEAMN CCN(CC)CC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000049563509 520569317 /nfs/dbraw/zinc/56/93/17/520569317.db2.gz DGGZBMFESMPPMW-UHFFFAOYSA-N 0 1 289.404 3.740 50 30 CHEAMN CC[C@H](C)N(CC#Cc1ccccc1)Cc1ccncc1 ZINC000055393503 523924410 /nfs/dbraw/zinc/92/44/10/523924410.db2.gz AUCKLNYIPMGTJB-KRWDZBQOSA-N 0 1 278.399 3.734 50 30 CHEAMN N#CC(C(=O)C1(c2ccc(F)cc2)CCC1)c1ccccn1 ZINC000049457402 526505055 /nfs/dbraw/zinc/50/50/55/526505055.db2.gz LNIDKTRIDBHBKQ-HNNXBMFYSA-N 0 1 294.329 3.519 50 30 CHEAMN C=CCOc1ccccc1CNCc1ccc(C)cc1 ZINC000006600498 566982779 /nfs/dbraw/zinc/98/27/79/566982779.db2.gz XPTHEQUNSSTRES-UHFFFAOYSA-N 0 1 267.372 3.850 50 30 CHEAMN Cc1cccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)c1 ZINC000013920231 567021900 /nfs/dbraw/zinc/02/19/00/567021900.db2.gz BLNQFEQQNDGHHW-UHFFFAOYSA-N 0 1 292.363 3.951 50 30 CHEAMN CC(C)Oc1ccc(CNCc2cccc(C#N)c2)cc1F ZINC000078602378 177359009 /nfs/dbraw/zinc/35/90/09/177359009.db2.gz MOOYWZFUADHLJP-UHFFFAOYSA-N 0 1 298.361 3.774 50 30 CHEAMN C=C(C)COc1ccccc1CN[C@@H](CC)c1ccnn1C ZINC000055324907 518622846 /nfs/dbraw/zinc/62/28/46/518622846.db2.gz FFTFLCDUFOCTCC-INIZCTEOSA-N 0 1 299.418 3.616 50 30 CHEAMN C=CCc1ccccc1OCc1nc2ccc(OC)cc2[nH]1 ZINC000033004134 527266210 /nfs/dbraw/zinc/26/62/10/527266210.db2.gz IOXDMGVELJWFLT-UHFFFAOYSA-N 0 1 294.354 3.879 50 30 CHEAMN C=CC[C@H](NCc1ccco1)c1ccc(N(C)C)cc1 ZINC000000250577 566899000 /nfs/dbraw/zinc/89/90/00/566899000.db2.gz PFLIGGWMYMSVHX-KRWDZBQOSA-N 0 1 270.376 3.753 50 30 CHEAMN N#CCC(=O)c1sc2cc(F)ccc2c1Cl ZINC000016159222 566914677 /nfs/dbraw/zinc/91/46/77/566914677.db2.gz BVLNVNVVZGCJRO-UHFFFAOYSA-N 0 1 253.685 3.790 50 30 CHEAMN C=CCN1Cc2cc(OC)c(OC)cc2C2(CCCC2)C1 ZINC000000290091 566975557 /nfs/dbraw/zinc/97/55/57/566975557.db2.gz AKGPIGSASWERTH-UHFFFAOYSA-N 0 1 287.403 3.517 50 30 biogenic CHEAMN CCN(CC)c1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000031829235 567182753 /nfs/dbraw/zinc/18/27/53/567182753.db2.gz AMMCMHHZEFUZMX-YBEGLDIGSA-N 0 1 288.420 3.744 50 30 CHEAMN C=CCOc1ccc(CNCc2cccnc2)cc1Cl ZINC000066969664 567195030 /nfs/dbraw/zinc/19/50/30/567195030.db2.gz AMMSLWIVDXMXJB-UHFFFAOYSA-N 0 1 288.778 3.590 50 30 CHEAMN C[C@]1(c2ccccc2)OC(=O)C(C#N)C12CCCCC2 ZINC000000289525 567823938 /nfs/dbraw/zinc/82/39/38/567823938.db2.gz IBWRSXPLRFQYDT-GDBMZVCRSA-N 0 1 269.344 3.549 50 30 CHEAMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1ccccc1 ZINC000001242839 567836481 /nfs/dbraw/zinc/83/64/81/567836481.db2.gz GVAFEYZTHREACJ-LFIBNONCSA-N 0 1 286.404 3.871 50 30 CHEAMN CCc1ccc(C=Nn2c(=S)[nH]nc2-c2ccco2)cc1 ZINC000001258199 567836892 /nfs/dbraw/zinc/83/68/92/567836892.db2.gz JMIFWPRSBKDXHO-MHWRWJLKSA-N 0 1 298.371 3.645 50 30 CHEAMN Cc1[nH]c2ccccc2c1CN=Nc1ccc([N+](=O)[O-])cc1 ZINC000004099293 567855065 /nfs/dbraw/zinc/85/50/65/567855065.db2.gz RBKVBYNUCKZGOJ-LICLKQGHSA-N 0 1 294.314 3.831 50 30 CHEAMN Cc1cccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1 ZINC000017180690 567875373 /nfs/dbraw/zinc/87/53/73/567875373.db2.gz FGAVFMDVTVQQLO-GZTJUZNOSA-N 0 1 294.383 3.798 50 30 CHEAMN COc1ccc(C)cc1[C@H](C)NCc1cccc(C#N)c1 ZINC000011094990 567886437 /nfs/dbraw/zinc/88/64/37/567886437.db2.gz WTKADXCACWQXHJ-AWEZNQCLSA-N 0 1 280.371 3.726 50 30 CHEAMN Cc1ccc(-c2ccc(C=Nc3nnc[nH]3)o2)cc1Cl ZINC000018191728 567940347 /nfs/dbraw/zinc/94/03/47/567940347.db2.gz JIAITZIAVOMCNL-FRKPEAEDSA-N 