smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 4158530 KBKYPWIHYIERCX-ZRDIBKRKSA-N 319.316 4.751 30 50 DJEA C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1ccc(C)cc1 4947375 KQHXLSNEYGETLI-XQNSMLJCSA-N 316.408 4.597 30 50 DJEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccccc1 6492573 JBAAPVWSORHMRD-VAWYXSNFSA-N 316.198 4.648 30 50 DJEA O/N=C/c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 827602456 HZVARPXYJDDNLA-FYJGNVAPSA-N 313.360 4.501 30 50 DJEA Cc1ccc(C(=O)c2c(C)c(C#N)c3c4ccccc4ccn23)cc1 2544949 GRPYJFPZFJAWNG-UHFFFAOYSA-N 324.383 4.812 30 50 DJEA COc1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1 6492579 UWJWVASAQWOVED-VAWYXSNFSA-N 301.773 4.547 30 50 DJEA O=C(/C=C/c1ccc(/C=C/C(=O)c2ccco2)cc1)c1ccco1 4582995 NZUQBRSPJPOUOM-WGDLNXRISA-N 318.328 4.665 30 50 DJEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccco1 4775005 WUVPURWTUNVBIN-JLHYYAGUSA-N 304.345 4.755 30 50 DJEA O=C(/C=C/Nc1cccc(Cl)c1Cl)c1ccc(F)cc1 4894548 OCWORHZLOGSVBH-CMDGGOBGSA-N 310.155 4.941 30 50 DJEA C=CCn1c(-c2ccccc2)csc1=Nc1ccc(C)cc1 252674221 RVGWWYBXBYRHCU-UHFFFAOYSA-N 306.434 4.943 30 50 DJEA O=C1CCCCCC1=NNc1ccc(OCc2ccccc2)cc1 252680177 WZQMGSNYHIAFHE-UHFFFAOYSA-N 322.408 4.567 30 50 DJEA COc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1 449236 GIRDUHBHBQVBQK-MDZDMXLPSA-N 321.298 4.523 30 50 DJEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)C(C)C)c2C#N)C1 483363 NSRGWUQLKQKEIV-LBPRGKRZSA-N 318.486 4.755 30 50 DJEA COc1cc(/C=N\c2ccc3c(c2)Cc2ccccc2-3)ccc1O 18084823 YNDUDKJRXIJBOY-XKZIYDEJSA-N 315.372 4.723 30 50 DJEA CCCCCCNc1oc(-c2ccc(Cl)cc2)nc1C#N 1857799562 LBHSMTZQLUURNQ-UHFFFAOYSA-N 303.793 4.859 30 50 DJEA CSc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1 398439 UOSVLHWOKUPSQE-UHFFFAOYSA-N 317.801 4.578 30 50 DJEA C=CC/N=c1\scc(-c2ccc(C)cc2)n1-c1ccc(C)cc1 5051577 KEBMPOUCISBEAI-MRCUWXFGSA-N 320.461 4.909 30 50 DJEA C#CC[C@H](NCc1nc(-c2cccs2)oc1C)c1ccccc1 775405021 TVSMYEZWTYPLIN-INIZCTEOSA-N 322.433 4.566 30 50 DJEA COc1ccc(Cl)cc1/N=C/c1c(O)ccc2ccccc12 2143383 MIKCMWOZYFBDHV-RGVLZGJSSA-N 311.768 4.958 30 50 DJEA Cc1cc(C)cc(N/C(S)=N\CCc2c[nH]c3ccccc23)c1 8690077 MFKDOFIVZBFSLZ-UHFFFAOYSA-N 323.465 4.725 30 50 DJEA Cc1ccnc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1 6404383 BRZZMNWDXIARLL-ALCCZGGFSA-N 307.180 4.505 30 50 DJEA CN(C)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(Cl)c1 5208005 MKBRTQMNOVWVCA-UXBLZVDNSA-N 320.219 4.956 30 50 DJEA O=C(/C=C(/C(=O)c1ccccc1)c1ccccc1)c1ccccc1 4529780 MEBZZSFHCRISAQ-CAPFRKAQSA-N 312.368 4.836 30 50 DJEA Oc1ccc(Br)cc1/C=N/c1cccc(Cl)c1 283019 WIJXXTVDBCRBQN-LZYBPNLTSA-N 310.578 4.559 30 50 DJEA Cc1cc(-c2cccs2)c(C#N)c(SCc2cccnc2)n1 535583 VIRNDJQXCPEYSR-UHFFFAOYSA-N 323.446 4.678 30 50 DJEA COc1ccc(Oc2nccc(-c3ccc(F)cc3)c2C#N)cc1 1403522 FKTRMFRXCBTNBD-UHFFFAOYSA-N 320.323 4.560 30 50 DJEA CCCCCCN(C(=O)c1ccccc1)[C@H](C#N)c1ccccc1 71770841 BBJCNVSAMDJEMA-HXUWFJFHSA-N 320.436 4.974 30 50 DJEA FC(F)(F)c1cccc(N/C(S)=N\Cc2ccccc2)c1 13482336 XQFCQFPQTMQVIC-UHFFFAOYSA-N 310.344 4.603 30 50 DJEA Cc1ccc(-c2cc(-c3cccc(Cl)c3)c(C#N)c(N)n2)cc1 20389452 ORPYTMSOHCZVRP-UHFFFAOYSA-N 319.795 4.831 30 50 DJEA O=C1C(=O)[C@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2036324 WNICCJYXHMFPLS-HXUWFJFHSA-N 324.379 4.533 30 50 DJEA CC[C@@H]1CCc2c(sc(NC(=O)CC(C)(C)C)c2C#N)C1 371893 RFPRSYJOPSHAEN-LLVKDONJSA-N 304.459 4.509 30 50 DJEA O=C(/C=C/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1398588 NOWZMUNUVDBDQQ-MDZDMXLPSA-N 305.160 4.615 30 50 DJEA O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1 608642 XQSBWXOTJCKMTA-OUKQBFOZSA-N 305.333 4.880 30 50 DJEA CSc1nc2ccccc2cc1/C=C/C(=O)c1ccc(F)cc1 4053155 UZTYJOISKUWWJX-DHZHZOJOSA-N 323.392 4.992 30 50 DJEA CCCCCCCCCC[C@H](N)C(=O)c1ccc(OC)cc1 104144236 MJIKXQHHYCEVPJ-SFHVURJKSA-N 305.462 4.736 30 50 DJEA O=C1C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)c2ccccc21 119312 MZVGAVVGPMXOBI-UHFFFAOYSA-N 318.303 4.548 30 50 DJEA COc1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)cc1 4706888 BQODNKIFCWOZSP-HJWRWDBZSA-N 322.191 4.811 30 50 DJEA CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 968157 VRRHHTISESGZFN-RKFFNLMFSA-N 312.453 4.644 30 50 DJEA endogenous,in-man CC(C)(CCC#N)CNc1cc(CCc2ccccc2)ccn1 225491193 ZYAWHUWXERXJPX-UHFFFAOYSA-N 307.441 4.609 30 50 DJEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@H](c2ccccc2)N[C@H]1c1ccccc1 137915069 IHJZCTUBTNCCLJ-WNUWWGHXSA-N 322.452 4.955 30 50 DJEA Clc1ccc(/C=N/CC/N=C/c2ccc(Cl)cc2)cc1 100225224 VMWYCJFPSDIEJB-AYKLPDECSA-N 305.208 4.531 30 50 DJEA N#C[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 166282 AASRCBKEVNIKNS-HXUWFJFHSA-N 315.347 4.712 30 50 DJEA in-vitro O=C(/C=C/c1ccccc1)Nc1ccccc1C#Cc1ccccc1 2496746 OOZUFLPIEYUQAK-FBMGVBCBSA-N 323.395 4.738 30 50 DJEA biogenic N#Cc1ccc(-c2cc(C(=O)O)c3c(ccc4ccccc43)n2)cc1 2942631 JZICSVPDIARABX-UHFFFAOYSA-N 324.339 4.625 30 50 DJEA COc1ccc(/C=C/C(=O)Sc2ccc(Cl)cc2)cc1 458961 BTYZNFWTMNUOFC-NYYWCZLTSA-N 304.798 4.681 30 50 DJEA C=CCOc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 4869835 PUGYCJNFIVDKDM-UHFFFAOYSA-N 322.191 4.811 30 50 DJEA O=C(Nc1cccc2ccccc12)O/N=C\c1ccc(F)cc1 16671198 GSGBBQINWUHUDS-NDENLUEZSA-N 308.312 4.562 30 50 DJEA CCCC/N=C(/S)Nc1ccc(Oc2ccccc2)cc1 13518972 WMUMMRQASOQEKE-UHFFFAOYSA-N 300.427 4.977 30 50 DJEA CC(C)(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12 4758871 OVJHFDLDPDOVQL-UHFFFAOYSA-N 316.404 4.790 30 50 DJEA CCCCCCCCCCCCCCC[C@@H](O)S(=O)(=O)O 59681871 ZVMPSYSRUJVRMP-INIZCTEOSA-N 322.511 4.674 30 50 DJEA Cc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21 2998782 MAOJVAWRTQGEBL-UHFFFAOYSA-N 304.393 4.599 30 50 DJEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl 3897035 GGZYMVHGKZNEOY-FPYGCLRLSA-N 322.147 4.798 30 50 DJEA O=C(Nc1cccc(C(F)(F)F)c1)ON=C1CCCCC1 4583122 HYBVBCDZEVQDQI-UHFFFAOYSA-N 300.280 4.574 30 50 DJEA O=C(/C=C/c1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1 5249167 REXWLCHTISSSJF-BQYQJAHWSA-N 322.147 4.798 30 50 DJEA Clc1ccccc1-c1ccc(/C=N/OCc2cccnc2)o1 2325749956 RRZQCSCIVFINFK-RGVLZGJSSA-N 312.756 4.546 30 50 DJEA C/C=C/c1c(F)c(F)c(Oc2ccc(C#N)cc2)c(F)c1F 471714 QHFQBIXZXHFONR-NSCUHMNNSA-N 307.246 4.940 30 50 DJEA CC(C)=CCC[C@H](C)C/C=N/NC(=S)NC1CCCCC1 17032037 FRSWLPGPACIMNS-VUODPORTSA-N 309.523 4.542 30 50 DJEA CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 137192488 XBJOAZYNSZDFSF-RBZFPXEDSA-N 316.441 4.529 30 50 DJEA biogenic CCCCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1 197418281 RKYWQDDPNVTJJQ-UHFFFAOYSA-N 322.323 4.950 30 50 DJEA in-vitro N#C[C@H](c1ccccc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 169616 QJMRRCCYVJFYLS-HXUWFJFHSA-N 315.347 4.712 30 50 DJEA C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 3881344 XVULBTBTFGYVRC-HHUCQEJWSA-N 308.506 4.697 30 50 DJEA biogenic,in-vitro C=CCC(CC=C)(NC(=O)c1ccccc1C)c1ccccc1 1212415 BNLKCRBPXINFCH-UHFFFAOYSA-N 305.421 4.773 30 50 DJEA aggregator Cc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1 5394309 OJNKTTINUYHBNQ-NTEUORMPSA-N 305.421 4.881 30 50 DJEA N#C[C@@H](c1ccc(C(=O)c2ccccc2)cc1)c1cccs1 1397758 FYCNBJHENALBRJ-KRWDZBQOSA-N 303.386 4.635 30 50 DJEA O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)c1ccncc1F 2325749257 PXGGURZAADFEKF-FNORWQNLSA-N 311.287 4.516 30 50 DJEA CC(C)(C)C(=O)/C=C/Nc1ccc(Br)c(Cl)c1 464334 JEKWDEOLOCKZSL-VOTSOKGWSA-N 316.626 4.643 30 50 DJEA O=C1CCCC/C1=C/Nc1ccc(N/C=C2\CCCCC2=O)cc1 18125327 GLSMCQDGRNQJPD-VCFJNTAESA-N 324.424 4.564 30 50 DJEA C=CCc1cccc(C)c1OCCCCN1CCC[C@H](C)C1 2822974 RYRZTCFJGJRRLE-KRWDZBQOSA-N 301.474 4.614 30 50 DJEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(F)c(Cl)c1 2993683 ZHCXQULWAZBMIM-FMIVXFBMSA-N 303.764 4.986 30 50 DJEA Cc1ccc(-c2cc(C(F)(F)F)nc(S)c2C#N)cc1C 2558544 WBCUANPSJUCSDL-UHFFFAOYSA-N 308.328 4.545 30 50 DJEA N#Cc1ccc2c(ccn2C(=O)c2ccc(Cl)c(Cl)c2)c1 227158665 WBDFWUJYDRLNNL-UHFFFAOYSA-N 315.159 4.508 30 50 DJEA N#Cc1c(C(F)(F)F)cc(-c2ccccc2Cl)nc1Cl 1389598 VEORFZVWFIOVRB-UHFFFAOYSA-N 317.097 4.946 30 50 DJEA CC(C)(C)Sc1ccccc1C(=O)/C=C/c1cncs1 328594239 HBLGGZJUZZVSDD-CMDGGOBGSA-N 303.452 4.930 30 50 DJEA CC(C)(C)c1ccc(C(=O)/C=C/Nc2cccc([N+](=O)[O-])c2)cc1 1776110925 MMYAMRZXQLGFKX-VAWYXSNFSA-N 324.380 4.701 30 50 DJEA CCCCCCCCCC(=O)Nc1cc(OC)ccc1OC 100720104 XTURUZMEHZPVFP-UHFFFAOYSA-N 307.434 4.783 30 50 DJEA Cc1ccc(CNc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1 135178 MOTXIFCBFAHKSZ-UHFFFAOYSA-N 323.783 4.787 30 50 DJEA Cc1ccc(CNc2oc(-c3ccccc3Cl)nc2C#N)cc1 467508 WPEJLJQJGWESON-UHFFFAOYSA-N 323.783 4.787 30 50 DJEA Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1 3263579 DLPZXOYOZQWVHM-UDWIEESQSA-N 309.800 4.893 30 50 DJEA COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(F)cc3)o2)cc1 4076125 SULAUSMHHOUUAZ-ZRDIBKRKSA-N 322.335 4.990 30 50 DJEA N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCC2 183176 RBWAKOAIEBEJDV-UHFFFAOYSA-N 324.387 4.591 30 50 DJEA CCOc1ccc2c(c1)-c1c(ss/c1=[S+]\C)C(C)(C)N2 3880298 GOBRXKYBVJSEMS-UHFFFAOYSA-N 324.516 4.780 30 50 DJEA COc1ccc(/C=N/c2ccc(C)cc2)c2c(OC)cccc12 670417823 MGTDJWWKZNIEIV-FYJGNVAPSA-N 305.377 4.916 30 50 DJEA CCOc1cccc(/C=N/c2ccc3c4c(cccc24)CC3)c1O 242201 JIGKYNIZPFUEGT-LPYMAVHISA-N 317.388 4.793 30 50 DJEA CC1(C)[C@@H]2CC[C@@H]2[C@@]2(c3ccccc3)O[C@@]12Cc1ccccc1 71785930 VYVHUHVDCLKXML-XMGTWHOFSA-N 304.433 4.960 30 50 DJEA C=CCOc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 4867715 GPDLPIARDKRPRK-UHFFFAOYSA-N 322.191 4.811 30 50 DJEA Oc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)cc1 17950158 XVNUURWWXPJMFN-KGENOOAVSA-N 303.361 4.722 30 50 DJEA N#Cc1cc(Br)ccc1SCc1ccccc1 229238429 UBXLDARLBDFKHA-UHFFFAOYSA-N 304.212 4.613 30 50 DJEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccccc1 12285050 DKZOSCQFDCRMPO-XSFVSMFZSA-N 307.422 4.955 30 50 DJEA N#Cc1c(F)cccc1[C@@H](C#N)c1ccc(Cl)cc1Cl 169702 LXFAWDNBDVARHZ-GFCCVEGCSA-N 305.139 4.660 30 50 DJEA Cc1cc2c(cc1C)N[C@@H](c1ccccc1)C1=C(CCCC1=O)N2 1389117 VXNHCIAKZPNDKX-NRFANRHFSA-N 318.420 4.889 30 50 DJEA COc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1O 498004 WSFKUXGFGMRTKE-KGENOOAVSA-N 318.376 4.895 30 50 DJEA O=C1/C(=C/Nc2nc3ccccc3s2)Sc2ccccc21 100368761 BVMZMQRQBSHHKO-ZROIWOOFSA-N 310.403 4.538 30 50 DJEA O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 107444 BZUBSQJFUFMABO-IBGZPJMESA-N 324.811 4.926 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2F)c1 1787731 IVIUXJYRZBNMQD-UHFFFAOYSA-N 312.388 4.916 30 50 DJEA N#Cc1ccccc1NC(=O)c1ccc(-c2ccccc2Cl)o1 542944 QFDXKUKZUXEGTH-UHFFFAOYSA-N 322.751 4.724 30 50 DJEA C=C(Cl)COc1cc2oc(=O)cc(CCC)c2cc1Cl 458916 CKLFDXODXDHEPZ-UHFFFAOYSA-N 313.180 4.530 30 50 DJEA CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1 1541570 YHSMSRREJYOGQJ-UHFFFAOYSA-N 302.462 4.799 30 50 DJEA biogenic,investigational CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1 5275765 TZWWSSIPDKXTCH-SSADKFRXSA-N 304.474 4.566 30 50 DJEA N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1N 19707370 DOTFDSKMEYTLRC-UHFFFAOYSA-N 305.768 4.523 30 50 DJEA CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C 19811551 VOGHVICLQXVGEL-LLVKDONJSA-N 313.832 4.753 30 50 DJEA c1ccc(CN/C(=N\c2ccccc2)Nc2ccccc2)cc1 16346260 SSKYLJIYQNGXRG-UHFFFAOYSA-N 301.393 4.576 30 50 DJEA N#Cc1ccc(Nc2ccc(-c3cccc(F)c3F)cn2)cc1 2356152757 ZQAVAKBYMIXGSV-UHFFFAOYSA-N 307.303 4.642 30 50 DJEA Cc1ccc(C(=O)/C=C\c2cccc(Br)c2)cc1 4582570 TXKZCSRZBBDMEV-YFHOEESVSA-N 301.183 4.654 30 50 DJEA Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1 18194376 WELCCPUJUQTFOG-UHFFFAOYSA-N 319.795 4.831 30 50 DJEA C[C@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1cccc(C#N)c1 610830520 YJVCSIOQFOPUGZ-KXBFYZLASA-N 318.420 4.655 30 50 DJEA C=CCN(CC=C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 396643 WIIGKCVNHDGIKO-UHFFFAOYSA-N 319.619 4.853 30 50 DJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Cl)c1 5996171 ZWYLPQIGXRPQIG-LICLKQGHSA-N 320.849 4.524 30 50 DJEA COc1cccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1 6492581 ZNKUCCPYERZVRZ-ZRDIBKRKSA-N 301.773 4.547 30 50 DJEA Clc1cccc(Cl)c1/C=N/Nc1ccc2ccccc2n1 4982295 MPVSYTVPEJTOII-VXLYETTFSA-N 316.191 4.988 30 50 DJEA CCCCCCCCC(=O)c1c(C)[nH]c(C(=O)OCC)c1C 2493485 HGIAGKUWHTYCIF-UHFFFAOYSA-N 307.434 4.742 30 50 DJEA O=C(/C=C\Nc1cccc(F)c1)c1ccc(Cl)c(Cl)c1 100778457 RLOSVDPOTSOIIN-SREVYHEPSA-N 310.155 4.941 30 50 DJEA O=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@H]2C2=C(C3CCC2CC3)C12CCCC2 104297740 ZOIAUAKRMIASQM-XQQGEAQASA-N 306.449 4.851 30 50 DJEA N#Cc1c(Nc2ccccc2)ccnc1Sc1ccccc1 296515 PZUCUDLJDBYNGD-UHFFFAOYSA-N 303.390 4.848 30 50 DJEA CO[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358504 UWXJGQPTBMQNOW-QONVVCGCSA-N 302.458 4.533 30 50 DJEA O=C(/C=C/C=C/c1ccccc1)c1ccc(Br)cc1 1662201 WCJMWFPTUMNNOI-KBXRYBNXSA-N 313.194 4.901 30 50 DJEA Cc1ccc(O)c(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1 1776110935 YUUMDGJTLPECGA-VAWYXSNFSA-N 309.409 4.807 30 50 DJEA Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2cccnc2c1 13281330 OPTRKIUBBHQFCB-AWQFTUOYSA-N 317.175 4.998 30 50 DJEA N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)cc(N)cc1Cl 34453126 YVPUHAUYKMGZAY-NSHDSACASA-N 311.599 4.884 30 50 DJEA in-vitro O=C(/C=C/c1ccc(F)cc1)c1ccc(N2CCCCC2)cc1 5394820 ZJTSNUUIZWEZDE-AWNIVKPZSA-N 309.384 4.712 30 50 DJEA COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=S)[nH]2)cc1 528738 NEFQNLIWROZBFD-UHFFFAOYSA-N 318.401 4.958 30 50 DJEA CCCCCCCCCC[C@@H](C(=O)OCCCC)[N+](C)(C)C 100690066 GSOLEEFPQPYCOM-SFHVURJKSA-N 314.534 4.935 30 50 DJEA Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1Br 303998 YETRLJOTLVFVPW-MDZDMXLPSA-N 316.198 4.566 30 50 DJEA CC(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 1322049 BHSPDYJZXWFFIB-XDHOZWIPSA-N 322.437 4.613 30 50 DJEA N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)cc(N)cc1Cl 34453124 YVPUHAUYKMGZAY-LLVKDONJSA-N 311.599 4.884 30 50 DJEA in-vitro C=CCN(CC=C)C(=O)[C@H](Sc1ccccc1)c1ccccc1 2748844 LCMDZYKFUMUFKH-LJQANCHMSA-N 323.461 4.721 30 50 DJEA C=CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1C 13301731 ICLPKQVEHJPZRP-VXPUYCOJSA-N 306.434 4.943 30 50 DJEA Cc1ccccc1CSCC/N=C(/S)Nc1ccccc1 13522550 RZHPANYKRJPBKP-UHFFFAOYSA-N 316.495 4.626 30 50 DJEA C=CCOc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1768232 MGWXZILWMMDYFD-UHFFFAOYSA-N 322.360 4.767 30 50 DJEA CCC(=O)Nc1cccc(C(=O)/C=C/c2ccccc2Cl)c1 4953396 YTWVIIITZJNQHC-ZHACJKMWSA-N 313.784 4.585 30 50 DJEA CC(=O)/C=C(\C)Nc1ccc(-c2cnc(-c3ccccc3)o2)cc1 100497370 SZWPHWKWYXYCHT-WYMLVPIESA-N 318.376 4.913 30 50 DJEA COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1O 62729 BMZIVHCEPWQTRT-KGENOOAVSA-N 318.376 4.895 30 50 DJEA biogenic O=C(/C=C/c1c(-c2ccccc2)[nH]c2ccccc12)C(F)(F)F 12404866 DYKWTBKVCRYPDH-ZHACJKMWSA-N 315.294 4.980 30 50 DJEA N#Cc1c(-c2ccc(Cl)cc2)ccnc1NCc1ccccc1 20405716 XONQXWDXUJKALB-UHFFFAOYSA-N 319.795 4.886 30 50 DJEA C=CCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1 2994533 NAIHXBUHXRGMKG-UHFFFAOYSA-N 318.829 4.605 30 50 DJEA C/C(=N\O)c1ccc2c(c1)C1c3ccccc3C2c2ccccc21 5171194 QDBIQDRZFQXCAV-YDZHTSKRSA-N 311.384 4.872 30 50 DJEA C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 3881343 XVULBTBTFGYVRC-OMZCVMJRSA-N 308.506 4.697 30 50 DJEA biogenic,in-vitro N#C[C@@H](c1ccccc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 169617 QJMRRCCYVJFYLS-FQEVSTJZSA-N 315.347 4.712 30 50 DJEA O=CCCCCCCCCCC1=CC(=O)c2ccccc2C1=O 613820181 PHWOOYRCDYNMDS-UHFFFAOYSA-N 312.409 4.702 30 50 DJEA N#Cc1ccc(F)c(OCc2ccccc2-c2ccccc2)c1 2325865871 SVGJPUFAZIABPY-UHFFFAOYSA-N 303.336 4.943 30 50 DJEA Cc1ccc(C)c(-c2csc(NC(=O)c3ccco3)c2C#N)c1 13328665 XEFXKVJWIGPTON-UHFFFAOYSA-N 322.389 4.749 30 50 DJEA N#Cc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 258840042 YULPZTNFIXXPOC-UHFFFAOYSA-N 321.689 4.545 30 50 DJEA C#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 3636363 GZIPPFXDNFIFOJ-UHFFFAOYSA-N 310.809 4.676 30 50 DJEA C(=N/Nc1ccccc1)\c1ccc(/C=N/Nc2ccccc2)cc1 5519364 SPKHFXGAGWFQOG-YHARCJFQSA-N 314.392 4.579 30 50 DJEA C(=C/c1ccccc1)\C=N\Nc1nc(-c2ccccc2)cs1 2196704 PQZZILKWTVQJQQ-CIOYMBLNSA-N 305.406 4.921 30 50 DJEA O=C(/C=C/N1c2ccccc2CCc2ccccc21)C(F)(F)F 4052498 