smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(C)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 408773 YJRZNERAOQWLTL-UHFFFAOYSA-N 334.415 4.956 30 50 EJEA biogenic O/C(=N/[C@H](c1cccs1)C1CC1)c1csc([C@@H]2CCCO2)n1 328804788 HKWIEYNZPBNWQT-JSGCOSHPSA-N 334.466 4.512 30 50 EJEA CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO 64858897 HTJSZHKGNMXZJN-YIVRLKKSSA-N 327.553 4.704 30 50 EJEA in-vitro Cc1nsc(C)c1C(=O)Nc1sc2c(c1C#N)[C@H](C)[C@H](C)CC2 331814660 YDCXDUAFRYTKCU-RKDXNWHRSA-N 345.493 4.631 30 50 EJEA N#C[C@@H]1CCCN(C(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)C1 426442526 KREONHRJZDZKTF-ZDUSSCGKSA-N 342.801 4.522 30 50 EJEA CSc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 1249065 XPAPDICCWRYZLL-GZTJUZNOSA-N 332.498 4.592 30 50 EJEA Fc1cccc(Cl)c1/C=N/n1c(C2CCCCC2)n[nH]c1=S 5995932 XIYKJVQQUWZWBR-GIJQJNRQSA-N 338.839 4.663 30 50 EJEA CC(C)=C1Oc2c(ccc3c2[C@@H](C2CCCCC2)CC(=O)O3)C1=O 217597098 HVIGIMNFKLQKOO-CQSZACIVSA-N 326.392 4.529 30 50 EJEA biogenic O=C(/C=C/c1cnc(-c2cccnc2)s1)c1ccc(Cl)c(F)c1 2325716567 YEOIEEKTJYMRBS-GQCTYLIASA-N 344.798 4.894 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2ccccc2OCc2ccccc2)cc1 4992013 PSPSFJNGPLNVJT-KGENOOAVSA-N 347.374 4.620 30 50 EJEA O=C(/C=C/Nc1ccc(Cl)c(Br)c1)c1ccccc1 303599 QYRKENRCWQULFW-CMDGGOBGSA-N 336.616 4.911 30 50 EJEA CCc1cccc(NC(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)c1 437584922 UWMLDTNHPLVKSK-UXHICEINSA-N 333.435 4.553 30 50 EJEA CN(c1oc([C@H]2C[C@@H]2c2ccc(F)cc2)nc1C#N)C1CCCCC1 1775977586 ZSCRKLNZGDVQKA-SJORKVTESA-N 339.414 4.725 30 50 EJEA COC(=O)Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C#N 1055023 YKHVJSPLYKLIEA-UHFFFAOYSA-N 327.192 4.772 30 50 EJEA CC1(C)[C@H]2CC[C@]1(C)/C(=N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C2 136460067 FSBVZKUYACXTRL-BLZVULDDSA-N 333.819 4.869 30 50 EJEA Fc1cccc(OC(C(F)(F)F)C(F)(F)F)c1C(F)(F)F 169725646 RZPVFFGDNCNRMA-UHFFFAOYSA-N 330.121 4.717 30 50 EJEA CC(C)c1csc([C@H](C#N)C(=O)c2coc(C3CCCCC3)n2)n1 170600107 DGUAYFAGTFBDFM-CYBMUJFWSA-N 343.452 4.792 30 50 EJEA N#Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1C#N 190267 UZXAQYLNUKMZDQ-UHFFFAOYSA-N 326.355 4.801 30 50 EJEA C=CCc1ccc(OC(=O)Nc2cccc(Cl)c2C)c(OC)c1 4800871 KMGRUGCXIINKQB-UHFFFAOYSA-N 331.799 4.996 30 50 EJEA O=C(C(C(=O)c1ccccc1)=C1Nc2ccccc2N1)c1ccccc1 100301249 KYJRQXWCAVVIJS-UHFFFAOYSA-N 340.382 4.501 30 50 EJEA CN(C)c1ccc(/N=C2/Sc3cccc4cccc(c34)C2=O)cc1 100406422 SXFOKYPBZYZHCJ-QZQOTICOSA-N 332.428 4.924 30 50 EJEA FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F 100424183 KGJWCQOEERZJMB-UHFFFAOYSA-N 344.051 4.911 30 50 EJEA in-vitro Cc1nc(CN[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)oc1C 328587208 HMGKDIBAMYUAFB-OAHLLOKOSA-N 331.419 4.681 30 50 EJEA O=C(/C=C\c1ccccc1)c1cccc(C(=O)/C=C/c2ccccc2)n1 25692253 HQWFMKUWIIDOFJ-QUDUTFMFSA-N 339.394 4.874 30 50 EJEA CCOC(=O)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 95896284 OMIYGSQXMPMWIY-DJKKODMXSA-N 338.190 4.626 30 50 EJEA CC1(C)OB(c2ccccc2-c2cccc3ccccc23)OC1(C)C 169747227 JYURRXFXRUJORL-UHFFFAOYSA-N 330.236 4.806 30 50 EJEA CC[C@@H]1OCCC[C@@H]1C(O)=Nc1nnc(-c2ccc(C)cc2C)s1 330253922 OYIFMXQKMHPPBE-GJZGRUSLSA-N 345.468 4.615 30 50 EJEA C[C@@H](C/N=C\c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3622740 BIWHCRMFAZGNGA-NWUSPQHDSA-N 329.443 4.678 30 50 EJEA CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O 100044966 CSPPKDPQLUUTND-OMXZIVNTSA-N 327.490 4.502 30 50 EJEA in-vitro CC(C)n1c([C@H](C)/N=C(/O)[C@H](C)c2ccccn2)nc2ccccc21 328590128 IUATYRKWDIGWRI-CABCVRRESA-N 336.439 4.833 30 50 EJEA O=C(Cc1cccs1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 4675515 UGKVYPXQDFCPLT-JLHYYAGUSA-N 347.439 4.825 30 50 EJEA Oc1ccccc1/C=N\Nc1nc(-c2ccc(Cl)cc2)cs1 55142161 XVGAAOPDHGXUKG-NVMNQCDNSA-N 329.812 4.615 30 50 EJEA CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O 229757887 DKOXVDVXOYHFHV-AFJYRMCCSA-N 344.495 4.823 30 50 EJEA biogenic CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC3)cc1 72406678 CMAIBAODXIEAOV-JOCHJYFZSA-N 347.462 4.729 30 50 EJEA CCc1ccc(/C(C)=N/Nc2cc(C)nc(-c3ccccc3)n2)cc1 4947394 WRMTVBPERKOICY-LFVJCYFKSA-N 330.435 4.851 30 50 EJEA N#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@H]1CCSC1 65386446 COCLBZVNDFVDDS-KRWDZBQOSA-N 331.444 4.767 30 50 EJEA CC(C)(C)n1cc(C#N)c2c(C(F)(F)F)cc(C(F)(F)F)nc21 40566632 MCIOEDSQNXCDRH-UHFFFAOYSA-N 335.251 4.701 30 50 EJEA Cc1c(C(=O)/C=C/c2ccccc2Cl)c2cc(O)ccc2n1C 4007026 NFYAPYJYNHVXFN-JXMROGBWSA-N 325.795 4.742 30 50 EJEA CCCSC1=N/C(=C\c2ccc(OC)c3ccccc23)C(=O)S1 4907140 MDFYIISNTRFWRE-PTNGSMBKSA-N 343.473 4.962 30 50 EJEA CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1 118913445 SEFNHDCTTLMQJR-HZEQZJDJSA-N 342.479 4.616 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(OC)cc3)o2)cc1 4076131 JPNJBYMHDQSKJZ-ACCUITESSA-N 334.371 4.860 30 50 EJEA biogenic C[C@H](CCC#N)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 253416141 XOFHXHMRTYQOKQ-GFCCVEGCSA-N 337.452 4.546 30 50 EJEA C[C@@H](NC1CCC(C(=O)O)CC1)c1ccc(-c2cccc(C#N)c2)cc1 263422353 PGGWVVHPTSNDCJ-BSFYPJFYSA-N 348.446 4.519 30 50 EJEA O=C(/C=C/Nc1ccc(Br)c(Cl)c1)c1ccco1 616520 IRJIDWZUQACWOO-AATRIKPKSA-N 326.577 4.504 30 50 EJEA N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1 3029437 HALNRTNGKPSHHF-UHFFFAOYSA-N 326.186 4.989 30 50 EJEA C=CCc1ccccc1O[C@]1(c2ccccc2)OC(=O)c2ccccc21 4131926 IVOAPOQXYQRGDG-HSZRJFAPSA-N 342.394 4.866 30 50 EJEA Cc1ccc(/C=N/c2sccc2C(=O)NC2CCCCC2)cc1 6788062 NKBGZRWLNWOXAF-DEDYPNTBSA-N 326.465 4.870 30 50 EJEA CC(=O)C1=CC[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257357678 PIPYBRMLUCOTFE-UASITTHNSA-N 328.496 4.826 30 50 EJEA CCC(=O)Oc1oc(-c2ccccc2)nc1C=Nc1ccc(C)cc1 252678932 HTPHTRVGGRAEFA-UHFFFAOYSA-N 334.375 4.716 30 50 EJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@H]4CC)[C@H]3C[C@@H]12 252693312 BYMRGAVEJANVRN-CFBOQIOASA-N 345.527 4.565 30 50 EJEA biogenic CC1(C)CC(=O)c2c(nc(S)c(C#N)c2-c2ccc(Cl)cc2)C1 238741 UCEIHDIAIDNTFO-UHFFFAOYSA-N 342.851 4.717 30 50 EJEA COc1ccc(/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1 346749 ZOXYWGMSQNPVHV-PXLXIMEGSA-N 331.371 4.665 30 50 EJEA CSc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 6055694 ZVQUNQKJTRRNHD-WOJGMQOQSA-N 340.477 4.520 30 50 EJEA C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccccc1 2443423 VMDXFLHOCVRMJZ-UHFFFAOYSA-N 325.412 4.563 30 50 EJEA CCC(C)(C)C1CCC(C/C(O)=N/C[C@@H](C)c2nncn2C)CC1 330032694 QZBZDVVYXCRIOU-QQFBHYJXSA-N 334.508 4.508 30 50 EJEA C=CCOC(=O)c1ccc(OCc2ccccc2Cl)c(Cl)c1 216813760 QCBHGTLUCPDRQR-UHFFFAOYSA-N 337.202 4.915 30 50 EJEA Cc1ccc([C@H](O)c2ccccn2)cc1N=C(O)C[C@@H](C)C(C)C 328591541 YZZMVEPKZCCJKW-QRWLVFNGSA-N 326.440 4.742 30 50 EJEA CC(C)Nc1nc(-c2cccnc2)nc(-c2ccc(Cl)cc2)c1C#N 