0 1 286.722 3.777 50 30 CHEAMN Cc1n[nH]c2c1[C@@H](C)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000018197827 567940382 /nfs/dbraw/zinc/94/03/82/567940382.db2.gz NQFWDQMXEDUHLS-PSASIEDQSA-N 0 1 299.399 3.709 50 30 CHEAMN O=C(C1CCCC(=Cc2ccc(O)cc2)C1=O)C(F)(F)F ZINC000101735005 567941267 /nfs/dbraw/zinc/94/12/67/567941267.db2.gz WJMPXEAGGXTQMC-FUPPWZCUSA-N 0 1 298.260 3.903 50 30 CHEAMN O=C(C1CCCC(=Cc2ccc(O)cc2)C1=O)C(F)(F)F ZINC000101735008 567941407 /nfs/dbraw/zinc/94/14/07/567941407.db2.gz WJMPXEAGGXTQMC-SHQVAAIUSA-N 0 1 298.260 3.903 50 30 CHEAMN Cc1cc(Cl)cc(C(=O)C(C#N)c2nc(C)cc(C)n2)c1 ZINC000121488143 570347598 /nfs/dbraw/zinc/34/75/98/570347598.db2.gz VCQPVIKQJYZNLE-AWEZNQCLSA-N 0 1 299.761 3.545 50 30 CHEAMN Cc1cc(Cl)cc(C(=O)[C@H](C#N)c2nc(C)cc(C)n2)c1 ZINC000121488143 570347604 /nfs/dbraw/zinc/34/76/04/570347604.db2.gz VCQPVIKQJYZNLE-AWEZNQCLSA-N 0 1 299.761 3.545 50 30 CHEAMN COc1ccccc1[C@H](C)N(C)Cc1ccc(C#N)cc1 ZINC000026332615 570348812 /nfs/dbraw/zinc/34/88/12/570348812.db2.gz ZBDOCGIRHOCLNG-AWEZNQCLSA-N 0 1 280.371 3.760 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2ccccc2)cc1-c1cccs1 ZINC000000157406 570386829 /nfs/dbraw/zinc/38/68/29/570386829.db2.gz BXXROIDYNDJFMR-UHFFFAOYSA-N 0 1 278.336 3.642 50 30 CHEAMN Cc1sc2[nH]cnc(=NN=Cc3cccs3)c2c1C ZINC000004866177 170032627 /nfs/dbraw/zinc/03/26/27/170032627.db2.gz ASKASIPSPQHLCS-OMCISZLKSA-N 0 1 288.401 3.816 50 30 CHEAMN O[C@@](C#CCN1CCCCC1)(c1ccccc1)C1CCCC1 ZINC000038880635 174158817 /nfs/dbraw/zinc/15/88/17/174158817.db2.gz WORSCAWCTJLXQL-FQEVSTJZSA-N 0 1 297.442 3.554 50 30 CHEAMN C=CCN(Cc1cccnc1)Cc1ccccc1C ZINC000055253581 518788613 /nfs/dbraw/zinc/78/86/13/518788613.db2.gz SVKRWRABEJYVJR-UHFFFAOYSA-N 0 1 252.361 3.578 50 30 CHEAMN C=CCS[C@@H](C)c1n[nH]c(CCc2ccccc2)n1 ZINC000067675299 519077618 /nfs/dbraw/zinc/07/76/18/519077618.db2.gz YXQOSDIMTYAYRK-LBPRGKRZSA-N 0 1 273.405 3.570 50 30 CHEAMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1cccc(C)c1 ZINC000036098676 566993057 /nfs/dbraw/zinc/99/30/57/566993057.db2.gz VVCNENIYHQLLAJ-SFHVURJKSA-N 0 1 299.414 3.917 50 30 CHEAMN C(=NNc1nc2ccccc2s1)c1c[nH]c2ccccc12 ZINC000003909721 567854635 /nfs/dbraw/zinc/85/46/35/567854635.db2.gz XJFLTNDKFGTCIO-VCHYOVAHSA-N 0 1 292.367 3.646 50 30 CHEAMN C(=[NH+][N-]c1nc2ccccc2s1)c1c[nH]c2ccccc12 ZINC000003909721 567854636 /nfs/dbraw/zinc/85/46/36/567854636.db2.gz XJFLTNDKFGTCIO-VCHYOVAHSA-N 0 1 292.367 3.646 50 30 CHEAMN C=CCC[C@H](O)CN(Cc1ccsc1)Cc1ccco1 ZINC000036099323 567894062 /nfs/dbraw/zinc/89/40/62/567894062.db2.gz AFFLGSYDRHMSLA-HNNXBMFYSA-N 0 1 291.416 3.670 50 30 CHEAMN COC(=O)C1=C(O)C(=Cc2ccc(Cl)cc2)CCCC1 ZINC000051329884 567944752 /nfs/dbraw/zinc/94/47/52/567944752.db2.gz VNINQEWYPQDJIV-WONIAPNHSA-N 0 1 292.762 3.656 50 30 CHEAMN O=C(CCc1cnc[nH]1)NC[C@@H]1C[C@H]1C1CCCCC1 ZINC000329356333 570269155 /nfs/dbraw/zinc/26/91/55/570269155.db2.gz WEHGGVJEPKXKKI-ZFWWWQNUSA-N 0 1 275.396 3.515 50 30 CHEAMN Cc1cc(Cl)cc(C(=O)C(C#N)c2nc(C)cc(C)n2)c1 ZINC000121487987 570347683 /nfs/dbraw/zinc/34/76/83/570347683.db2.gz VCQPVIKQJYZNLE-CQSZACIVSA-N 0 1 299.761 3.545 50 30 CHEAMN Cc1cc(Cl)cc(C(=O)[C@@H](C#N)c2nc(C)cc(C)n2)c1 ZINC000121487987 570347685 /nfs/dbraw/zinc/34/76/85/570347685.db2.gz VCQPVIKQJYZNLE-CQSZACIVSA-N 0 1 299.761 3.545 50 30 CHEAMN COc1cc(OC)c(NC2=NCCCCC2)cc1Cl ZINC000002659892 1125663893 /nfs/dbraw/zinc/66/38/93/1125663893.db2.gz