LKQOFVWNMUXVCW-VAWYXSNFSA-N 317.310 4.568 30 50 DJEA CC1(C)OB(Cc2cc(Cl)cc(C(F)(F)F)c2)OC1(C)C 1875390049 OPGKXAHZARXENI-UHFFFAOYSA-N 320.547 4.533 30 50 DJEA C=CCn1c(-c2ccc(Br)cc2)nc2ccccc21 572729 FCPNEYQMKRCBEK-UHFFFAOYSA-N 313.198 4.652 30 50 DJEA N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 1397577 OPZLJCQXAWWYIL-ZDUSSCGKSA-N 304.176 4.874 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1cccs1)C2 4412017 OTPGGYPCNOVIID-LBPRGKRZSA-N 308.406 4.667 30 50 DJEA CC(C)(C)C1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O 101010789 BETNXDAUOQQBHN-UHFFFAOYSA-N 323.436 4.534 30 50 DJEA CCCCCCCCCCCCCCCOS(=O)(=O)O 101684043 COUMKTRLCGRAAA-UHFFFAOYSA-N 308.484 4.897 30 50 DJEA CC1(C)CC(=O)C(=CNc2ccccc2-c2ccccc2)C(=O)C1 170063708 PKKJWDKXECPUEE-UHFFFAOYSA-N 319.404 4.608 30 50 DJEA FC(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)ccc2[nH]1 2029765 RVOKGYWHSLJNQR-UHFFFAOYSA-N 320.595 4.506 30 50 DJEA Cc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2)cc1Cl 4252547 NUZNWCMHYPHALD-QPJJXVBHSA-N 307.176 4.904 30 50 DJEA N#Cc1ccc(Oc2ccc(Cl)cc2)c(Br)c1 113670075 RTEYRKKVKJUNRG-UHFFFAOYSA-N 308.562 4.766 30 50 DJEA CC/[N+](=C/C=C/c1ccccc1)c1ccc([N+](C)(C)CC)cc1 4826568 NKDQVQWKRSFCMP-UQFKYPQTSA-N 308.469 4.722 30 50 DJEA CC1(C)[C@H]2CC[C@H]2[C@@]2(c3ccccc3)O[C@@]12Cc1ccccc1 71785933 VYVHUHVDCLKXML-YUVXSKOASA-N 304.433 4.960 30 50 DJEA N#C[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1Cl 1397569 RTJHDDNJNIDKAJ-LBPRGKRZSA-N 304.176 4.874 30 50 DJEA COc1ccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)cc1 449345 SCJLDXCVEGQYBO-VOTSOKGWSA-N 322.191 4.811 30 50 DJEA Oc1ccc(Br)cc1/C=N/c1ccccc1Cl 96068551 JTZYREHINFJETQ-LZYBPNLTSA-N 310.578 4.559 30 50 DJEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1 4113854 QGXPDOSREJVCFW-ZRDIBKRKSA-N 319.316 4.751 30 50 DJEA Oc1ccccc1/C=N/c1cccc(/N=C/c2ccccc2O)c1 15772464 HMNDMOQXJAOXLG-JFMUQQRKSA-N 316.360 4.599 30 50 DJEA N#Cc1ccc(Oc2ccccc2NC(=O)c2cccs2)cc1 266122 GCQQNMNMPMYNCC-UHFFFAOYSA-N 320.373 4.664 30 50 DJEA CCN(CC)CC#CC[C@@H](c1ccccc1)c1ccc(OC)cc1 1757003 XIVXEWUSMHSSDA-QFIPXVFZSA-N 321.464 4.562 30 50 DJEA N#Cc1cccc(/C=C2\CCC/C(=C\c3cccc(C#N)c3)C2=O)c1 14175769 LENALXRGKSPEKI-ZIOPAAQOSA-N 324.383 4.650 30 50 DJEA C[C@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 252444355 JNORQBSGNLWLKJ-CYTZHPSJSA-N 320.388 4.564 30 50 DJEA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1 257346177 TZWWSSIPDKXTCH-CALFIEGDSA-N 304.474 4.566 30 50 DJEA CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1 19832329 QRYCYJADMIFDBE-UHFFFAOYSA-N 319.452 4.985 30 50 DJEA O=C1C(=O)[C@@H](c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1639583 WNICCJYXHMFPLS-FQEVSTJZSA-N 324.379 4.533 30 50 DJEA O=C(Nc1cccc(Cl)c1Cl)ON=C1CCCCC1 4583121 NWQSJADWKMOJQW-UHFFFAOYSA-N 301.173 4.862 30 50 DJEA N#C[C@H](CC(=O)c1ccccc1)c1cccc(Cl)c1Cl 3048601 NRGQTYVITZDXHR-LBPRGKRZSA-N 304.176 4.874 30 50 DJEA Cc1ccc(Cl)cc1NC1=CC(=O)C[C@@H](c2ccco2)C1 4672325 BYHCHMCGUJECPZ-LBPRGKRZSA-N 301.773 4.684 30 50 DJEA CCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 38143761 LGZSMXJRMTYABD-MDZDMXLPSA-N 304.430 4.819 30 50 DJEA endogenous,in-man O=C(C/C=N/OCc1c(Cl)cccc1Cl)c1ccccc1 5278615 RPHXDRGVRZFVQF-VXLYETTFSA-N 322.191 4.769 30 50 DJEA C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@H]1CC 13633508 CSTHTSWEEQLRRV-YSFYHYPLSA-N 321.464 4.796 30 50 DJEA Cc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1 3104898 OCSVFNHULOPKJE-UHFFFAOYSA-N 305.768 4.644 30 50 DJEA COc1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1 5066550 BUBKOWQFJNTNNM-SEYXRHQNSA-N 303.361 4.657 30 50 DJEA Cc1cc(/C=C2\Oc3c(Cl)ccc(Cl)c3C2=O)ccc1O 1775965202 XRMNFCPEOKNTGL-QPEQYQDCSA-N 321.159 4.624 30 50 DJEA C(=N/c1ccc(Oc2ccccc2)cc1)\c1ccc2c(c1)OCO2 2156444 XCFRKTWUUDSKDQ-FYJGNVAPSA-N 317.344 4.958 30 50 DJEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-] 4110190 ZZZRTFVXVVEQGQ-CYBMUJFWSA-N 321.163 4.866 30 50 DJEA Cc1ccc(C(=O)c2ccccc2)c(/N=C/c2ccccc2O)c1 225782091 LVRZIKBFBUZLGV-HYARGMPZSA-N 315.372 4.682 30 50 DJEA C=CCOc1ccc(CNc2ccc(F)c(Cl)c2)cc1OC 2859657 WSSQQHPELMOUEN-UHFFFAOYSA-N 321.779 4.665 30 50 DJEA Cc1ccc2c(c1)N[C@@H](c1ccco1)C1=C(CC(C)(C)CC1=O)N2 182833 WASHMSIIKQAWNO-IBGZPJMESA-N 322.408 4.810 30 50 DJEA CCCCCCCCCCCCCC[N+](C)(C)CC(=O)O 101772333 KKMIHKCGXQMFEU-UHFFFAOYSA-O 300.507 4.849 30 50 DJEA C[C@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1cccc(C#N)c1 610830519 YJVCSIOQFOPUGZ-HNAYVOBHSA-N 318.420 4.655 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccsc1 18276658 CBSQXZSOCQVUAD-SFHVURJKSA-N 324.449 4.970 30 50 DJEA C=CCN(C(=O)c1cccc(-c2ccc(O)cc2)c1)C1CCCC1 55182576 JZDYEMXCRXZNHL-UHFFFAOYSA-N 321.420 4.630 30 50 DJEA Cc1sc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C 259093 JBKQOTOMAHQWFG-UHFFFAOYSA-N 312.438 4.786 30 50 DJEA C[C@@H](/N=C(/S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C 13684711 WDOSJUOKMFKKIP-SECBINFHSA-N 304.381 4.838 30 50 DJEA CCCCc1nc(N)c(-c2ccc(OC)cc2)c(C#N)c1CCC 22130521 LKXNXJCAENQPBU-UHFFFAOYSA-N 323.440 4.506 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 100128220 LQVUBIXFBGEFOM-HNNXBMFYSA-N 302.377 4.605 30 50 DJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)o2)cc1 4076127 ARIDYHOPBPBUHW-ACCUITESSA-N 304.345 4.851 30 50 DJEA CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(F)cc2)cc1 4819037 KVWWQMWOTFYADH-BUHFOSPRSA-N 313.372 4.813 30 50 DJEA CCCCCCCCCC(=O)Nc1ccccc1/C(C)=N/O 100925835 UGJLMUMSMQZCMR-HMMYKYKNSA-N 304.434 4.964 30 50 DJEA Cc1sc(NC(=O)c2csc3ccccc23)c(C#N)c1C 1053335 UFVXNLFQLPDBLQ-UHFFFAOYSA-N 312.419 4.704 30 50 DJEA CC(=O)Nc1ccc(N=C2c3ccccc3-c3ccccc32)cc1 1724452 ZDBDMRNQEZCRDW-UHFFFAOYSA-N 312.372 4.795 30 50 DJEA COc1cc(/C=N/c2ccc3ccccc3c2)cc(OC)c1OC 122699 INPROVFKPAFXAG-FYJGNVAPSA-N 321.376 4.616 30 50 DJEA C[C@@H](Cc1cccc(C(F)(F)F)c1)Nc1ccc(CC#N)cc1 225605855 UAHWEMQBMKEQTC-ZDUSSCGKSA-N 318.342 4.815 30 50 DJEA C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497963 RWBRUCCWZPSBFC-LGCJSCCHSA-N 316.485 4.515 30 50 DJEA Cc1cc(C)c([C@@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 270537 WGUXTEJRUXRZSE-INIZCTEOSA-N 322.433 4.693 30 50 DJEA COc1ccccc1N/C(C)=C/C(=O)c1ccc(Cl)cc1 4819222 BFOZTGJERNIMFX-VAWYXSNFSA-N 301.773 4.547 30 50 DJEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1 4857110 OSPMLCROBIZOAT-SPLOXXLWSA-N 318.420 4.827 30 50 DJEA N#Cc1c(Nc2ccccc2)ccnc1SCc1ccccc1 287099 AILCYUUHYILRKW-UHFFFAOYSA-N 317.417 4.989 30 50 DJEA CCCCCCCCc1nnc(NC(=O)c2ccccc2)s1 2308720 KRFHOLSCHHGRBQ-UHFFFAOYSA-N 317.458 4.693 30 50 DJEA N#Cc1ccccc1N/C(S)=N/CC1CCCCCCC1 328589251 UERIZGYGDXXVGT-UHFFFAOYSA-N 301.459 4.616 30 50 DJEA CN(C)c1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 1776110931 VKYOAGAJTXXFOM-CCEZHUSRSA-N 322.452 4.859 30 50 DJEA COc1cccc2sc(/N=C(/O)c3cccc(Cl)c3)nc12 13301671 OQXKUZGGICXGGK-UHFFFAOYSA-N 318.785 4.595 30 50 DJEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 137914828 IHJZCTUBTNCCLJ-HKNCBDLDSA-N 322.452 4.955 30 50 DJEA O=C(Nc1ccc(Cl)cc1Cl)ON=C1CCCCC1 4583126 GPWWEQMHXVBFHH-UHFFFAOYSA-N 301.173 4.862 30 50 DJEA CCOc1ccc(Cl)cc1C=Nc1cc(Cl)ccc1O 250502627 AKYWLMRZRFIJGJ-UHFFFAOYSA-N 310.180 4.848 30 50 DJEA C/C(=C\C(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1 6492605 BOJOHEZDNPHENG-ZRDIBKRKSA-N 305.299 4.904 30 50 DJEA N#CCC1(OC(=O)c2ccc(-c3ccccc3Cl)o2)CCC1 225858041 BRQAZGBRTFEAGL-UHFFFAOYSA-N 315.756 4.593 30 50 DJEA C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1 9015836 LFCHRQPHDAUMER-ZUOKHONESA-N 304.393 4.518 30 50 DJEA Cc1ccccc1[C@@H](C)CNc1oc(-c2ccccc2)nc1C#N 227155220 GILBDHINWLXRQR-HNNXBMFYSA-N 317.392 4.737 30 50 DJEA CCC[C@@](C=O)(CCN1CCCC1)c1cccc2ccccc12 5843998 LTWMXVBUSCANHY-NRFANRHFSA-N 309.453 4.563 30 50 DJEA C/C(=N\O)[C@@H](c1ccccc1)n1c(C)nc(C)c1-c1ccccc1 5351815 YRPKGWMKGXBWLW-QCBCRBAMSA-N 319.408 4.606 30 50 DJEA CC(C)C/N=C(/S)Nc1ccc(Oc2ccccc2)cc1 8683474 CMJMBPUZPUWRII-UHFFFAOYSA-N 300.427 4.833 30 50 DJEA CCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 100015774 INEIMIXCEXXGGJ-ABOXBGIPSA-N 302.414 4.616 30 50 DJEA in-vitro CCSc1nc2ccc(/N=C/c3ccccc3O)cc2s1 17125636 PQGONUADXMGPFP-LICLKQGHSA-N 314.435 4.865 30 50 DJEA Nc1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1 15636375 OFKMGARCBSDIRE-MTCNYLKESA-N 315.380 4.826 30 50 DJEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1C 434031 SLIIZTPUPCZOQB-LLVKDONJSA-N 324.449 4.614 30 50 DJEA C=CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OC 2838553 GMRPZORYKTVNBY-UHFFFAOYSA-N 317.816 4.834 30 50 DJEA C=CCOc1cccc(C(=O)Nc2ccc3ccccc3c2)c1 2877224 ZBDCLDRIELDMJG-UHFFFAOYSA-N 303.361 4.657 30 50 DJEA N#C[C@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccccc2)cc1 166283 AASRCBKEVNIKNS-FQEVSTJZSA-N 315.347 4.712 30 50 DJEA in-vitro CC(=NO)c1ccc2c(c1)c1cc(C(C)=NO)ccc1n2C(C)C 252467672 ZWDYDBRHTBUPFL-UHFFFAOYSA-N 323.396 4.772 30 50 DJEA O/C(=C\C=N\c1ccccc1)c1ccc(Br)cc1 820273457 RVPOVCQYNOUHLY-JBOZTJCHSA-N 302.171 4.751 30 50 DJEA CCCC/C=C/C=C1\C(=O)C=C[C@H]1C/C=C\CCCC(=O)O 27642654 INEIMIXCEXXGGJ-YXTOYQRJSA-N 302.414 4.616 30 50 DJEA in-vitro CCCCCC/C=C\CCCCCCCCC(=O)NCCO 148883663 IGADVTJDHNVILM-FPLPWBNLSA-N 311.510 4.742 30 50 DJEA C(=C1[C@H]2c3ccccc3[C@H]1[C@@]13O[C@@]21[C@H]1CC[C@H]3C1)c1ccccc1 257356012 FEXPVUWSWNQKDO-MZQQFSACSA-N 312.412 4.902 30 50 DJEA CC(=O)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O 220322 FTKNOJATGJIJNV-UHFFFAOYSA-N 316.441 4.549 30 50 DJEA COc1ccccc1/C=C1\CC/C(=C\c2ccccc2OC)C1=O 4547076 IOYDQEKSUHPMDT-HBKJEHTGSA-N 320.388 4.534 30 50 DJEA N#CCc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1 170188 VAYDRKDLUFLJHY-UHFFFAOYSA-N 312.678 4.612 30 50 DJEA CC[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 4741374 AWTPOZOKWNQLSD-CVEARBPZSA-N 318.420 4.703 30 50 DJEA C/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1 12342935 IUJANYKPUDGDSI-UYRXBGFRSA-N 305.337 4.584 30 50 DJEA CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O 100302932 ZFVNBVQBIZJUEY-UHFFFAOYSA-O 300.507 4.849 30 50 DJEA in-vitro Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccc(Cl)cc1Cl 4602965 GFDDJZMBNHNQDH-CAOOACKPSA-N 309.152 4.961 30 50 DJEA C=C(Cl)COc1ccc2c(CCCC)cc(=O)oc2c1C 2987812 ITQDSRBILATJNJ-UHFFFAOYSA-N 306.789 4.575 30 50 DJEA CC[C@@H]1OCCC[C@H]1C(O)=Nc1nc(-c2cccs2)cs1 330266153 AAZVCCQXYQQOIU-PWSUYJOCSA-N 322.455 4.665 30 50 DJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253530725 SFXPZLCQRZASKK-OJZRKOCUSA-N 316.485 4.515 30 50 DJEA biogenic Cc1ccc(C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1 4088350 LUMYLYSCUIVWFN-UHFFFAOYSA-N 311.384 4.647 30 50 DJEA C/C(=N\OCc1cccnc1)[C@@H]1C[C@H]1c1c(F)cccc1Cl 2325749939 CXIIBKYEQZITEY-MSMKCDPXSA-N 318.779 4.570 30 50 DJEA Cc1nc(C#N)ccc1OCc1ccccc1-c1ccccc1 2325865838 RTCNTUSIPOHKAS-UHFFFAOYSA-N 300.361 4.508 30 50 DJEA CC[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 4741373 AWTPOZOKWNQLSD-HZPDHXFCSA-N 318.420 4.703 30 50 DJEA O=C1C=C(C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 1232548 XSVWYZRKTCROSD-UHFFFAOYSA-N 324.379 4.824 30 50 DJEA CC(C)[C@@](C)(Cc1ccc(Cl)cc1)/N=C(/O)C1CCOCC1 328593325 SGZRQTTVJMTLMV-GOSISDBHSA-N 323.864 4.680 30 50 DJEA CCCCC/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1 16310240 IDTVLVAQQGWAIV-MNDPQUGUSA-N 311.385 4.991 30 50 DJEA Cc1ccc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc1 507983 KNXRKMWFLHPDPS-ZHACJKMWSA-N 305.299 4.822 30 50 DJEA CN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1 4794754 QYPURTOLIAZLRZ-NTEUORMPSA-N 301.389 4.802 30 50 DJEA CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1=O 22061780 GGCUJPCCTQNTJF-FAOQNJJDSA-N 314.425 4.782 30 50 DJEA biogenic,in-vitro Cc1ccc(/N=C2\c3ccccc3C(=O)[C@@H]2C(=O)CC(C)C)cc1 101996671 ABOWQCDQLBKZFV-ABDBUPHLSA-N 319.404 4.544 30 50 DJEA CCCCCCCCCCNC(=O)CC[C@H](O)CCCCC 8426992 URWKRMHRSZZFEE-GOSISDBHSA-N 313.526 4.965 30 50 DJEA CCCc1ccc([C@@H](C)/N=C(/S)NC2CCCCC2)cc1 13751354 ANQGVGTXLLOAND-CQSZACIVSA-N 304.503 4.908 30 50 DJEA CN(C)/C=N/c1c(/N=N/c2ccccc2)c2ccccc2n1C 4729018 POKUDLWJPZPFIS-NFRJKQOXSA-N 305.385 4.815 30 50 DJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@]43CO3)[C@@]2(C)CC1 257360786 HECCEGWAJYZYKW-ZZAJFKAYSA-N 314.469 4.858 30 50 DJEA Cc1sc(NC(=O)c2ccccc2)c(C#N)c1-c1ccccc1 1055876 YAQGELUEAAFFDA-UHFFFAOYSA-N 318.401 4.848 30 50 DJEA Cc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 19879558 TXKZCSRZBBDMEV-JXMROGBWSA-N 301.183 4.654 30 50 DJEA CC(C)[C@@H]1CC[C@H](C)/C(=C/c2cnc(-c3ccccc3)nc2)C1=O 32606344 REOLXURCCWLSKQ-FWAGEJBCSA-N 320.436 4.798 30 50 DJEA CCCCCCN(C(=O)c1ccccc1)[C@@H](C#N)c1ccccc1 71770840 BBJCNVSAMDJEMA-FQEVSTJZSA-N 320.436 4.974 30 50 DJEA CC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1903864106 VRRHHTISESGZFN-WTNASJBWSA-N 312.453 4.644 30 50 DJEA CCCCCCCCNC(=S)Nc1ccc(C(C)=O)cc1 101356816 SKZPCQCTDZOADJ-UHFFFAOYSA-N 306.475 4.536 30 50 DJEA CCCCC(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1 4823180 ZLLUTIUDNFNSQN-BUHFOSPRSA-N 307.393 4.711 30 50 DJEA Cc1sc(NC(=O)c2cccc(C(F)(F)F)c2)c(C#N)c1C 5144839 CAZZHBYUHGLALY-UHFFFAOYSA-N 324.327 4.508 30 50 DJEA N#Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1 762965 ZGXFRDITPRHFEY-UHFFFAOYSA-N 314.344 4.603 30 50 DJEA Cc1ccc(C)c(/N=C/c2cc(Br)ccc2O)c1 100547 PFOPZHPQKNOVHY-RQZCQDPDSA-N 304.187 4.522 30 50 DJEA Cc1snc(SCc2ccc(Cl)cc2Cl)c1C#N 3015859 KYJMACKOHWVVPF-UHFFFAOYSA-N 315.250 4.922 30 50 DJEA CC(=O)Nc1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1 4582879 LMVVJVKOUAAPQE-SDNWHVSQSA-N 315.372 4.694 30 50 DJEA Cc1cc(OCCn2c(C)c(C#N)c3ccccc32)ccc1Cl 309822 BDQDQLNBIIZTOO-UHFFFAOYSA-N 324.811 4.862 30 50 DJEA CC1(C)OB(/C(=C/c2ccccc2)c2ccccc2)OC1(C)C 197249360 HGZKORGQZNCVQC-OBGWFSINSA-N 306.214 4.859 30 50 DJEA C=CCc1ccc(OCCOc2cccc(Cl)c2)c(OC)c1 2991011 BLJDVCPSONPTAI-UHFFFAOYSA-N 318.800 4.535 30 50 DJEA COc1cccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 5073067 NLJNNTCFDQFXKP-SOFGYWHQSA-N 307.176 4.898 30 50 DJEA CC(=O)/C(=C(/C)O)c1cc(C(C)(C)C)c(O)c(O)c1C(C)(C)C 101152888 PCWLBLVQTQSLCT-GXDHUFHOSA-N 320.429 4.571 30 50 DJEA C=C(C)c1cccc(NC(=O)c2ccc(F)c3cccnc23)c1 1439929805 IMGCQOFURKKDRZ-UHFFFAOYSA-N 306.340 4.659 30 50 DJEA CC(C)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 395962 XGVUCSIATCSZKJ-UHFFFAOYSA-N 316.441 4.575 30 50 DJEA N#CCC(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1 4105339 QIENNEURWOSKMG-UHFFFAOYSA-N 305.255 4.594 30 50 DJEA CCCCCCC[C@@H](Nc1ccccn1)n1nnc2ccccc21 102994277 HTKMDRYNAQVWSF-IBGZPJMESA-N 323.444 4.798 30 50 DJEA CSc1ccc(Oc2ccc(C#N)cc2Br)cc1 213917590 PVLIFHAKBBNRRX-UHFFFAOYSA-N 320.211 4.835 30 50 DJEA CCN1C=C(c2ccc3ccccc3n2)[C@@H](C#N)c2ccccc21 406369 YHJMLNDBAHERDL-KRWDZBQOSA-N 311.388 4.723 30 50 DJEA Oc1cccc(/N=C/c2ccc(/C=N/c3cccc(O)c3)cc2)c1 1512034 HFCQUMYVNXZYDL-JFMUQQRKSA-N 316.360 4.599 30 50 DJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccccc1Cl 1306192 QGMZQDSFJWFOAK-LICLKQGHSA-N 320.849 4.524 30 50 DJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cccc(Cl)c1C)C2 100278371 YLZFRSPISYLKDS-SCLBCKFNSA-N 303.833 4.969 30 50 DJEA O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1C=Nc1ccccc1N2 4413884 WUHAKYKCJOZYNG-ZDUSSCGKSA-N 322.795 4.869 30 50 DJEA CCCCCCCCCCCC[N+](C)(C)CCCC(=O)OC 100684568 QPRRMVZSBITXFM-UHFFFAOYSA-N 314.534 4.937 30 50 DJEA CC(C)c1csc([C@@H](C#N)C(=O)c2ccc3c(c2)CCCC3)n1 177751013 XZTBYAYATOIFNJ-INIZCTEOSA-N 324.449 4.635 30 50 DJEA O=C(/C=C/c1cccc(Oc2ccccc2)c1)c1ccncc1F 2325749253 JNDIOGYVTPKZLG-MDZDMXLPSA-N 319.335 4.909 30 50 DJEA C=C(C)[C@H]1CC=C(CN2CCN(c3cc(C)ccc3C)CC2)CC1 4980554 RVJIICXZNLNWOP-NRFANRHFSA-N 324.512 4.728 30 50 DJEA C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCC(C)C 7636231 XJRUPNBKQHDKIJ-UHFFFAOYSA-N 320.440 4.501 30 50 DJEA CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CCC#N)[C@@H]3CCC1 19228206 BTPJUAQXKVKBGT-LJQANCHMSA-N 321.468 4.545 30 50 DJEA CC(C)N(C(=O)c1ccccc1-c1ccc(F)c(C#N)c1)C(C)C 534649335 UQKZNTXSNDUEKL-UHFFFAOYSA-N 324.399 4.623 30 50 DJEA CO[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358503 UWXJGQPTBMQNOW-MUJBESKKSA-N 302.458 4.533 30 50 DJEA CC/N=C(/S)Nc1cc(Cl)ccc1Oc1ccccc1 8830242 SPIZDPODPAQGRM-UHFFFAOYSA-N 306.818 4.850 30 50 DJEA