1393418 VCTVOUGMNIDWFR-UHFFFAOYSA-N 349.825 4.551 30 50 EJEA C=CCOc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 2878082 GMRQENVEUGTXMI-UHFFFAOYSA-N 343.426 4.771 30 50 EJEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1 18006826 YYJXHDLLOKULQF-AWEZNQCLSA-N 327.811 4.791 30 50 EJEA CN(c1ccccc1)c1ccc(C=C2C(=O)CC(C)(C)CC2=O)cc1 220978282 FSUSHBLCYBOGFU-UHFFFAOYSA-N 333.431 4.796 30 50 EJEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccccc1 300261 WWPKUGQERABLTG-BJPRZXBISA-N 346.426 4.562 30 50 EJEA Cc1sc(NC(=O)c2ccccc2F)c(C#N)c1-c1ccccc1 13327798 CGIQRPPVONXPJS-UHFFFAOYSA-N 336.391 4.987 30 50 EJEA C[C@H]1CC(=O)C=C(Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1 5211404 JEUZIJZJTXZRQZ-CQSZACIVSA-N 335.407 4.625 30 50 EJEA CC1(C)CCC(Cn2cc(C#N)c(=O)c3cc(F)c(F)c(F)c32)CC1 253416965 YCNVFLCZWTXZOT-UHFFFAOYSA-N 348.368 4.507 30 50 EJEA C=CCOc1cccc2ccc(/C=C/c3ccc([N+](=O)[O-])cc3)nc12 5049505 CMMDBUVDNWTKKM-UXBLZVDNSA-N 332.359 4.878 30 50 EJEA CCCCCCCCCCCCn1nnnc1Cc1ccccn1 101174649 MAFYOWBTOVSXBQ-UHFFFAOYSA-N 329.492 4.580 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1C 225508666 GOXFOZHETZOCLE-UNMCSNQZSA-N 348.442 4.623 30 50 EJEA C=CCn1c(N[C@H](C)c2cc(Cl)ccc2O)nc2ccccc21 617402 AJUQPKSBJYBNTO-GFCCVEGCSA-N 327.815 4.754 30 50 EJEA O=C(/C=C/c1cncs1)c1ccc(-c2ccccc2[N+](=O)[O-])s1 129971392 OXFSPNMDEJZGBI-AATRIKPKSA-N 342.401 4.676 30 50 EJEA C=CCc1ccc(OCCCCCN2CCC(C)CC2)c(OC)c1 3906281 MQTHJNMKFYHZQJ-UHFFFAOYSA-N 331.500 4.705 30 50 EJEA CCc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C#N)cc1 13328547 CVKJHUMVVALBQL-UHFFFAOYSA-N 347.443 4.805 30 50 EJEA N#Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Cl 442169 JMOADYPSKHVODS-UHFFFAOYSA-N 325.582 4.771 30 50 EJEA N#Cc1ccc(OC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2143509 VTHZIZGMRAXPTC-UHFFFAOYSA-N 340.688 4.841 30 50 EJEA Cc1ccc(N=Cc2cc(C)cc(C=Nc3ccc(C)cn3)c2O)nc1 252678297 DHKDPKHYGWLHPJ-UHFFFAOYSA-N 344.418 4.609 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 4591805 GJCOUEPHBYOHMP-KGENOOAVSA-N 347.374 4.620 30 50 EJEA C=C(C)CN(C)C(=O)C[C@@H](c1cccc(Cl)c1)c1ccccc1O 12432306 KGQBJLHEZCYAST-SFHVURJKSA-N 343.854 4.602 30 50 EJEA Cc1ccccc1/C=C1\N=C(SCc2ccccc2)SC1=O 2821983 APXJYHWKCSBXBV-WJDWOHSUSA-N 325.458 4.899 30 50 EJEA CCCCCCCCc1nnc(NC(=O)c2ccccc2OC)s1 2909850 PPGXVEHLSHRNIJ-UHFFFAOYSA-N 347.484 4.702 30 50 EJEA O=C(/C=C\c1ccc(OC(=O)c2cccs2)cc1)c1ccccc1 12959504 JGWUANPEPDUDHO-RAXLEYEMSA-N 334.396 4.863 30 50 EJEA Cc1cccc(NC(=S)N/N=C/c2c(Cl)cccc2Cl)c1 731245 KFTXGQFBVBCXCH-GIJQJNRQSA-N 338.263 4.622 30 50 EJEA Brc1cccc(C#Cc2cccc(Br)c2)c1 98089993 WSXUXTVJTIPBAF-UHFFFAOYSA-N 336.026 4.611 30 50 EJEA Clc1ccc(N2CCN(N=Cc3cccc4ccccc34)CC2)cc1 238937265 UUVMUEFUTNKDEB-UHFFFAOYSA-N 349.865 4.649 30 50 EJEA COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 18180377 CHHFWTGIFLCCID-NRFANRHFSA-N 348.446 4.917 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(C#N)cc1 5092327 GDJNWOFQCKBPMI-NRFANRHFSA-N 343.430 4.780 30 50 EJEA N#CCCn1c(COc2ccc(Cl)cc2Cl)nc2ccccc21 12360413 WFPBSMWBNNNOGM-UHFFFAOYSA-N 346.217 4.836 30 50 EJEA C[C@H](/N=C(/O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2)c1cccc(O)c1 328735099 YWECVPDYVWDZBT-CWFSZBLJSA-N 348.446 4.688 30 50 EJEA CCCCCCCCCCCCCCCc1c(N)c(=O)n(C)n1C 100854420 PCHGUYXDJMULQP-UHFFFAOYSA-N 337.552 4.940 30 50 EJEA COc1ccc(/C=C\C(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1 4996477 BVFLTHZMFKDRPZ-MRJMLVAMSA-N 332.321 4.923 30 50 EJEA CCOc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 5073315 BAYJEYHTYSOGNS-FMIVXFBMSA-N 331.209 4.744 30 50 EJEA CC(O)=Nc1ccc(Cl)cc1NCC(O)=Nc1ccccc1C 328593004 AWBGOFULEHVSIT-UHFFFAOYSA-N 331.803 4.956 30 50 EJEA CCc1ccc(NC(=O)N2CCC[C@H]2[C@H](C#N)c2ccccc2)cc1 479686463 GEWVCUQJQDAUHY-UXHICEINSA-N 333.435 4.553 30 50 EJEA CC1(C)CC(=O)C=C(Nc2ccc(Cl)c(Br)c2)C1 38115 GQWPJPWDVIJWGJ-UHFFFAOYSA-N 328.637 4.787 30 50 EJEA C[C@@H]1CC(=O)C=C(Nc2ccc(NC(=O)Nc3ccccc3)cc2)C1 5211715 JEUZIJZJTXZRQZ-AWEZNQCLSA-N 335.407 4.625 30 50 EJEA O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C\c1ccc(F)cc1 23634696 WLBQRJDLXXBOIK-LSCVHKIXSA-N 327.142 4.715 30 50 EJEA N#Cc1ccccc1COc1c(Cl)cc(/C=C/[N+](=O)[O-])cc1Cl 615585 QILJFKGECIARDJ-AATRIKPKSA-N 349.173 4.691 30 50 EJEA CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 2748034 SEIGAFFUOCLZPJ-LSDHHAIUSA-N 334.345 4.538 30 50 EJEA C=CCNc1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N 3029400 OLTYTSOFSNTELS-UHFFFAOYSA-N 346.821 4.934 30 50 EJEA O/C(=N/[C@H](c1cccs1)C1CC1)c1csc([C@H]2CCCO2)n1 328804789 HKWIEYNZPBNWQT-OCCSQVGLSA-N 334.466 4.512 30 50 EJEA N#CCCCC(=O)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12 360145083 ZHJPGCNYBKFXHC-UHFFFAOYSA-N 349.365 4.799 30 50 EJEA C=CCn1cnc2c(Cl)cc(Nc3cccc(-n4cccn4)c3)cc21 2356141623 JHXRHGCTEJJLSB-UHFFFAOYSA-N 349.825 4.805 30 50 EJEA Cc1ccc([C@@H](NCCCC2(C#N)CCOCC2)c2ccccc2)cc1 328589336 WACJZXOTTZFPSU-QFIPXVFZSA-N 348.490 4.775 30 50 EJEA N#Cc1nc(-c2cccc3ccccc23)oc1SCc1ccccc1 238950605 YXJCLILMSIXAAQ-UHFFFAOYSA-N 342.423 5.659 30 50 EJEA N#CCC[C@](C#N)(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 3133347 LMSIWMHGLSBNSJ-INIZCTEOSA-N 349.743 4.867 30 50 EJEA C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1 4263003 KNFIUGSXUFCRCW-MDZDMXLPSA-N 326.446 4.730 30 50 EJEA C=CCc1ccc(OCCCOc2cccc3cccnc23)c(OC)c1 2984243 LQCIRZNBFLIBRI-UHFFFAOYSA-N 349.430 4.820 30 50 EJEA O=C(/C=C/Nc1ccc(F)cc1F)c1ccc(Br)cc1 5569369 OPWSADIIAMDFOZ-BQYQJAHWSA-N 338.151 4.536 30 50 EJEA CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1 16687831 SBSQORNIAPEKPA-OUKQBFOZSA-N 343.810 4.715 30 50 EJEA C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc(C)cc1 100246245 UAINUBDTHATBDY-SDNWHVSQSA-N 344.252 4.634 30 50 EJEA COC(=O)c1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F 196563066 XMCQPYVFIVJGIH-UHFFFAOYSA-N 340.141 4.530 30 50 EJEA O=C(/C=C/c1cccnc1)c1cc2ccc1CCc1ccc(cc1)CC2 4421492 PYYDGFPOIRYRGD-SDNWHVSQSA-N 339.438 4.862 30 50 EJEA C=CCOc1cc(Cl)c(CN[C@H]2CCCC[C@@H]2C)cc1OCC 2886037 FKFUXXZCMLHBJY-YOEHRIQHSA-N 337.891 4.972 30 50 EJEA Brc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 3909458 VLZHSOCUZZULMP-CXUHLZMHSA-N 332.226 4.505 30 50 EJEA O=C(/C(=C/c1cccnc1)c1nc2ccccc2o1)c1ccccc1 4140083 OJCMTHCACYRILJ-LGMDPLHJSA-N 326.355 4.646 30 50 EJEA C#CCn1c([C@@H](C)c2ccc3cc(OC)ccc3c2)nc2ccccc21 561756 YDOBOTVUJWSKKL-INIZCTEOSA-N 340.426 4.983 30 50 EJEA N#Cc1cn(CCCCn2cc(C#N)c3ccccc32)c2ccccc12 2838665 GTGMLKJJWUGVAC-UHFFFAOYSA-N 338.414 4.820 30 50 EJEA CCOc1ccccc1NC1=CC(=O)C[C@@H](c2ccc(OC)cc2)C1 4179612 UOGTUBWMGWCDSO-INIZCTEOSA-N 337.419 4.536 30 50 EJEA C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl 5024454 FIYGFFSVRLDJJJ-KGENOOAVSA-N 348.277 