MDBGRBWXHQMONN-UHFFFAOYSA-N 0 1 282.771 3.551 50 30 CHEAMN N#CC1CCN(Cc2cccc(OC3CCCC3)c2)CC1 ZINC000123681742 187104356 /nfs/dbraw/zinc/10/43/56/187104356.db2.gz WEEABHBCTLDWHP-UHFFFAOYSA-N 0 1 284.403 3.744 50 30 CHEAMN CC(=NNc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12 ZINC000004990479 170050631 /nfs/dbraw/zinc/05/06/31/170050631.db2.gz MACAZAICUYXHTF-WQRHYEAKSA-N 0 1 294.314 3.912 50 30 CHEAMN C=CCOc1ccccc1CNCc1cccs1 ZINC000002178125 566903630 /nfs/dbraw/zinc/90/36/30/566903630.db2.gz NEXDDFKCLVCPAD-UHFFFAOYSA-N 0 1 259.374 3.603 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2ccc(Cl)cc2)cc1C(F)(F)F ZINC000004023432 567185808 /nfs/dbraw/zinc/18/58/08/567185808.db2.gz GCYUFUYBMMTSDV-UHFFFAOYSA-N 0 1 298.651 3.998 50 30 CHEAMN Cc1cc(Nc2ccncc2)n2c3ccccc3nc2c1C#N ZINC000000183188 570387166 /nfs/dbraw/zinc/38/71/66/570387166.db2.gz NHTOJTJRVNQTPN-UHFFFAOYSA-N 0 1 299.337 3.806 50 30 CHEAMN Clc1cccc(C=NNc2nc3ccccc3o2)c1 ZINC000254611108 1129702671 /nfs/dbraw/zinc/70/26/71/1129702671.db2.gz QWNWXUSSUITHDG-UHFFFAOYSA-N 0 1 271.707 3.927 50 30 CHEAMN Cc1ccc(C=NNc2c(Cl)cncc2Cl)o1 ZINC000004738397 170008488 /nfs/dbraw/zinc/00/84/88/170008488.db2.gz IQWQWOQTOLZEGK-SYZQJQIISA-N 0 1 270.119 3.736 50 30 CHEAMN COc1ccccc1C=NNc1nc2ccccc2s1 ZINC000005024205 170057128 /nfs/dbraw/zinc/05/71/28/170057128.db2.gz UIMGGMPJDONFBG-MHWRWJLKSA-N 0 1 283.356 3.751 50 30 CHEAMN CCc1n[nH]c(=S)n1N=Cc1cccc2ccccc12 ZINC000006519868 170208840 /nfs/dbraw/zinc/20/88/40/170208840.db2.gz WKQZZWCJNCETGI-MHWRWJLKSA-N 0 1 282.372 3.538 50 30 CHEAMN CN=C(Nc1ccnn1C1CCCCC1)c1ccccc1 ZINC000006880594 170252120 /nfs/dbraw/zinc/25/21/20/170252120.db2.gz DDEFWOAHFKOQAQ-UHFFFAOYSA-N 0 1 282.391 3.877 50 30 CHEAMN CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(=O)[nH]1 ZINC000007995210 170312610 /nfs/dbraw/zinc/31/26/10/170312610.db2.gz PGBIDGBOMNRAIF-UHFFFAOYSA-N 0 1 299.399 3.740 50 30 CHEAMN COc1ccc(C/N=C/c2ccc3[nH]ccc3c2)cc1 ZINC000019894220 170910100 /nfs/dbraw/zinc/91/01/00/170910100.db2.gz NZTKYHFFGFBDCJ-LDADJPATSA-N 0 1 264.328 3.796 50 30 CHEAMN C=C(C)COc1ccccc1CN[C@H](CC)c1ccnn1C ZINC000055324908 518623853 /nfs/dbraw/zinc/62/38/53/518623853.db2.gz FFTFLCDUFOCTCC-MRXNPFEDSA-N 0 1 299.418 3.616 50 30 CHEAMN C=CCN(Cc1ccccn1)Cc1ccccc1C ZINC000055325195 518788010 /nfs/dbraw/zinc/78/80/10/518788010.db2.gz GZMVNRCUVQDWBL-UHFFFAOYSA-N 0 1 252.361 3.578 50 30 CHEAMN C=CCN(Cc1ccc(C#N)cc1)Cc1cccc(OC)c1 ZINC000055134265 566868485 /nfs/dbraw/zinc/86/84/85/566868485.db2.gz QBOOQRYCHAEYTQ-UHFFFAOYSA-N 0 1 292.382 3.755 50 30 CHEAMN CC[C@@H](NCc1cccc(C#N)c1)c1ccccc1OC ZINC000030904827 567174227 /nfs/dbraw/zinc/17/42/27/567174227.db2.gz WFVDCTNCKJVQKP-QGZVFWFLSA-N 0 1 280.371 3.808 50 30 CHEAMN COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(O)c1 ZINC000004279052 567192668 /nfs/dbraw/zinc/19/26/68/567192668.db2.gz ODHIKTBXCYVAFQ-RMKNXTFCSA-N 0 1 288.730 3.950 50 30 CHEAMN C[C@@H](NCc1cccc(C#N)c1)c1ccc(F)c(F)c1 ZINC000011036074 567884120 /nfs/dbraw/zinc/88/41/20/567884120.db2.gz CMNKYMDBWGCEBU-LLVKDONJSA-N 0 1 272.298 3.687 50 30 CHEAMN Cc1ccc(/C=C/C(=O)c2ccccc2O)c(C)c1 ZINC000072333011 567895642 /nfs/dbraw/zinc/89/56/42/567895642.db2.gz ZAWHOSMZJDPEOK-MDZDMXLPSA-N 0 1 252.313 3.905 50 30 CHEAMN CCc1cnccc1[C@H](C)NCc1ccc(F)c(C#N)c1 ZINC000361134881 567902723 /nfs/dbraw/zinc/90/27/23/567902723.db2.gz JASDSKHLYBWNSH-LBPRGKRZSA-N 