CCOc1ncc(C#N)c(-c2ccccc2)c1-c1ccc(C)cc1 1848444218 XIMYXCXMYGNFHM-UHFFFAOYSA-N 314.388 4.994 30 50 DJEA COc1ccc(/C=C/C(=O)c2cc(Cl)cc(Cl)c2O)cc1 4252546 GTHYQSNCONPEFQ-QPJJXVBHSA-N 323.175 4.604 30 50 DJEA CCCCCCCSc1nnc2c(n1)[nH]c1ccccc12 2851453 GYGBDQIEKRFDIH-UHFFFAOYSA-N 300.431 4.569 30 50 DJEA CCCCc1ccc(-c2csc(NC(=O)OC)c2C#N)cc1 6854093 MOMAKVVWOVVZBU-UHFFFAOYSA-N 314.410 4.808 30 50 DJEA CCOc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 434855 WOTLCDAYAVTOCR-INIZCTEOSA-N 307.393 4.528 30 50 DJEA CCN(CC)CCC[C@](C#N)(c1ccccc1Cl)C(C)C 2529365 ZQKAOJLAGPHAES-GOSISDBHSA-N 306.881 4.879 30 50 DJEA Cc1cccc(N=C(O)CNc2cc(Cl)cc(F)c2F)c1C 328598561 NDGCNGMHEKKRLE-UHFFFAOYSA-N 324.758 4.935 30 50 DJEA CCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 100730598 HRFNCVKOUIZYTL-UHFFFAOYSA-N 312.409 4.972 30 50 DJEA Cc1cc(O)ccc1N/C=C/C(=O)c1ccc(C(C)(C)C)cc1 1776110920 DSXDJEOIFBKONT-VAWYXSNFSA-N 309.409 4.807 30 50 DJEA C=C(C)C(=O)Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 6562760 TZNAGCCEDCKZMV-VHEBQXMUSA-N 310.313 4.525 30 50 DJEA C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1CC 13633511 CSTHTSWEEQLRRV-CZYKHXBRSA-N 321.464 4.796 30 50 DJEA CCCCCCCCCCCC[N+](C)(C)CC(=O)OCC 84756674 INBPRSAQDFIGRJ-UHFFFAOYSA-N 300.507 4.547 30 50 DJEA in-man Clc1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1 4528490 FPHQYBHFAYWQOC-VCHYOVAHSA-N 313.813 4.910 30 50 DJEA CC(C)[C@H]1CC[C@@H](C)/C(=C/c2cnc(-c3ccccc3)nc2)C1=O 32606341 REOLXURCCWLSKQ-HGAOIBMKSA-N 320.436 4.798 30 50 DJEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2)cc1 449081 WCQRUHHDHRDHFH-ZHACJKMWSA-N 316.198 4.566 30 50 DJEA Cc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)C2CC2)o1 2805120 DEEBHTROBUXRAY-MDZDMXLPSA-N 316.784 4.813 30 50 DJEA O=C(/C=C1\Nc2ccccc2N=C1c1ccccc1)c1ccccc1 5731500 RKCCHOOOPIHOND-HKWRFOASSA-N 324.383 5.000 30 50 DJEA C=CCn1c(-c2csc(C)c2-c2ccccc2)n[nH]c1=S 2536765 OPYPBMIYEQSDDE-UHFFFAOYSA-N 313.451 4.831 30 50 DJEA CCCCCCCCCCCC[C@H](C(=O)OCC)[N+](C)(C)C 100690021 JMFYTGVUDDMGME-GOSISDBHSA-N 314.534 4.935 30 50 DJEA N#Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 390093 QWMPQNGIGWLICX-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1 1702014 GLRHIFIUOXQKIX-CJLVFECKSA-N 300.405 4.723 30 50 DJEA N#CCSc1sc2c(Cl)ncnc2c1-c1ccccc1 4050317 ZVBCYBHDYPAQGS-UHFFFAOYSA-N 317.826 4.627 30 50 DJEA Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1Cl 86040454 CRQMYWJWTAPQRY-CAOOACKPSA-N 324.605 4.867 30 50 DJEA C/C=C/C=C/C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 4997284 VMYYUKHYQVDNMP-SVNBUDAPSA-N 317.388 4.654 30 50 DJEA N#Cc1c(F)cccc1[C@H](C#N)c1ccc(Cl)cc1Cl 169705 LXFAWDNBDVARHZ-LBPRGKRZSA-N 305.139 4.660 30 50 DJEA CCCCSc1nc(C)c(/C(O)=N/c2ccccc2)s1 2840788 BYDZMNNTTRUBBD-UHFFFAOYSA-N 306.456 4.980 30 50 DJEA CCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1 100300290 PKASJUFEBCSLNO-UHFFFAOYSA-N 319.445 4.943 30 50 DJEA COc1ccc(C(=O)/C=C/c2oc3cc(C)ccc3c2C)c(O)c1 4012698 PIBCCHFCJFFQPW-CMDGGOBGSA-N 322.360 4.660 30 50 DJEA biogenic Cc1ccc(C(=O)c2cc(C#N)c3c4ccccc4ccn23)cc1 2544948 UQTDVVLXMPNJCL-UHFFFAOYSA-N 310.356 4.504 30 50 DJEA CCN(CC)CC#CC[C@H](c1ccccc1)c1ccc(OC)cc1 1757004 XIVXEWUSMHSSDA-JOCHJYFZSA-N 321.464 4.562 30 50 DJEA Cc1ccc(C(=O)/C=C/Nc2cccc(C(F)(F)F)c2)cc1 449432 SVAJJKOCYLXAQQ-MDZDMXLPSA-N 305.299 4.822 30 50 DJEA CC/C(=N\N=C(/CC)c1ccc(OC)cc1)c1ccc(OC)cc1 71766972 MTWWTAHVOSVKBN-FLFKKZLDSA-N 324.424 4.717 30 50 DJEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](C)C3)cc1 4857107 OSPMLCROBIZOAT-QKKBWIMNSA-N 318.420 4.827 30 50 DJEA Cc1ccc2c(c1)N[C@H](c1ccco1)C1=C(CC(C)(C)CC1=O)N2 182836 WASHMSIIKQAWNO-LJQANCHMSA-N 322.408 4.810 30 50 DJEA O=C1/C(=C\c2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21 31947445 XJDKPLZUXCIMIS-LDVBQKTRSA-N 317.432 4.930 30 50 DJEA in-vitro CCCCCCc1cc(/C(CCCCC)=N/O)c(O)cc1O 5418459 WQZJFISJIUGOCZ-KNTRCKAVSA-N 307.434 4.979 30 50 DJEA N#Cc1cccc(NC(=O)Nc2ccc(Cl)cc2Cl)c1 398096 WEOKVMARZFZOBO-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA C[C@]1(c2ccc(C#N)cc2)Nc2ccc(Cl)cc2[C@@H]2OCC[C@H]21 230044438 BCQBKFAFNVIXKK-NZSAHSFTSA-N 324.811 4.630 30 50 DJEA FC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F 6827663 FAEGGADNHFKDQX-UHFFFAOYSA-N 300.042 4.532 30 50 DJEA in-vitro CCC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 13304242 UWBQKEUMMHOFLM-WWKJQXFQSA-N 308.425 4.709 30 50 DJEA N#Cc1cccc(Nc2ccc(-c3cccc(F)c3F)cn2)c1 2356166756 MHUOVIAPPCNIDH-UHFFFAOYSA-N 307.303 4.642 30 50 DJEA N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1S 33781593 GBQQECBHJWPMJK-UHFFFAOYSA-N 312.394 4.777 30 50 DJEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 229898612 IHJZCTUBTNCCLJ-HXBHQWNLSA-N 322.452 4.955 30 50 DJEA CC(C)(C)c1ccc(-c2nc(C#N)c(N3CCCCC3)o2)cc1 615022 XGWVAWCJXWOOLV-UHFFFAOYSA-N 309.413 4.501 30 50 DJEA O=C(/C=C\Nc1ccccc1O)c1ccc(Cl)c(Cl)c1 100800169 NAEKXXNQJRPGFH-FPLPWBNLSA-N 308.164 4.508 30 50 DJEA CCCc1cc(N[C@@H](C)CC)n2c(nc3ccccc32)c1C#N 91849 GTNCGHTYVKUQEL-ZDUSSCGKSA-N 306.413 4.522 30 50 DJEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)o1 504072 KOGCTZKGWFPLTN-IBGZPJMESA-N 322.408 4.810 30 50 DJEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106651 GLDFLUORLAGBED-FQEVSTJZSA-N 304.393 4.581 30 50 DJEA C=CCOc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 4842771 SSYBVZPXCGPQQX-UHFFFAOYSA-N 322.191 4.811 30 50 DJEA O=C(/C=C\c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 4582459 VBSFJEXNLVCUPB-WAPJZHGLSA-N 322.147 4.798 30 50 DJEA COc1ccc(Sc2ccc(C(F)(F)F)cc2C#N)cc1 1404350 MWBAAKWAOCRHID-UHFFFAOYSA-N 309.312 4.737 30 50 DJEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cccc2ccccc12 1422991 JOZWECGYHFDJFV-MRXNPFEDSA-N 320.388 4.514 30 50 DJEA CC(C)(/N=C(/O)[C@@H]1CC12CCCC2)/C(O)=N/CC1CCCCC1 329016724 QUGOSOXGQHIIQT-HNNXBMFYSA-N 320.477 4.839 30 50 DJEA C=C(C)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 403720 QEQIQMVFGPRCTJ-UHFFFAOYSA-N 306.361 4.723 30 50 DJEA biogenic COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2Cl)cc1 449551 BKSDASLTGOPEEX-MDZDMXLPSA-N 322.191 4.811 30 50 DJEA C[C@@H](CCC#N)Sc1nnc(-c2ccc3ccccc3c2)o1 252489513 JSFAZGKIJCDMAL-LBPRGKRZSA-N 309.394 4.674 30 50 DJEA Cc1ccc(/N=C/c2cc(Br)ccc2O)c(C)c1 100031213 ATQUIEPFSWEXFW-RQZCQDPDSA-N 304.187 4.522 30 50 DJEA N#Cc1cc(Cl)cc(NC2CC(c3cc(F)cc(F)c3)C2)c1 2325829219 CKLAHXOOWFWWKY-UHFFFAOYSA-N 318.754 4.848 30 50 DJEA COc1ccc(Cl)cc1/C=C1/Sc2ccccc2C1=O 437848 PZUSPGYJGYUQGF-OQLLNIDSSA-N 302.782 4.678 30 50 DJEA O=C1/C(=C/c2ccccc2F)CSc2ccc(Cl)cc21 4060867 NWMLGCXELBLUDF-YRNVUSSQSA-N 304.773 4.851 30 50 DJEA Cc1sc(NC(=O)Nc2ccccc2Cl)c(C#N)c1C 17031262 RVMYVQMRNGZXSU-UHFFFAOYSA-N 305.790 4.534 30 50 DJEA Cc1ccnc(N/C=C\C(=O)c2ccc(-c3ccccc3)cc2)c1 137658377 AEMJAGHXBBUJJZ-OWBHPGMISA-N 314.388 4.866 30 50 DJEA Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1[N+](=O)[O-] 4110189 ZZZRTFVXVVEQGQ-ZDUSSCGKSA-N 321.163 4.866 30 50 DJEA C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497962 RWBRUCCWZPSBFC-GAQVFZABSA-N 316.485 4.515 30 50 DJEA Cc1sc(N/N=C/c2ccco2)nc1-c1ccc(Cl)cc1 4530433 VQBMVGRZAXBUNO-RQZCQDPDSA-N 317.801 4.811 30 50 DJEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1 100128177 YFHWURMNGPHXAN-HNNXBMFYSA-N 302.377 4.524 30 50 DJEA C[C@H]1CCCCN1Cc1ccc(CNc2ccc(C#N)cc2)cc1 603857745 QYBRRAITRUJDKV-KRWDZBQOSA-N 319.452 4.545 30 50 DJEA Cc1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 2156149 RGJOIKWWJRXZQP-CAOOACKPSA-N 309.152 4.961 30 50 DJEA O=C(Cc1ccccc1)Oc1ccc(/N=C/c2cccs2)cc1 100430806 JKKRSJFVZLWASV-XSFVSMFZSA-N 321.401 4.647 30 50 DJEA COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1 3998043 MLJPSPKBQRTVGK-JLHYYAGUSA-N 318.372 4.753 30 50 DJEA in-vivo C[C@@H](N[C@H]1CC2(CCC2)Oc2ccccc21)c1cccc(C#N)c1 610830517 YJVCSIOQFOPUGZ-BEFAXECRSA-N 318.420 4.655 30 50 DJEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(O)cc1 4475664 CTGQVQDKNZYGGO-DEDYPNTBSA-N 323.421 4.660 30 50 DJEA CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O 13415989 GGCUJPCCTQNTJF-FRCNGJHJSA-N 314.425 4.782 30 50 DJEA endogenous,world CCCc1ccc([C@H](C)/N=C(/S)NC2CCCCC2)cc1 13751355 ANQGVGTXLLOAND-AWEZNQCLSA-N 304.503 4.908 30 50 DJEA N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N 20389414 DTFPADSQKJTDTO-UHFFFAOYSA-N 305.768 4.523 30 50 DJEA C[C@H](Nc1ccc(C#N)cc1Cl)c1ccc2c(c1)CCCO2 2325871773 YVUAWMQOVQMUJE-LBPRGKRZSA-N 312.800 4.710 30 50 DJEA C=CCNCCCOc1ccc(C(C)(C)c2ccccc2)cc1 3461097 JVFUNOJJRFQCJP-UHFFFAOYSA-N 309.453 4.557 30 50 DJEA O=C(/C=C/c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 5401148 UQFAVOCAIJKLFB-VOTSOKGWSA-N 317.175 4.766 30 50 DJEA O=C1C=Cc2ccccc2[C@]12CCc1c(ccc3ccccc13)O2 22228592 JFGGMNXZVWFXNM-JOCHJYFZSA-N 312.368 4.656 30 50 DJEA CCOc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1 304593 FLRQJNFRUXTDAH-VAWYXSNFSA-N 301.773 4.547 30 50 DJEA CCCCCCCCCC[C@H](C(=O)OCCCC)[N+](C)(C)C 100690063 GSOLEEFPQPYCOM-GOSISDBHSA-N 314.534 4.935 30 50 DJEA O=C(/C=C\Nc1cccc(O)c1)c1ccc(Cl)c(Cl)c1 4706737 RCUQWIXFQIVFGZ-SREVYHEPSA-N 308.164 4.508 30 50 DJEA C/C(=N\OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1 5223232 DSGUUCKFTJMEJZ-VXLYETTFSA-N 322.792 4.547 30 50 DJEA Cc1ccc(C)c([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)c1 13931292 PTHJAJWSGGLIBE-CQSZACIVSA-N 316.445 4.579 30 50 DJEA N#Cc1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1 398213 NWJUYMHJHPFSIV-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA CC[C@H]1OCCC[C@H]1C(O)=Nc1nc(-c2cccs2)cs1 330266155 AAZVCCQXYQQOIU-ZYHUDNBSSA-N 322.455 4.665 30 50 DJEA C=CCn1cnc(-c2ccccc2)c1-c1ccc2onc(C)c2c1 65462382 FHCBDDSJMYWOHI-UHFFFAOYSA-N 315.376 4.853 30 50 DJEA Cc1cc(C)cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 588410 DSNCUMQTZRMJLZ-NSHDSACASA-N 324.449 4.614 30 50 DJEA FC(F)(F)C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 59442218 MEJBVGIZGKKPCW-UHFFFAOYSA-N 320.048 4.560 30 50 DJEA in-vitro Cc1ccc(-c2cc(-c3ccccc3Cl)[nH]c(=O)c2C#N)cc1 4002337 UVUFOWYQAYOLAZ-UHFFFAOYSA-N 320.779 4.542 30 50 DJEA CCCCCCCCCCCCCC(=O)NCCCN(C)C 72399333 IFYDWYVPVAMGRO-UHFFFAOYSA-N 312.542 4.755 30 50 DJEA in-vitro C=CCN(CC=C)Cc1nc(-c2cccc3ccccc23)oc1C 11879556 YZTIRIDFYMMKPL-UHFFFAOYSA-N 318.420 4.977 30 50 DJEA COc1ccc(/C=C2/CC/C(=C\c3ccc(OC)cc3)C2=O)cc1 17819281 DWPJEPVQLUJRMB-SIJTWYJSSA-N 320.388 4.534 30 50 DJEA C=CCN(CC=C)CCOc1ccc(Cl)c2ccccc12 20272263 IRMFEAHKOSTALE-UHFFFAOYSA-N 301.817 4.546 30 50 DJEA CC(/C=C/c1ccccc1[N+](=O)[O-])=N\N=C/C=C/c1ccccc1 257345846 LDIRFNKQPXLQOP-AJDTZPQJSA-N 319.364 4.768 30 50 DJEA O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Br)cc1 4091617 HYCQSDMDGCPEPI-XCVCLJGOSA-N 321.601 4.999 30 50 DJEA Cc1ccccc1[C@H](C)CNc1oc(-c2ccccc2)nc1C#N 227155225 GILBDHINWLXRQR-OAHLLOKOSA-N 317.392 4.737 30 50 DJEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](C)C3)cc1 4857113 OSPMLCROBIZOAT-SZNDQCEHSA-N 318.420 4.827 30 50 DJEA O=C1C[C@H](c2ccc(Cl)cc2)CC2=C1C=Nc1ccccc1N2 4413881 WUHAKYKCJOZYNG-CYBMUJFWSA-N 322.795 4.869 30 50 DJEA Oc1ccccc1/C=N/c1ccc(/N=C/c2ccccc2O)cc1 16891020 CJTQTLHLELHKEM-JFMUQQRKSA-N 316.360 4.599 30 50 DJEA C=CCc1ccc(OC(=O)Nc2ccc(Cl)cc2)c(OC)c1 243971 SLKBEMHIIQPJPT-UHFFFAOYSA-N 317.772 4.688 30 50 DJEA COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1Cl 4089514 QZSCHWOJPUBHJQ-KRXBUXKQSA-N 307.176 4.898 30 50 DJEA CCN(CC)[P+](N=[N+]=[N-])(N(CC)CC)N(C)c1ccccc1 4557262 FGZUPOYZZHQSEZ-UHFFFAOYSA-N 323.405 4.794 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCc3ccccc32)c1 287215 YIMJABORWWKHPK-UHFFFAOYSA-N 320.436 4.727 30 50 DJEA O=[N+]([O-])c1ccc(C=Nc2ccc3[nH]c4ccccc4c3c2)cc1 254313913 VKMLGSSRNFDXJE-UHFFFAOYSA-N 315.332 4.980 30 50 DJEA O=C1C=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2C2=C(C3CCC2CC3)C12CCCC2 101052425 ZOIAUAKRMIASQM-LCDUPYAMSA-N 306.449 4.851 30 50 DJEA Cc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)cs2)cc1 4844027 RCGKARQRRRHRTL-YBFXNURJSA-N 307.422 4.873 30 50 DJEA CC1(C)OB(CCn2c3ccccc3c3ccccc32)OC1(C)C 198086289 NTUZDLWSQJRXAM-UHFFFAOYSA-N 321.229 4.887 30 50 DJEA CN(C)/C=C/C(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 1394536 MATDNLPOOICNFI-BQYQJAHWSA-N 310.180 4.511 30 50 DJEA C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3[nH]cc(c13)C2 1430470 BZNPVEPVDCALJY-UHFFFAOYSA-N 306.321 4.501 30 50 DJEA CC(C)(C)c1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 2865723 DWQBXFNVWHRBRM-UHFFFAOYSA-N 321.380 4.716 30 50 DJEA CCC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 15924323 UWBQKEUMMHOFLM-FCJYPPFASA-N 308.425 4.709 30 50 DJEA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 4825145 JGHKTHVEAHZVGI-KRXBUXKQSA-N 322.147 4.798 30 50 DJEA O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1 33745459 KCLBODQDAWQYPQ-KTAJNNJTSA-N 321.159 4.618 30 50 DJEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2ccc3ccccc3c21 1775964984 OVTPHLVPFMBDEK-YVLHZVERSA-N 322.747 4.815 30 50 DJEA C=C(C1CC1)N(Cc1ccccc1)C(=O)c1ccc(Cl)cc1 245642 LVOYLMZXCRBAER-UHFFFAOYSA-N 311.812 4.906 30 50 DJEA Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccccc1 387048 PABMVYABRUJLJT-UHFFFAOYSA-N 310.356 4.504 30 50 DJEA C=C(C)COc1ccc(NC(=O)c2ccccc2Cl)cc1 9812826 RQINCDKRIRBZQH-UHFFFAOYSA-N 301.773 4.547 30 50 DJEA N#Cc1nccnc1Nc1ccc(Oc2ccccc2Cl)cc1 170618521 GWUWBMCSPPGBGX-UHFFFAOYSA-N 322.755 4.538 30 50 DJEA CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1 1776110932 WPUXFANPJCLQPV-OUKQBFOZSA-N 324.380 4.701 30 50 DJEA CCCCCCC[C@H](Nc1ccccn1)n1nnc2ccccc21 102994278 HTKMDRYNAQVWSF-LJQANCHMSA-N 323.444 4.798 30 50 DJEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 107449 BZUBSQJFUFMABO-LJQANCHMSA-N 324.811 4.926 30 50 DJEA Cc1nn(C(C)(C)C)cc1[C@@H](C)Nc1ccc(C#N)c(Cl)c1 130558854 QPXVDISRLRICBF-LLVKDONJSA-N 316.836 4.645 30 50 DJEA C[Si](C)(C)C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 169794803 SKOOLTNOOKPCAJ-UHFFFAOYSA-N 310.313 4.953 30 50 DJEA CCCCCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 4036602 PPAZSZDOURUFBG-UHFFFAOYSA-N 324.815 4.654 30 50 DJEA Brc1ccc(/C=N/c2nc3c(s2)CCCC3)cc1 15776658 QXQRJHMZJJVDCP-CXUHLZMHSA-N 321.243 4.535 30 50 DJEA O=C(/C=C/Nc1cccc(O)c1)c1ccc(-c2ccccc2)cc1 304252 AUYOMYSBPRQSGR-BUHFOSPRSA-N 315.372 4.868 30 50 DJEA C=CCn1c(COc2cccc3ccccc23)nc2ccccc21 12379163 PFAQNEISHFYLQB-UHFFFAOYSA-N 314.388 4.955 30 50 DJEA O=C(C=C(c1ccccc1)c1ccccc1)c1ccccc1O 252498404 RBEVHUXRQDVNLR-UHFFFAOYSA-N 300.357 4.707 30 50 DJEA CCOC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)CC)C2 433895 JAOKTLCWRDRZFX-NSHDSACASA-N 320.458 4.729 30 50 DJEA Cc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1 25560195 YFTCPKKNPDNBQQ-VXLYETTFSA-N 311.385 4.704 30 50 DJEA N#Cc1c(-c2ccccc2)c[nH]c1/N=C/c1ccc(Cl)cc1 3108064 ARVUYNYLFVWSFD-SRZZPIQSSA-N 305.768 4.957 30 50 DJEA CCCCCCCCOc1ccc(C(=O)NCCCC)c(O)c1 100684530 DXYFQQQZGRUVDB-UHFFFAOYSA-N 321.461 4.661 30 50 DJEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cccc2ccccc12 1422992 JOZWECGYHFDJFV-INIZCTEOSA-N 320.388 4.514 30 50 DJEA CO[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358506 UWXJGQPTBMQNOW-YRYYUTHUSA-N 302.458 4.533 30 50 DJEA N#Cc1ccc(N2CCC[C@H]2c2ccco2)cc1C(F)(F)F 116262508 KVGDTYAIVCUTOP-AWEZNQCLSA-N 306.287 4.512 30 50 DJEA N#Cc1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 497648462 TUQZMGJSEIQGJP-UHFFFAOYSA-N 324.283 4.636 30 50 DJEA CCc1c(C)sc(NC(=O)Nc2ccc(Cl)cc2)c1C#N 1516981 HPACQZZNBKBPHB-UHFFFAOYSA-N 319.817 4.788 30 50 DJEA CCN(CC)CCC[C@@](C#N)(c1ccccc1Cl)C(C)C 6462752 ZQKAOJLAGPHAES-SFHVURJKSA-N 306.881 4.879 30 50 DJEA C=CCOC(=O)c1ccc(OCc2ccccc2C)c(Cl)c1 216812627 YCNRULKEDSBTJB-UHFFFAOYSA-N 316.784 4.570 30 50 DJEA C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2 5006079 AAYWZUWKFAOYGC-KGENOOAVSA-N 316.360 4.588 30 50 DJEA CC1=NOC(=O)/C1=C\c1ccc(-c2cc(Cl)ccc2Cl)o1 13124905 YDZWCYQLYKMZKK-XFFZJAGNSA-N 322.147 4.570 30 50 DJEA N#CC1(N[C@H](Cc2ccccc2)c2ccccc2)CCCCC1 19865006 IQNHVFARIQOGHH-HXUWFJFHSA-N 304.437 4.786 30 50 DJEA C[C@@]12CCCC[C@H]1CC/C(=C\OC/C=C\[Si](C)(C)C)C2=O 1501069178 RHYLIPWTMJDNQX-HBQDFFOLSA-N 306.522 4.880 30 50 DJEA Clc1cccc(/C=N/Nc2cccc3cccnc23)c1Cl 5945674 REPNBYATQRWIGQ-KEBDBYFISA-N 316.191 4.988 30 50 DJEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)c(Cl)c2)cc1 