4.540 30 50 EJEA C[C@@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 225432593 CGHGFJUXKTXRFT-BEFAXECRSA-N 340.492 4.511 30 50 EJEA O=C(/C=C/c1ccc(Cl)cc1)c1cc(Br)ccc1O 4252495 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COc1ccc([C@H](C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 153414 HBKKACMTMUNMJH-OAQYLSRUSA-N 345.373 4.721 30 50 EJEA C=C(C)CN(CC)Cc1nc(C(c2ccccc2)c2ccccc2)no1 12227149 ODBBUVMKAFEGDH-UHFFFAOYSA-N 347.462 4.648 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C\c2ccccc2)C[C@@H]1c1ccccc1 33391901 WWPKUGQERABLTG-KLOANMEVSA-N 346.426 4.562 30 50 EJEA CC1(C)OB(c2ccccc2-c2ccc3ccccc3c2)OC1(C)C 169746130 LIBLLUMMNMOCMY-UHFFFAOYSA-N 330.236 4.806 30 50 EJEA N#CC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 170658135 MPYHBLWBLJWCSB-ZDUSSCGKSA-N 335.285 4.680 30 50 EJEA N#Cc1sc(N=C(O)Cc2c(Cl)cccc2Cl)nc1Cl 328595250 PADXLBPUMDBDCQ-UHFFFAOYSA-N 346.626 4.806 30 50 EJEA N#C[C@H](c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1 1401078 IFQWLNBPNCWREL-MRXNPFEDSA-N 337.835 4.937 30 50 EJEA CC(C)(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 20617345 DELDZCQTBKUTOE-HUUCEWRRSA-N 348.372 4.713 30 50 EJEA C=CCc1cccc(C(C)C)c1NC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 191481633 VVPBSAZPLBORDX-IEBWSBKVSA-N 342.483 4.618 30 50 EJEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc2ccccc12 6231409 GMLQERNXKXYWEL-CIAFOILYSA-N 348.406 4.782 30 50 EJEA CC(C)(C#N)c1ccccc1CSc1ccc(Br)cn1 486754911 NKUXWOUKZXBHMN-UHFFFAOYSA-N 347.281 4.938 30 50 EJEA C=CCOc1cc(Cl)c(CN[C@@H]2CCCC[C@@H]2C)cc1OCC 2886038 FKFUXXZCMLHBJY-WMLDXEAASA-N 337.891 4.972 30 50 EJEA C=CCOc1cccc(C(=O)N[C@@H](c2ccccc2)C2CCCC2)c1 2876121 HGSFXMUCPMNWST-NRFANRHFSA-N 335.447 4.913 30 50 EJEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c(F)cccc1Cl 5982051 VCGMLGJPQPREAP-DJKKODMXSA-N 346.818 4.591 30 50 EJEA Cc1scc(C(=O)[C@H](C#N)c2nc3ccccc3n2C(F)F)c1C 180741550 JXPGVSNWMPICHB-NSHDSACASA-N 345.374 4.600 30 50 EJEA Cc1ccc(-c2nc(C#N)c(NC[C@@H]3C[C@@H]3c3ccccc3)o2)cc1 1775975840 GQVGNVNXUQAJJL-ZWKOTPCHSA-N 329.403 4.737 30 50 EJEA CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)C)cc1 2358089 PRCAEBAMTZMASP-IBGZPJMESA-N 343.467 4.675 30 50 EJEA CC#CC[C@H](C)C/C=C/[C@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O 306147009 RKYUSKYNAZGMHK-OSVSIEOPSA-N 344.495 4.571 30 50 EJEA C=CCn1c(COc2ccc(CC)cc2)nnc1SC1CCCC1 1875256135 YCMIXLDNTNLNJO-UHFFFAOYSA-N 343.496 4.640 30 50 EJEA O=C(/C=C/Nc1ccc(Br)c(Cl)c1)c1cccs1 2856143 MJYMWLKXCBLICT-AATRIKPKSA-N 342.645 4.973 30 50 EJEA CCC(Nc1ccc(C)cc1)=C1C(=O)CC(c2ccccc2)CC1=O 100483912 KYZDAVXJFYISEA-UHFFFAOYSA-N 333.431 4.787 30 50 EJEA O=[N+]([O-])c1ccc(S/N=C(/c2ccccc2)C(F)(F)F)cc1 19878392 KNNKHRFNJQEZPM-AQTBWJFISA-N 326.299 4.654 30 50 EJEA C/C(=N/O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 118915425 PUAYLIXQYVQBPE-MZFALXGWSA-N 329.484 4.697 30 50 EJEA COc1ccc(CO/N=C(\C)c2ccc(OC(F)(F)F)cc2)cc1 216757583 JOXCKNAJIBUIRW-CIAFOILYSA-N 339.313 4.535 30 50 EJEA Cc1cc(C)c(C#N)c(Oc2cccc(NC(=O)c3ccccc3)c2)n1 110932 CXKHRSFXWABVFU-UHFFFAOYSA-N 343.386 4.615 30 50 EJEA N#Cc1c2c(c(NC3CCCCC3)n3c1nc1ccccc13)CCC2 135274 RCCDCXJJXRCWHI-UHFFFAOYSA-N 330.435 4.592 30 50 EJEA O=C(C[n+]1ccc(Cc2ccccc2)cc1)c1cccc2ccccc12 6339692 IRGMRVUVIOZOEL-UHFFFAOYSA-N 338.430 4.601 30 50 EJEA Cc1ccc(C(=O)Oc2ccc(Oc3ccc(C#N)cc3)cc2)cc1 281654 DVQQNXLZVMBTLS-UHFFFAOYSA-N 329.355 4.878 30 50 EJEA Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1-c1ccccc1 1055270 AQIJZMDVLTWQSC-UHFFFAOYSA-N 348.427 4.613 30 50 EJEA COc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)cc1Cl 2141265 QCHLPKLSUYFIKJ-CAOOACKPSA-N 325.151 4.661 30 50 EJEA C(=N/Nc1ncnc2sc3c(c12)CCCCCC3)\c1ccccc1 1772493180 AGAXKRIMYSKWIV-WSDLNYQXSA-N 336.464 4.796 30 50 EJEA O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccs1 4159635 BMGYXFSAZSOHKH-VQHVLOKHSA-N 325.345 4.812 30 50 EJEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cccc(F)c1 4833327 XEUQSUWTXIDUJI-PKNBQFBNSA-N 334.188 4.787 30 50 EJEA C=CCN(Cc1cccc(OC)c1)Cc1ccc([C@H]2CCCO2)s1 55036867 WEPPLMMQKYKNLO-LJQANCHMSA-N 343.492 4.796 30 50 EJEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3cccc(F)c3)S2)cc1Cl 15016550 WLKNCZVKGKOMDK-NVNXTCNLSA-N 346.814 4.679 30 50 EJEA CC(C)(C)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 2326876 CDWCHFHQQWAUSC-DEDYPNTBSA-N 336.464 4.787 30 50 EJEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1C[C@@H](C)[C@H]1C 887687929 XTALZIYTNOXKLK-HUUCEWRRSA-N 335.407 4.531 30 50 EJEA C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC(C)C 544687 NWBVLSJAXCYWNT-UHFFFAOYSA-N 332.451 4.854 30 50 EJEA O=[N+]([O-])c1ccc(Cl)c(/N=C/c2c(O)ccc3ccccc23)c1 2143369 IYQOQXSADMTHOA-VXLYETTFSA-N 326.739 4.858 30 50 EJEA C[C@@H](/N=C(/S)NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 13497289 UQGWXTAWOZSDBV-SFAMEIPESA-N 346.515 4.806 30 50 EJEA O=C(/C=C/c1ccccc1)c1cncc(C(=O)/C=C/c2ccccc2)c1 25692225 QYNXGJWHULMPBU-PHEQNACWSA-N 339.394 4.874 30 50 EJEA Cc1n[nH]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 8782191 DEMAAQLFLVAYPH-MRXNPFEDSA-N 341.842 4.572 30 50 EJEA C[C@H](/N=C(/O)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)cc1 328587239 LYGWBBBSKRRGCC-INIZCTEOSA-N 347.462 4.585 30 50 EJEA C=CC[C@](C=C)(/C(=N/c1ccccc1)SC)n1nnc2ccccc21 5662211 KHMJUQLHVRJYFA-GOBJLOIFSA-N 348.475 4.982 30 50 EJEA O=C1C(=CNc2ccccc2Oc2ccccc2)C(=O)c2ccccc21 435526 GHHTUHYWWMOPJG-UHFFFAOYSA-N 341.366 4.854 30 50 EJEA Cc1cc(-c2ccc(C)o2)c(C#N)c(SCC(=O)c2ccccc2)n1 3878599 SPMWYGIAJREVKJ-UHFFFAOYSA-N 348.427 4.805 30 50 EJEA CCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 4314237 PTAIZCSROZOBKW-LFYBBSHMSA-N 331.209 4.744 30 50 EJEA CCN1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1 20470054 NUVNZDFXVCESAL-JFMUQQRKSA-N 331.459 4.675 30 50 EJEA C=CCOc1c(Cl)cc(CN(C)[C@H](C)c2cccnc2)cc1OC 55074023 YZEPOMHMGJWRNJ-CQSZACIVSA-N 346.858 4.501 30 50 EJEA CC(C)CC1CC(=O)C(=CNc2cc(Cl)cc(Cl)c2)C(=O)C1 2550082 VGTSPCAQHCUUBR-UHFFFAOYSA-N 340.250 4.884 30 50 EJEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 256438896 JYYRDDFNMDZIIP-KJQZXYBGSA-N 328.496 4.970 30 50 EJEA COc1ccc2c(c1)CC/C(=C\c1cccc(Br)c1)C2=O 4547314 IVQWGSLUPBIOMM-NTEUORMPSA-N 343.220 4.670 30 50 EJEA Cc1ccc(N(N=C2C=CC(=[N+](C)C)C=C2)c2ccc(C)cc2)cc1 3080626 NWIKUXIBTLACEJ-UHFFFAOYSA-N 330.455 4.637 30 50 EJEA C=CCn1c([C@@H](C)Oc2cc(Cl)ccc2Cl)n[nH]c1=S 19737333 HCUPGODPZSFEIH-MRVPVSSYSA-N 330.240 4.573 30 50 EJEA FC(F)Oc1ccc(/C=N/c2ccc(Br)cc2)cc1 5714731 UOMKDYSFTVPAPP-GIJQJNRQSA-N 326.140 4.801 30 50 EJEA C(=C/c1ccccc1)\C=N\Nc1ncnc2sc3c(c12)CCCC3 2247326 DMWRUJGHCMRKEV-OGMQXUJQSA-N 334.448 4.681 30 50 EJEA C=CCSC1=N/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)S1 4845321 IVXAJGZAKUTSDX-FLIBITNWSA-N 