0 1 283.350 3.506 50 30 CHEAMN CS[C@@H]1CCCCN(CC#Cc2ccccc2Cl)C1 ZINC000441236090 1127648254 /nfs/dbraw/zinc/64/82/54/1127648254.db2.gz POAHAECSHOJEPD-OAHLLOKOSA-N 0 1 293.863 3.909 50 30 CHEAMN C=C(C)CSc1nc(C=Cc2ccccc2)n[nH]1 ZINC000012736092 1127918591 /nfs/dbraw/zinc/91/85/91/1127918591.db2.gz CAPOUAWUOSMOMX-CMDGGOBGSA-N 0 1 257.362 3.643 50 30 CHEAMN Cc1ccc(C)c(C=[NH+][N-]c2nc3ccccc3[nH]2)c1 ZINC000254617934 1129703255 /nfs/dbraw/zinc/70/32/55/1129703255.db2.gz DVACIKKUQUWKQB-UHFFFAOYSA-N 0 1 264.332 3.626 50 30 CHEAMN C=C(C)CSc1nc(C=Cc2ccccc2)n[nH]1 ZINC000096983434 185146359 /nfs/dbraw/zinc/14/63/59/185146359.db2.gz CAPOUAWUOSMOMX-HJWRWDBZSA-N 0 1 257.362 3.643 50 30 CHEAMN C=CC[C@]1(C(=O)[O-])CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000091595511 180201083 /nfs/dbraw/zinc/20/10/83/180201083.db2.gz DHRDWIKGXZEUFR-INIZCTEOSA-N 0 1 293.794 3.583 50 30 CHEAMN C=CC[C@]1(CO)CCCN(Cc2ccc(F)cc2Cl)C1 ZINC000091665014 180220877 /nfs/dbraw/zinc/22/08/77/180220877.db2.gz DCKJLSRDJFLEMJ-INIZCTEOSA-N 0 1 297.801 3.630 50 30 CHEAMN C(=NN=c1[nH]c2ccccc2[nH]1)c1ccnc2ccccc12 ZINC000005456754 170101002 /nfs/dbraw/zinc/10/10/02/170101002.db2.gz ZBTBGVWZZYBOMV-YBFXNURJSA-N 0 1 287.326 3.557 50 30 CHEAMN O=[N+]([O-])c1ccc(N=NCc2ccco2)c(C(F)(F)F)c1 ZINC000005945203 170160601 /nfs/dbraw/zinc/16/06/01/170160601.db2.gz MGWKRBNWVAZVSN-FRKPEAEDSA-N 0 1 299.208 3.653 50 30 CHEAMN Cc1ccc(-c2nc(-c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000008762155 170354895 /nfs/dbraw/zinc/35/48/95/170354895.db2.gz JHDFNPWGICFHQU-UHFFFAOYSA-N 0 1 287.322 3.696 50 30 CHEAMN COc1ccc(C)cc1CN(C)Cc1ccc(C#N)cc1 ZINC000009112911 170364031 /nfs/dbraw/zinc/36/40/31/170364031.db2.gz NIMDOYRNUYTMRH-UHFFFAOYSA-N 0 1 280.371 3.507 50 30 CHEAMN N#Cc1cccc(CSc2nc(C3CCCC3)n[nH]2)c1 ZINC000021807663 171328245 /nfs/dbraw/zinc/32/82/45/171328245.db2.gz FXFFXAQWXNTTQM-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN N#Cc1cccc(CSc2n[nH]c(C3CCCC3)n2)c1 ZINC000021807663 171328247 /nfs/dbraw/zinc/32/82/47/171328247.db2.gz FXFFXAQWXNTTQM-UHFFFAOYSA-N 0 1 284.388 3.626 50 30 CHEAMN COc1ccc(C=Nc2ccc3nc(C)[nH]c3c2)cc1 ZINC000252461474 567052366 /nfs/dbraw/zinc/05/23/66/567052366.db2.gz MSMWQQXIWGOISU-UHFFFAOYSA-N 0 1 265.316 3.631 50 30 CHEAMN COc1ccc(Sc2ccccc2C=NO)cc1OC ZINC000252601718 567066309 /nfs/dbraw/zinc/06/63/09/567066309.db2.gz FBWBSPYDLPTPQT-UHFFFAOYSA-N 0 1 289.356 3.663 50 30 CHEAMN Cc1ccc(-c2nc3ccc(C#N)cc3[nH]2)n1-c1cccnc1 ZINC000055341972 567101771 /nfs/dbraw/zinc/10/17/71/567101771.db2.gz MUHACEMLYAQJQF-UHFFFAOYSA-N 0 1 299.337 3.596 50 30 CHEAMN CC(=O)Nc1ccc(C(=O)/C=C/c2cccc(C)c2)c(O)c1 ZINC000032502231 567192008 /nfs/dbraw/zinc/19/20/08/567192008.db2.gz ORYHLJZYMNGUFT-RMKNXTFCSA-N 0 1 295.338 3.555 50 30 CHEAMN N#CC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1 ZINC000000036615 567816754 /nfs/dbraw/zinc/81/67/54/567816754.db2.gz AYYPQRMTCMCFSL-UHFFFAOYSA-N 0 1 291.398 3.657 50 30 in-vitro CHEAMN O=[N+]([O-])c1ccccc1NN=Cc1ccccc1Cl ZINC000004014812 567854503 /nfs/dbraw/zinc/85/45/03/567854503.db2.gz VMYPXLBUMROAIU-OQLLNIDSSA-N 0 1 275.695 3.694 50 30 CHEAMN CCCc1n[nH]c2c1/C(=N\O)C[C@H](C[C@@H](C)SCC)C2 ZINC000104423909 567888833 /nfs/dbraw/zinc/88/88/33/567888833.db2.gz BUXDUGLGKALBHG-XRIVAGQSSA-N 0 1 295.452 3.635 50 30 CHEAMN CCCCCCCCCCC[C@H]1CC(=O)NC(=O)C1C#N ZINC000100721576 567913722 /nfs/dbraw/zinc/91/37/22/567913722.db2.gz GOWVTRFLZJNOFW-GJZGRUSLSA-N 0 1 292.423 3.710 50 30 CHEAMN Cc1n[nH]c2c1[C@H](C)C1=C(C[C@@H](c3cccs3)CC1=O)N2 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185133990 /nfs/dbraw/zinc/13/39/90/185133990.db2.gz OMGJIFWDRMZOOB-WAYWQWQTSA-N 0 1 263.391 3.705 50 30 CHEAMN Cc1nc(-c2ccccc2)nc(NN=Cc2ccco2)c1C ZINC000004947159 170044165 /nfs/dbraw/zinc/04/41/65/170044165.db2.gz OEUNAHCSDHOGQZ-WOJGMQOQSA-N 0 1 292.342 3.799 50 30 CHEAMN CCc1ccc(C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000006493554 170206488 /nfs/dbraw/zinc/20/64/88/170206488.db2.gz ZADCQPBBKFTLNE-UHFFFAOYSA-N 0 1 278.307 3.597 50 30 CHEAMN N#Cc1ccc([C@@H]2NCc3ccccc3-n3cccc32)cc1 ZINC000020518334 171232985 /nfs/dbraw/zinc/23/29/85/171232985.db2.gz RUXQESSVXBCZIT-IBGZPJMESA-N 0 1 285.350 3.542 50 30 CHEAMN C[C@@H](NCc1cccc(F)c1F)c1ccc(C#N)cc1 ZINC000037749498 260115947 /nfs/dbraw/zinc/11/59/47/260115947.db2.gz VRKMOBDJAUOWPB-LLVKDONJSA-N 0 1 272.298 3.687 50 30 CHEAMN C[C@H](NCc1cccc(F)c1F)c1ccc(C#N)cc1 ZINC000037749497 260115950 /nfs/dbraw/zinc/11/59/50/260115950.db2.gz VRKMOBDJAUOWPB-NSHDSACASA-N 0 1 272.298 3.687 50 30 CHEAMN C=C(C)COc1cccc(CN[C@H](CC)c2ccnn2C)c1 ZINC000055154012 518619319 /nfs/dbraw/zinc/61/93/19/518619319.db2.gz GNPORBSWLVVQJI-QGZVFWFLSA-N 0 1 299.418 3.616 50 30 CHEAMN CCCCCCCCCc1c(O)nc(SC)[nH]c1=O ZINC000008385505 520031754 /nfs/dbraw/zinc/03/17/54/520031754.db2.gz HCOAAEXGEXXDLJ-UHFFFAOYSA-N 0 1 284.425 3.903 50 30 CHEAMN O=C(/C=C/c1ccccc1F)c1cc(F)ccc1O ZINC000004279014 567193137 /nfs/dbraw/zinc/19/31/37/567193137.db2.gz BKQXXTLXYQNJIO-FNORWQNLSA-N 0 1 260.239 3.567 50 30 CHEAMN N#Cc1c2c(sc1/N=C/N1CCCCC1)CCCC2 ZINC000000227175 567822398 /nfs/dbraw/zinc/82/23/98/567822398.db2.gz KQIJSTMZLAWNOG-GZTJUZNOSA-N 0 1 273.405 3.644 50 30 CHEAMN O=C(/C=C/c1ccc(F)c(F)c1)c1ccccc1O ZINC000060052085 567896849 /nfs/dbraw/zinc/89/68/49/567896849.db2.gz TUXXLLJAIKMZJR-SOFGYWHQSA-N 0 1 260.239 3.567 50 30 CHEAMN CCCCCC(=O)C(C#N)C(=O)Nc1ccccc1Cl ZINC000102983991 567942437 /nfs/dbraw/zinc/94/24/37/567942437.db2.gz WQQGUDIFXACZID-NSHDSACASA-N 0 1 292.766 3.568 50 30 CHEAMN CC(=NNc1nc2ccccc2s1)c1ccc(O)cc1 ZINC000004474898 570221916 /nfs/dbraw/zinc/22/19/16/570221916.db2.gz MSOOMDMMNLZNFZ-LICLKQGHSA-N 0 1 283.356 3.838 50 30 CHEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(O)cc1 ZINC000004474898 570221917 /nfs/dbraw/zinc/22/19/17/570221917.db2.gz MSOOMDMMNLZNFZ-LICLKQGHSA-N 0 1 283.356 3.838 50 30 CHEAMN C(=N/Cc1ccccc1)\c1ccc(OC2CSC2)cc1 ZINC000000440158 570271284 /nfs/dbraw/zinc/27/12/84/570271284.db2.gz QYLVZKKNIGOCAG-WOJGMQOQSA-N 0 1 283.396 3.800 50 30 CHEAMN CCCCN(Cc1ccccc1)Cc1cc(C#N)ccn1 ZINC000299766445 570387827 /nfs/dbraw/zinc/38/78/27/570387827.db2.gz DENMEEBEYCHOCS-UHFFFAOYSA-N 0 1 279.387 3.756 50 30 CHEAMN COc1ccccc1C=NNc1nc2ccccc2s1 ZINC000017299281 1123234541 /nfs/dbraw/zinc/23/45/41/1123234541.db2.gz UIMGGMPJDONFBG-UHFFFAOYSA-N 0 1 283.356 3.751 50 30 CHEAMN CC(=Cc1coc2ccccc12)c1nc(C)c(C#N)c(=O)[nH]1 ZINC000253536094 1129638855 /nfs/dbraw/zinc/63/88/55/1129638855.db2.gz AKZDTXKTINHYKI-YFHOEESVSA-N 0 1 291.310 3.669 50 30 CHEAMN CC(=NNc1nc2ccccc2s1)c1cccnc1 ZINC000254405801 1129693042 /nfs/dbraw/zinc/69/30/42/1129693042.db2.gz JWMMGEBFIYWTGX-UHFFFAOYSA-N 0 1 268.345 3.527 50 30 CHEAMN Cc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000001455423 169706808 /nfs/dbraw/zinc/70/68/08/169706808.db2.gz DYVNDNGSWTXBSD-GZTJUZNOSA-N 0 1 294.383 3.798 50 30 CHEAMN C#CC[C@@H](NCc1ccc(F)c(C#N)c1)c1ccccc1 ZINC000239762586 131079712 /nfs/dbraw/zinc/07/97/12/131079712.db2.gz CMHUWBXUKJQHPT-GOSISDBHSA-N 0 1 278.330 3.552 50 30 CHEAMN Fc1cccc(CN=Nc2ccc3ccccc3n2)c1 ZINC000004703518 170001719 /nfs/dbraw/zinc/00/17/19/170001719.db2.gz OXOWRQJOJPMAHC-WOJGMQOQSA-N 0 1 265.291 3.820 50 30 CHEAMN Cc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000005277268 170082072 /nfs/dbraw/zinc/08/20/72/170082072.db2.gz QVQLMISDLIDBFU-FOWTUZBSSA-N 0 1 269.304 3.739 50 30 CHEAMN Cc1[nH]c2ccccc2c(=O)c1C(=O)C=Cc1ccccc1 ZINC000009046080 170362093 /nfs/dbraw/zinc/36/20/93/170362093.db2.gz GLMXCYNQAMJMGO-VAWYXSNFSA-N 0 1 289.334 3.733 50 30 biogenic CHEAMN CCN(/C=N/c1sc2c(c1C#N)CCCC2)CC ZINC000013387917 170547604 /nfs/dbraw/zinc/54/76/04/170547604.db2.gz UYXCKQDXQWRYTN-MHWRWJLKSA-N 0 1 261.394 3.500 50 30 CHEAMN Cc1cc(C)c2c(c1)[C@H](NCc1cccc(C#N)c1)CCO2 ZINC000071851003 176276587 /nfs/dbraw/zinc/27/65/87/176276587.db2.gz FXPFMLJRVYNEOX-GOSISDBHSA-N 0 1 292.382 3.789 50 30 CHEAMN C=CCN(Cc1sc(C)nc1C)Cc1ccccc1 ZINC000072296395 176363545 /nfs/dbraw/zinc/36/35/45/176363545.db2.gz VFCRECFFJHDDHS-UHFFFAOYSA-N 0 1 272.417 3.948 50 30 CHEAMN Cc1ccc(C(=N)NOC(=O)CCC2CCCCC2)cc1 ZINC000004845350 260016443 /nfs/dbraw/zinc/01/64/43/260016443.db2.gz OLJGWJHVBVJQDB-UHFFFAOYSA-N 0 1 288.391 3.519 50 30 CHEAMN O=C(Nc1nc(C2CCC2)n[nH]1)c1ccc2c(c1)CCC=C2 ZINC000329113044 534333334 /nfs/dbraw/zinc/33/33/34/534333334.db2.gz RREVCHFOJXGRGG-UHFFFAOYSA-N 0 1 294.358 3.668 50 30 CHEAMN O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc2c(c1)CCC=C2 ZINC000329113044 534333339 /nfs/dbraw/zinc/33/33/39/534333339.db2.gz RREVCHFOJXGRGG-UHFFFAOYSA-N 0 1 294.358 3.668 50 30 CHEAMN C=C(C)[C@H]1CC=C(CN2CCN(c3ccccn3)CC2)CC1 ZINC000004988362 534340644 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566910304 /nfs/dbraw/zinc/91/03/04/566910304.db2.gz IAYTWVSRQOXVQK-UHFFFAOYSA-N 0 1 283.419 3.988 50 30 CHEAMN C=CCC[C@@H](O)CN(Cc1ccsc1)Cc1ccco1 ZINC000036099325 566994155 /nfs/dbraw/zinc/99/41/55/566994155.db2.gz AFFLGSYDRHMSLA-OAHLLOKOSA-N 0 1 291.416 3.670 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2ccccc2Cl)cc1C(F)(F)F ZINC000004023430 567184049 /nfs/dbraw/zinc/18/40/49/567184049.db2.gz MLBPAQJYELTHHW-UHFFFAOYSA-N 0 1 298.651 3.998 50 30 CHEAMN Fc1ccccc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000004181482 567189321 /nfs/dbraw/zinc/18/93/21/567189321.db2.gz PKDURMJSJSXSSW-FBCYGCLPSA-N 0 1 283.228 3.686 50 30 CHEAMN N#CCC[C@H](C#N)CN1CCC[C@H](c2ccc(F)cc2)CC1 ZINC000378500885 567197693 /nfs/dbraw/zinc/19/76/93/567197693.db2.gz YKANLMUMBYJQEZ-CVEARBPZSA-N 0 1 299.393 3.839 50 30 CHEAMN Cc1n[nH]c(C)c1N=Nc1cc(Cl)cc(Cl)c1 ZINC000000166183 567820950 /nfs/dbraw/zinc/82/09/50/567820950.db2.gz LJRJMTADSIMOLV-UHFFFAOYSA-N 0 1 269.135 3.612 50 30 CHEAMN C=C1C(=O)c2ccccc2C(O)=C1SC(C)(C)C ZINC000000367507 567827240 /nfs/dbraw/zinc/82/72/40/567827240.db2.gz ZWKJIPATARJRIF-UHFFFAOYSA-N 0 1 260.358 3.871 50 30 CHEAMN CCCCCCCc1c(O)c2ccccc2[nH]c1=O ZINC000002027857 567844156 /nfs/dbraw/zinc/84/41/56/567844156.db2.gz NPJSBHRVMHKFAJ-UHFFFAOYSA-N 0 1 259.349 3.747 50 30 CHEAMN CCN(CC)c1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000023402668 567881925 /nfs/dbraw/zinc/88/19/25/567881925.db2.gz AMMCMHHZEFUZMX-MHWRWJLKSA-N 0 1 288.420 