16183047 OMDHGEYFOYVXKQ-PKNBQFBNSA-N 319.763 4.686 30 50 DJEA C#CC[C@@H](NCc1nc(-c2cccs2)oc1C)c1ccccc1 775405022 TVSMYEZWTYPLIN-MRXNPFEDSA-N 322.433 4.566 30 50 DJEA Cc1ccc(Cl)cc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 2171276 DMUMBHHSRQOIBV-CAOOACKPSA-N 309.152 4.961 30 50 DJEA C=CCc1cccc(Cl)c1OCCCN1CCCCCC1 2839082 XDDDKYGRILFCMF-UHFFFAOYSA-N 307.865 4.713 30 50 DJEA Cc1ccc2occ(/C=C/C(=O)c3ccc(Cl)cc3)c(=O)c2c1 4348894 MTNDIQBMIIEEKN-VMPITWQZSA-N 324.763 4.651 30 50 DJEA O=C(Nc1c(Cl)cccc1Cl)ON=C1CCCCC1 4583120 XEIUYLYLJJYSKD-UHFFFAOYSA-N 301.173 4.862 30 50 DJEA Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(Cl)cc1 20293954 ZNBZECMZBOSWKX-UHFFFAOYSA-N 319.795 4.831 30 50 DJEA O=C1/C(=C\c2ccccc2)[C@H](NC2CCCCC2)c2ccccc21 31947449 XJDKPLZUXCIMIS-WOHXKIKESA-N 317.432 4.930 30 50 DJEA in-vitro Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br 449391 DFUPWOOQMQSUNB-MDZDMXLPSA-N 316.198 4.566 30 50 DJEA CC(C)=CCC/C(C)=C\C=N\NC(=S)Nc1ccc(C)cc1 2133387 BVWGZVHOPGESQA-WAZQMIMHSA-N 315.486 4.960 30 50 DJEA Fc1c(C(F)(F)F)ccc(Br)c1C(F)(F)F 261509042 ZIXROEIDJMWQNZ-UHFFFAOYSA-N 310.994 4.626 30 50 DJEA Cc1cccc([C@H](C#N)c2ncc(C(F)(F)F)cc2Cl)c1 1385486 FMJSLWFMDBFGMP-LBPRGKRZSA-N 310.706 4.718 30 50 DJEA CC[C@@H](/N=C(\S)NCc1ccc(F)cc1)c1ccc(C)cc1 7373889 HTVCOQMBSKHZJL-QGZVFWFLSA-N 316.445 4.661 30 50 DJEA C=CCc1cc(Cl)ccc1OCCCCN1CCC[C@H](C)C1 2823345 NTYJHIIDXRXLPH-INIZCTEOSA-N 321.892 4.959 30 50 DJEA Fc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)cc2)cc1 49946765 OROSXRIWOQFUHV-UHFFFAOYSA-N 314.334 4.764 30 50 DJEA O=C1c2ccccc2NC2(CCCCC2)N1N=C1CCCCC1 460114 IUPDPJRJVKUPMI-UHFFFAOYSA-N 311.429 4.535 30 50 DJEA COc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)cc1 5069252 FOCNFYCGKLFYJM-JXMROGBWSA-N 307.176 4.898 30 50 DJEA Cc1ccc(/N=C2\CCCN2C(=S)Nc2ccccc2)cc1 102265033 WSBLWXWHXPHJJN-HTXNQAPBSA-N 309.438 4.518 30 50 DJEA O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21 31947447 XJDKPLZUXCIMIS-MEPUESOJSA-N 317.432 4.930 30 50 DJEA in-vitro CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2O 138429651 BLUCWOJJYVHVNH-UHFFFAOYSA-N 312.409 4.584 30 50 DJEA biogenic N#Cc1nc(-c2ccc(F)cc2)oc1SCc1ccccc1 1775974951 AFGGOBWBJKNRSP-UHFFFAOYSA-N 310.353 4.645 30 50 DJEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(Cl)cc1Cl 6492614 DVGYKHUQCDMURB-JXMROGBWSA-N 307.180 4.587 30 50 DJEA CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 31158350 JJGYRVZPUJUFTR-UHWHQUHESA-N 320.473 4.855 30 50 DJEA biogenic CC(/C=C1/SC[C@](C)(O)N1c1ccccc1)=Nc1ccccc1 334157280 XMAGPDXIOMDNKB-MTFIYRBLSA-N 324.449 4.582 30 50 DJEA CCCC[C@H](CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1 205974959 ZQQJWALJWJYJDR-AWEZNQCLSA-N 322.323 4.806 30 50 DJEA CC1(C)[C@H]2CC[C@@H]2[C@@]2(c3ccccc3)O[C@@]12Cc1ccccc1 71785931 VYVHUHVDCLKXML-BLKABHOGSA-N 304.433 4.960 30 50 DJEA CCOc1ccc(OC)cc1/N=C/c1c(O)ccc2ccccc12 100220363 LLDALXYLPTZJAA-FYJGNVAPSA-N 321.376 4.703 30 50 DJEA CCCCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1 202126192 QGVDWQHOZUDLGM-UHFFFAOYSA-N 322.323 4.950 30 50 DJEA in-vitro c1ccc(N=NC(=NNc2ccccn2)c2ccccc2)cc1 252680175 WYVPQXUKAWCQMU-UHFFFAOYSA-N 301.353 4.639 30 50 DJEA C=C1CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1 238123380 QQNVPWZWINGZHR-UHFFFAOYSA-N 311.422 4.657 30 50 DJEA C#CCCC1(CCC(=O)Nc2ccc(-c3ccsc3)cc2)N=N1 1875381913 LBUSUQHBEPQIPP-UHFFFAOYSA-N 323.421 4.709 30 50 DJEA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 4428529 RJKFOVLPORLFTN-LEKSSAKUSA-N 314.469 4.724 30 50 DJEA endogenous,fda CC[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 4741371 AWTPOZOKWNQLSD-JKSUJKDBSA-N 318.420 4.703 30 50 DJEA O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1 4775444 FJVYPOJATLHZEX-FNORWQNLSA-N 322.147 4.798 30 50 DJEA Oc1ccc(N=Cc2ccc(C=Nc3ccc(O)cc3)cc2)cc1 254826610 WPKCAAZPBXYJCW-UHFFFAOYSA-N 316.360 4.599 30 50 DJEA CSC(=S)N/N=C/c1ccc2cc3ccccc3cc2c1 155607 FGPVCCRUCXLQHK-WOJGMQOQSA-N 310.447 4.564 30 50 DJEA Cc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)s1 432801 CJRMNAHSQNRQDA-XSFVSMFZSA-N 304.418 4.928 30 50 DJEA C#CCN(Cc1nc(-c2ccccc2C)oc1C)C1CCCCC1 14965749 NIWYRCXSEPVCLK-UHFFFAOYSA-N 322.452 4.726 30 50 DJEA CC(C)=CCC[C@@H](C)C/C=N/NC(=S)NC1CCCCC1 17032039 FRSWLPGPACIMNS-COYFKBPASA-N 309.523 4.542 30 50 DJEA N#Cc1ccccc1CN(Cc1cccnc1)C1CCCCCC1 63845042 MUCXVZWHLJARSB-UHFFFAOYSA-N 319.452 4.678 30 50 DJEA Cc1cc(Cl)ccc1Oc1cc(C(F)(F)F)cnc1C#N 1392197 FGIIPNJWCBQFCZ-UHFFFAOYSA-N 312.678 4.726 30 50 DJEA C[C@@H](Nc1ccc(C#N)cc1Cl)c1ccc2c(c1)CCCO2 2325871772 YVUAWMQOVQMUJE-GFCCVEGCSA-N 312.800 4.710 30 50 DJEA COc1ccc(OC)c(/N=C/c2ccc(Cl)c(Cl)c2)c1 2171382 PCZWTQIKZQCDLQ-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA CCSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 58771 ZUBIOCRNIJZQKZ-UHFFFAOYSA-N 314.357 4.813 30 50 DJEA FC(F)(F)c1ccc(/C=N/Nc2nc3ccccc3s2)cc1 4419355 QVYLJANSOBKBCU-DJKKODMXSA-N 321.327 4.761 30 50 DJEA C/C(=N\O)[C@H](c1ccccc1)n1c(C)nc(C)c1-c1ccccc1 5351810 YRPKGWMKGXBWLW-INKLHFNDSA-N 319.408 4.606 30 50 DJEA CCOc1nc(-c2cccc(C)c2)cc(-c2ccccc2)c1C#N 401066 XWGFIABDBFIKMB-UHFFFAOYSA-N 314.388 4.994 30 50 DJEA CCOc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 434856 WOTLCDAYAVTOCR-MRXNPFEDSA-N 307.393 4.528 30 50 DJEA C=CCC(CC=C)(NC(=O)c1cccc(C)c1)c1ccccc1 1022086 SRBRTINPZCUJON-UHFFFAOYSA-N 305.421 4.773 30 50 DJEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](C)C3)cc1 4857104 OSPMLCROBIZOAT-LHSJRXKWSA-N 318.420 4.827 30 50 DJEA CC(C)(C)c1ccc2c(c1)c1c3n2CCN(CCC#N)[C@H]3CCC1 19228209 BTPJUAQXKVKBGT-IBGZPJMESA-N 321.468 4.545 30 50 DJEA C=CCn1c(-c2cccc(Br)c2)nc2ccccc21 572631 YKKJYTXBDYEQPQ-UHFFFAOYSA-N 313.198 4.652 30 50 DJEA CCCCCCc1cc(/C(C)=N/O)c(O)cc1OCCCC 5418478 AHALITSFNLXVMY-XMHGGMMESA-N 307.434 4.892 30 50 DJEA CSc1nc(C)c(C(C)=O)c(-c2ccc(Cl)cc2)c1C#N 315550 HWZCXNCHLWIYST-UHFFFAOYSA-N 316.813 4.507 30 50 DJEA COc1ccc(/C=N/c2cccc(Cl)c2Cl)cc1OC 2171443 DGUGYEORJZFZRZ-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C/CO 257407979 DOYKMKZYLAAOGH-KFVHJBEVSA-N 320.473 4.569 30 50 DJEA biogenic CC[C@H]1OCCC[C@@H]1C(O)=Nc1nc(-c2cccs2)cs1 330266147 AAZVCCQXYQQOIU-CMPLNLGQSA-N 322.455 4.665 30 50 DJEA C=C1[C@@H](C(C)C)CC[C@]1(C)COC(=O)[C@@H](OC)c1ccccc1 43762560 LJQSYXGJBCQPQW-WSTZPKSXSA-N 316.441 4.546 30 50 DJEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccccc1 4954130 FQXGNUDWMBVDCC-PTNGSMBKSA-N 311.431 4.590 30 50 DJEA N#Cc1cccc2c1CC[C@@H]2N[C@H]1CCSc2c(F)cccc21 2325773670 MEFWZNNPTAFIAX-ROUUACIJSA-N 324.424 4.511 30 50 DJEA C=CCN(CC=C)CCOc1cccc(Oc2ccccc2)c1 20293436 DKKHIPRRJVYCJS-UHFFFAOYSA-N 309.409 4.532 30 50 DJEA O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1 4010009 QKPZPUDBHPOCTB-PKNBQFBNSA-N 319.316 4.751 30 50 DJEA C=CCn1c([C@H](C)Oc2cc(C)c(Cl)c(C)c2)n[nH]c1=S 19737336 LIZUBNKKKIEKQN-NSHDSACASA-N 323.849 4.537 30 50 DJEA C=C(C)COc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1 83676 MLLZKUQZGFNQNG-UHFFFAOYSA-N 308.333 4.753 30 50 DJEA biogenic C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(C)cc1 4348584 QESPQRKOJDONCI-XQNSMLJCSA-N 316.408 4.597 30 50 DJEA C[C@H](Nc1oc(/C=C/c2ccccc2)nc1C#N)c1ccccc1 4186472 NDQXUQOWPIYZGK-LHNRBYRGSA-N 315.376 4.890 30 50 DJEA CC(C)(C)OC(=O)Nc1c(F)c(F)c(N=[N+]=[N-])c(F)c1F 22053460 QHWSSUUXMVEFHZ-UHFFFAOYSA-N 306.219 4.532 30 50 DJEA in-vitro N#Cc1cccc2c1CC[C@H]2N[C@H]1CCSc2c(F)cccc21 2325773668 MEFWZNNPTAFIAX-MSOLQXFVSA-N 324.424 4.511 30 50 DJEA C=CCO[C@@H](c1ccccc1)c1nc2ccccc2n1CC=C 5042129 NBXGDDCWQYVEJL-IBGZPJMESA-N 304.393 4.514 30 50 DJEA CSc1ccc(/C=N/N=C/c2ccc(SC)cc2)cc1 2059571 FOQIYAFYRAQLKK-JYFOCSDGSA-N 300.452 4.583 30 50 DJEA N#C[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 15769379 NZIHREWVSWLSLW-QFIPXVFZSA-N 312.416 4.954 30 50 DJEA CCC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 100438676 UWBQKEUMMHOFLM-IZWBCIBGSA-N 308.425 4.709 30 50 DJEA Cc1ccc(C(=O)/C=C\Nc2ccccc2Br)cc1 455997 TVQKMPGOMNAIRV-KHPPLWFESA-N 316.198 4.566 30 50 DJEA C=CCn1c2ccccc2c2cc(C(=O)C(F)(F)F)ccc21 2875131 NQVKHGUGNNPKLD-UHFFFAOYSA-N 303.283 4.726 30 50 DJEA O=C1/C(=C/c2ccc(Cl)c(Cl)c2)COc2ccccc21 4050580 XGSNGENKFDYQGH-YRNVUSSQSA-N 305.160 4.652 30 50 DJEA C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1 9015834 LFCHRQPHDAUMER-XCLFUZPHSA-N 304.393 4.518 30 50 DJEA CC1=C2C[C@@]3(C)CCC(C(C)C)=C3C(=O)C[C@]2(C)CCC1=O 71786245 PBFZVFFGSNDBBL-VQTJNVASSA-N 300.442 4.788 30 50 DJEA Cc1nc(S[C@H](C)C#N)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 249098820 AWKJIHQZJOJAAI-QPHLWMPCSA-N 303.475 4.501 30 50 DJEA O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1 4795882 IXRSRSAIQNFEBQ-DHZHZOJOSA-N 303.317 4.644 30 50 DJEA O=C(/C=C/Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1 315439 ZRNTZNVKQDEBDA-BQYQJAHWSA-N 310.155 4.941 30 50 DJEA C(#CCN1CCCCC1)CC(c1ccccc1)c1ccccc1 1821424 GRHWJCIDSYLNPJ-UHFFFAOYSA-N 303.449 4.698 30 50 DJEA [N-]=[N+]=Nc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 4981830 IKEALVBHOHGNAQ-UHFFFAOYSA-N 324.727 4.570 30 50 DJEA Cc1ccc(Oc2nccc(NCc3ccccc3)c2C#N)cc1 22781175 QLQUGYMKOWYIFN-UHFFFAOYSA-N 315.376 4.666 30 50 DJEA C=CCOc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1773881 IRVSNZYGCMWECT-UHFFFAOYSA-N 322.360 4.767 30 50 DJEA CCCCCCCCCCCCCCCCC(=O)NCCO 59696281 GCCFMSAXQJECNH-UHFFFAOYSA-N 313.526 4.966 30 50 DJEA in-vitro O=C(/C=C/c1cc(-c2cccs2)cs1)c1ccncc1F 2325749262 UDHPAVAPRUPQHG-ONEGZZNKSA-N 315.394 4.907 30 50 DJEA N#Cc1ccccc1NC(=O)Nc1c(Cl)cccc1Cl 398094 OUEWHBFEUZQACV-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA C(=N/Nc1ccccc1)\c1ccccc1/C=N/Nc1ccccc1 5257084 SQXPRCTUFAEICQ-YHARCJFQSA-N 314.392 4.579 30 50 DJEA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@H]4[C@H]3C[C@@H]3O[C@@]32C1 257346178 TZWWSSIPDKXTCH-OMDJLQRUSA-N 304.474 4.566 30 50 DJEA CC(Nc1ccc(C(C)C)cc1)=C1C(=O)c2ccccc2C1=O 2504490 IKYHEYKAYRWTHV-UHFFFAOYSA-N 305.377 4.575 30 50 DJEA CCSc1nc(C)c(C(C)=O)c(/C=C/c2ccccc2)c1C#N 951723428 DMSAANROYFKBLF-ZHACJKMWSA-N 322.433 4.747 30 50 DJEA CCSC1=N/C(=C\c2cccc(Cl)c2Cl)C(=O)S1 4755345 LJBKIZNMVUKTCU-TWGQIWQCSA-N 318.250 4.717 30 50 DJEA C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)[C@@H](C)O3 4770040 HPQVBLAIMIUFKG-LLVKDONJSA-N 321.332 4.751 30 50 DJEA CC(C)c1nc(NCc2ccccc2)c(C#N)c2c1CCCC2 19952933 GNJPDUUQEVQLMQ-UHFFFAOYSA-N 305.425 4.568 30 50 DJEA CCc1cccc2c(C#N)cn(CCOc3ccccc3Cl)c12 470457 VOVMQJURDNSKCB-UHFFFAOYSA-N 324.811 4.808 30 50 DJEA C=CCOc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 1770830 RWJXDRBVQFISBZ-UHFFFAOYSA-N 312.752 4.678 30 50 DJEA Cc1ccc(C(=O)/C=C(\c2ccccc2)N2CCCCC2)cc1 3995858 IPNOAYHKBRGPBH-CAPFRKAQSA-N 305.421 4.705 30 50 DJEA CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)C)c1 200228865 QJIKOKWYQGKXRJ-UHFFFAOYSA-N 316.294 4.581 30 50 DJEA C=CCc1ccccc1OCCCCn1cnc2ccccc21 5049270 ZNFQJZVDUVYDGO-UHFFFAOYSA-N 306.409 4.624 30 50 DJEA Cc1ccccc1/N=C(/S)Nc1ccc(Br)cc1 8682447 SWDRZFVMEWUTON-UHFFFAOYSA-N 321.243 4.787 30 50 DJEA CC(C)=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1 447409 UBMIHQXYVQBKOF-UHFFFAOYSA-N 300.214 4.925 30 50 DJEA CCOc1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1 16691665 PQXBMWNSKIHTAJ-OUKQBFOZSA-N 315.800 4.937 30 50 DJEA COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 42609 YTMUBDSCBVNHJT-UHFFFAOYSA-N 320.779 4.949 30 50 DJEA CC[C@H]1CCc2c(sc(NC(=O)CC(C)(C)C)c2C#N)C1 371892 RFPRSYJOPSHAEN-NSHDSACASA-N 304.459 4.509 30 50 DJEA C=CCOc1c(Cl)cc(CNC2CCCC2)cc1Cl 2863700 FSIXBLTUTMNEJN-UHFFFAOYSA-N 300.229 4.590 30 50 DJEA CC1(C)OB(/C(=C\c2ccccc2)c2ccccc2)OC1(C)C 169794511 HGZKORGQZNCVQC-SDXDJHTJSA-N 306.214 4.859 30 50 DJEA Cc1nc2c(cc1C(=O)/C=C/c1ccccc1Cl)CCCC2 4007259 SDUZJKCVRXNVJH-ZHACJKMWSA-N 311.812 4.818 30 50 DJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 242648889 RJKFOVLPORLFTN-WCAYHLDQSA-N 314.469 4.724 30 50 DJEA in-vitro Cc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1 304727 GEKNLHOMFYYKLA-ZHACJKMWSA-N 316.198 4.566 30 50 DJEA CCCCCCCC(=O)N[C@H](C)Cc1c[nH]c2ccccc12 2496507 YCLRJPRDPWTMDL-OAHLLOKOSA-N 300.446 4.576 30 50 DJEA Cc1c(C/N=C(/O)C2CCOCC2)sc2ccc(Cl)cc12 330032883 SZCQHUBUWJZDRG-UHFFFAOYSA-N 323.845 4.746 30 50 DJEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2c1ccc1ccccc21 1775964970 OAAHZNUTWMZLNA-YVLHZVERSA-N 322.747 4.815 30 50 DJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/C=C/c1ccccc1 6228019 VCVALGNZBFXITM-CVUDBVLYSA-N 312.442 4.536 30 50 DJEA CCOc1ccc(Nc2oc(-c3ccc(C)cc3)nc2C#N)cc1 467453 WQKDAHVZPZHIGY-UHFFFAOYSA-N 319.364 4.664 30 50 DJEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2Cl)nc1N 22130497 WDEPJJXXTOERRB-UHFFFAOYSA-N 305.768 4.523 30 50 DJEA C[C@@]12CCCC[C@H]1CC/C(=C\OC/C=C/[Si](C)(C)C)C2=O 169831952 RHYLIPWTMJDNQX-VIRVLZSZSA-N 306.522 4.880 30 50 DJEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1c(O)ccc2ccccc12 297815 UKSZSUCPGHHDAT-YBFXNURJSA-N 306.321 4.513 30 50 DJEA C/C=C/C=C/C(=O)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 4695661 DFYJUGKPTWEDRM-SXNMHBTQSA-N 317.388 4.654 30 50 DJEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1 4393920 KCLBODQDAWQYPQ-ORCRQEGFSA-N 321.159 4.618 30 50 DJEA CCCCCCCC(=O)N[C@@H](C)Cc1c[nH]c2ccccc12 2496506 YCLRJPRDPWTMDL-HNNXBMFYSA-N 300.446 4.576 30 50 DJEA C=CCOc1cccc(/C=C/C(=O)c2ccc(OCC)cc2)c1 5068968 KAFYUQMOWKGWQZ-MDWZMJQESA-N 308.377 4.546 30 50 DJEA CCCCCC#CCC#CCC#CCCCCCCC(=O)O 38789039 QLLIWTBTVOPGCM-UHFFFAOYSA-N 300.442 4.782 30 50 DJEA in-vitro CCCCCCCC(=O)N1CCC(Cc2ccccc2)CC1 94781541 BYRYGMMXYZREHY-UHFFFAOYSA-N 301.474 4.828 30 50 DJEA Cc1nc(Oc2cccc(Cl)c2C#N)c2c(C)csc2n1 1875252010 UCLUMDCRQNLSFD-UHFFFAOYSA-N 315.785 4.626 30 50 DJEA Cc1ccc(COc2ccc3c(C#N)c4ccccn4c3c2)cc1 1403748 WGKDGYPEAYWQHO-UHFFFAOYSA-N 312.372 4.852 30 50 DJEA C=CCn1c(SCc2ccccc2C)nnc1C1CCCC1 17052568 YMYGWOQOMZFVNE-UHFFFAOYSA-N 313.470 4.722 30 50 DJEA Cc1cccc([C@H](C)NCc2ccccc2C(C)(C)C#N)c1C 170064194 UWWLBASXMCKLMD-KRWDZBQOSA-N 306.453 4.955 30 50 DJEA O=C(C[n+]1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 1768369 ABCJCTVERFCFCP-UHFFFAOYSA-N 324.403 4.677 30 50 DJEA O=C(/C=C/c1ccc(OCCCF)cc1)c1ccc(Cl)cc1 4085183 GZHRYTPEGONBAC-NYYWCZLTSA-N 318.775 4.975 30 50 DJEA C=C[C@@H]([C@]1(C=O)CC[C@@H]2CCCC[C@@]2(C)C1=O)[Si](C)(C)C 169831960 SZQFFJBFJODMAC-CWLKWCNXSA-N 306.522 4.626 30 50 DJEA CCCCCCCCCCCCCCCC(=O)NC[C@@H](C)O 64858461 VQNMGLLFMPXVFN-GOSISDBHSA-N 313.526 4.965 30 50 DJEA in-vitro CCCCCCCCC[C@H](C)N(CC)C(=O)CN(CC)CC 101014508 ZVBMJJRMMWZYQU-SFHVURJKSA-N 312.542 4.706 30 50 DJEA CC(C)CNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12 91883 GTNKOYRFLMQDLC-UHFFFAOYSA-N 306.413 4.550 30 50 DJEA COc1cccc(/C=C/C(=O)c2ccc3ccccc3c2)c1OC 6519373 MCYLJGPKWPDNFI-OUKQBFOZSA-N 318.372 4.753 30 50 DJEA CCCCCCCCn1c2c(c(=N)c3c1CCC3)CCCC2 17413888 PAJBNEAIPBNKCW-UHFFFAOYSA-N 300.490 4.696 30 50 DJEA biogenic C(#Cc1ccccc1)CN(Cc1ccccc1)Cc1ccccc1 22200063 JTMFMEGQHWWIHS-UHFFFAOYSA-N 311.428 4.741 30 50 DJEA C=CCN(CC=C)C(=O)[C@@H](Sc1ccccc1)c1ccccc1 2748845 LCMDZYKFUMUFKH-IBGZPJMESA-N 323.461 4.721 30 50 DJEA C=CCOc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 4842667 OFWLHECHHRMKQC-UHFFFAOYSA-N 321.298 4.523 30 50 DJEA Cc1[nH]c2ccccc2c1/C=N/N=C/c1c(C)[nH]c2ccccc12 3158617 PLNKCLVCNVSXBM-XHQRYOPUSA-N 314.392 4.719 30 50 DJEA CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 675050365 RJKFOVLPORLFTN-CEGNMAFCSA-N 314.469 4.724 30 50 DJEA O=C(/C=C/NCc1ccccc1)c1ccc(-c2ccccc2)cc1 4820009 LWUMFXFDVKYDGA-FOCLMDBBSA-N 313.400 4.840 30 50 DJEA CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 17654940 IGRBOGLDQXBDPE-FQEVSTJZSA-N 303.514 4.882 30 50 DJEA in-vitro CCC[C@@H]1/C(=N\O)[C@H](C)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 226876952 IHJZCTUBTNCCLJ-DZSQXTKOSA-N 322.452 4.955 30 50 DJEA O=C(O)c1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1 4948281 RZBCFGOCVHRULS-LICLKQGHSA-N 313.403 4.925 30 50 DJEA N#Cc1cccc2c1CC[C@H]2N[C@@H]1CCSc2c(F)cccc21 2325773669 MEFWZNNPTAFIAX-QZTJIDSGSA-N 324.424 4.511 30 50 DJEA CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1 6708007 UPVIYVOEIBWKNU-UHFFFAOYSA-N 303.405 4.943 30 50 DJEA Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)s1 6924051 OFKQZJVIVFMBRB-CMDGGOBGSA-N 307.212 4.715 30 