329.368 4.595 30 50 EJEA CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 5069039 WEPRZIVGMJVDIO-LFYBBSHMSA-N 331.209 4.744 30 50 EJEA CC(C)Oc1c(Cl)cc(CN2CCC(C#N)CC2)cc1Cl 216415273 XINJBPDICMABSE-UHFFFAOYSA-N 327.255 4.516 30 50 EJEA O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1OCc1ccccc1 4119238 UWNDUGAVAGVIKN-KGENOOAVSA-N 347.374 4.620 30 50 EJEA N#Cc1nc(-c2ccc(Cl)cc2)oc1Sc1ccc(Cl)cc1 238882163 CNKQICYCLHHAOQ-UHFFFAOYSA-N 347.226 5.671 30 50 EJEA CCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5072978 KESLKNNPDSDWHY-DHZHZOJOSA-N 331.209 4.744 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC 5018061 KAROQBDWJPUYLH-QPJJXVBHSA-N 337.202 4.907 30 50 EJEA CCC(=O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1 118913446 SEFNHDCTTLMQJR-KPYMMKSZSA-N 342.479 4.616 30 50 EJEA C=C(CO)[Sn](CCCC)(CCCC)CCCC 195833374 QWECYMFRAJIXAX-UHFFFAOYSA-N 347.131 4.923 30 50 EJEA O=C(O)c1cccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)c1 2543561 GJXMBHZXMBMICV-UHFFFAOYSA-N 341.366 4.562 30 50 EJEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1O 4775332 PQZKTWBQDPHGOU-NTCAYCPXSA-N 330.383 4.867 30 50 EJEA in-vivo CCN1C/C(=C\c2cccc(C)c2)C(=O)/C(=C/c2cccc(C)c2)C1 25759036 AXVUXKRHIVMKHK-JFMUQQRKSA-N 331.459 4.675 30 50 EJEA N#CCCSc1ccccc1NC(=O)[C@H]1CCCc2sccc21 124008736 RSJLWRCJJSGRLF-AWEZNQCLSA-N 342.489 4.812 30 50 EJEA C=CCSC1=N/C(=C\c2c(OC)ccc3ccccc23)C(=O)S1 3001291 FQJJTWDWTBGCPZ-PTNGSMBKSA-N 341.457 4.738 30 50 EJEA S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1ccccc1 6575889 ILPYXAPXFKEPFQ-RCCKNPSSSA-N 331.444 4.674 30 50 EJEA O=C1C=C(Nc2cccc(Br)c2)C[C@H](c2ccccc2)C1 432212 GJGPSXTWOHEADS-AWEZNQCLSA-N 342.236 4.892 30 50 EJEA O=C1/C(=C\c2cccs2)C[C@H]2C[C@H]1C/C(=C/c1cccs1)C2=O 100562959 BPNRNVSTFMGATC-KPQJIWRESA-N 340.469 4.845 30 50 EJEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)c(Cl)c2)o1 468644 QEBSKLNSCWJQGW-VOTSOKGWSA-N 340.604 4.812 30 50 EJEA CCCSC1=N/C(=C\c2ccccc2Br)C(=O)S1 4907086 JWDQAVWWPQPRRF-FLIBITNWSA-N 342.283 4.563 30 50 EJEA CC1=C(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)Sc2ccccc2N1 5567516 DIUBIFHLVMHFHQ-MDZDMXLPSA-N 338.388 4.626 30 50 EJEA Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1Cl 2544793 WQEIIUPNEMRZGT-UHFFFAOYSA-N 332.186 4.590 30 50 EJEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3sccc3C)S2)cc1Cl 13880965 GGIAOENYZQGPEG-ZSOIEALJSA-N 348.880 4.910 30 50 EJEA O=CN(/C=C1\Sc2ccccc2C1=O)c1cccc2ccccc12 100439069 OHHJXQVUYXPASK-UNOMPAQXSA-N 331.396 4.633 30 50 EJEA CCCCCCCCCCN(C)c1cc(CO)cc(NC(C)=O)c1 100077927 YGFQCJGXLSFQPL-UHFFFAOYSA-N 334.504 4.714 30 50 EJEA O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1 4175787 JZNQMJPTPNEBMF-UHFFFAOYSA-N 339.420 4.649 30 50 EJEA CCC(C)(C)C1CCC(C/C(O)=N/C[C@H](C)c2nncn2C)CC1 330032693 QZBZDVVYXCRIOU-FHERZECASA-N 334.508 4.508 30 50 EJEA COc1ccc(N[C@H](C#N)c2ccccc2OCc2ccccc2)cc1 530708 ZJAGOXOQBYLFBQ-OAQYLSRUSA-N 344.414 4.951 30 50 EJEA N#Cc1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1 4832138 ZWDOPHIUEOSRGD-UHFFFAOYSA-N 326.399 4.596 30 50 EJEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccs2)S1 15016570 ZKSMOPGRBAHUBT-JYRVWZFOSA-N 334.853 4.602 30 50 EJEA C[C@@H]1C(/C(O)=N/Cc2ccc(-n3cccn3)cc2)=Cc2ccccc21 328592705 BRKZLRYUXJBAQZ-HNNXBMFYSA-N 329.403 4.530 30 50 EJEA Nc1ccccc1NC1=CC(=O)C[C@@H](c2c(F)cccc2Cl)C1 1382810 CFJPTGZKEFDISY-NSHDSACASA-N 330.790 4.504 30 50 EJEA CSc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1C#N 3104714 SVBLLKISSBSPCS-UHFFFAOYSA-N 337.231 4.839 30 50 EJEA N#Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(F)c1 4869846 OVSZQGDQNHNWJK-UHFFFAOYSA-N 342.679 4.622 30 50 EJEA CC1(C)CC(=O)C(Br)=C(Nc2ccc(Cl)cc2)C1 5190226 FUZLTBFYYVMXAZ-UHFFFAOYSA-N 328.637 4.748 30 50 EJEA CC[C@H]1OCCC[C@@H]1C(O)=Nc1nnc(-c2ccc(C)cc2C)s1 330253924 OYIFMXQKMHPPBE-LSDHHAIUSA-N 345.468 4.615 30 50 EJEA COc1cc2nc(/N=C/c3ccc(Cl)cc3)sc2cc1OC 2546417 PFJUJQOORRBCGB-GIJQJNRQSA-N 332.812 4.718 30 50 EJEA N#C[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 1397654 FCYNMFFUNQQEJR-CYBMUJFWSA-N 348.627 4.983 30 50 EJEA C[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254347122 FRCNDHZJYALSFS-DTHKGXSISA-N 328.496 4.539 30 50 EJEA N#Cc1ccnc(/C=C/c2cccc(OCc3ccccc3C#N)c2)c1 328593199 YWAIKFSHPYITAK-CMDGGOBGSA-N 337.382 4.574 30 50 EJEA C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 3818809 KFHYZKCRXNRKRC-MRXNPFEDSA-N 330.431 4.998 30 50 EJEA investigational COc1cccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)c1 4819223 SAKOOGDRAPEBHS-ZRDIBKRKSA-N 346.224 4.656 30 50 EJEA CCc1cc(C#N)c(NC(=O)c2cncc(-c3cccc(C)c3)c2)s1 151354857 YIMCJJRCAYIBRC-UHFFFAOYSA-N 347.443 4.805 30 50 EJEA C#CC(Cc1ccccc1Cl)(Cc1ccccc1Cl)C(=O)OC 401610 JLZYRKQPJATDSF-UHFFFAOYSA-N 347.241 4.571 30 50 EJEA Cc1ccc(-c2nc(C#N)c(SCc3cccc(C#N)c3)o2)cc1 170623815 YMKNHHDDWZSADW-UHFFFAOYSA-N 331.400 4.686 30 50 EJEA C=C1C[C@@H]2[C@H]3CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 254458099 PNUPHAWFSSBOAI-ZRJJWSOFSA-N 342.479 4.616 30 50 EJEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2c(Cl)cccc21 299738208 JQPRBCBTQILPTG-SDQBBNPISA-N 341.577 4.969 30 50 EJEA Cc1ccc(C)c(-c2csc(NC(=O)c3cccnc3)c2C#N)c1 1056357 CFDSNGKRLAEYOT-UHFFFAOYSA-N 333.416 4.551 30 50 EJEA C=CCN(CC=C)CCCOc1c(C)cc(C)cc1Br 2839349 YMJLQUFNQOKQLW-UHFFFAOYSA-N 338.289 4.509 30 50 EJEA Cc1nnc(N=C(O)C2(c3ccc(F)cc3)CCCCC2)n1C1CC1 329104129 CLTQRONQZGRGTF-UHFFFAOYSA-N 342.418 4.551 30 50 EJEA N#Cc1c(/C=C/c2cccc(OCC(F)(F)F)c2)ccnc1Cl 328593160 LPPGNVXKBJBENK-SNAWJCMRSA-N 338.716 4.718 30 50 EJEA C=CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775052 OFLUZTILURVWFI-UHFFFAOYSA-N 328.751 4.804 30 50 EJEA Cc1ccc(C)c(-c2csc(NC(=O)c3ccncc3)c2C#N)c1 13328636 GWEGYZCYYOKJLR-UHFFFAOYSA-N 333.416 4.551 30 50 EJEA Cc1cc(O[C@H](C)C(O)=Nc2snc(C)c2C#N)ccc1C(C)C 328598510 MJTBDSLESZGYHQ-CYBMUJFWSA-N 343.452 4.811 30 50 EJEA CCC(C)(C)[C@H]1CCc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C1 35347544 ZXMPPZQWSDETMJ-HNNXBMFYSA-N 349.478 4.752 30 50 EJEA CSc1ccc(NCc2ncc(-c3ccc(C#N)cc3)o2)cc1F 225452177 HWYSVHSKWQMCRU-UHFFFAOYSA-N 339.395 4.686 30 50 EJEA [N-]=[N+]=Nc1ccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)cc1 261494949 WTDVCDXKCMUCQC-UHFFFAOYSA-N 326.665 4.927 30 50 EJEA O=C(/C=C/c1cncs1)c1ccc(OC2CCCCC2)c(F)c1 2325743786 XBWZRFDRQABJSF-BQYQJAHWSA-N 331.412 4.890 30 50 EJEA Cc1ccc(C)c(NC(=O)c2cc(C#N)c3c4ccccc4ccn23)c1 2544920 UMKFNFQRWUKOQL-UHFFFAOYSA-N 339.398 4.833 30 50 EJEA CCSC1=N/C(=C/C=C2/N(C)c3ccccc3C2(C)C)C(=O)S1 3149556 UQQJMUWHPMMXCE-FVIOEUFFSA-N 344.505 4.564 30 50 EJEA N#Cc1cnn2c1N[C@@H](c1ccc3ccccc3c1)C[C@H]2C(F)(F)F 2747942 KTMODFAARXPDQS-CVEARBPZSA-N 342.324 4.568 30 50 EJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1cccnc1 