3.744 50 30 CHEAMN Cc1cc(NC=CC(=O)c2cccc3ccccc32)no1 ZINC000004957224 567927996 /nfs/dbraw/zinc/92/79/96/567927996.db2.gz KHENTWXEMKCWEW-MDZDMXLPSA-N 0 1 278.311 3.945 50 30 CHEAMN Cc1n[nH]c2c1[C@@H](C)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018197830 567940638 /nfs/dbraw/zinc/94/06/38/567940638.db2.gz NQFWDQMXEDUHLS-SCZZXKLOSA-N 0 1 299.399 3.709 50 30 CHEAMN ON=Cc1ccccc1OCc1ccccc1Cl ZINC000252638697 1133226230 /nfs/dbraw/zinc/22/62/30/1133226230.db2.gz YEMBTGSCXXONLN-UHFFFAOYSA-N 0 1 261.708 3.727 50 30 CHEAMN COc1ccc(C(C)=NN=c2[nH]c3ccccc3o2)cc1 ZINC000004747148 170011198 /nfs/dbraw/zinc/01/11/98/170011198.db2.gz ZTBYZRSEUYERRP-WQRHYEAKSA-N 0 1 281.315 3.673 50 30 CHEAMN C(=NNc1nc2ccccc2[nH]1)c1cccc2cccnc12 ZINC000005457358 170100788 /nfs/dbraw/zinc/10/07/88/170100788.db2.gz LDZZALGJYHLYFN-YBFXNURJSA-N 0 1 287.326 3.557 50 30 CHEAMN COc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1 ZINC000008131836 170319957 /nfs/dbraw/zinc/31/99/57/170319957.db2.gz RZVWDGHFZPYRHY-UHFFFAOYSA-N 0 1 295.367 3.735 50 30 CHEAMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000001301128 326794226 /nfs/dbraw/zinc/79/42/26/326794226.db2.gz PCTAYKUKFPGSOI-GZTJUZNOSA-N 0 1 294.383 3.798 50 30 CHEAMN CCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000012588309 566915651 /nfs/dbraw/zinc/91/56/51/566915651.db2.gz GQDGOHVEZIYAJL-BMRADRMJSA-N 0 1 269.304 3.821 50 30 CHEAMN N#CCC[C@H](C#N)CN1CC[C@@H](CSc2ccccc2)C1 ZINC000195531527 567069842 /nfs/dbraw/zinc/06/98/42/567069842.db2.gz VIHBOLJUFLYDEF-HZPDHXFCSA-N 0 1 299.443 3.544 50 30 CHEAMN N#Cc1c(=O)[nH]c2c(c1-c1ccccc1)CCc1ccccc1-2 ZINC000000159949 567102380 /nfs/dbraw/zinc/10/23/80/567102380.db2.gz PVQDXCMMWZBOBY-UHFFFAOYSA-N 0 1 298.345 3.679 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2cccc(Cl)c2)cc1C(F)(F)F ZINC000004023431 567184280 /nfs/dbraw/zinc/18/42/80/567184280.db2.gz YMKDZXQLWARBNI-UHFFFAOYSA-N 0 1 298.651 3.998 50 30 CHEAMN CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1 ZINC000032502226 567191428 /nfs/dbraw/zinc/19/14/28/567191428.db2.gz BEZLYWMALZYLFE-JXMROGBWSA-N 0 1 295.338 3.555 50 30 CHEAMN Cc1cccc(N2CCC(N3CCC[C@@](C)(C#N)C3)CC2)c1 ZINC000670468932 567195049 /nfs/dbraw/zinc/19/50/49/567195049.db2.gz RYOHJPUVNPHJMM-IBGZPJMESA-N 0 1 297.446 3.590 50 30 CHEAMN C[C@@]1(c2ccccc2)OC(=O)C(C#N)C12CCCCC2 ZINC000000289524 567824098 /nfs/dbraw/zinc/82/40/98/567824098.db2.gz IBWRSXPLRFQYDT-HOCLYGCPSA-N 0 1 269.344 3.549 50 30 CHEAMN CSC(CC(=O)c1ccco1)=C(C)C(=O)c1ccco1 ZINC000000344284 567825917 /nfs/dbraw/zinc/82/59/17/567825917.db2.gz CGSPMRHKGSMVIM-ADVUTCEVSA-N 0 1 290.340 3.821 50 30 CHEAMN N#Cc1ccc(F)c(C[N@H+]2CC[C@@H](c3ccccc3)C2)c1 ZINC000050266862 567925744 /nfs/dbraw/zinc/92/57/44/567925744.db2.gz NIPBBVSQXMDQTE-MRXNPFEDSA-N 0 1 280.346 3.687 50 30 CHEAMN O=C1CC(=Nc2nc[nH]n2)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000104150589 567943529 /nfs/dbraw/zinc/94/35/29/567943529.db2.gz GDRFAWIGPPWIBX-RTEFUZQYSA-N 0 1 288.738 3.550 50 30 CHEAMN COc1ccc(F)cc1[C@@H](C)NCc1cccc(C#N)c1 ZINC000037089796 570362549 /nfs/dbraw/zinc/36/25/49/570362549.db2.gz IIAZBWGDMBJAHD-GFCCVEGCSA-N 0 1 284.334 3.557 50 30 CHEAMN C=CCCSc1nc(Cc2ccccc2)c(C)[nH]1 ZINC000170635122 570370049 /nfs/dbraw/zinc/37/00/49/570370049.db2.gz UOEHEPFDPNOPPZ-UHFFFAOYSA-N 0 1 258.390 3.977 50 30 CHEAMN Cc1cc(N=Cc2sc3ccccc3c2O)no1 ZINC000252612698 570376218 /nfs/dbraw/zinc/37/62/18/570376218.db2.gz IUUDMCPJAGJFRM-UHFFFAOYSA-N 0 1 258.302 3.654 50 30 CHEAMN COc1ccc2c(c1)nccc2Nc1ccc(C#N)cc1 ZINC000054202377 570386163 /nfs/dbraw/zinc/38/61/63/570386163.db2.gz LPOLONSTXDEBTJ-UHFFFAOYSA-N 0 1 275.311 3.859 50 30 CHEAMN CSc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000254846675 1121021113 /nfs/dbraw/zinc/02/11/13/1121021113.db2.gz ZWXMLXFFEHWMAM-UHFFFAOYSA-N 0 1 282.372 3.731 50 30 CHEAMN C=C(C)[C@@H]1CC=C(CN2CCN(c3ccccn3)CC2)CC1 ZINC000000278283 136379140 /nfs/dbraw/zinc/37/91/40/136379140.db2.gz FMVJSBOBGLCKFK-GOSISDBHSA-N 0 1 297.446 3.506 50 30 CHEAMN C=CCSc1nc2ccc(Br)cc2[nH]1 ZINC000213001004 189689839 /nfs/dbraw/zinc/68/98/39/189689839.db2.gz DQDQPDBPQCJJHN-UHFFFAOYSA-N 0 1 269.167 3.604 50 30 CHEAMN N#CC(C(=O)c1ccccc1)c1nc2ccccc2s1 ZINC000005772885 170139272 /nfs/dbraw/zinc/13/92/72/170139272.db2.gz YCMDTQIVYYCSBJ-LBPRGKRZSA-N 0 1 278.336 3.786 50 30 CHEAMN Cc1n[nH]c2c1[C@@H](c1ccoc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000006953319 170258733 /nfs/dbraw/zinc/25/87/33/170258733.db2.gz YQOOTGPVAAPDOA-CQSZACIVSA-N 0 1 297.358 3.512 50 30 CHEAMN CSC(CC(=O)c1ccco1)=C(C)C(=O)c1ccco1 ZINC000035086090 566894314 /nfs/dbraw/zinc/89/43/14/566894314.db2.gz CGSPMRHKGSMVIM-RSYJBZMQSA-N 0 1 290.340 3.821 50 30 CHEAMN C=CC[C@@H](NCc1ccco1)c1ccc(N(C)C)cc1 ZINC000000250570 566899530 /nfs/dbraw/zinc/89/95/30/566899530.db2.gz PFLIGGWMYMSVHX-QGZVFWFLSA-N 0 1 270.376 3.753 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2ccc(F)cc2)cc1-c1ccccc1 ZINC000016977770 567033779 /nfs/dbraw/zinc/03/37/79/567033779.db2.gz ZUTRSZJGNHCVSA-UHFFFAOYSA-N 0 1 290.297 3.720 50 30 CHEAMN C=C(Cl)CSc1nc(-c2cc(F)cc(F)c2)n[nH]1 ZINC000170640040 567044334 /nfs/dbraw/zinc/04/43/34/567044334.db2.gz WHSRCPDUFISCBN-UHFFFAOYSA-N 0 1 287.722 3.595 50 30 CHEAMN Cc1ccc([C@H](C)Cc2nc3ccc(C#N)cc3[nH]2)o1 ZINC000055325300 567101843 /nfs/dbraw/zinc/10/18/43/567101843.db2.gz WNFLWDSOVSRUOR-SNVBAGLBSA-N 0 1 265.316 3.682 50 30 CHEAMN Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccccc1 ZINC000001254347 567836784 /nfs/dbraw/zinc/83/67/84/567836784.db2.gz BOCOKUYWLYGMCG-GZTJUZNOSA-N 0 1 294.383 3.798 50 30 CHEAMN N#CC(c1ccc(Cl)nn1)c1c(F)cccc1Cl ZINC000001397060 567837197 /nfs/dbraw/zinc/83/71/97/567837197.db2.gz WPKNFVRIDSHDLH-ZETCQYMHSA-N 0 1 282.105 3.578 50 30 CHEAMN Cc1sc(N=NCc2ccco2)nc1-c1ccccc1 ZINC000004190891 567855655 /nfs/dbraw/zinc/85/56/55/567855655.db2.gz CTQQNOAZROJVOQ-MHWRWJLKSA-N 0 1 283.356 3.579 50 30 CHEAMN COc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2)c(OC)c1 ZINC000004252591 567856357 /nfs/dbraw/zinc/85/63/57/567856357.db2.gz PWVBSDQARMAGHJ-CMDGGOBGSA-N 0 1 298.338 3.614 50 30 CHEAMN N#Cc1c(=O)[nH]c(-c2cccs2)cc1-c1cccs1 ZINC000013657816 567893993 /nfs/dbraw/zinc/89/39/93/567893993.db2.gz PZUIIRHHOWQYKG-UHFFFAOYSA-N 0 1 284.365 3.704 50 30 CHEAMN CCCCCCCCCCC[C@@H]1CC(=O)NC(=O)C1C#N ZINC000100721569 567913751 /nfs/dbraw/zinc/91/37/51/567913751.db2.gz GOWVTRFLZJNOFW-HUUCEWRRSA-N 0 1 292.423 3.710 50 30 CHEAMN N#CC1c2ccccc2C=CN1C(=O)c1ccc(F)cc1 ZINC000000104458 567923013 /nfs/dbraw/zinc/92/30/13/567923013.db2.gz ODULREKDLNYKAC-MRXNPFEDSA-N 0 1 278.286 3.517 50 30 CHEAMN Cc1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1 ZINC000012461948 570325914 /nfs/dbraw/zinc/32/59/14/570325914.db2.gz HLPRELDACZZZAE-UHFFFAOYSA-N 0 1 292.363 3.951 50 30 CHEAMN