50 DJEA Cc1cccc(/N=C/c2cc(Br)ccc2O)c1C 100145877 XBAPKUAREKAUII-RQZCQDPDSA-N 304.187 4.522 30 50 DJEA CCN(CC)c1ccc(/C=C2/CCc3ccccc3C2=O)cc1 17060392 RUPYBKQBTCRLEJ-SDXDJHTJSA-N 305.421 4.745 30 50 DJEA CCCCCCCNC1=C(C(=O)CCC)C(=O)CC(C)(C)C1 100319172 LKAVAEQSXNOKPI-UHFFFAOYSA-N 307.478 4.559 30 50 DJEA biogenic C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H]1CC 2974200 CSTHTSWEEQLRRV-CBPXPLCBSA-N 321.464 4.796 30 50 DJEA O=C1/C(=C/c2ccccc2)[C@H](NC2CCCCC2)c2ccccc21 31947451 XJDKPLZUXCIMIS-LSSXRZCCSA-N 317.432 4.930 30 50 DJEA in-vitro CCOC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)CC)C2 433896 JAOKTLCWRDRZFX-LLVKDONJSA-N 320.458 4.729 30 50 DJEA Cc1coc(C)c1C(=O)/C=C/c1ccccc1Br 408525578 FCQXJNZTWGYHKD-BQYQJAHWSA-N 305.171 4.555 30 50 DJEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1 4898928 HUCLVAVFELXLDO-LICLKQGHSA-N 320.849 4.524 30 50 DJEA N#Cc1cn(C(=O)c2ccc(Cl)cc2Cl)c2ccccc12 220970880 CUSYXNZVLLAQBS-UHFFFAOYSA-N 315.159 4.508 30 50 DJEA Cc1cccc(N/C=C/C(=O)c2ccc(Cl)c(Cl)c2)n1 2325809446 JZNSWAGWQBOLIA-BQYQJAHWSA-N 307.180 4.505 30 50 DJEA C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CC/C(C)=C/CO 257419364 FSLWKIHHQUNBQK-KNHVHOQFSA-N 304.474 4.683 30 50 DJEA biogenic CC(C=C1SC[C@](C)(O)N1c1ccccc1)=Nc1ccccc1 1857666602 XMAGPDXIOMDNKB-IBGZPJMESA-N 324.449 4.582 30 50 DJEA N#C[C@@H](CC(=O)c1ccccc1)c1cccc(Cl)c1Cl 3048602 NRGQTYVITZDXHR-GFCCVEGCSA-N 304.176 4.874 30 50 DJEA C[C@H](/N=C(/S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C 13684713 WDOSJUOKMFKKIP-VIFPVBQESA-N 304.381 4.838 30 50 DJEA Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)C(C)(C)C)cc2)cc1 4118300 VSSNYNQFARJRGZ-NTEUORMPSA-N 322.404 4.843 30 50 DJEA BrC(/C=N/c1ccccc1)=C/Nc1ccccc1 95851242 NQHUBRZRRUTAGG-GTSFMQCKSA-N 301.187 4.737 30 50 DJEA CCC[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 4375756 UWBQKEUMMHOFLM-IHQWEUMBSA-N 308.425 4.709 30 50 DJEA CCCCCCCCCCCC[C@@H](C(=O)OCC)[N+](C)(C)C 100690022 JMFYTGVUDDMGME-SFHVURJKSA-N 314.534 4.935 30 50 DJEA C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 5816493 KBTTWXCQUYKEIN-CSKARUKUSA-N 307.727 4.817 30 50 DJEA CCSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)S1 4755469 ZVWGXMUNFDCKRW-YHYXMXQVSA-N 318.250 4.717 30 50 DJEA C/C(Cc1ccccc1)=N\Nc1nc(-c2ccccc2)cs1 4985269 IUHSYGMLGKQFBB-XSFVSMFZSA-N 307.422 4.841 30 50 DJEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106656 GLDFLUORLAGBED-HXUWFJFHSA-N 304.393 4.581 30 50 DJEA C#CCOc1ccc(CNc2cc(Cl)ccc2C)cc1Cl 2838483 ZLMXNPPAQBDWMH-UHFFFAOYSA-N 320.219 4.926 30 50 DJEA CC(C)Cc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 4289071 FCKXLIVUBCYENE-DHZHZOJOSA-N 309.365 4.689 30 50 DJEA COc1ccccc1-c1cc(-c2cccs2)nc(C)c1C#N 1386266 QVTKBZGPQOJOOV-UHFFFAOYSA-N 306.390 4.666 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1cccs1)C2 4412015 OTPGGYPCNOVIID-GFCCVEGCSA-N 308.406 4.667 30 50 DJEA COc1ccc(/C(C)=N/Nc2nc(-c3ccccc3)cs2)cc1 13843816 IFQRBFDQHNTOAZ-DEDYPNTBSA-N 323.421 4.655 30 50 DJEA O=C1/C(=C/c2cccc(Br)c2)CCc2ccccc21 17118046 RXQZJBJGVUPGNK-GXDHUFHOSA-N 313.194 4.662 30 50 DJEA C=CCc1cccc2c1Oc1cc([N+](=O)[O-])cc3c1C(=C2)[C@H](C)O3 4770042 HPQVBLAIMIUFKG-NSHDSACASA-N 321.332 4.751 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OC)c1 33864 VLZVNAORJKBBDR-UHFFFAOYSA-N 324.424 4.785 30 50 DJEA CC(=O)c1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1 6533478 VQWUNYMCIFWPEN-SEYXRHQNSA-N 315.372 4.851 30 50 DJEA CN(C)c1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1 12414030 YTJZGOONVHNAQC-OQKWZONESA-N 315.420 4.925 30 50 DJEA CC[C@@H]1C(=NO)[C@H](CC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1 13371143 CKEIFXSNZGOKPW-JVSBHGNQSA-N 322.452 4.955 30 50 DJEA C=CCn1c([C@@H](C)Oc2cc(C)c(Cl)c(C)c2)n[nH]c1=S 19737335 LIZUBNKKKIEKQN-LLVKDONJSA-N 323.849 4.537 30 50 DJEA CCCCCCCCNC(=S)NC12CC3CC(CC(C3)C1)C2 68572263 LENZYMLVTGFIDZ-UHFFFAOYSA-N 322.562 4.780 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1 3998493 INEXZJWRARALIA-FQEVSTJZSA-N 318.420 4.909 30 50 DJEA O=C1/C(=C/c2ccccc2C(F)(F)F)CCc2ccccc21 16035572 JPRWTNPFFKUECS-SDNWHVSQSA-N 302.295 4.918 30 50 DJEA CC(C=C1SC[C@@](C)(O)N1c1ccccc1)=Nc1ccccc1 1857666603 XMAGPDXIOMDNKB-LJQANCHMSA-N 324.449 4.582 30 50 DJEA COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1 377322 SFLPQGJBKDHKDD-UHFFFAOYSA-N 324.449 4.523 30 50 DJEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cs1 1055893 QMFXDBCHJZMIEJ-UHFFFAOYSA-N 316.451 4.511 30 50 DJEA Cc1nnc(-c2ccccc2-c2ccc(C(C)(C)C#N)cc2)o1 96131386 BYJTXOPDCJVPNU-UHFFFAOYSA-N 303.365 4.513 30 50 DJEA C=CCOc1ccc(CN(C)[C@@H](C)c2ccccn2)cc1CC=C 55575369 FISZJZUVLQLOIT-KRWDZBQOSA-N 322.452 4.568 30 50 DJEA Cc1ccc(/N=C2\c3ccccc3C(=O)[C@H]2C(=O)CC(C)C)cc1 101996674 ABOWQCDQLBKZFV-QGWGWZPUSA-N 319.404 4.544 30 50 DJEA C=C[C@H]([C@]1(C=O)CC[C@@H]2CCCC[C@@]2(C)C1=O)[Si](C)(C)C 169831955 SZQFFJBFJODMAC-BURFUSLBSA-N 306.522 4.626 30 50 DJEA O=C(/C=C/Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1 304312 DEDNFZARISELLQ-CCEZHUSRSA-N 315.372 4.868 30 50 DJEA CC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccccc1 19204372 FOUGEEIZZAVBAS-BURLSREDSA-N 316.400 4.588 30 50 DJEA N#Cc1ccc(-c2cccc(OCc3ccccc3)c2)cc1F 85477284 FSJCJAYFXZOVGU-UHFFFAOYSA-N 303.336 4.943 30 50 DJEA in-vitro CCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1 100857582 QYYVVKAVNQMLRM-UHFFFAOYSA-O 319.513 4.774 30 50 DJEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1C 434030 SLIIZTPUPCZOQB-NSHDSACASA-N 324.449 4.614 30 50 DJEA N#Cc1c(-c2ccc(Cl)cc2)c[nH]c1/N=C/c1ccccc1 1389435 OXCKBOBYACWNOF-SRZZPIQSSA-N 305.768 4.957 30 50 DJEA O=C(Nc1ccc(Cl)cc1)O/N=C\c1ccccc1Cl 4996974 JKNZPOVWIHBMCG-MFOYZWKCSA-N 309.152 4.576 30 50 DJEA Cc1cc(Nc2cccc(F)c2)n2c(nc3ccccc32)c1C#N 406811 GRSNWVCMNGZLTH-UHFFFAOYSA-N 316.339 4.550 30 50 DJEA Cc1nc(N/N=C/c2ccccc2Cl)cc(-c2ccccc2)n1 4595543 SSOSVQKJDRQIRH-UDWIEESQSA-N 322.799 4.551 30 50 DJEA CCC[C@](C=O)(CCN1CCCC1)c1cccc2ccccc12 5064637 LTWMXVBUSCANHY-OAQYLSRUSA-N 309.453 4.563 30 50 DJEA CN(C)c1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1 5208017 BBLNMQOXMADQJM-NTCAYCPXSA-N 301.389 4.802 30 50 DJEA CCSC1=N/C(=C\c2c(Cl)cccc2Cl)C(=O)S1 4755134 ATWUZFQBEPKGKX-POHAHGRESA-N 318.250 4.717 30 50 DJEA CCCCCCCCCCCCCCCCOC(CO)CO 43393602 SCCPMVQRKUJKLD-UHFFFAOYSA-N 316.526 4.838 30 50 DJEA in-vitro C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC[C@H]2C)c1 287211 RQGQGFATMFYGKQ-OAHLLOKOSA-N 300.446 4.539 30 50 DJEA CCc1ccc(C=C2C(=O)c3ccccc3C2=O)c2ccccc12 3122153 YEJHUGMDDBUQHF-UHFFFAOYSA-N 312.368 4.865 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccco1 210474 UPVPQCQAZKMGJE-SFHVURJKSA-N 308.381 4.502 30 50 DJEA biogenic CC(C)Cc1cc(-c2cccc(Cl)c2Cl)c(C#N)c(N)n1 20389458 RMEVGEIGPCVZRR-UHFFFAOYSA-N 320.223 4.708 30 50 DJEA OC1=N/C(=N/c2ccc(F)cc2)S/C1=C\c1cccs1 1251319 NCDWDTOWQJGHJG-WQLSENKSSA-N 304.371 4.619 30 50 DJEA Cc1ccc(C(=O)/C=C\c2ccc(Br)cc2)cc1 4582721 YXUNHCRNYHAVRF-WDZFZDKYSA-N 301.183 4.654 30 50 DJEA CC[C@@H]1OCCC[C@@H]1C(O)=Nc1nc(-c2cccs2)cs1 330266150 AAZVCCQXYQQOIU-JQWIXIFHSA-N 322.455 4.665 30 50 DJEA CCCCCc1ccc(C(=O)C[n+]2cccc3ccccc32)cc1 1779568 RQLSHHNPRDRSNN-UHFFFAOYSA-N 318.440 4.743 30 50 DJEA CCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O 40380189 INEIMIXCEXXGGJ-WKIPAOMUSA-N 302.414 4.616 30 50 DJEA in-vitro N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Cl)c1 1397578 OPZLJCQXAWWYIL-CYBMUJFWSA-N 304.176 4.874 30 50 DJEA CC(C)[C@@](C#N)(CCCN1CCCC1)c1ccccc1Cl 5498438 SIJSUSIXNFIBQT-SFHVURJKSA-N 304.865 4.633 30 50 DJEA N#Cc1nc(-c2ccccc2Cl)oc1NCCc1ccccc1 468636 XGMJMWKMEYUQQF-UHFFFAOYSA-N 323.783 4.521 30 50 DJEA N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(F)cc1 3128344 PRMPRWHGESICRW-UHFFFAOYSA-N 308.287 4.691 30 50 DJEA aggregator CC(/C=C1/SC[C@@](C)(O)N1c1ccccc1)=Nc1ccccc1 334157282 XMAGPDXIOMDNKB-XGQVONGQSA-N 324.449 4.582 30 50 DJEA Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)cc1 450884 UPHPXVHCNQTCMZ-UHFFFAOYSA-N 309.372 4.655 30 50 DJEA O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)cc1 4293592 ZSTZCXBJHPAPIQ-XCVCLJGOSA-N 321.601 4.999 30 50 DJEA C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1 9015835 LFCHRQPHDAUMER-RNODOKPDSA-N 304.393 4.518 30 50 DJEA CCOc1ccc2ccccc2c1/C=N/c1ccccc1[N+](=O)[O-] 100221295 MIOSRNNNRMLMMR-DEDYPNTBSA-N 320.348 4.897 30 50 DJEA CC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257346050 PMEUSGISYZOLDT-ZRDSLKBOSA-N 316.485 4.756 30 50 DJEA COc1ccc(C(=O)/C=C(\C)Nc2cccc(Cl)c2C)cc1 4833277 OYMJISSMCKSHEX-VAWYXSNFSA-N 315.800 4.856 30 50 DJEA CC/C(C)=N/Nc1nc(-c2ccc(Br)cc2)cs1 5023123 VVFMRCRKBJMEMI-CXUHLZMHSA-N 324.247 4.770 30 50 DJEA N#Cc1c(C(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1S 19853605 IGDVXIUJRQGGIC-UHFFFAOYSA-N 320.408 4.647 30 50 DJEA Oc1c(/C=N/Nc2cccc3cccnc23)sc2ccccc12 5517843 PRLCWGZQBGOAEH-RGVLZGJSSA-N 319.389 4.601 30 50 DJEA CCSC1=N/C(=C\c2ccc(C(C)(C)C)cc2)C(=O)S1 4755145 YRLFMLAENWJZOQ-RAXLEYEMSA-N 305.468 4.708 30 50 DJEA Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1O 65160 XQOUXWFMSZTVPN-CAOOACKPSA-N 324.605 4.867 30 50 DJEA C[C@@H](Nc1oc(/C=C/c2ccccc2)nc1C#N)c1ccccc1 4186473 NDQXUQOWPIYZGK-RDRICISKSA-N 315.376 4.890 30 50 DJEA CC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccccc1 19204370 FOUGEEIZZAVBAS-GRYYTAOJSA-N 316.400 4.588 30 50 DJEA COC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@@]43CO3)[C@]2(C)CC1 257360785 HECCEGWAJYZYKW-XHCJJCCMSA-N 314.469 4.858 30 50 DJEA Cc1ccc(Sc2oc(-c3ccccc3F)nc2C#N)cc1 334163238 XNONZVKZJCLFET-UHFFFAOYSA-N 310.353 4.812 30 50 DJEA COc1ccc(Nc2oc(/C=C/c3cccs3)nc2C#N)cc1 4838567 KFGNCOGGIOTZPB-CMDGGOBGSA-N 323.377 4.530 30 50 DJEA O=C(/C=C/Nc1nc2ccccc2s1)c1ccc(Cl)cc1 16667809 HHLPRZWGFCZWDK-MDZDMXLPSA-N 314.797 4.758 30 50 DJEA Cc1sc(NC(=O)c2cccs2)c(C#N)c1-c1ccccc1 13327983 GUCYPTGBXFOTII-UHFFFAOYSA-N 324.430 4.909 30 50 DJEA O=C1CCCC/C1=C/Nc1ccc(Br)cc1Cl 17968091 GTBWGZNZNNTCCA-HJWRWDBZSA-N 314.610 4.541 30 50 DJEA O=C(/C=C1/Nc2ccccc2N=C1c1ccccc1)c1ccccc1 100476473 RKCCHOOOPIHOND-HMMYKYKNSA-N 324.383 5.000 30 50 DJEA COc1cccc(/C=C2\CC/C(=C\c3cccc(OC)c3)C2=O)c1 4547085 PVJQLZZXRRBHRK-JYFOCSDGSA-N 320.388 4.534 30 50 DJEA biogenic O=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1 297650 KAPAZUYCJLVJOB-UHFFFAOYSA-N 312.372 4.730 30 50 DJEA C=CCOc1ccccc1CN1CCC(Cc2ccccc2)CC1 2464008 UOUCABRMBCXRKU-UHFFFAOYSA-N 321.464 4.706 30 50 DJEA C=CCCCCC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@]1(O)CC=C 257358777 WIQLIVFIKSRNHM-IJXRJRJASA-N 306.490 4.617 30 50 DJEA Cc1cc(C)cc(/N=C/c2cc(Br)ccc2O)c1 98374 LSHWTUXNKVBZRA-RQZCQDPDSA-N 304.187 4.522 30 50 DJEA C=C(C)COc1ccc2oc(C(C)(C)C)c(C(=O)OCC)c2c1 307523 QGNJPUMXGSXWOQ-UHFFFAOYSA-N 316.397 4.862 30 50 DJEA biogenic CCCCCCCC(=O)OCCOC(=O)CCCCCCC 17654239 HTNFLUQQANUSLR-UHFFFAOYSA-N 314.466 4.794 30 50 DJEA in-vitro N#Cc1ccc(/C=C2/CSc3ccc(Cl)cc3C2=O)cc1 8887740 ITDJJPMWAAJOPN-QPEQYQDCSA-N 311.793 4.584 30 50 DJEA N#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 2420333 GIKMVYOJYBVNFE-UHFFFAOYSA-N 311.797 4.566 30 50 DJEA O=[N+]([O-])c1cccc(/C=N/N(c2ccccc2)c2ccccc2)c1 4997090 GTEPSSYAVMWOIG-HMMYKYKNSA-N 317.348 4.767 30 50 DJEA CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C 19811555 VOGHVICLQXVGEL-NSHDSACASA-N 313.832 4.753 30 50 DJEA C/C(=C\C(=O)c1ccc(C)o1)Nc1cccc(C(F)(F)F)c1 5041484 AUEJIYLTGBWBNL-CSKARUKUSA-N 309.287 4.805 30 50 DJEA Oc1ccc(/C=N/c2ccc(/N=C/c3ccc(O)cc3)cc2)cc1 272563 MKWLHZZHWQHHGA-JFMUQQRKSA-N 316.360 4.599 30 50 DJEA C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(O)cc1C 18148604 UECJCPNHGAEGBW-ZRDIBKRKSA-N 301.773 4.553 30 50 DJEA OC1(C#CCN(C2CCCCC2)C2CCCCC2)CCCCC1 2361064 GLLIUEYLPDSEAO-UHFFFAOYSA-N 317.517 4.652 30 50 DJEA CCCCCCCCCC[C@@H](N)C(=O)c1ccc(OC)cc1 104144239 MJIKXQHHYCEVPJ-GOSISDBHSA-N 305.462 4.736 30 50 DJEA O=C(Nc1cc(Cl)ccc1Cl)ON=C1CCCCC1 4583090 WSDQYVPLSHMMLT-UHFFFAOYSA-N 301.173 4.862 30 50 DJEA N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1N 19781872 MUYGCYJPAQHQSJ-UHFFFAOYSA-N 305.768 4.523 30 50 DJEA C=CCn1c([C@@H](C)Oc2ccc(C(C)(C)C)cc2)n[nH]c1=S 13321186 PFHSGOQCWMQWHK-GFCCVEGCSA-N 317.458 4.564 30 50 DJEA N#Cc1ccc(OCc2ccccc2-c2ccccc2)c(F)c1 2325865756 PABNCHGVDSVWCS-UHFFFAOYSA-N 303.336 4.943 30 50 DJEA O=C1C=C[C@H]2C=C[C@H]1[C@H]1[C@@H]2C2=C(C3CCC2CC3)C12CCCC2 257359316 ZOIAUAKRMIASQM-VEUWDSGFSA-N 306.449 4.851 30 50 DJEA Clc1ccc([C@H]2CC/C(=N\OCc3cccnc3)C2)cc1 2325751009 YZFYJTZUMVFZHQ-WATITHJCSA-N 300.789 4.575 30 50 DJEA Cc1nc(SCc2ccccc2Cl)c(C#N)c(C)c1C 210878 XRZKTQGECISJLK-UHFFFAOYSA-N 302.830 4.824 30 50 DJEA C=C1CCC[C@@]2(C)CC(=O)C3=C(C(C)C)CC[C@]3(C)C[C@@]12O 71786247 OTYUBYNPSDGNIA-HSALFYBXSA-N 302.458 4.580 30 50 DJEA Cc1cc(/N=C/c2ccc(N(C)C)cc2)ccc1Br 2147029 YDWKARMYTVBPND-WOJGMQOQSA-N 317.230 4.574 30 50 DJEA CC(C)[C@](C)(Cc1ccc(Cl)cc1)/N=C(/O)C1CCOCC1 328593326 SGZRQTTVJMTLMV-SFHVURJKSA-N 323.864 4.680 30 50 DJEA C=C(C)COc1cc2oc(=O)cc(CCCC)c2cc1Cl 2902360 VLXABOFZFRQHRL-UHFFFAOYSA-N 306.789 4.744 30 50 DJEA C=CCC1(CC=C)CCCCN1Cc1nc(-c2ccccc2)no1 12763072 OKZSUTYTMUMSMX-UHFFFAOYSA-N 323.440 4.614 30 50 DJEA CCOc1ccccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 8577784 RDCGPRDARLEINQ-INIZCTEOSA-N 307.393 4.528 30 50 DJEA CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 13468117 XLYIKINYBVURBX-WRPYGATHSA-N 308.425 4.565 30 50 DJEA CCCCCCCCCCCCCCCC(=O)NCC(=O)O 8689962 KVTFEOAKFFQCCX-UHFFFAOYSA-N 313.482 4.669 30 50 DJEA endogenous,in-man Cc1occc1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N 13327981 MOULQDOITOJIEY-UHFFFAOYSA-N 322.389 4.749 30 50 DJEA Oc1ccc(Cl)cc1/C=N/c1ccc(Cl)c2cccnc12 16513788 AODNECWXLCVVLB-AWQFTUOYSA-N 317.175 4.998 30 50 DJEA Cc1ccc(Sc2oc(-c3ccccc3C)nc2C#N)cc1 1775976921 RINRVHOBGNZCEF-UHFFFAOYSA-N 306.390 4.981 30 50 DJEA Cc1ccc2cc(C)c(N/N=C/c3c[nH]c4ccccc34)nc2c1 4750897 LNOMKSXDSWKSNE-WSDLNYQXSA-N 314.392 4.779 30 50 DJEA CC(C)(C)c1ccc(/C=C\C(=O)c2ccc3c(c2)OCO3)cc1 5061303 DKCRWBSSRZAIIY-POHAHGRESA-N 308.377 4.609 30 50 DJEA CCCc1ccc(-c2c(C)sc(NC(=O)OC)c2C#N)cc1 6937280 SNEUFHOIICREFO-UHFFFAOYSA-N 314.410 4.726 30 50 DJEA C=CCSC1=N/C(=C\c2c(C)cc(C)cc2C)C(=O)S1 3003127 LZLMYOSHRPYKNC-ZROIWOOFSA-N 303.452 4.501 30 50 DJEA CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)NO 71769643 MDWPVMMXTUXEQA-XLNAKTSKSA-N 313.482 4.500 30 50 DJEA Oc1ccc(Br)cc1/C=N/c1ccc(Cl)cc1 100010398 VSAVFQLPHIEAFP-LZYBPNLTSA-N 310.578 4.559 30 50 DJEA C=CCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1 4402093 DNIPYHAFXGQHPI-UHFFFAOYSA-N 317.429 4.719 30 50 DJEA CC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257346049 PMEUSGISYZOLDT-URZBOBFWSA-N 316.485 4.756 30 50 DJEA C(=C1[C@H]2c3ccccc3[C@H]1[C@@]13O[C@]21[C@H]1CC[C@H]3C1)c1ccccc1 257356011 FEXPVUWSWNQKDO-KKYYQQHCSA-N 312.412 4.902 30 50 DJEA CC[C@@H]1C(=NO)[C@H](CC)[C@H](c2ccccc2)N[C@H]1c1ccccc1 13371149 CKEIFXSNZGOKPW-YRPNKDGESA-N 322.452 4.955 30 50 DJEA BrC(=C\Nc1ccccc1)/C=N/c1ccccc1 18105739 NQHUBRZRRUTAGG-APKIYPECSA-N 301.187 4.737 30 50 DJEA CC[C@@H]1C(=NO)[C@H](CC)[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 36046368 CKEIFXSNZGOKPW-IYWMVGAKSA-N 322.452 4.955 30 50 DJEA Cc1ccc(/N=C/c2cc(Br)ccc2O)cc1C 100452 QOOGZLHLUQMLLX-RQZCQDPDSA-N 304.187 4.522 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccs1 210476 DWCFHVFCERGUIS-GOSISDBHSA-N 324.449 4.970 30 50 DJEA CCC(O)=Nc1ccccc1C(=O)N(C)Cc1ccc(C)cc1C 328594136 UFAUGDGHPLYGTE-UHFFFAOYSA-N 324.424 4.574 30 50 DJEA Cc1c(C)c(C)c(C=C2C(=O)c3ccccc3C2=O)c(C)c1C 1228958 WQNLFPUXNSVURI-UHFFFAOYSA-N 304.389 4.691 30 50 DJEA Cc1cc(C)cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 588411 DSNCUMQTZRMJLZ-LLVKDONJSA-N 324.449 4.614 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1 3998494 INEXZJWRARALIA-HXUWFJFHSA-N 318.420 4.909 30 50 DJEA O=C1/C(=C\c2cc([N+](=O)[O-])ccc2Cl)Sc2ccccc21 15938900 OYOZOWYTDQWGIV-RIYZIHGNSA-N 317.753 4.578 30 50 DJEA N#Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 555464 PJHSJRMIKUVXMO-UHFFFAOYSA-N 301.176 4.868 30 50 DJEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(Cl)c2)cc1 2994289 PSVDMNSXQABZOX-CMDGGOBGSA-N 322.191 4.811 30 50 DJEA C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 19132424 WDXRGPWQVHZTQJ-AUKWTSKRSA-N 312.453 4.644 30 50 DJEA