140379 OSVIRSVXLXUPGO-HXUWFJFHSA-N 341.414 4.503 30 50 EJEA N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br 6093348 XNFIRYXKTXAHAC-UHFFFAOYSA-N 349.537 4.988 30 50 EJEA in-vitro CCCCCCCC[S@](=O)c1sc2nc(C)cc(C)c2c1N 8680834 QYYRACQLIHJOTH-JOCHJYFZSA-N 338.542 4.963 30 50 EJEA Cc1ccc(-c2cccnc2)cc1NC(=O)NCC1CCC(C#N)CC1 369595450 PDRXBQDBKWGMRF-UHFFFAOYSA-N 348.450 4.509 30 50 EJEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccsc3)S2)cc1Cl 15016546 LHIPFSHCCGJRQG-MLPAPPSSSA-N 334.853 4.602 30 50 EJEA CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO 725433050 UQZGIPIXMWOKEC-VJIACCKLSA-N 342.520 4.530 30 50 EJEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1cccc(Cl)c1Cl 1422985 AEPDCKXWYQVYOB-SNVBAGLBSA-N 339.218 4.667 30 50 EJEA N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 86012967 GGFSOILXTNKWET-UHFFFAOYSA-N 340.382 4.919 30 50 EJEA CC(C)c1noc(CN[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)n1 328587308 ZEEHWCLPXLJKSQ-OAHLLOKOSA-N 346.434 4.582 30 50 EJEA C=CCSC1=N/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)S1 4845180 ROWJMFVSYFVUOE-UVTDQMKNSA-N 345.420 4.975 30 50 EJEA C=CCN(CC=C)CCCOc1ccc(OCc2ccccc2)cc1 2839417 XEOAGCNNNMPKLF-UHFFFAOYSA-N 337.463 4.709 30 50 EJEA CN(/N=C1\CC(C)(C)Cc2c1cnn2-c1ccccc1)c1ccccc1 4955318 AUWILONKMZRFML-HIXSDJFHSA-N 344.462 4.685 30 50 EJEA Cc1cccc(Cl)c1N=C(O)N1CCC(Cc2cccnc2)CC1 328594355 FJXGBDFLORHGHM-UHFFFAOYSA-N 343.858 4.544 30 50 EJEA CN(C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257356075 FOHROIQXEIGZAS-PMHZBBCSSA-N 329.528 4.839 30 50 EJEA COc1ccccc1[C@@H](C#N)N(C(=O)c1ccccc1)c1ccccc1 71770843 OMKHQWIATHKKCX-HXUWFJFHSA-N 342.398 4.607 30 50 EJEA C[C@@H](/N=C(/O)C1CCN(C)CC1)c1ccc(-c2cccc(C#N)c2)cc1 328587240 LYGWBBBSKRRGCC-MRXNPFEDSA-N 347.462 4.585 30 50 EJEA CN1C=CC(=CN=Nc2nc(Cl)c(C#N)c(Cl)c2Cl)C=C1 334157026 MSZFJVDESGWALH-UHFFFAOYSA-N 340.601 4.854 30 50 EJEA CCC(=O)C1=C(O)CC[C@H](c2cccc(Oc3ccccc3)c2)C1=O 13138867 GTCODNSYWCGIKU-QGZVFWFLSA-N 336.387 4.717 30 50 EJEA O=[N+]([O-])c1ccccc1N/N=C/c1ccc(OCc2ccccc2)cc1 4578501 ABQBCEFOABFECY-KGENOOAVSA-N 347.374 4.620 30 50 EJEA Cc1cccc(N2CCC/C2=N\c2cc(N(C)C)nc3ccccc23)c1 4955415 LRSYMZLYGIXHBD-DARPEHSRSA-N 344.462 4.940 30 50 EJEA COc1cccc(C(=O)/C=C/c2cc3ccccc3nc2SC)c1 4053157 SMDYLRBEFBDDRN-ZHACJKMWSA-N 335.428 4.861 30 50 EJEA COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C 19816069 ZUGCRBMNFSAUOC-YRNVUSSQSA-N 338.403 4.511 30 50 EJEA biogenic,in-vivo Cc1cc2c(cc1C)N[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 6492259 QCQSHKHYILHMFE-NRFANRHFSA-N 347.462 4.920 30 50 EJEA C=CCC1(CC=C)CCCCN1Cc1nc(-c2cccs2)no1 12429706 GFLLVGLTCQGRGV-UHFFFAOYSA-N 329.469 4.675 30 50 EJEA CC1CCC(=NNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 27529342 FRDKCJHFGXPOAW-UHFFFAOYSA-N 330.413 4.696 30 50 EJEA C/C(N[C@H](C)[C@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@@H]13)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 252693823 FTBDZFXCBOAPHD-SPMZNHJASA-N 327.512 4.556 30 50 EJEA biogenic C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2C#N 253499382 FUZCPLHZMKOTCW-ONCDUWEWSA-N 341.495 4.832 30 50 EJEA biogenic C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc([N+](=O)[O-])cc1 3878905 WMGOTJBORZLLSI-UHFFFAOYSA-N 346.390 4.832 30 50 EJEA CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 253500036 ULJOJMSGJSWPSE-RVEDGADZSA-N 342.479 4.616 30 50 EJEA biogenic CCO[C@@H]1C[C@H](/N=C(/O)[C@@H]2CCC(=O)c3ccccc32)C1(CC)CC 328829328 UDATYJRTUAHQSF-NZSAHSFTSA-N 343.467 4.687 30 50 EJEA CCOc1ccc(Nc2oc(/C=C/c3ccc(F)cc3)nc2C#N)cc1 8612988 QZTRPRMNLNIODY-LFYBBSHMSA-N 349.365 4.998 30 50 EJEA CCc1oc2ccccc2c1CN(C)c1snc(Cl)c1C#N 170632045 DLYBPNRZPCFJDO-UHFFFAOYSA-N 331.828 4.613 30 50 EJEA O=C1C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)c2ccccc21 97066 QPDICZVHMMMNAS-UHFFFAOYSA-N 336.293 4.687 30 50 EJEA O=C(/C(=C/C(=O)c1cccs1)Nc1cccs1)c1ccccc1 100388896 FQEPOKOWJGQFHW-OWBHPGMISA-N 339.441 4.871 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CC[C@@H](c3ccc(F)cc3)C1)C2 104632862 DJXLOXBHRXJHTJ-LLGFUMIMSA-N 327.443 4.524 30 50 EJEA C/C(CCc1oc2ccc([N+](=O)[O-])cc2c1-c1ccc(C)o1)=N\O 100513938 BBSJIKZVBZUISQ-VCHYOVAHSA-N 328.324 4.692 30 50 EJEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1 2341823 JOHXBBCEIMGGIP-DEDYPNTBSA-N 336.464 4.787 30 50 EJEA CC(C)(CCC#N)CNC(=O)N1CCC(c2ccc(Cl)cc2)CC1 376996550 WCXVQAWNTQCSHO-UHFFFAOYSA-N 347.890 4.559 30 50 EJEA CCc1ccc([C@H]2CCCCCN2CCCC2(C#N)CCOCC2)o1 225627205 YPWTXVICAOWJPW-LJQANCHMSA-N 344.499 4.860 30 50 EJEA COc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@]24O[C@@]32[C@H]2CC[C@H]4C2)cc1 257357702 PMPIRCUGWUADOY-UKUNLWENSA-N 342.438 4.911 30 50 EJEA CC1(C)CC(C)(C)CC2(CCN2C(=O)C#Cc2ccc(F)cc2F)C1 2325826988 RFPVYCOOAZRHRU-UHFFFAOYSA-N 345.433 4.524 30 50 EJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)c1 6174187 FTYRXHHTLGOXDR-UDWIEESQSA-N 336.464 4.922 30 50 EJEA Cc1c(/C(O)=N/[C@@H](C)c2nc(C(C)(C)C)cs2)sc2nccn12 328650090 AXKKBOPLWRUVDP-VIFPVBQESA-N 348.497 4.524 30 50 EJEA Cc1cc(C)cc(NC(=O)c2cc(C#N)c3c4ccccc4ccn23)c1 2544921 KGTPLHUNJSQMQH-UHFFFAOYSA-N 339.398 4.833 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1O 18244270 FWSZIEMHBVKSDD-FQEVSTJZSA-N 334.419 4.614 30 50 EJEA CON=C1C[C@@H](C)Cc2nnc(-c3ccc(-c4ccccc4)cc3)cc21 245239953 ICICCNLECZQTRT-HNNXBMFYSA-N 343.430 4.743 30 50 EJEA CCCC(Cl)=NOC(=O)Nc1cc(C(F)(F)F)ccc1OC 252431055 ZZHGIYUQMJULBM-UHFFFAOYSA-N 338.713 4.615 30 50 EJEA Oc1ccc2ccccc2c1/C=N/c1cnc(-c2ccccc2)nc1 22204212 YPDORCNJJFNSIJ-HYARGMPZSA-N 325.371 4.753 30 50 EJEA CCCCCCCCCCCC(=O)ON1C(=O)c2ccccc2C1=O 116464312 QEBOVDPYRLQLHZ-UHFFFAOYSA-N 345.439 4.662 30 50 EJEA O=C1C=C(Nc2cccc(Br)c2)C[C@@H](c2ccccc2)C1 432213 GJGPSXTWOHEADS-CQSZACIVSA-N 342.236 4.892 30 50 EJEA CNc1nc(SCc2ccccc2)nc(-c2ccc(C)cc2)c1C#N 1383198 VCJWKPYKSPAYJV-UHFFFAOYSA-N 346.459 4.658 30 50 EJEA N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(C(F)(F)F)cc1 1391416 ANQITRAZMQPUDA-UHFFFAOYSA-N 332.203 4.783 30 50 EJEA COc1ccc(/C=N/C(c2ccccc2)c2ccccc2)cc1OC 3091580 NNZGLDKJJVNNEW-XQNSMLJCSA-N 331.415 4.912 30 50 EJEA Cc1[nH]c(=S)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1 4784638 HBBBOKGZOSQNAT-UHFFFAOYSA-N 345.427 4.844 30 50 EJEA C=C(C)C1(C(C)=O)[C@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12 101050811 XNBVBCXWXMOINW-GJZGRUSLSA-N 346.323 4.985 30 50 EJEA C#CCCC1(CCSc2ncnc3sc4c(c23)CCCC4)N=N1 2325899733 UJYBPFGKPLJIDB-UHFFFAOYSA-N 342.493 4.628 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(OC)c1 3997946 LDCOXBRRMMKHQS-XBXARRHUSA-N 337.202 4.907 30 50 EJEA Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccncc3)cc2)c1 5051961 WQYVHLGDXLIFOP-BJMVGYQFSA-N 342.398 4.538 30 50 EJEA