biogenic,world Cc1ccc(-c2csc(/N=C/c3ccc(N(C)C)cc3)n2)cc1 196075544 ABBCYUCNTUTJOT-UDWIEESQSA-N 321.449 4.935 30 50 DJEA O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 5252633 VBSFJEXNLVCUPB-KRXBUXKQSA-N 322.147 4.798 30 50 DJEA O=C(/C=C\Nc1nc2ccccc2s1)c1ccc(Cl)cc1 100466625 HHLPRZWGFCZWDK-KTKRTIGZSA-N 314.797 4.758 30 50 DJEA COc1ccc(C2=CS/C(=C/C(C)=O)N2c2ccccc2)cc1 32609514 FFQNQSYDINVWLT-XDHOZWIPSA-N 323.417 4.677 30 50 DJEA Cc1nnc(-c2cccc(-c3ccc(C(C)(C)C#N)cc3)c2)o1 534587799 NXMSPXTZMJPWAX-UHFFFAOYSA-N 303.365 4.513 30 50 DJEA Cc1ccc([C@H](C)/N=C(/S)NCc2ccc(F)cc2)c(C)c1 13931459 ARIGVURYRMAIFM-AWEZNQCLSA-N 316.445 4.579 30 50 DJEA N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1 156564 VMVKBYOKFOFDOD-UHFFFAOYSA-N 315.372 4.716 30 50 DJEA C=CCn1c(COc2ccc3ccccc3c2)nc2ccccc21 4813371 OOZAROIDFUIUBP-UHFFFAOYSA-N 314.388 4.955 30 50 DJEA N#Cc1ccc(Nc2cccc(NC3CCCC3)c2)c([N+](=O)[O-])c1 170631914 CZNPJXDCQAVGRY-UHFFFAOYSA-N 322.368 4.565 30 50 DJEA CCCCCCCCC#CCC#CCC#CCCCC(=O)O 8860476 OWYNLPMPYBYKJP-UHFFFAOYSA-N 300.442 4.782 30 50 DJEA biogenic,in-vitro CC(=NNc1nc2ccccc2o1)c1ccc2ccccc2c1 245246801 OKTAXBZYYPFDIV-UHFFFAOYSA-N 301.349 4.817 30 50 DJEA Cc1cc(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N 83675 MHZXJVKACGPCRN-UHFFFAOYSA-N 316.339 4.550 30 50 DJEA CCCCOc1ccc(/C(Cl)=N/Nc2ccccc2)cc1 27627455 ITJGSTZDFOFUDP-JZJYNLBNSA-N 302.805 4.878 30 50 DJEA Oc1ccc2ccccc2c1/C=N/Nc1nc2ccccc2s1 4480721 OEIQOKPNLCRCFM-YBFXNURJSA-N 319.389 4.601 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(F)cc2)c1 4724858 CCICSQCPAQXVHI-UHFFFAOYSA-N 312.388 4.916 30 50 DJEA N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCC1 19865002 IQNHVFARIQOGHH-FQEVSTJZSA-N 304.437 4.786 30 50 DJEA CCCCCCCCCCCCCCCC(=O)NC(N)=S 100815983 ILRILEJELKKXDV-UHFFFAOYSA-N 314.539 4.828 30 50 DJEA N#Cc1cccc(NC(=O)Nc2cccc(Cl)c2Cl)c1 398095 XAXRZDJCYKICHT-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA O=C(Nc1cccc(Cl)c1)O/N=C\c1ccccc1Cl 5004013 BJGKICXBWYWYSH-MFOYZWKCSA-N 309.152 4.576 30 50 DJEA C[C@@H](N[C@@H]1CC2(CCC2)Oc2ccccc21)c1cccc(C#N)c1 610830518 YJVCSIOQFOPUGZ-DNVCBOLYSA-N 318.420 4.655 30 50 DJEA Cc1cc(C)c[n+]([C@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 1955947 UGJLKJABSKXYGH-GOSISDBHSA-N 316.424 4.702 30 50 DJEA CC(C)Sc1ccccc1C(=O)Nc1ccc(CC#N)cc1 8558830 LOHAEXZVWUZZLK-UHFFFAOYSA-N 310.422 4.505 30 50 DJEA O=C1C=C[C@H]2C=C[C@H]1[C@H]1[C@H]2C2=C(C3CCC2CC3)C12CCCC2 104297746 ZOIAUAKRMIASQM-VCRABKLPSA-N 306.449 4.851 30 50 DJEA O=C1Nc2ccccc2/C1=N/c1ccc(Nc2ccccc2)cc1 12376750 DESDOYAKQZNPMO-UHFFFAOYSA-N 313.360 4.503 30 50 DJEA COc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 5008557 IUJWAWAODSXWTI-DHZHZOJOSA-N 306.283 4.610 30 50 DJEA CCOc1cc(OC)ccc1/N=C/c1c(O)ccc2ccccc12 100220557 JFERKLKITYLVPJ-FYJGNVAPSA-N 321.376 4.703 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccsc1 18276656 CBSQXZSOCQVUAD-GOSISDBHSA-N 324.449 4.970 30 50 DJEA CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N 352607 CDOJAVIKJSMQMX-UHFFFAOYSA-N 318.424 4.666 30 50 DJEA C=C(C)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1 309257 KRSNMLUQSXAFPT-UHFFFAOYSA-N 322.360 4.849 30 50 DJEA biogenic C[C@H](Cc1cccc(C(F)(F)F)c1)Nc1ccc(CC#N)cc1 225605826 UAHWEMQBMKEQTC-CYBMUJFWSA-N 318.342 4.815 30 50 DJEA CCCCCCCCc1cccc([C@H]2CC[C@](N)(CO)C2)c1 142744013 BHMMMQCPFZQAMU-VQTJNVASSA-N 303.490 4.547 30 50 DJEA CCc1ccc([C@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1 13931125 AJMAIBOMZGOQKJ-ZDUSSCGKSA-N 316.445 4.525 30 50 DJEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C(C)C)c2C#N)C1 483364 NSRGWUQLKQKEIV-GFCCVEGCSA-N 318.486 4.755 30 50 DJEA N#Cc1c(N=Cc2nc3ccccc3[nH]2)sc2c1CCCCC2 252680233 XUOAPENRLKBHPP-UHFFFAOYSA-N 320.421 4.516 30 50 DJEA C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc2c(c1)OCO2 100384213 JHBTTYDVTALAAD-FYJGNVAPSA-N 316.360 4.910 30 50 DJEA COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 4989924 GMGJWCZJOVMWBG-CJLVFECKSA-N 316.404 4.736 30 50 DJEA N#Cc1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 390443 FJWVGLLVCCLQCJ-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA COc1ccc(/C=N/c2ccc(Cl)c(Cl)c2)cc1OC 297346 MLCSMHIGVVOTLY-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 4262911 UJAKORSMLGOYRP-WEVVVXLNSA-N 307.176 4.898 30 50 DJEA Cc1cc(-c2ccccc2)nc(SCc2ccccc2C#N)n1 6702975 DSYOABVFHYRKQU-UHFFFAOYSA-N 317.417 4.616 30 50 DJEA COc1c(Cl)cc(Cl)cc1/C=C1\Nc2ccccc2C1=O 100341041 KJTSQDJSEFSRRA-AUWJEWJLSA-N 320.175 4.651 30 50 DJEA CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 13124825 ZXNGGHDOLGVIBR-GHXNOFRVSA-N 322.147 4.570 30 50 DJEA COc1ccc(OC)c(/C=N/c2cc(Cl)ccc2Cl)c1 2171580 NSJQJKMWFQFDJQ-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA COc1ccc(C(=O)/C=C(\C)Nc2cc(C)ccc2Cl)cc1 4833328 NMOKPQRGHWMRAE-ACCUITESSA-N 315.800 4.856 30 50 DJEA Cc1cccc([C@@H](C)NCc2ccccc2C(C)(C)C#N)c1C 170064192 UWWLBASXMCKLMD-QGZVFWFLSA-N 306.453 4.955 30 50 DJEA Cc1ccc(CSc2nc(C(F)(F)F)cc(C)c2C#N)cc1 13001684 CYKPERKKWWKGPN-UHFFFAOYSA-N 322.355 4.881 30 50 DJEA CC(N=Nc1ccc(O)cc1)=NNc1nc2ccccc2s1 252679111 HZBIAHWTYAPGNG-UHFFFAOYSA-N 311.370 4.531 30 50 DJEA CC(C)[C@H]1CC[C@H](C)/C(=C/c2cnc(-c3ccccc3)nc2)C1=O 32606347 REOLXURCCWLSKQ-KQPQFXLJSA-N 320.436 4.798 30 50 DJEA Cc1ccc(F)cc1Oc1ccc(Br)cc1C#N 230442846 RAEGDAWEOBEQFN-UHFFFAOYSA-N 306.134 4.561 30 50 DJEA CC(=O)/C=C/c1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1 89007 YFRDEEWYSGSZEI-ZZXKWVIFSA-N 311.293 4.512 30 50 DJEA C=C(Br)Cn1c(-c2cccs2)nc2ccccc21 352652 ZSSBJAWIRSHSNP-UHFFFAOYSA-N 319.227 4.673 30 50 DJEA CCCCCCCCCCCCCCCCOC[C@@H](O)CO 8437481 OOWQBDFWEXAXPB-IBGZPJMESA-N 316.526 4.838 30 50 DJEA biogenic,in-vitro CCCC[C@@H](CC)Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1 205974978 ZQQJWALJWJYJDR-CQSZACIVSA-N 322.323 4.806 30 50 DJEA Cc1cc(C)c(C#N)c(S[C@H](C#N)c2ccc(Cl)cc2)n1 1404191 AFVMOGPSUPMYPX-OAHLLOKOSA-N 313.813 4.581 30 50 DJEA C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccccn1 5370541 UGFNOEJBAOQWEC-QGMBQPNBSA-N 314.603 4.878 30 50 DJEA CC1(C)C[C@@H](CSc2cccc(C#N)c2Cl)C(C)(C)O1 1459283821 NRHVQKOHKOZYBJ-LBPRGKRZSA-N 309.862 4.897 30 50 DJEA Cc1ccc(NC(=O)c2cccc(C#Cc3ccccc3)c2)cc1 1187923 IELRDORZBKGWMF-UHFFFAOYSA-N 311.384 4.647 30 50 DJEA C/C(=N\OC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 4963559 SXGLPQFASYCBAE-CJLVFECKSA-N 315.372 4.935 30 50 DJEA O=C1C[C@@H](/C=C/c2ccccc2)CC2=C1C=Nc1ccccc1N2 18222965 SYBUKJBJBDHXGJ-OFAQMXQXSA-N 314.388 4.761 30 50 DJEA CCCCCCCCCCNC(=O)Nc1ccc(OC)cc1 97950618 CTCCYTQJQUMSMC-UHFFFAOYSA-N 306.450 4.957 30 50 DJEA O=C1C=Cc2ccccc2[C@@]12CCc1c(ccc3ccccc13)O2 22228588 JFGGMNXZVWFXNM-QFIPXVFZSA-N 312.368 4.656 30 50 DJEA Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1ccccc1 4154896 UUIBLEFZMRHXHR-OUKQBFOZSA-N 322.795 4.730 30 50 DJEA CC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257346048 PMEUSGISYZOLDT-SABPTEDYSA-N 316.485 4.756 30 50 DJEA COc1cccc(C(=O)/C=C/Nc2cc(Cl)cc(Cl)c2)c1 473642 SGJZQDVYKJORRC-AATRIKPKSA-N 322.191 4.811 30 50 DJEA Cc1ccc(NCc2ncc(-c3ccc(C#N)cc3)o2)c(Cl)c1 157254617 OLZOHNYDABUAIX-UHFFFAOYSA-N 323.783 4.787 30 50 DJEA N#Cc1ccc(Oc2ccc(OC(=O)c3ccccc3)cc2)cc1 281652 CECWKWZWGAMVMX-UHFFFAOYSA-N 315.328 4.570 30 50 DJEA CCn1cc(Cl)c(/C=C/C(=O)c2ccc3ccccc3c2)n1 6490153 SCUGVEBRATXFKS-MDZDMXLPSA-N 310.784 4.606 30 50 DJEA CCCSc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 606422467 OTQXKXZDZCNPDL-UHFFFAOYSA-N 319.433 4.913 30 50 DJEA N#Cc1c(/N=C/c2ccc(Cl)cc2)sc2c1CCCC2 37098 DQFRPCIKEBFXCY-VXLYETTFSA-N 300.814 4.903 30 50 DJEA C(=C1[C@H]2c3ccccc3[C@H]1[C@]13O[C@@]21[C@H]1CC[C@H]3C1)c1ccccc1 257356010 FEXPVUWSWNQKDO-FQHHOHTPSA-N 312.412 4.902 30 50 DJEA CCOc1ccccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 8577786 RDCGPRDARLEINQ-MRXNPFEDSA-N 307.393 4.528 30 50 DJEA CCOc1ccc(N/C(S)=N\[C@@H](C)c2cccs2)cc1 8683569 BCQFBFAOXIBMPF-NSHDSACASA-N 306.456 4.606 30 50 DJEA CCCCOc1c(C#N)c(C#N)c(OCCCC)c2ccccc12 2556997 YXJSABMTZAXNKC-UHFFFAOYSA-N 322.408 4.941 30 50 DJEA CC(=N/Nc1nc2ccccc2s1)/N=N/c1ccccc1O 15961633 CHAMCTJXLJYKKS-HMDIFATOSA-N 311.370 4.531 30 50 DJEA Cc1cc(C)c(C#N)c(S[C@@H](C#N)c2ccc(Cl)cc2)n1 1404190 AFVMOGPSUPMYPX-HNNXBMFYSA-N 313.813 4.581 30 50 DJEA CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 100433950 XLYIKINYBVURBX-RRSNMAMOSA-N 308.425 4.565 30 50 DJEA CC1(C)C[C@H](CSc2cccc(C#N)c2Cl)C(C)(C)O1 1459283770 NRHVQKOHKOZYBJ-GFCCVEGCSA-N 309.862 4.897 30 50 DJEA N#Cc1ccc(OCc2ccc(Br)cc2)c(Cl)c1 2882876 QMJJFCUHZOFFAT-UHFFFAOYSA-N 322.589 4.553 30 50 DJEA C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccccc1 9301839 MRRZPIDMJMFXKL-UHFFFAOYSA-N 301.393 4.924 30 50 DJEA CCC(=O)Nc1oc(-c2ccccc2)c(-c2ccccc2)c1C#N 277469 VZAFXXQHFUEWRT-UHFFFAOYSA-N 316.360 4.834 30 50 DJEA Cc1ccc(Cl)cc1NC1=CC(=O)C[C@H](c2ccco2)C1 4672324 BYHCHMCGUJECPZ-GFCCVEGCSA-N 301.773 4.684 30 50 DJEA O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12 6942577 LOJFEEAHRJOSBF-RGVLZGJSSA-N 311.768 4.880 30 50 DJEA O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1 4773035 XHASPLYIDQGPSB-XBXARRHUSA-N 322.147 4.798 30 50 DJEA Cc1cc(N/C=C/C(=O)c2cccs2)ccc1Br 1118012 CIUNMKLJCGIGJM-VOTSOKGWSA-N 322.227 4.628 30 50 DJEA N#C[C@H](c1ccc(C(=O)c2ccccc2)cc1)c1cccs1 1397757 FYCNBJHENALBRJ-QGZVFWFLSA-N 303.386 4.635 30 50 DJEA Cc1ccc(-c2ccc(/C=C/C(=O)c3ccco3)o2)c([N+](=O)[O-])c1 4949339 HGTPUOSKMUGGBQ-VMPITWQZSA-N 323.304 4.652 30 50 DJEA CCCCCCCCc1cccc([C@H]2CC[C@@](N)(CO)C2)c1 142743800 BHMMMQCPFZQAMU-PMACEKPBSA-N 303.490 4.547 30 50 DJEA C=CCc1cc(Cl)ccc1OCCCN1CCC[C@H](C)C1 2825140 TXVXBXYDGODDEU-HNNXBMFYSA-N 307.865 4.569 30 50 DJEA N#Cc1cccc2c1CC[C@@H]2N[C@@H]1CCSc2c(F)cccc21 2325773671 MEFWZNNPTAFIAX-ZWKOTPCHSA-N 324.424 4.511 30 50 DJEA O=C(/C=C/Nc1ccccc1O)c1ccc(-c2ccccc2)cc1 4662561 BSZFIRYAOKCECA-CCEZHUSRSA-N 315.372 4.868 30 50 DJEA C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)O1 238737553 MONXCRDSDZQGGT-FGSPNWDHSA-N 306.490 4.715 30 50 DJEA biogenic Cc1nsc(Sc2c(Cl)cccc2Cl)c1C#N 1472638155 XULOLEXWEBBNMU-UHFFFAOYSA-N 301.223 4.781 30 50 DJEA O=C1SC(SCc2ccccc2)=N/C1=C\c1cccs1 4953347 BSPKZJDLEXLELB-LCYFTJDESA-N 317.460 4.652 30 50 DJEA C=CCCCC(=O)Nc1cccc(NC(=O)c2ccc(C)cc2)c1 55255068 QCKXIPBMXHHTDS-UHFFFAOYSA-N 322.408 4.542 30 50 DJEA CC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257346047 PMEUSGISYZOLDT-BRNKUGCOSA-N 316.485 4.756 30 50 DJEA N#CCCSc1sc(=S)sc1SCCC#N 2572919 DRMGXZWMQXEMKB-UHFFFAOYSA-N 304.512 4.551 30 50 DJEA in-vitro C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC/C2=N\O 253500083 VSOSHXRSNPGDSE-MOEUSAMYSA-N 318.461 4.690 30 50 DJEA biogenic COc1cccc(N/C(S)=N\c2cccc3ccccc23)c1 13790199 ZBJIOAYGTQEXPM-UHFFFAOYSA-N 308.406 4.878 30 50 DJEA N#Cc1cn(CCCOc2ccccc2Cl)c2ccccc12 2992016 GGXBCMXVNWPSOL-UHFFFAOYSA-N 310.784 4.635 30 50 DJEA CC(/C=C/c1ccccc1[N+](=O)[O-])=N\N=C/C=C\c1ccccc1 257345847 LDIRFNKQPXLQOP-DNUVQREYSA-N 319.364 4.768 30 50 DJEA Oc1ccccc1/N=N/C(=N/Nc1ccccc1)c1ccccc1 33246162 FXKSVPAOVQEUOM-FACDVXMNSA-N 316.364 4.950 30 50 DJEA N#Cc1ccccc1NC(=O)c1ccccc1Oc1ccccc1 303964 URJZEVXOQASUDZ-UHFFFAOYSA-N 314.344 4.603 30 50 DJEA N#Cc1cccc(NC(=O)Nc2c(Cl)cccc2Cl)c1 398097 KMRINTBVYDHVOV-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA O=C1C=C(c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc21 1226312 LCXDLHMOXPLXSG-UHFFFAOYSA-N 310.352 4.816 30 50 DJEA C=CCc1cc(Cl)ccc1OCCCN1CCC[C@@H](C)C1 2825141 TXVXBXYDGODDEU-OAHLLOKOSA-N 307.865 4.569 30 50 DJEA Cc1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)c(C)c1 13931458 ARIGVURYRMAIFM-CQSZACIVSA-N 316.445 4.579 30 50 DJEA Cc1c(-c2ccc(Cl)cc2)nc(N)c(C#N)c1-c1ccccc1 20404877 XHNJJNIVYCPLDL-UHFFFAOYSA-N 319.795 4.831 30 50 DJEA N#Cc1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N 405509 LFJICCDPLURPSG-UHFFFAOYSA-N 317.373 4.677 30 50 DJEA aggregator O=C(/C=C\c1ccc(Cl)cc1)c1ccc(Br)cc1 4716336 HYCQSDMDGCPEPI-KMKOMSMNSA-N 321.601 4.999 30 50 DJEA COc1cccc(Oc2ccc(N/C=C3/CCCCC3=O)cc2)c1 18068731 NIYKSQYRRHWEQF-PFONDFGASA-N 323.392 4.926 30 50 DJEA CC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 58396 RDOHNNVUEOTGON-QGMBQPNBSA-N 308.164 4.652 30 50 DJEA CCCCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1 34423968 ISGYBTOINXAQJG-UHFFFAOYSA-N 311.356 4.649 30 50 DJEA CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)NO 71769642 MDWPVMMXTUXEQA-KQPPXVQYSA-N 313.482 4.500 30 50 DJEA CCOc1cccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1 16693211 WTRXUODUAMDBSN-ACCUITESSA-N 315.800 4.937 30 50 DJEA CSc1nc(C2CC2)cc(-c2ccc(Cl)cc2)c1C#N 291708 XZPVNHMTYTYILT-UHFFFAOYSA-N 300.814 4.873 30 50 DJEA CCCCCCCCCC(=O)Oc1ccccc1C(=O)OC 101022721 UYKJHBLFEBYKNR-UHFFFAOYSA-N 306.402 4.519 30 50 DJEA CCCCCCCCCCNC(=O)CC[C@@H](O)CCCCC 8426993 URWKRMHRSZZFEE-SFHVURJKSA-N 313.526 4.965 30 50 DJEA CC(=O)c1cc(C#N)c(Oc2ccc(Cl)cc2Cl)nc1C 1382990 SSXCHUKUNARDJF-UHFFFAOYSA-N 321.163 4.563 30 50 DJEA CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C(C)C)cc2)cc1 252509026 YBHUAQGZGDBDCO-AWNIVKPZSA-N 307.393 4.665 30 50 DJEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1C(=O)CCC(F)(F)F 55211794 FRKGQUMBOQMRTE-CVEARBPZSA-N 323.358 4.803 30 50 DJEA CN(/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1 4985200 RKNGCMQVIKZXDI-LTGZKZEYSA-N 302.377 4.949 30 50 DJEA O=C(/C=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1 4276676 FQWBVMFYEFHWJQ-JLHYYAGUSA-N 303.317 4.644 30 50 DJEA COc1cccc(C/N=C(/S)Nc2ccc(Cl)cc2C)c1 472522 QZRSKXAARXIOIE-UHFFFAOYSA-N 320.845 4.555 30 50 DJEA CCOc1cccc(/C(C)=N\N=C(/C)c2cccc(OCC)c2)c1 1772572628 BWKPXBSWUJXJIT-KBNZVFGVSA-N 324.424 4.717 30 50 DJEA Fc1cccc(Cl)c1/C=N/Nc1nc2ccccc2s1 3909603 SFUKDBJCMMOBBG-CAOOACKPSA-N 305.765 4.535 30 50 DJEA CCOc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O 86040929 GGHBRFNYONCUEI-GIJQJNRQSA-N 310.180 4.848 30 50 DJEA COc1ccc(/C=N/c2cc(Cl)ccc2Cl)cc1OC 2161936 RPAVZVPHDJUSDV-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1 585672034 OMVURDVBYIJCOI-FNORWQNLSA-N 312.390 4.534 30 50 DJEA O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)Sc2ccccc21 4954064 QCQVYDAWNRXVOS-RIYZIHGNSA-N 317.753 4.578 30 50 DJEA O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1 4825132 GZBYGGXJHNQLBW-FPYGCLRLSA-N 322.147 4.798 30 50 DJEA F/C(=C(/F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F 95681721 SAPOZTRFWJZUFT-OWOJBTEDSA-N 300.042 4.532 30 50 DJEA CCCCCCCCCCCC[C@H](C(=O)OC)[N+](C)(C)C 100690088 HGKGBWDZLVDDMQ-QGZVFWFLSA-N 300.507 4.545 30 50 DJEA N#CCCc1ccc(F)cc1-c1ccc(CN2CCCCC2)cc1 1875290328 SXBHAACELUQYID-UHFFFAOYSA-N 322.427 4.935 30 50 DJEA N#Cc1nc(-c2ccccc2)oc1SCc1ccc(F)cc1 170623812 WTRPVXHENHBFHY-UHFFFAOYSA-N 310.353 4.645 30 50 DJEA CC(C)C(Cl)=NOC(=O)Nc1ccc(Cl)c(Cl)c1 252431028 YSIAAVBFFUMJIS-UHFFFAOYSA-N 309.580 4.750 30 50 DJEA CCCCCCCCC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 257373248 STBNOHBRCCXRIK-UHFFFAOYSA-N 322.365 4.651 30 50 DJEA CC(=NO)c1sc(Nc2ccc(Cl)cc2Cl)nc1C 252428174 SANLGAUFQDQWOT-UHFFFAOYSA-N 316.213 4.700 30 50 DJEA C(#Cc1ccccc1)CNCc1ccc(-c2ccccc2)s1 736355501 PDPVSSBMWQYOQF-UHFFFAOYSA-N 303.430 4.556 30 50 DJEA N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(Cl)c1 3506341 QAYKDRUKUZJJSO-UHFFFAOYSA-N 309.108 4.566 30 50 DJEA C=C(C)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CC 315141 RAWNSZFSBBZPIE-UHFFFAOYSA-N 320.388 4.977 30 50 DJEA O/N=C/c1c(OCc2ccc(Cl)cc2)ccc2ccccc12 6942380 LXWSIAGOPABWSX-RGVLZGJSSA-N 311.768 4.880 30 50 DJEA CCCCOc1ccccc1/C=C1\N=C(SCC)SC1=O 2874382 BUPPWIMXVQKSHR-QBFSEMIESA-N 321.467 4.589 30 50 DJEA C[C@@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 252444356 JNORQBSGNLWLKJ-RQDKYUEZSA-N 320.388 4.564 30 50 DJEA CCCCCCCCOc1ccc(-c2nccc(C=O)n2)cc1 2577063 MIIAMRBGLWECSO-UHFFFAOYSA-N 312.413 4.695 30 50 DJEA COc1ccccc1-c1ccc(/C=C/C(=O)c2ccccc2)o1 4152223 UVVCQCVAJMULKL-ACCUITESSA-N 304.345 4.851 30 50 DJEA biogenic N#Cc1ccc(-c2ccccc2)nc1Sc1ccc(F)cc1 3128229 BIEIMFRJXAMDFC-UHFFFAOYSA-N 306.365 4.911 30 50 DJEA O=C(/C(=C/c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1 4210882 ZPMGXZAHWBYUMY-SDXDJHTJSA-N 324.383 4.986 30 50 DJEA COc1ccc(C(=O)/C=C/Nc2ccccc2C(F)(F)F)cc1 860204 FVEYDSVADBJYOF-ZHACJKMWSA-N 321.298 4.523 30 50 DJEA N#Cc1cc(Cl)ccc1OCc1ccc(Br)cc1 4821185 