COc1ccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc1 5320646 IDPHIPBZANKORK-HBKJEHTGSA-N 349.386 4.823 30 50 EJEA C=CCN(Cc1cccc(OC)c1)Cc1ccc([C@@H]2CCCO2)s1 55036865 WEPPLMMQKYKNLO-IBGZPJMESA-N 343.492 4.796 30 50 EJEA O=C(/C=C\Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1 4706706 QOKFFOIWIKXBEC-FPLPWBNLSA-N 337.162 4.710 30 50 EJEA CC(=O)C1=C(C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857513951 WYOKDIKHIXWWOC-VPQCCYDFSA-N 328.496 4.826 30 50 EJEA biogenic CC(C)(C)c1cc(/C=N/[C@H](CO)C(C)(C)C)c(O)c(C(C)(C)C)c1 2506780 QBLAJFNGSINFEB-ORWNMUSCSA-N 333.516 4.813 30 50 EJEA C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccncc1 34257072 ZLPHYQNITPRJNB-RGVLZGJSSA-N 328.828 4.695 30 50 EJEA CCc1c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)oc2ccccc12 916131631 ITAGGVCDQOKPDL-CSKARUKUSA-N 337.331 4.505 30 50 EJEA N#CC[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 170658133 MPYHBLWBLJWCSB-CYBMUJFWSA-N 335.285 4.680 30 50 EJEA C=CCn1c2ccccc2n2c(C(=S)Nc3ccccc3)c(C)nc12 255147 IVHCONBZCQBNMP-UHFFFAOYSA-N 346.459 4.571 30 50 EJEA C=CCOc1c(Cl)cc(CN(C)[C@H](C)c2ccon2)cc1Cl 55196814 YZVOFUASWZQCDC-LLVKDONJSA-N 341.238 4.739 30 50 EJEA N#CCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 19201934 LZRFKAQXWCOORL-NRFANRHFSA-N 333.479 4.906 30 50 EJEA biogenic N#CCc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1 349888 NLFCYAMKHKLHNV-UHFFFAOYSA-N 338.838 4.857 30 50 EJEA N#C[C@H]1CCC[C@H](Nc2ccc(NC(=O)N3CCCCCC3)cc2)C1 185744279 JNYNDRYXMJXKTR-LPHOPBHVSA-N 340.471 4.589 30 50 EJEA CCCCCCCCCCCCNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239009548 AUOUVIGDPICYMP-CADBVGFASA-N 349.515 4.546 30 50 EJEA C=C(C)COc1ccc2c(=O)c(-c3ccccc3OC)c(C)oc2c1 464555 FMDMBEMLICOQRR-UHFFFAOYSA-N 336.387 4.732 30 50 EJEA biogenic Cc1ccc2cc(C(=O)NC3(c4cccc(C#N)c4)CCC3)ccc2c1 2325826447 BITSWXBFUBHALP-UHFFFAOYSA-N 340.426 4.829 30 50 EJEA CC(=CC(=O)c1ccc(C)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 2049286390 TULKAGVGEUTIOV-UHFFFAOYSA-N 330.771 4.755 30 50 EJEA Cc1c(Cc2ccccc2)c(Cl)n2c(nc3ccccc32)c1C#N 135295 ODTDABKCLACUAE-UHFFFAOYSA-N 331.806 4.912 30 50 EJEA Nc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)cc1 17067487 GEAMLFKRRVLFPK-OVCLIPMQSA-N 329.399 4.744 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 254347118 FRCNDHZJYALSFS-DOHUHWCYSA-N 328.496 4.539 30 50 EJEA CSc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 35142 RQCBDWAZYPALQW-UHFFFAOYSA-N 340.444 4.537 30 50 EJEA CCCCCCCCCCOC(=O)/C=C/c1cc(O)c(O)c(O)c1 473104248 OWEKZOWXFBOKOI-ZHACJKMWSA-N 336.428 4.501 30 50 EJEA O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 4706828 BXDYANJKMKVIFM-SREVYHEPSA-N 337.162 4.710 30 50 EJEA COc1ccc([C@H](CCO)/N=C(/O)[C@@H]2CCC[C@@H]3CCCC[C@H]32)cc1 329115287 SRSWLEKBEZSQLO-OBZTUIKSSA-N 345.483 4.682 30 50 EJEA Cc1c(-c2ccc3ccccc3c2)c(C(=O)O)nc2ccc(C#N)cc12 1776003197 FFPJNBGOIDGZAQ-UHFFFAOYSA-N 338.366 4.933 30 50 EJEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2Cl)o1 467376 FKSRKCIBOKTMHH-VOTSOKGWSA-N 340.604 4.812 30 50 EJEA C=CCSC1=N/C(=C\c2ccccc2OCCCC)C(=O)S1 3000624 USKYVICWDUOBDM-OWBHPGMISA-N 333.478 4.755 30 50 EJEA C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1 113135624 IGHSOWSFSFGPAZ-UHFFFAOYSA-N 349.430 4.894 30 50 EJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1c(-c2ccccc2)ccnc1C 1506397551 DVPMJXNBRVXPKI-VQIMIIECSA-N 332.447 4.792 30 50 EJEA C=C(C)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1 123054 ZJWMEFOXGYNCTN-UHFFFAOYSA-N 342.489 4.732 30 50 EJEA Nc1ccccc1NC1=CC(=O)C[C@H](c2c(F)cccc2Cl)C1 1382811 CFJPTGZKEFDISY-LLVKDONJSA-N 330.790 4.504 30 50 EJEA CS/C(=N\CCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2 20617936 CAJLCULZYXZUMH-UHFFFAOYSA-N 342.552 4.754 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345618 CRCLPPBJMHAOFC-DURAGMPWSA-N 330.512 4.905 30 50 EJEA Cc1ccc(-c2nc(C#N)c(NC[C@H]3C[C@@H]3c3ccccc3)o2)cc1 1775975836 GQVGNVNXUQAJJL-QZTJIDSGSA-N 329.403 4.737 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CCC(=O)C=C1C[C@H]3C 257359285 ZJTSNYHPKIGSEQ-NSDFKKGISA-N 328.496 4.970 30 50 EJEA C[C@H]1C(/C(O)=N/Cc2ccc(-n3cccn3)cc2)=Cc2ccccc21 328592706 BRKZLRYUXJBAQZ-OAHLLOKOSA-N 329.403 4.530 30 50 EJEA O/C(=N/C1(c2nccs2)CCCC1)c1coc(C2CCCC2)n1 328787355 JLUWQXGDIBJZSD-UHFFFAOYSA-N 331.441 4.563 30 50 EJEA O=[N+]([O-])c1cc(/N=C/c2c(O)ccc3ccccc23)ccc1Cl 2143393 FGFHERPSWDBIPZ-VXLYETTFSA-N 326.739 4.858 30 50 EJEA CCCCCCCC[S@@](=O)c1sc2nc(C)cc(C)c2c1N 8680833 QYYRACQLIHJOTH-QFIPXVFZSA-N 338.542 4.963 30 50 EJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)C)cc2)cc1 2341970 YVPIYJSVGQNMID-UDWIEESQSA-N 336.464 4.922 30 50 EJEA CCOc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1Cl 16689119 RAAWWSJKHKLFRK-DJKKODMXSA-N 340.206 4.779 30 50 EJEA C/C(=N\O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346561 QRBQTBMHAOMKGV-ZOPCRJPASA-N 331.500 4.776 30 50 EJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1cccc(-c2ccc(O)cc2)c1 1616117525 NLABJZIWDOSCGV-JXFKEZNVSA-N 333.431 4.795 30 50 EJEA Cc1ccc2c(ccc[n+]2CC(=O)c2ccc(-c3ccccc3)cc2)c1 5710511 ZFAMCXCIBRVQSU-UHFFFAOYSA-N 338.430 4.986 30 50 EJEA CCCC[C@H](CC)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169807792 ZFBGPHMLWLSONG-INIZCTEOSA-N 332.293 4.581 30 50 EJEA in-vitro O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccs1 4194410 VXQNUODVJAODDT-SOFGYWHQSA-N 325.345 4.812 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 256462703 UZROOFLUFHWOJQ-JLHGIXDNSA-N 332.459 4.672 30 50 EJEA CC(=O)Nc1ccc(N/C=C/C(=O)c2cc(Cl)cc(Cl)c2)cc1 2793266 UEUXTTOWKHPOTP-VOTSOKGWSA-N 349.217 4.760 30 50 EJEA C[C@@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 254347127 FRCNDHZJYALSFS-IAQLINMISA-N 328.496 4.539 30 50 EJEA C(=N/OCc1cccnc1)\c1cccc(OCCCc2ccccc2)c1 2325749962 YUPPLVIJDMTGSB-JJIBRWJFSA-N 346.430 4.644 30 50 EJEA C=CCSc1nnc(-c2ccc(OCC)cc2)n1-c1ccccc1 2860712 ZDVIJPONNMNEJX-UHFFFAOYSA-N 337.448 4.611 30 50 EJEA FC(F)(F)c1cnc(N/N=C/c2ccc(Cl)cc2)c(Cl)c1 8378702 ZQMJYWIDFWNNDG-CGOBSMCZSA-N 334.128 4.853 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CC[C@H](c3ccccc3F)C1)C2 102336336 PDQWZLXJSYNYJC-CKJXQJPGSA-N 327.443 4.524 30 50 EJEA C=C(Br)Cn1c(-c2ccc(OC)cc2)nc2ccccc21 452528 KMDIWLPHXOCVJR-UHFFFAOYSA-N 343.224 4.621 30 50 EJEA CC1(C)CC(=O)C(=CNc2ccc(Cl)c(C(F)(F)F)c2)C(=O)C1 298441 WALUTXFMIMWDCA-UHFFFAOYSA-N 345.748 4.613 30 50 EJEA COc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@@]24O[C@]32[C@H]2CC[C@H]4C2)cc1 257357703 PMPIRCUGWUADOY-XFJMWPHHSA-N 342.438 4.911 30 50 EJEA CC(C)c1noc(CN[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)n1 328587307 ZEEHWCLPXLJKSQ-HNNXBMFYSA-N 346.434 4.582 30 50 EJEA CCCCCCOc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1 2206674 