RBFALLIFSIARMD-UHFFFAOYSA-N 322.589 4.553 30 50 DJEA Clc1ccc(CCC/C=N/OCc2cccnc2)cc1Cl 2325738845 AYQOIYHZCKNAIN-AWQFTUOYSA-N 323.223 4.914 30 50 DJEA CCCc1cc(N[C@H](C)CC)n2c(nc3ccccc32)c1C#N 91855 GTNCGHTYVKUQEL-CYBMUJFWSA-N 306.413 4.522 30 50 DJEA N#CC1(CSCc2cc(Cl)cc3cccnc23)CCC1 419395085 XMSVBAFQLCQOKO-UHFFFAOYSA-N 302.830 4.815 30 50 DJEA Cc1ccc(O)c(N/C=C/C(=O)c2ccc(Cl)cc2Cl)c1 463240 ZAGNQLKTOQGEII-VOTSOKGWSA-N 322.191 4.816 30 50 DJEA Clc1ccc(/C=N\Nc2nc3ccccc3o2)c(Cl)c1 22135291 DVHWKIHPMFKDGI-IUXPMGMMSA-N 306.152 4.581 30 50 DJEA C=C[C@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 239248003 XVULBTBTFGYVRC-FLFBIERCSA-N 308.506 4.697 30 50 DJEA endogenous,in-man C=CCc1ccc(Oc2ccc(C(F)(F)F)cn2)c(OC)c1 471284 RNRPEPBETPREFF-UHFFFAOYSA-N 309.287 4.630 30 50 DJEA CC(C)c1csc([C@H](C#N)C(=O)c2ccc3c(c2)CCCC3)n1 177751026 XZTBYAYATOIFNJ-MRXNPFEDSA-N 324.449 4.635 30 50 DJEA COc1ccc(-c2csc(N/N=C(\C)c3ccccc3)n2)cc1 4475422 MGDONCFXSNOGFF-DEDYPNTBSA-N 323.421 4.655 30 50 DJEA Cc1cc(C)c([C@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 270538 WGUXTEJRUXRZSE-MRXNPFEDSA-N 322.433 4.693 30 50 DJEA CCCc1cc(NCCC(C)C)n2c(nc3ccccc32)c1C#N 91859 BQALPPHRWBNQPE-UHFFFAOYSA-N 320.440 4.770 30 50 DJEA Clc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 18059059 YQKYELGBAMTOTP-VCHYOVAHSA-N 313.813 4.910 30 50 DJEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)cc2)cc1 16183101 AGWDPIITKBGWBG-VAWYXSNFSA-N 301.773 4.547 30 50 DJEA CCCCCCCCCCCCCCCCOC[C@H](O)CO 8437480 OOWQBDFWEXAXPB-LJQANCHMSA-N 316.526 4.838 30 50 DJEA biogenic,in-vitro Cc1cccc(CSc2oc(-c3ccccc3)nc2C#N)c1 170623814 UVUKCLNOULYQQW-UHFFFAOYSA-N 306.390 4.814 30 50 DJEA C=C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1 223475380 ZLLPITNCLGRVCT-UHFFFAOYSA-N 319.404 4.588 30 50 DJEA C=CCO[C@H](c1ccccc1)c1nc2ccccc2n1CC=C 5042128 NBXGDDCWQYVEJL-LJQANCHMSA-N 304.393 4.514 30 50 DJEA COc1ccccc1/C=N/N(c1ccccc1)c1ccccc1 5006001 BPYRNVCDDSWJSG-LTGZKZEYSA-N 302.377 4.867 30 50 DJEA C=CCc1cccc(C2Nc3cccc4cccc(c34)N2)c1O 405760 TUGTWSOIUHTFFL-UHFFFAOYSA-N 302.377 4.810 30 50 DJEA C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)/C=C/C=C/c1ccccc1 5004739 UEVNPSCFNBRNQH-MADPPKRWSA-N 319.360 4.837 30 50 DJEA Oc1ccccc1/C=N/c1ccccc1/N=C/c1ccccc1O 18177229 HXFYGSOGECBSOY-JFMUQQRKSA-N 316.360 4.599 30 50 DJEA in-vitro N#Cc1nc(-c2ccccc2)oc1SCc1ccccc1F 170623813 DZHFABFEXDSPLT-UHFFFAOYSA-N 310.353 4.645 30 50 DJEA C=CCOc1ccccc1CN1CC=C(c2ccc(F)cc2)CC1 4986185 UCLUZWZGIDPAFK-UHFFFAOYSA-N 323.411 4.680 30 50 DJEA O/N=C/c1ccc(OCc2cccc3ccccc23)c(Cl)c1 6942584 RGZYPGTXUPCOGG-RGVLZGJSSA-N 311.768 4.880 30 50 DJEA C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(C)cc1 9667254 MFJIJELSUGOCJC-XSFVSMFZSA-N 307.422 4.955 30 50 DJEA CC(/C=C1\SC[C@](C)(O)N1c1ccccc1)=Nc1ccccc1 334157279 XMAGPDXIOMDNKB-BATOSASMSA-N 324.449 4.582 30 50 DJEA CC(C)c1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1 17179961 NAEFAIMKWNJWBA-RGVLZGJSSA-N 324.815 4.853 30 50 DJEA COc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1 4076122 DHXLLUAGKYAOSO-ACCUITESSA-N 304.345 4.851 30 50 DJEA O=C(/C=C/c1ccccc1Cl)c1ccc(Br)cc1 4775394 BEAOMTXVYPADSY-JXMROGBWSA-N 321.601 4.999 30 50 DJEA Cc1cccc(CSCC/N=C(/S)Nc2ccccc2)c1 8683571 WMWUKVGFJMEURD-UHFFFAOYSA-N 316.495 4.626 30 50 DJEA COc1cc(C#N)ccc1OCc1ccccc1-c1ccccc1 2325865648 KLFGPNHPWAITKV-UHFFFAOYSA-N 315.372 4.813 30 50 DJEA CCCCCCCCc1cccc([C@@H]2CC[C@](N)(CO)C2)c1 200910787 BHMMMQCPFZQAMU-WOJBJXKFSA-N 303.490 4.547 30 50 DJEA CC(C)(C#N)CCCOC(=O)C1(c2ccc(Cl)cc2)CCC1 170615754 VRCNKETXOGIVBA-UHFFFAOYSA-N 319.832 4.635 30 50 DJEA N#Cc1ccccc1NC(=O)Nc1cccc(Cl)c1Cl 398201 NDJUROLVCCHIIN-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA COc1ccc2nc(/N=C(O)\C=C\c3ccccc3)sc2c1 8974790 MMURPMJHHIRRJA-JXMROGBWSA-N 310.378 4.606 30 50 DJEA biogenic C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)cc1 6492601 OZSIWFDGPNJECO-VAWYXSNFSA-N 316.198 4.648 30 50 DJEA CCCCCCCCCCCCCCCC(=O)N[C@H](C)CO 59258172 RYVPKPNOVYCJAP-GOSISDBHSA-N 313.526 4.965 30 50 DJEA in-vitro Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1Cl 2164902 YCIXCUXLLDQWGM-CAOOACKPSA-N 309.152 4.961 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)o1)C2 95117741 TWOJKOIJYDCQRB-ZDUSSCGKSA-N 306.365 4.507 30 50 DJEA CCN(CC)CC#CCN1c2ccccc2Sc2ccccc21 2836083 XSEMONHSGKQGTJ-UHFFFAOYSA-N 322.477 4.635 30 50 DJEA biogenic O=C(/C=C\c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1 25691758 FQWBVMFYEFHWJQ-RAXLEYEMSA-N 303.317 4.644 30 50 DJEA CC(C)c1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N 136700321 MEZRFIQBEDASHL-UHFFFAOYSA-N 303.221 4.682 30 50 DJEA O=C(/C=C\c1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1 4582724 REXWLCHTISSSJF-FPLPWBNLSA-N 322.147 4.798 30 50 DJEA COc1ccc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)cc1 5393874 RSELXVHXFRLHNS-VGOFMYFVSA-N 321.420 4.582 30 50 DJEA CCN1C=C(c2ccc3ccccc3n2)[C@H](C#N)c2ccccc21 406370 YHJMLNDBAHERDL-QGZVFWFLSA-N 311.388 4.723 30 50 DJEA C=CCc1ccccc1OCCCOc1ccc(C)cc1OC 2984955 VBIHFPRRBHHIMS-UHFFFAOYSA-N 312.409 4.580 30 50 DJEA C=C(C(=O)Nc1ccc(SCc2cccnc2)cc1)C1CCC1 2325804507 UJMQRTOJFGPBSD-UHFFFAOYSA-N 324.449 4.669 30 50 DJEA N#C[C@@H](Cc1cccs1)c1ncc(C(F)(F)F)cc1Cl 1403110 FGVRQOGQXMNHGR-MRVPVSSYSA-N 316.735 4.665 30 50 DJEA O=C(OCCCCCCCCCCCS)C(F)(F)F 44630078 YOZNBMSWVPXLKM-UHFFFAOYSA-N 300.386 4.533 30 50 DJEA O=C1C(=C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 1228663 DABOCHPSTHGYLH-UHFFFAOYSA-N 310.352 4.568 30 50 DJEA C=C[C@@H]([C@@]1(C=O)CC[C@@H]2CCCC[C@@]2(C)C1=O)[Si](C)(C)C 169831962 SZQFFJBFJODMAC-ONIAQPFYSA-N 306.522 4.626 30 50 DJEA C[C@@H]1CCCCN1Cc1ccc(CNc2ccc(C#N)cc2)cc1 603857757 QYBRRAITRUJDKV-QGZVFWFLSA-N 319.452 4.545 30 50 DJEA C=C(C)[C@@H]1CC=C(CN2CCN(c3cc(C)ccc3C)CC2)CC1 4980556 RVJIICXZNLNWOP-OAQYLSRUSA-N 324.512 4.728 30 50 DJEA Oc1ccccc1/C=N/Nc1nc2ccccc2c2ccccc12 4948545 FKPPAACTGBBTKM-FYJGNVAPSA-N 313.360 4.540 30 50 DJEA N#CC(CC(=O)c1ccccc1)(c1ccccc1)c1ccccc1 71770871 OXWBHMDESRUTPC-UHFFFAOYSA-N 311.384 4.769 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccco1 210471 UPVPQCQAZKMGJE-GOSISDBHSA-N 308.381 4.502 30 50 DJEA biogenic N#Cc1cc([N+](=O)[O-])cc2c1C=Cc1c(ccc3ccccc13)O2 87896 GMESCQUYSMRXES-UHFFFAOYSA-N 314.300 4.896 30 50 DJEA biogenic Oc1ccccc1N=Cc1ccc(C=Nc2ccccc2O)cc1 254765743 VVMRPNQOQNNHGI-UHFFFAOYSA-N 316.360 4.599 30 50 DJEA N#Cc1nc(-c2cccc(Cl)c2)oc1NCCc1ccccc1 1050011 NLWWEXJCVXAJHS-UHFFFAOYSA-N 323.783 4.521 30 50 DJEA CCCOc1ccc(/C=N/N=C/c2ccc(OCCC)cc2)cc1 1692749 DAQYIKFACWFXHZ-YHARCJFQSA-N 324.424 4.717 30 50 DJEA CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(C)cc2)cc1 4819014 WDJATTGCVJRVEU-JQIJEIRASA-N 309.409 4.982 30 50 DJEA C#Cc1ccccc1NC(=O)Nc1cc(Cl)cc(Cl)c1 2325818621 NCPJMACZOZYJGH-UHFFFAOYSA-N 305.164 4.619 30 50 DJEA Oc1ccccc1/C=N/c1ccc(Br)cc1Cl 3091511 NRLBOTPCSGZMFU-LZYBPNLTSA-N 310.578 4.559 30 50 DJEA COc1cccc(Sc2oc(-c3ccc(C)cc3)nc2C#N)c1 334162146 KTSWFIGFWDEDQF-UHFFFAOYSA-N 322.389 4.682 30 50 DJEA O=C(/C=C\c1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1 4582415 BIRXXCJOPLSMRD-HJWRWDBZSA-N 322.147 4.798 30 50 DJEA Cc1nc(C)c(C#N)c(-c2sc3ccccc3c2Cl)c1C#N 1382802 BLISLRCYCVBVKI-UHFFFAOYSA-N 323.808 4.977 30 50 DJEA Cc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 44923 KSQNJBLHHLVGLC-UHFFFAOYSA-N 312.376 4.720 30 50 DJEA Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1 351793 RSPZFCKUKAOUTN-UHFFFAOYSA-N 323.783 4.787 30 50 DJEA CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 256376985 FGPGANCDNDLUST-VXAANUECSA-N 316.485 4.659 30 50 DJEA CC(C)c1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N 529228 GXCQILFRWOPLSP-UHFFFAOYSA-N 318.424 4.837 30 50 DJEA CCCn1c2ccc(C(C)=NO)cc2c2cc(C(C)=NO)ccc21 252679215 JNXLXWXDFRJHTM-UHFFFAOYSA-N 323.396 4.601 30 50 DJEA CCCOc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1 2994006 DWPGCAAWGRERHX-VAWYXSNFSA-N 315.800 4.937 30 50 DJEA O=C(Nc1ccc(Cl)c(Cl)c1)ON=C1CCCCC1 4583074 BNRUTIOVARXCFP-UHFFFAOYSA-N 301.173 4.862 30 50 DJEA COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2OC)cc1 3156625 SPGHFMGVNXZQOH-GIJQJNRQSA-N 310.180 4.761 30 50 DJEA COc1cccc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1 5073199 GLWJJCJFKRXZLX-CMDGGOBGSA-N 307.176 4.898 30 50 DJEA N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(Cl)cc1 1387395 NXCOSEVTWKTBJY-UHFFFAOYSA-N 323.808 4.820 30 50 DJEA COc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1 5068405 NSZMURCNUHIMRN-MDZDMXLPSA-N 307.176 4.898 30 50 DJEA CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1 19771487 ITAJHAYCPVJQME-UHFFFAOYSA-N 305.425 4.595 30 50 DJEA aggregator Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N=C3)cc1 100128170 YFHWURMNGPHXAN-OAHLLOKOSA-N 302.377 4.524 30 50 DJEA Oc1ccc(Cl)cc1/C(=N/Nc1ccccc1)c1ccccc1 5584434 CHXRDWAXPIFQRM-ZBJSNUHESA-N 322.795 4.910 30 50 DJEA CCCCCCCCC[C@@H](C)N(CC)C(=O)CN(CC)CC 101014512 ZVBMJJRMMWZYQU-GOSISDBHSA-N 312.542 4.706 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCCCC2)c1 48270 WSYUCLVZSCUMLJ-UHFFFAOYSA-N 300.446 4.540 30 50 DJEA N#Cc1ccc(CSc2nc3ccccc3o2)c(Cl)c1 133779 QUWMSVHBWBDJAV-UHFFFAOYSA-N 300.770 4.645 30 50 DJEA CCc1occc1/C(O)=N/C1(C#N)CCC(C(C)(C)C)CC1 331199519 VYLJAVVCNBHMKC-UHFFFAOYSA-N 302.418 4.645 30 50 DJEA O=C(C[n+]1cccc2ccccc21)c1ccc(-c2ccccc2)cc1 1559956 MPEDRRVGJQFNFL-UHFFFAOYSA-N 324.403 4.677 30 50 DJEA O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(-c2ccccc2)cc1 5061798 BVNRXUWJCLOPRS-ZRDIBKRKSA-N 319.316 4.751 30 50 DJEA Cc1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1C#N 1875335288 ZWUIHIALFGNTNX-UHFFFAOYSA-N 313.356 4.899 30 50 DJEA Cc1ccccc1-c1nc(C#N)c(NCc2ccc(Cl)cc2)o1 2835548 RMSPOPRUNNGNGO-UHFFFAOYSA-N 323.783 4.787 30 50 DJEA CCCCCCCCOc1cc(O)c(C(=O)OC)cc1Cl 100733704 FACBJGWJXULJDU-UHFFFAOYSA-N 314.809 4.572 30 50 DJEA Cc1ccc(C(=O)ON=C2c3ccccc3-c3ccccc32)cc1 2831641 FPEBCQHOCFHXBX-UHFFFAOYSA-N 313.356 4.585 30 50 DJEA CCOc1ccc(N/C(S)=N\[C@H](C)c2cccs2)cc1 8684780 BCQFBFAOXIBMPF-LLVKDONJSA-N 306.456 4.606 30 50 DJEA C=C(Br)Cn1c(-c2ccccc2)nc2ccccc21 238951 XGQBTFOINCGEAU-UHFFFAOYSA-N 313.198 4.612 30 50 DJEA C=CCSc1nnc(-c2sc3ccccc3c2Cl)o1 2694765 MSDRSKDXUDPBQP-UHFFFAOYSA-N 308.815 4.883 30 50 DJEA CC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccccc1 19204376 FOUGEEIZZAVBAS-ISRFRVOZSA-N 316.400 4.588 30 50 DJEA CC[C@@H]1C(=NO)[C@H](CC)[C@@H](c2ccccc2)N[C@H]1c1ccccc1 36386799 CKEIFXSNZGOKPW-FGYAAKKASA-N 322.452 4.955 30 50 DJEA CCCCCCCCCC(=O)Nc1ccc(C(=O)OC)cc1 2057662 PCSCYWLHEOQBQA-UHFFFAOYSA-N 305.418 4.552 30 50 DJEA biogenic O=C(/C=C/c1cccc([N+](=O)[O-])c1)Sc1ccc(Cl)cc1 2534681 LOZKDGVAKACRJR-RUDMXATFSA-N 319.769 4.580 30 50 DJEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccsc1 4953321 DGTNRCJOXSDJCJ-JYRVWZFOSA-N 317.460 4.652 30 50 DJEA C/C(=N\OCc1cccnc1)[C@H]1C[C@H]1c1c(F)cccc1Cl 2325749938 CXIIBKYEQZITEY-MJEDVLLRSA-N 318.779 4.570 30 50 DJEA C=CC[C@]1(O)C[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1CC 13633514 CSTHTSWEEQLRRV-LRSLUSHPSA-N 321.464 4.796 30 50 DJEA C=CCCCCC[C@@]1(O)[C@](O)(CC=C)[C@H]2CC[C@@]1(C)C2(C)C 216544061 WIQLIVFIKSRNHM-LEAZDLGRSA-N 306.490 4.617 30 50 DJEA Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C 1054814 BLHMXMCZHREJOF-UHFFFAOYSA-N 310.378 4.544 30 50 DJEA C=CCc1ccc(OCCOc2ccccc2Cl)c(OC)c1 2983697 CMLJVZVMNCHYRA-UHFFFAOYSA-N 318.800 4.535 30 50 DJEA Oc1ccccc1/C=N/Nc1c(Cl)cc(Cl)cc1Cl 4837985 YXMRSGBXIWJCSV-REZTVBANSA-N 315.587 4.798 30 50 DJEA CC(C)(C)C(=O)Oc1ccc(/C=C/C(=O)c2ccccc2)cc1 4118212 ROSHFPPQFJJKBO-SDNWHVSQSA-N 308.377 4.534 30 50 DJEA O=C(/C(=C/c1ccco1)c1nc2ccccc2o1)c1ccccc1 4803727 NKSZWYYFSALITI-SSZFMOIBSA-N 315.328 4.844 30 50 DJEA CCCC(=O)C1=C(Nc2ccc(C)c(C)c2)CC(C)(C)CC1=O 287287 SIESKXZJLRATNN-UHFFFAOYSA-N 313.441 4.728 30 50 DJEA N#Cc1c(Sc2ccccc2)ncc2cc3ccccc3nc12 302645 GYGNTBSGPUFNTO-UHFFFAOYSA-N 313.385 4.806 30 50 DJEA CCc1ccc(-c2c(C)sc(NC(=O)C3CCC3)c2C#N)cc1 1055225 DILBKSKFEHCPGW-UHFFFAOYSA-N 324.449 4.896 30 50 DJEA CCOc1cc(/C=N/O)ccc1OCc1cccc2ccccc12 16689188 IQAIVSSNQSYUFF-FYJGNVAPSA-N 321.376 4.626 30 50 DJEA N#Cc1cc2c(nc1Sc1ccc(Cl)cc1)CCCC2 4050971 JDHJQEUZRSLJMA-UHFFFAOYSA-N 300.814 4.637 30 50 DJEA C[C@H](CCC#N)Sc1nnc(-c2ccc3ccccc3c2)o1 252489512 JSFAZGKIJCDMAL-GFCCVEGCSA-N 309.394 4.674 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 100128215 LQVUBIXFBGEFOM-OAHLLOKOSA-N 302.377 4.605 30 50 DJEA C=CCc1ccccc1OCCCOc1ccc(OCC)cc1 2984776 YAVPTGZJCKNFEO-UHFFFAOYSA-N 312.409 4.662 30 50 DJEA CCOc1ccccc1N/C(C)=C/C(=O)c1ccc(Cl)cc1 16693499 YIZFGJQDWGQDEY-OUKQBFOZSA-N 315.800 4.937 30 50 DJEA CCSc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 606422496 XVCPVNIHYUSVPO-UHFFFAOYSA-N 305.406 4.523 30 50 DJEA CC(C)[C@](C#N)(CCCN1CCCC1)c1ccccc1Cl 408082 SIJSUSIXNFIBQT-GOSISDBHSA-N 304.865 4.633 30 50 DJEA O=C(Nc1ccccc1Cl)O/N=C\c1ccccc1Cl 5006181 RAANLPCWJVHKPH-MFOYZWKCSA-N 309.152 4.576 30 50 DJEA C=CCn1c2ccccc2n2cc(-c3ccc(Cl)cc3)nc12 184069 DAGBREFBBICWJE-UHFFFAOYSA-N 307.784 4.795 30 50 DJEA C=C(C)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 4027695 NCKNPWJOYSEFBD-UHFFFAOYSA-N 320.388 4.647 30 50 DJEA biogenic C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 5816492 RNHCXZYJJVUMHU-CSKARUKUSA-N 307.727 4.817 30 50 DJEA CSc1ccccc1/N=C/c1nc(-c2ccccc2)oc1O 13131016 NAFBKLZPZGSDOA-WOJGMQOQSA-N 310.378 4.520 30 50 DJEA Cc1cc(C)c[n+]([C@@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 1955946 UGJLKJABSKXYGH-SFHVURJKSA-N 316.424 4.702 30 50 DJEA C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1 9015833 LFCHRQPHDAUMER-RBZFPXEDSA-N 304.393 4.518 30 50 DJEA N#Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 151669 ZEXHGNDTLDMPMI-UHFFFAOYSA-N 312.781 4.679 30 50 DJEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1C 2050025055 QNIUQFWCFUJUMI-UHFFFAOYSA-N 317.392 4.508 30 50 DJEA Clc1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1 4365273 UZAXZVMOHUSLBC-VCHYOVAHSA-N 313.813 4.910 30 50 DJEA CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC 19608456 BDGAFOFFHLDFCS-UHFFFAOYSA-N 311.429 4.871 30 50 DJEA aggregator Oc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1 4991978 JPKNJIWZTHAODX-REZTVBANSA-N 315.587 4.798 30 50 DJEA C=CCCC[C@@]12CCCC[C@@](CCCC=C)(CC1)S2(=O)=O 43199202 QRMNIYNVCFVGSF-HDICACEKSA-N 310.503 4.959 30 50 DJEA Cc1ccc2c(c1)c1c(n2C)C(=O)/C(=C/c2ccc(F)cc2)CC1 445119 ITNOIRJWIMUYIG-NTCAYCPXSA-N 319.379 4.838 30 50 DJEA Cc1cccc([C@@H](C#N)c2ncc(C(F)(F)F)cc2Cl)c1 1385485 FMJSLWFMDBFGMP-GFCCVEGCSA-N 310.706 4.718 30 50 DJEA Cc1ccc(-n2nc(C)c(/C=N/Nc3ccccc3)c2Cl)cc1 12462099 JBSIIVPHFYVHGM-UDWIEESQSA-N 324.815 4.589 30 50 DJEA C=CCn1c(SCc2ccccc2)nnc1-c1ccc(C)cc1 151671 CJUCDKFLGNRYCN-UHFFFAOYSA-N 321.449 4.732 30 50 DJEA Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)ccc2ccccc12 4187302 PTDBNXDGLGOFOQ-YBFXNURJSA-N 306.321 4.513 30 50 DJEA Cc1ccc(N/C=C/C(=O)c2cccs2)c(Br)c1 6430826 SUJULGSOVWYFPK-VOTSOKGWSA-N 322.227 4.628 30 50 DJEA CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 256376986 FGPGANCDNDLUST-XUDSTZEESA-N 316.485 4.659 30 50 DJEA C=CCn1c(O)c2c(-c3ccccc3)c(C)sc2nc1=S 253496632 ABEQGDVGMIZVDB-UHFFFAOYSA-N 314.435 4.694 30 50 DJEA CCOc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 42603 LILZXGWRQBRMKC-UHFFFAOYSA-N 300.361 4.686 30 50 DJEA N#CCSc1ncnc2scc(-c3ccc(Cl)cc3)c12 1911874 KDBZOUKDVQFBJF-UHFFFAOYSA-N 317.826 4.627 30 50 DJEA COc1ccc(/N=C/C=C/C=C/Nc2ccc(OC)cc2)cc1 2597416 MKWQZQCORPNCEQ-WBAJKMBDSA-N 308.381 4.588 30 50 DJEA N#Cc1ccc(N2CCC[C@@H]2c2ccco2)cc1C(F)(F)F 116262513 KVGDTYAIVCUTOP-CQSZACIVSA-N 306.287 4.512 30 50 DJEA CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 13119936 XLYIKINYBVURBX-BRCNXJTOSA-N 308.425 4.565 30 50 DJEA N#Cc1ccccc1NC(=O)Nc1cc(Cl)ccc1Cl 398093 WMVZPYKGGVKGNH-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA C=C(Cl)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 316480 AGZNZZQCDZYYSL-UHFFFAOYSA-N 312.752 4.591 30 50 DJEA C/C=C/c1c(F)c(F)c(Oc2ccccc2C#N)c(F)c1F 471701 QRXMVIIXOBWWQP-GORDUTHDSA-N 307.246 4.940 30 50 DJEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)o1 504073 KOGCTZKGWFPLTN-LJQANCHMSA-N 322.408 4.810 30 50 DJEA Fc1ccccc1COc1cccc(/C=N/Nc2ccccc2)c1 5093395 WXYOJZHQALDPHZ-HYARGMPZSA-N 320.367 4.851 