VRNYFWPSRRSINH-CAPFRKAQSA-N 349.430 4.990 30 50 EJEA C=C(C)COc1ccc2c3c(c(=O)oc2c1OCC(=C)C)CCCC3 4307167 NTCVMJYZZYQDRU-UHFFFAOYSA-N 340.419 4.582 30 50 EJEA Cc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1 19800865 HXSCPXCKEDXDKT-FWSOMWAYSA-N 345.486 4.902 30 50 EJEA Cc1ccc(CCC2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 49994 FUVBTVPDIMLQKI-UHFFFAOYSA-N 336.431 4.588 30 50 EJEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 19790412 KFTOHVZIRTYJBU-UHFFFAOYSA-N 349.474 4.660 30 50 EJEA CCOC(=O)/C(=C/C=C/N(C1CCCCC1)C1CCCCC1)C(C)=O 55484126 FICOBJISFKKIMT-NWNFKSAJSA-N 347.499 4.546 30 50 EJEA CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 256438903 JYYRDDFNMDZIIP-MIROVMOISA-N 328.496 4.970 30 50 EJEA O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(F)cc1 5004204 DKYFASZJOIACKA-CSKARUKUSA-N 337.306 4.890 30 50 EJEA N#Cc1c2c(c(Nc3cccc(F)c3)n3c1nc1ccccc13)CCC2 4034007 CLGKHLFZEIORRM-UHFFFAOYSA-N 342.377 4.731 30 50 EJEA O=[N+]([O-])c1cccc(/N=C/c2ccc(OCc3ccccc3)cc2)c1 2164799 DRWMRBYLKWKBCX-KGENOOAVSA-N 332.359 4.924 30 50 EJEA C[C@@H](C#N)CSc1ccccc1NC(=O)N1CC=CC12CCCC2 952881802 HFWWBJUPMNZMGQ-HNNXBMFYSA-N 341.480 4.655 30 50 EJEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccc(F)cc2)c1 106531 GXQGRLNCCXLNKG-UHFFFAOYSA-N 340.442 4.636 30 50 EJEA C=CCOc1cccc(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)c1 4806856 JGHWUEHQCPRKGT-MRXNPFEDSA-N 335.447 4.621 30 50 EJEA C=C(C)CC[C@H](C)N1CCC(CO)(Cc2ccccc2Cl)CC1 23153557 UFKRNYYBQDXLLK-KRWDZBQOSA-N 335.919 4.702 30 50 EJEA CN(C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 71770198 FOHROIQXEIGZAS-OGDHSWOFSA-N 329.528 4.839 30 50 EJEA C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257345625 DFRQHISHXQPKMU-PMHZBBCSSA-N 328.496 4.826 30 50 EJEA COc1ccc2cc(-c3nn(-c4ccccc4)cc3C#N)ccc2c1 619531 BZRLTZDMZWVJDU-UHFFFAOYSA-N 325.371 4.573 30 50 EJEA Cc1cccc(NC(=O)c2ccc(Oc3ccc(C#N)cc3)cc2)c1 2819981 YRNKYEQGYBWYRC-UHFFFAOYSA-N 328.371 4.911 30 50 EJEA C[C@H](N[C@H](CCC#N)c1ccccc1)c1ccc(Br)o1 193039262 JOJHIISJKFCYPU-GXTWGEPZSA-N 333.229 4.738 30 50 EJEA C=C(Br)Cn1c(Cc2ccccc2)nc2ccccc21 275792 MVEBLPHBHDGEAX-UHFFFAOYSA-N 327.225 4.536 30 50 EJEA N#C[C@@H](c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)nn1 1400780 IFQWLNBPNCWREL-INIZCTEOSA-N 337.835 4.937 30 50 EJEA Cc1ccc([C@H](NCCCC2(C#N)CCOCC2)c2ccccc2)cc1 328589335 WACJZXOTTZFPSU-JOCHJYFZSA-N 348.490 4.775 30 50 EJEA N#CCC[C@@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1 164328057 ZJFQCNKCTQORAA-OAHLLOKOSA-N 334.448 4.637 30 50 EJEA N#Cc1ccc(COC(=O)c2ccccc2Nc2ccccc2)cc1 2848444 DQQSEWAZCMRFTJ-UHFFFAOYSA-N 328.371 4.659 30 50 EJEA CC[C@@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 4655913 JVXPVMVIJAAOBZ-GFCCVEGCSA-N 340.806 4.980 30 50 EJEA CC(=NNC(=S)Nc1ccc(Cl)cc1Cl)c1ccccc1 252679599 OSTOHZGZMZXDDF-UHFFFAOYSA-N 338.263 4.704 30 50 EJEA Cc1ccc2c(c1)C/C(=C\c1ccc(OCc3cccnc3)cc1)C2=O 2325723341 AARSLRNGFJVEPB-UDWIEESQSA-N 341.410 4.791 30 50 EJEA C=CCc1ccc(OCCCCN2C[C@@H](C)C[C@@H](C)C2)c(OC)c1 4914127 ZRNCPTILWBFYFU-HDICACEKSA-N 331.500 4.561 30 50 EJEA CC#CC[C@H](C)C/C=C\[C@H]1[C@H]2C/C(=C\CCCC(=O)O)C[C@H]2C[C@H]1O 306147010 RKYUSKYNAZGMHK-VCUAENQFSA-N 344.495 4.571 30 50 EJEA C=C/C(O)=N/[C@H](/C(O)=N/Cc1ccc(Cl)cc1)c1ccccc1 328600380 XQWPSUFUKWYYBL-KRWDZBQOSA-N 328.799 4.680 30 50 EJEA N#Cc1ccnc(Oc2ccc(Cl)c(CN3CCCC3)c2Cl)c1 67886283 IEPVCMKOBIMOTH-UHFFFAOYSA-N 348.233 4.648 30 50 EJEA CN(C)/C=C(/Sc1ccccc1)C(=O)CSc1ccccc1 3210039 PCBSYWDZNGQTCF-QGOAFFKASA-N 329.490 4.543 30 50 EJEA Cc1[nH]c(=O)c(C(=O)/C=C/c2ccc(C(C)C)cc2)c2c1CCCC2 4954977 NIOIOKMCMOWKGH-JLHYYAGUSA-N 335.447 4.582 30 50 EJEA N#Cc1oc2ccccc2c1OCCCOc1ccc(Cl)cc1 1875360672 FHPNOBKFZHVPAH-UHFFFAOYSA-N 327.767 4.806 30 50 EJEA Cc1snc(Sc2ncc(C(F)(F)F)cc2Cl)c1C#N 168330 UISMZCIHOJVXST-UHFFFAOYSA-N 335.763 4.542 30 50 EJEA CC(C)C[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1)C3=O 253403887 HNONUYPNKZFFGS-JQFNYASXSA-N 348.398 4.742 30 50 EJEA biogenic Cc1cc(C)c(Cc2c(C)cc(C)c(/C=N/O)c2C)c(C)c1/C=N/O 2464439 SBCOHXALLRXALM-CZGKVYIXSA-N 338.451 4.744 30 50 EJEA CCSC1=N/C(=C\c2c(OC)ccc3ccccc23)C(=O)S1 4755329 CRBXMHABUKJNJJ-UVTDQMKNSA-N 329.446 4.572 30 50 EJEA O=C(/C=C1/Nc2ccccc2N(c2ccccc2)C1=O)c1ccccc1 100647891 SNCIFQNCYLDKFM-XDJHFCHBSA-N 340.382 4.544 30 50 EJEA Cc1cc(OC(F)F)ccc1N/C(S)=N/CCc1ccccc1 609067 UXNAUVLONWWUOP-UHFFFAOYSA-N 336.407 4.537 30 50 EJEA N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(C3CCCCC3)nc12 1396370 NOYCLQAABKIYGL-UHFFFAOYSA-N 336.826 4.969 30 50 EJEA aggregator Cn1c2ccccc2c2cc(/C=N/c3ccc(C(=O)O)cc3)ccc21 828558413 WSNYKKUJUCJAMR-LPYMAVHISA-N 328.371 4.780 30 50 EJEA C=CCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S 5817016 IHIZOFJAGOODGI-UHFFFAOYSA-N 346.308 4.867 30 50 EJEA COc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 58411 PWSUNDKOSOSQMN-CAOOACKPSA-N 340.604 4.567 30 50 EJEA CSc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106671 MVPOFTSBDHOBMW-FQEVSTJZSA-N 336.460 4.994 30 50 EJEA C=CCSC1=N/C(=C\c2ccc(-c3ccccc3F)o2)C(=O)S1 4845227 ILTGOPRKGFQCDK-UVTDQMKNSA-N 345.420 4.975 30 50 EJEA S=C(N/C(=N\c1ccccc1)c1ccccc1)Nc1ccccc1 15224714 SRAXJVRQKOKBMO-UHFFFAOYSA-N 331.444 4.752 30 50 EJEA FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1 2901662 ZWSZMCHCLUELLC-UHFFFAOYSA-N 344.205 4.704 30 50 EJEA Oc1ccc2ccccc2c1C=N/N=C/c1c(O)ccc2ccccc12 1501045515 SYRBOMODLUADBZ-FGJWFCMZSA-N 340.382 4.857 30 50 EJEA O=C(/C=C/Nc1ccc(F)c(F)c1)c1ccc(Br)cc1 460562 QJAGMGHYXRMHDQ-BQYQJAHWSA-N 338.151 4.536 30 50 EJEA Cn1ccc2cccc(N=C(O)C3CCC(/N=C(/O)C4CC4)CC3)c21 330061130 NUMCBATYFZPGHY-UHFFFAOYSA-N 339.439 4.692 30 50 EJEA C[C@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(Br)o1 193039231 JOJHIISJKFCYPU-JSGCOSHPSA-N 333.229 4.738 30 50 EJEA CC(C)=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H]1CC=CCC1 4957536 GZDJDKRZVMFERC-NIGUIEARSA-N 344.371 4.593 30 50 EJEA C=C(C)[C@@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1 20111996 PLOVIPQADIIILX-MFJULSPGSA-N 336.523 4.620 30 50 EJEA biogenic COc1cc(OC)c(/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1Cl 43761152 RCVRDJAFRLBACG-WYRDDRIESA-N 346.770 4.681 30 50 EJEA CCCCCCCCCCCCNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 239009549 AUOUVIGDPICYMP-INDMIFKZSA-N 349.515 4.546 30 50 EJEA COC(=O)c1ccccc1O/C(=N/c1ccc(C)cc1)c1ccccc1 347930 SBAWRMSDJOKDGW-XTQSDGFTSA-N 345.398 4.939 30 50 EJEA FC(F)(F)c1cnc(N/N=C/C=C/c2ccccc2)c(Cl)c1 8925787 FUNFZJICKMMMOC-WXEZRFCZSA-N 325.721 4.865 30 50 EJEA CCc1ccc(-c2c(C)sc(NC(=O)c3cccnc3)c2C#N)cc1 13328076 RYRKJCBVLFFDLD-UHFFFAOYSA-N 347.443 4.805 30 50 EJEA CCC(=O)O[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1 1857524918 SEFNHDCTTLMQJR-HGXXJOOOSA-N 342.479 4.616 30 50 EJEA