30 50 DJEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)o1)C2 95117740 TWOJKOIJYDCQRB-CYBMUJFWSA-N 306.365 4.507 30 50 DJEA O=C(C1=CC(c2ccccc2)=Nc2ccccc2N1)c1ccccc1 1560014 RXDBRQDGFJSHAT-UHFFFAOYSA-N 324.383 5.000 30 50 DJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccs1 210479 DWCFHVFCERGUIS-SFHVURJKSA-N 324.449 4.970 30 50 DJEA N#Cc1ccc(CO)c(-c2cc(C(F)F)cc3ccccc23)c1 1875338694 HSIPYCUGCMUREY-UHFFFAOYSA-N 309.315 4.808 30 50 DJEA O=C1/C(=C/c2ccc(Cl)cc2Cl)COc2ccccc21 4089063 TUVLRABRHGSUMF-YRNVUSSQSA-N 305.160 4.652 30 50 DJEA Cc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1 135236 ZBKSROCQZJSBNN-UHFFFAOYSA-N 312.376 4.720 30 50 DJEA Cc1ccc2c(c1)c1c(n2C)C(=O)/C(=C/c2ccccc2)CC1 977944 RGXFCZZXRGENNT-DTQAZKPQSA-N 301.389 4.699 30 50 DJEA CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 31158354 JJGYRVZPUJUFTR-DKFVKDFSSA-N 320.473 4.855 30 50 DJEA CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 566758 VYRKRYIWDIFJAF-VXLYETTFSA-N 322.191 4.921 30 50 DJEA C=CCN(CC=C)CCCOc1ccccc1-c1ccccc1 2839744 GIEXCWTVNJOLRP-UHFFFAOYSA-N 307.437 4.797 30 50 DJEA COc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 1776110918 YZEBQTCYMWNPMD-BUHFOSPRSA-N 309.409 4.801 30 50 DJEA O=C(/C=C/C=C/c1ccccc1)C(=O)/C=C/C=C/c1ccccc1 4792732 KRSCDLWSPVQHBY-FVRNMFRHSA-N 314.384 4.664 30 50 DJEA O=C(/C=C/c1ccc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])cc1 5073076 WYMLAYZNAKHRHK-ZRDIBKRKSA-N 319.316 4.751 30 50 DJEA O/N=C1\CCCc2nc(-c3ccccc3)cc(-c3ccccc3)c21 106969758 YSVVSCMGKVYIQA-FCDQGJHFSA-N 314.388 4.930 30 50 DJEA C/C(=N/Nc1c(Cl)cncc1Cl)c1ccc(Cl)s1 4750772 IKRLAVSIMVUFDB-SOFYXZRVSA-N 320.632 4.939 30 50 DJEA C=CCn1c(NCc2cccc3ccccc23)nc2ccccc21 612841 QQGDPOVSYBTEJB-UHFFFAOYSA-N 313.404 4.988 30 50 DJEA CCc1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1 13931124 AJMAIBOMZGOQKJ-CYBMUJFWSA-N 316.445 4.525 30 50 DJEA CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 3894837 ZSPPPAFDNHYXNW-FMQUCBEESA-N 323.356 4.750 30 50 DJEA CC1=C2CCC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O 169832262 HHIZTRVIZISSHB-ROUUACIJSA-N 324.537 4.554 30 50 DJEA N#Cc1cc([N+](=O)[O-])ccc1/C=C/c1cccc2ccccc12 4796043 VHMBDGVKIKJPKC-CMDGGOBGSA-N 300.317 4.790 30 50 DJEA N#Cc1ccccc1-c1ccc(CSC2CCOCC2)cc1 131508384 UYJOWCDAAGZHBH-UHFFFAOYSA-N 309.434 4.637 30 50 DJEA COc1cccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c1 5068301 BQQIJFUHPHFUEB-CMDGGOBGSA-N 307.176 4.898 30 50 DJEA CO[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358505 UWXJGQPTBMQNOW-UXXOSCIKSA-N 302.458 4.533 30 50 DJEA CC(C)Oc1ccc(/C=N/N=C/c2ccc(OC(C)C)cc2)cc1 2227868 YETDZLXYQVADOV-JFMUQQRKSA-N 324.424 4.714 30 50 DJEA O=C(/C(=C/c1ccco1)c1nc2ccccc2[nH]1)c1ccccc1 4851368 MAJUSLLZEQEWIW-SSZFMOIBSA-N 314.344 4.579 30 50 DJEA CCCCCCCCCCCCCCC[C@H](O)S(=O)(=O)O 59681874 ZVMPSYSRUJVRMP-MRXNPFEDSA-N 322.511 4.674 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCCC[C@@H]2C)c1 287209 RQGQGFATMFYGKQ-HNNXBMFYSA-N 300.446 4.539 30 50 DJEA C/C(CCc1ccc(C)o1)=N\N=C(/C)CCc1ccc(C)o1 4949570 FNEVZXIPBPRJBR-IWGRKNQJSA-N 300.402 4.892 30 50 DJEA N#Cc1nc(/C=C/c2ccc(F)cc2)oc1NC1CCCCC1 8613012 TZMVWPYJEOAJFE-DHZHZOJOSA-N 311.360 4.600 30 50 DJEA N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1 3047564 FIWXYBMYIXCSKG-UHFFFAOYSA-N 314.719 4.777 30 50 DJEA Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1 6551029 XMABZXOXSBOJCW-UHFFFAOYSA-N 317.417 4.616 30 50 DJEA C=CCn1c(O)c2c(-c3ccc(F)cc3)csc2nc1=S 238899350 FXEMIQPFVXYAMG-UHFFFAOYSA-N 318.398 4.525 30 50 DJEA COc1cccc(C/N=C(/S)Nc2cccc(Cl)c2C)c1 477279 ODVLANQXMWIALU-UHFFFAOYSA-N 320.845 4.555 30 50 DJEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N/O)CC[C@@]43C)[C@@H]1CC/C2=N\O 253500082 VSOSHXRSNPGDSE-ARPAKILGSA-N 318.461 4.690 30 50 DJEA biogenic CCOC(=O)/C(=C/c1c2ccccc2cc2ccccc12)C(C)=O 1995833 CDIYMHBFBYSKRQ-CPNJWEJPSA-N 318.372 4.529 30 50 DJEA N#C[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 15769376 NZIHREWVSWLSLW-JOCHJYFZSA-N 312.416 4.954 30 50 DJEA Cc1cc(C(F)(F)F)c(C#N)c(SCc2ccccc2)n1 4007370 GKKIAXBIOGFSMR-UHFFFAOYSA-N 308.328 4.573 30 50 DJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)cc1 4076130 OJZYSTZUTVNABL-ZRDIBKRKSA-N 322.335 4.990 30 50 DJEA CC(/C=C1\SC[C@@](C)(O)N1c1ccccc1)=Nc1ccccc1 334157281 XMAGPDXIOMDNKB-WSSLBDGDSA-N 324.449 4.582 30 50 DJEA CCC/N=C(/S)Nc1cc2oc3ccccc3c2cc1OC 6333294 WVBAUXOKKJCRQY-UHFFFAOYSA-N 314.410 4.702 30 50 DJEA Cc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c(O)c1 1776110917 WXVYNOYEPKKTHG-VAWYXSNFSA-N 309.409 4.807 30 50 DJEA COc1nc(-c2cccs2)cc(-c2ccc(C)cc2)c1C#N 75232 XTHDDXXWPFNIMJ-UHFFFAOYSA-N 306.390 4.666 30 50 DJEA aggregator Cc1ccc(-c2csc(N/N=C/c3ccc(F)cc3)n2)cc1 5417011 URJYSRNVMIADDA-VXLYETTFSA-N 311.385 4.704 30 50 DJEA C/C(=N\OCc1cccnc1)[C@@H]1C[C@@H]1c1c(F)cccc1Cl 2325749937 CXIIBKYEQZITEY-IGVYIQQOSA-N 318.779 4.570 30 50 DJEA COc1ccc(-c2cc(-c3ccccc3)[nH]c(=S)c2C#N)cc1 113939 AETDFPIPBBHCQI-UHFFFAOYSA-N 318.401 4.958 30 50 DJEA C=CCCCCC[C@]1(O)[C@](O)(CC=C)[C@H]2CC[C@@]1(C)C2(C)C 104309140 WIQLIVFIKSRNHM-FRYIKTPZSA-N 306.490 4.617 30 50 DJEA O=C(/C=C/c1cccc(Br)c1)c1ccc(Cl)cc1 4582771 CLCKUHZBRBOVTR-RUDMXATFSA-N 321.601 4.999 30 50 DJEA C/C(=C\c1ccc(C(C)(C)C)cc1)C(=O)c1c(C)cc(C)[nH]c1=O 5034051 DPCKRIFIDIBLKN-WYMLVPIESA-N 323.436 4.575 30 50 DJEA CC1(C)[C@H]2CC[C@]1(C)/C(=N\OC(=O)c1cc3ccccc3o1)C2 12384178 PNRLHEDQDUTSJZ-PBVOBFSTSA-N 311.381 4.792 30 50 DJEA N#Cc1cccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1 225661706 XXKLMFCYNAZGGR-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA Cc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1[N+](=O)[O-] 271080 ORXAOOMGVHZKTC-YBFXNURJSA-N 306.321 4.513 30 50 DJEA CCC(Nc1cccc2ccccc12)=C1C(=O)CC(C)(C)CC1=O 437409 NPVSUHBSQKKGRP-UHFFFAOYSA-N 321.420 4.874 30 50 DJEA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)CCC[C@@H]4[C@@H]3C[C@@H]3O[C@@]32C1 5275704 TZWWSSIPDKXTCH-JXWNYMAMSA-N 304.474 4.566 30 50 DJEA COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F 72109301 BDZOPPCXQXPRKH-ZHACJKMWSA-N 306.283 4.610 30 50 DJEA in-vitro N#C[C@H](Cc1cccs1)c1ncc(C(F)(F)F)cc1Cl 1403109 FGVRQOGQXMNHGR-QMMMGPOBSA-N 316.735 4.665 30 50 DJEA CCCCCCCCCCCC[C@@H](C(=O)OC)[N+](C)(C)C 100690091 HGKGBWDZLVDDMQ-KRWDZBQOSA-N 300.507 4.545 30 50 DJEA C=CCCCCC[C@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@]1(O)CC=C 257358776 WIQLIVFIKSRNHM-FFGOWVMKSA-N 306.490 4.617 30 50 DJEA CCOc1ccc(C/N=C(/S)Nc2ccccc2)cc1Cl 18177316 XUGVAQQYXUOUNN-UHFFFAOYSA-N 320.845 4.637 30 50 DJEA CCOc1ccc2ccccc2c1/C=N/c1cccc([N+](=O)[O-])c1 100221303 VQFPAJJRQQZSGS-DEDYPNTBSA-N 320.348 4.897 30 50 DJEA O=[N+]([O-])c1ccc(OC(=Nc2ccccc2)c2ccccc2)cc1 254857020 ZMLFRLJAAHTHBN-UHFFFAOYSA-N 318.332 4.752 30 50 DJEA N#Cc1ccccc1/N=C/c1ccc(C#Cc2ccccc2)cc1 4534925 YTUPTLXUJNBDPP-JJIBRWJFSA-N 306.368 4.709 30 50 DJEA N#Cc1cc([N+](=O)[O-])ccc1Sc1cccc(C(F)(F)F)c1 3104535 LOLPYLMGZKZXSL-UHFFFAOYSA-N 324.283 4.636 30 50 DJEA COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1 27529346 GLRXORXHVZWQJB-UHFFFAOYSA-N 315.442 4.797 30 50 DJEA Cc1ccc(C(O)=Nc2cccc(NCC(F)(F)F)c2)c(C)c1 328594516 PVAIQYCYZLWZPY-UHFFFAOYSA-N 322.330 4.914 30 50 DJEA N#CCC(=O)c1ccccc1Oc1cc(Cl)cc(Cl)c1 4105451 FFXAACAXRVCUCU-UHFFFAOYSA-N 306.148 4.882 30 50 DJEA Clc1ccc([C@@H]2CC/C(=N\OCc3cccnc3)C2)cc1 2325751010 YZFYJTZUMVFZHQ-XZOUCZQKSA-N 300.789 4.575 30 50 DJEA N#Cc1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1 397970 UYPQGPGTVMIVDW-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA CC(=O)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253530724 SFXPZLCQRZASKK-JXJRQGLWSA-N 316.485 4.515 30 50 DJEA biogenic C=CCc1cc(C(C)(C)c2ccc(O)c(CC=C)c2)ccc1O 2556992 WOCGGVRGNIEDSZ-UHFFFAOYSA-N 308.421 4.881 30 50 DJEA CC1(C)[C@@H]2CC[C@H]2[C@@]2(c3ccccc3)O[C@@]12Cc1ccccc1 71785932 VYVHUHVDCLKXML-KRXUUXHPSA-N 304.433 4.960 30 50 DJEA CCOc1ccc(/C=N/c2ccc(Br)cc2)cc1 244709 GGMAHUGXXVLROD-GZTJUZNOSA-N 304.187 4.598 30 50 DJEA Cc1sc(NC(=O)c2ccc3ccccc3c2)c(C#N)c1C 4841293 XRXQBFTWVQVFRU-UHFFFAOYSA-N 306.390 4.642 30 50 DJEA COc1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1O 498381 HOVBKPPEZYAQHB-KGENOOAVSA-N 319.360 4.944 30 50 DJEA O=C(/C=C\C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 17286835 NOWZMUNUVDBDQQ-KTKRTIGZSA-N 305.160 4.615 30 50 DJEA Oc1ccc2ccccc2c1/C=N/Nc1cccc2cccnc12 4991677 COYPDXNNYJBJFE-LPYMAVHISA-N 313.360 4.540 30 50 DJEA C=C[C@H]([C@@]1(C=O)CC[C@@H]2CCCC[C@@]2(C)C1=O)[Si](C)(C)C 169831957 SZQFFJBFJODMAC-IDCNUPLLSA-N 306.522 4.626 30 50 DJEA CC(C)[C@@H]1CC[C@@H](C)/C(=C/c2cnc(-c3ccccc3)nc2)C1=O 32606338 REOLXURCCWLSKQ-LVZKSHKMSA-N 320.436 4.798 30 50 DJEA CC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccccc1 1041933 FOUGEEIZZAVBAS-OKFMSENYSA-N 316.400 4.588 30 50 DJEA C[C@H](/N=C(/O)c1csc(C(C)(C)C)n1)c1ccc(Cl)cn1 330439448 SUUGXSMBNWIIIB-VIFPVBQESA-N 323.849 4.555 30 50 DJEA SC(=Nc1ccc2nc(S)sc2c1)Nc1ccccc1 2495704 PXMPNRFOTDLVBL-UHFFFAOYSA-N 317.464 4.614 30 50 DJEA C=CCSC1=N/C(=C\c2ccc(C(C)C)cc2)C(=O)S1 3000776 ZXNFLWDDSBMKBD-UVTDQMKNSA-N 303.452 4.700 30 50 DJEA C=CCC(CC=C)(NC(=O)c1ccc(F)cc1)c1ccccc1 95859 PQBZWZXOBFEEBI-UHFFFAOYSA-N 309.384 4.603 30 50 DJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(OC)cc2)c1 266599 COICAVVRBNKTHS-UHFFFAOYSA-N 324.424 4.785 30 50 DJEA N#C[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1Cl 1397570 RTJHDDNJNIDKAJ-GFCCVEGCSA-N 304.176 4.874 30 50 DJEA Cc1ccc(C(=O)/C=C/c2ccnc(Cl)c2Cl)cc1C 253421608 YQNREBMVIIDMCO-AATRIKPKSA-N 306.192 4.901 30 50 DJEA FCCCOc1ccc(/C=N/OCc2ccc(Cl)cc2)cc1 4092177 OLBVCHDCBUWBKA-UDWIEESQSA-N 321.779 4.629 30 50 DJEA O=C(/C=C/c1ccc2ccccc2n1)c1ccnc2ccccc12 4532721 YVYLYABCDOETGE-VAWYXSNFSA-N 310.356 4.679 30 50 DJEA CCCCCNc1cc(CCC)c(C#N)c2nc3ccccc3n12 4674936 PQXOAULBSZXYRT-UHFFFAOYSA-N 320.440 4.914 30 50 DJEA CC[C@H](/N=C(\S)NCc1ccc(F)cc1)c1ccc(C)cc1 7373884 HTVCOQMBSKHZJL-KRWDZBQOSA-N 316.445 4.661 30 50 DJEA C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(O)=C(C(=O)OC)C[C@]21C 101141095 ZVMJWDJIMNSFNT-XWESNNAXSA-N 306.446 4.790 30 50 DJEA C(=N/c1nc2ccccc2s1)\Nc1nc2ccccc2s1 2584059 NIPRVEVKPSHDBB-UHFFFAOYSA-N 310.407 4.678 30 50 DJEA C=CCN(CC=C)CCOc1c(Cl)cc(Cl)cc1Cl 20272361 STUDRKNQIVYAFD-UHFFFAOYSA-N 320.647 4.700 30 50 DJEA C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3C(=C)C[C@@]21CC 4097416 RPLCPCMSCLEKRS-BPIQYHPVSA-N 310.481 4.870 30 50 DJEA fda CCCCOc1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 252327516 LKDWYRXNPGIKEN-UHFFFAOYSA-N 312.797 4.622 30 50 DJEA C(=N/Nc1ccccc1)\c1cccc(/C=N/Nc2ccccc2)c1 4532751 QFWOILTZMJENKD-YHARCJFQSA-N 314.392 4.579 30 50 DJEA C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118912814 WDXRGPWQVHZTQJ-OSJVMJFVSA-N 312.453 4.644 30 50 DJEA biogenic,in-vitro N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1 468548 FOUINSAWFOKVDJ-UHFFFAOYSA-N 324.811 4.928 30 50 DJEA C=CCOc1ccc(CN(C)[C@H](C)c2ccccn2)cc1CC=C 55575370 FISZJZUVLQLOIT-QGZVFWFLSA-N 322.452 4.568 30 50 DJEA Cc1nn(C(C)(C)C)cc1[C@H](C)Nc1ccc(C#N)c(Cl)c1 130559041 QPXVDISRLRICBF-NSHDSACASA-N 316.836 4.645 30 50 DJEA COc1cc(C=Nc2ccc3c(c2)Cc2ccccc2-3)ccc1O 257346659 YNDUDKJRXIJBOY-UHFFFAOYSA-N 315.372 4.723 30 50 DJEA Cc1cc(/C=C2\Oc3cc(C)c(Cl)c(C)c3C2=O)ccc1O 1775964891 KJDLCRRYXUSWBH-NVNXTCNLSA-N 314.768 4.587 30 50 DJEA Cc1cc(N/N=C/c2ccccc2Cl)nc(-c2ccccc2)n1 4947383 LPFYSFMUGNXEQK-UDWIEESQSA-N 322.799 4.551 30 50 DJEA O=C1C[C@H](/C=C/c2ccccc2)CC2=C1C=Nc1ccccc1N2 18222967 SYBUKJBJBDHXGJ-SIFUEBAJSA-N 314.388 4.761 30 50 DJEA O=C(/C=C/Nc1ccc(Oc2ccccc2)cc1)c1ccco1 2841217 FRLDJSWCDKJBTJ-OUKQBFOZSA-N 305.333 4.880 30 50 DJEA CCCOc1ccc(/C=C/C(=O)c2cccs2)cc1OCC 5059516 HOQHIYUOJRKDKD-VQHVLOKHSA-N 316.422 4.832 30 50 DJEA Cc1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1 6922777 SXLAYHIHSUBBSD-VOTSOKGWSA-N 307.212 4.715 30 50 DJEA Oc1ccccc1/C=N/c1ccc(OCc2ccc(F)cc2)cc1 675031541 RXQABRCKTOJVAQ-LPYMAVHISA-N 321.351 4.861 30 50 DJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1cc(Cl)ccc1OC)C2 100261627 SODWNTMVABSRPI-KPZWWZAWSA-N 319.832 4.670 30 50 DJEA N#CCc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 581782 DTKAVNLXOUMZMB-UHFFFAOYSA-N 312.372 4.672 30 50 DJEA O=C1/C(=C/c2c(Cl)cccc2Cl)COc2ccccc21 1384417 MJLKAVQFZXXLSA-CSKARUKUSA-N 305.160 4.652 30 50 DJEA CCCCCCCCCCOC(=O)c1ccccc1C(=O)O 2923789 FEFCILUKYGHITK-UHFFFAOYSA-N 306.402 4.682 30 50 DJEA biogenic,in-vitro C=CCc1cccc(C)c1OCCCCN1CCC[C@@H](C)C1 2822972 RYRZTCFJGJRRLE-QGZVFWFLSA-N 301.474 4.614 30 50 DJEA Clc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 4828753 OZQYFCHZZLZBKG-LZYBPNLTSA-N 303.774 4.503 30 50 DJEA CCCCCCCc1ccc(C(=O)Nc2nccs2)cc1 2023241 JKHAFNDJAIVYHR-UHFFFAOYSA-N 302.443 4.908 30 50 DJEA Cc1nc(N/N=C/c2cccc(Cl)c2)cc(-c2ccccc2)n1 4595532 YUSOLVWEJPZIQR-UDWIEESQSA-N 322.799 4.551 30 50 DJEA CC[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 4741372 AWTPOZOKWNQLSD-HOTGVXAUSA-N 318.420 4.703 30 50 DJEA N#Cc1ccccc1CSc1nc2cc3ccccc3cc2[nH]1 4748676 VGZCFPKZVGWFEG-UHFFFAOYSA-N 315.401 4.880 30 50 DJEA O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1 5248555 BIRXXCJOPLSMRD-CMDGGOBGSA-N 322.147 4.798 30 50 DJEA Oc1c(/C=N/Nc2cccc3cccnc23)ccc2ccccc12 4991371 NCWZBKKOWLSMFW-LPYMAVHISA-N 313.360 4.540 30 50 DJEA CCOc1cc(/C=N/c2cccc(C(F)(F)F)c2)ccc1O 17857764 WRQZKPLMOATJAM-KEBDBYFISA-N 309.287 4.560 30 50 DJEA CCN(C(=O)c1ccc(C2(C#N)CC2)cc1)c1ccccc1Cl 271960543 RFFNMMFGXKRILJ-UHFFFAOYSA-N 324.811 4.562 30 50 DJEA C=CCc1ccccc1OCCCCOc1ccc(OC)cc1 2984139 KDINDJVJEPNVIS-UHFFFAOYSA-N 312.409 4.662 30 50 DJEA O=C(/C=C/c1ccco1)c1cccc(C(=O)/C=C/c2ccco2)c1 5671043 BOMYOBAJOAUOLJ-GFULKKFKSA-N 318.328 4.665 30 50 DJEA CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 36047585 XLYIKINYBVURBX-PFLPBWEKSA-N 308.425 4.565 30 50 DJEA N#Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 397028 ONFMCHKVZIORIE-UHFFFAOYSA-N 306.152 4.509 30 50 DJEA COc1cc(OCc2ccccc2-c2ccccc2)ccc1C#N 2325865985 WTLFFEHHRCQPCC-UHFFFAOYSA-N 315.372 4.813 30 50 DJEA Cc1cc2c(cc1C)N[C@H](c1ccccc1)C1=C(CCCC1=O)N2 1389116 VXNHCIAKZPNDKX-OAQYLSRUSA-N 318.420 4.889 30 50 DJEA C=CCNc1ncnc2scc(-c3ccc(Cl)cc3)c12 1777257 YHAUDZFBFBGOBU-UHFFFAOYSA-N 301.802 4.610 30 50 DJEA CCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 5418188 GDEPSOALCMGGTL-FMQUCBEESA-N 313.397 4.578 30 50 DJEA C=CCC1(CC=C)CCCCN1Cc1nc(CCC(C)C)no1 12202593 LAZCNBUGSWIWNN-UHFFFAOYSA-N 317.477 4.535 30 50 DJEA N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1S 406152 QJHHDXHNDKHKSR-UHFFFAOYSA-N 306.365 4.715 30 50 DJEA Cc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 12604221 YXUNHCRNYHAVRF-IZZDOVSWSA-N 301.183 4.654 30 50 DJEA C=CCC(CC=C)(NC(=O)/C=C/c1ccccc1)c1ccccc1 1807168 USXSWJWGKKGUNV-FOCLMDBBSA-N 317.432 4.864 30 50 DJEA C/C=C/C=C/C(=O)Nc1cccc(/C=C/C(=O)c2ccccc2)c1 4695662 BTDSMOAKJWXTOF-SXNMHBTQSA-N 317.388 4.654 30 50 DJEA O=C(Nc1ccccc1)ON=C(c1ccccc1)c1ccccc1 6514522 FIKLLZTZRDDJIX-UHFFFAOYSA-N 316.360 4.688 30 50 DJEA C=CCOC(Cn1c2ccccc2c2ccccc21)OCC=C 2368545 VCHKUCNOTHQYDC-UHFFFAOYSA-N 307.393 4.526 30 50 DJEA CCCCCCCCc1cccc([C@@H]2CC[C@@](N)(CO)C2)c1 200910827 BHMMMQCPFZQAMU-UXHICEINSA-N 303.490 4.547 30 50 DJEA C/C(=N\OCc1cccnc1)[C@H]1C[C@@H]1c1c(F)cccc1Cl 2325749936 CXIIBKYEQZITEY-FIQMSYJYSA-N 318.779 4.570 30 50 DJEA O=C(/C=C/c1cccnc1)c1ccc(-c2ccccc2F)s1 914773700 RRSOWMURTNVXBM-BQYQJAHWSA-N 309.365 4.845 30 50 DJEA N#CCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 1203997878 LYGOVRSYJIHRDT-UHFFFAOYSA-N 300.405 4.756 30 50 DJEA O=C(O/N=C/c1cccc(Oc2ccccc2)c1)c1ccccc1 290451 WIOAWARWGDHQHI-RCCKNPSSSA-N 317.344 4.670 30 50 DJEA COc1ccc(/C(C)=N\Nc2nc(-c3ccccc3)cs2)cc1 4985250 IFQRBFDQHNTOAZ-MOSHPQCFSA-N 323.421 4.655 30 50 DJEA Cc1ccc(C)c([C@H](C)/N=C(/S)NCc2ccc(F)cc2)c1 13931293 PTHJAJWSGGLIBE-AWEZNQCLSA-N 316.445 4.579 30 50 DJEA C=CCSC1=N/C(=C\c2cccc3ccccc23)C(=O)S1 4845118 RBLVJHALOAFHAY-PTNGSMBKSA-N 311.431 4.729 30 50 DJEA C=CCc1cc(Cl)ccc1OCCCCN1CCC[C@@H](C)C1 2823346 NTYJHIIDXRXLPH-MRXNPFEDSA-N 321.892 4.959 30 50 DJEA CCN1/C(=N/c2ccc(N(C)C)cc2)C(C)(C)c2ccccc21 102314944 WGMMFOKPXNHNFN-XUTLUUPISA-N 307.441 4.600 30 50 DJEA N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)CCCC2 74070 KVTWMYWRYGBQQW-UHFFFAOYSA-N 314.841 4.778 30 50 DJEA aggregator