CC(C)(C)C1C/C(=C/c2ccccn2)C(=O)/C(=C\c2ccccn2)C1 5632364 LSJAFGPDIQTRTL-RYOQUFEFSA-N 332.447 4.969 30 50 EJEA CCOc1ccc(/C=C/c2nc(C#N)c(NC3CCCCC3)o2)cc1 8323874 YTIASJWLCVQVRI-JLHYYAGUSA-N 337.423 4.860 30 50 EJEA CC/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(O)cc1 5260965 QPWAMYDVOZANFQ-SDNWHVSQSA-N 346.224 4.743 30 50 EJEA O=C(C[n+]1cc2ccccc2cc1Cc1ccccc1)c1ccccc1 2810101 GPZIISNHHDARLC-UHFFFAOYSA-N 338.430 4.601 30 50 EJEA CCCOc1ccc(C(=O)O/N=C(\CC)c2ccc(C)cc2)cc1 4651801 OGOJNWSGENMBCM-XUTLUUPISA-N 325.408 4.755 30 50 EJEA Cc1s/c(=N\N=C\c2ccc(Cl)cc2)[nH]c1-c1ccccc1 4043888 VCUABMYXDTZXSY-YBFXNURJSA-N 327.840 4.640 30 50 EJEA COc1cccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1OC 5211032 DHIUJAWYTITWSU-VQHVLOKHSA-N 337.202 4.907 30 50 EJEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1C[C@H](C)[C@@H]1C 887687928 XTALZIYTNOXKLK-GJZGRUSLSA-N 335.407 4.531 30 50 EJEA N#Cc1ccc(NC(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)cc1 188732 PSTZKQQLLLPSDI-NRFANRHFSA-N 338.410 4.503 30 50 EJEA Nc1nc(-c2ccccc2)c(-c2ccccc2)n1/N=C/c1ccccc1 437970 FQPSUUKKOZBSQH-LFVJCYFKSA-N 338.414 4.682 30 50 EJEA Cn1nc(C(F)(F)F)c(/C=C/C(=O)c2ccc(Cl)cc2)c1Cl 4013610 BZVXOWRTRJLCPA-VOTSOKGWSA-N 349.139 4.642 30 50 EJEA CCCCCCCCCCNCC1=C(O)C(=O)c2ccccc2C1=O 100693227 KRQILGIRXLUZLO-UHFFFAOYSA-N 343.467 4.608 30 50 EJEA N#Cc1c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)sc2c1CCCCCC2 101511704 HZTVMUPFFFOFAU-KCQAQPDRSA-N 328.481 4.653 30 50 EJEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc(Cl)cc(Cl)c1O 587544 ZYQVEESREGPKQQ-REZTVBANSA-N 325.151 4.666 30 50 EJEA C/C(N[C@H](C)[C@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 252693820 FTBDZFXCBOAPHD-FCJRYUKBSA-N 327.512 4.556 30 50 EJEA biogenic Cc1ccc(C)c(N/C=C/C(=O)c2ccc(Br)cc2)c1 4561365 FDKWYMDCNSPACL-MDZDMXLPSA-N 330.225 4.874 30 50 EJEA O=C(O)c1ccc(N/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 305506 KNMTVKCEJYQPMQ-CCEZHUSRSA-N 343.382 4.860 30 50 EJEA O=C(/C=C/c1ccccc1)c1cc(Br)cc(Cl)c1O 4252494 XBCLKGQCOVFKAG-VOTSOKGWSA-N 337.600 4.704 30 50 EJEA CCC(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C#N 4750408 UGJFJBRNFVRDJP-UHFFFAOYSA-N 325.220 4.942 30 50 EJEA N#Cc1ccccc1-c1ccc(CN2CCC(c3ccncc3)CC2)o1 72418874 GYLWNQHRHNPNFD-UHFFFAOYSA-N 343.430 4.593 30 50 EJEA N#Cc1ccc(-c2cnc(CNc3ccc(Cl)cc3F)o2)cc1 157255536 JDNRZIKZSDEJMV-UHFFFAOYSA-N 327.746 4.618 30 50 EJEA CC(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 2544790 ODRWCOACCRFWTB-UHFFFAOYSA-N 325.795 4.752 30 50 EJEA C=C(C)CC[C@@H](C)N1CCC(CO)(Cc2ccccc2Cl)CC1 23153558 UFKRNYYBQDXLLK-QGZVFWFLSA-N 335.919 4.702 30 50 EJEA Cc1ccc(N/C=C/C(=O)c2sc(-c3cccnc3)nc2C)cc1 221596367 XCGUKXCGEMICCM-PKNBQFBNSA-N 335.432 4.630 30 50 EJEA CCC/C(=N\OCC)C1=C(O)C[C@H](C[C@@H](C)SCC)CC1=O 100044971 CSPPKDPQLUUTND-DTBJURTMSA-N 327.490 4.502 30 50 EJEA in-vitro Cc1ccc(/C(=N/O)c2oc3ccc4c(C)cc(=O)oc4c3c2C)cc1 12447462 BMFVYUUSIBKZLG-QOCHGBHMSA-N 347.370 4.691 30 50 EJEA CCCCCCCCCCCCCCCCS(=O)(=O)CCO 100310228 OAOWTDYTNKQXBW-UHFFFAOYSA-N 334.566 4.875 30 50 EJEA Cc1cc(F)ccc1[C@H]1CCCN1c1cc(C)c([N+](=O)[O-])c(C#N)c1 2325759438 XAORKPDSWFMPBL-GOSISDBHSA-N 339.370 4.564 30 50 EJEA CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 3874778 YBHMPNRDOVPQIN-VSOYFRJCSA-N 336.472 4.569 30 50 EJEA endogenous,in-man CCCCCCCC(=O)N[C@H](NC(C)(C)C)C(Cl)(Cl)Cl 97976979 QMFBDNMCVBKPLS-GFCCVEGCSA-N 345.742 4.548 30 50 EJEA Cc1nsc(C)c1C(O)=Nc1nc([C@@H]2C[C@H]3CC[C@H]2C3)cs1 329038499 ZOBWREASZSWCHI-SDDRHHMPSA-N 333.482 4.756 30 50 EJEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 3881617 UWBICEKKOYXZRG-WNHSNXHDSA-N 342.479 4.594 30 50 EJEA biogenic,in-vitro Cc1ccc2c(c1)N[C@@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 1212203 PEGCXMNGVWFZOM-NRFANRHFSA-N 348.446 4.923 30 50 EJEA O=C(/C=C/c1ccccc1Cl)c1cc(Br)ccc1O 4865576 BQJVXUYWOVQBDT-FNORWQNLSA-N 337.600 4.704 30 50 EJEA N#C[C@@H]1CCC[C@H](Nc2ccc(NC(=O)N3CCCCCC3)cc2)C1 185744321 JNYNDRYXMJXKTR-APWZRJJASA-N 340.471 4.589 30 50 EJEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1cccc(Cl)c1Cl 1422986 AEPDCKXWYQVYOB-JTQLQIEISA-N 339.218 4.667 30 50 EJEA C#CCN(CC)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2325839147 KHPFJSBCKYWFIY-UHFFFAOYSA-N 349.459 4.759 30 50 EJEA CCC/C(=N\OCC)C1=C(O)C[C@@H](C[C@H](C)SCC)CC1=O 18157257 CSPPKDPQLUUTND-SIXPRSDSSA-N 327.490 4.502 30 50 EJEA in-vitro O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(Cl)cc1 95306650 UDEBKVVWHACBDZ-UHFFFAOYSA-N 346.810 4.554 30 50 EJEA Cn1c2ccccc2c2cc(/C=N/CCOc3ccc(F)cc3)ccc21 4628671 OIGJTIRYRKHEJE-BUVRLJJBSA-N 346.405 4.969 30 50 EJEA Fc1ccc(OC(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1 169725636 RUKARCFESRIBJF-UHFFFAOYSA-N 330.121 4.717 30 50 EJEA CCOc1ccc(-c2nc(N/N=C/c3ccco3)sc2C)cc1 4857607 GXEOWQXHALIGNR-WOJGMQOQSA-N 327.409 4.556 30 50 EJEA Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1cccs1 6526612 INRYFQOZLMEXKX-MDZDMXLPSA-N 328.824 4.792 30 50 EJEA Clc1ccc(C=Nc2ccc(I)cc2)cc1 254403860 QQRLQNNABICPKV-UHFFFAOYSA-N 341.579 4.695 30 50 EJEA CSc1cc(Br)ccc1/C=C/c1cc(C#N)ccn1 328593189 UPFRTSFZWHVPIU-HWKANZROSA-N 331.238 4.608 30 50 EJEA COc1ccccc1/N=C(\O)CSc1ccccc1/N=C(\C)O 471023 UFVWKXMUGOZNDQ-UHFFFAOYSA-N 330.409 4.683 30 50 EJEA CCCCc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 2564941 OAXFZZLPWNLNKH-UHFFFAOYSA-N 339.822 4.971 30 50 EJEA CC[C@@H](COC)n1cnc(-c2ccccc2)c1-c1ccccc1C#N 65499298 NBVZDLLNKQXQPE-SFHVURJKSA-N 331.419 4.686 30 50 EJEA CSc1ccc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)cc1 83291435 OTXGJFNQTZTDPD-UHFFFAOYSA-N 328.408 4.794 30 50 EJEA Cc1cc(O)ccc1NC1=C(c2ccccc2)C(=O)c2ccccc21 2562076 ZSFFZHLLKAQSQU-UHFFFAOYSA-N 327.383 4.877 30 50 EJEA Cc1ccc(-c2nc(C#N)c(NC[C@H]3C[C@H]3c3ccccc3)o2)cc1 1775975835 GQVGNVNXUQAJJL-MSOLQXFVSA-N 329.403 4.737 30 50 EJEA Cc1csc[n+]1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 139243023 YAQVRYWYSYZPIP-UHFFFAOYSA-O 346.516 4.528 30 50 EJEA N#C[C@@H](c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)nn1 1400169 OJEQMJHSCVGYTR-INIZCTEOSA-N 337.835 4.937 30 50 EJEA C=CCc1ccc(OCCCOc2cc(C)cc(C)c2)c(OC)c1 2983806 QOPAPGDHSJDSFV-UHFFFAOYSA-N 326.436 4.888 30 50 EJEA C[C@]12C=CC(=O)C(Cl)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 253498871 AGUNEISBPXQOPA-TVWSYJQDSA-N 334.887 4.612 30 50 EJEA biogenic CC(=O)C1=C(C)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 4082192 WYOKDIKHIXWWOC-LXIBVNSESA-N 328.496 4.826 30 50 EJEA biogenic,in-vitro C=CCOc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC 5068931 UFBQFQLGIQTHRZ-ONNFQVAWSA-N 328.795 4.810 30 50 EJEA CC(=O)n1cc(/C=C2\Sc3ccccc3C2=O)c(-c2ccccc2)n1 15188606 ZXZWFRLTCULTNT-WQRHYEAKSA-N 346.411 4.540 30 50 EJEA N#Cc1cccc2c1CC[C@H]2N[C@@H]1CC2(CCC2)Oc2ccccc21 1875299054 WZPRPEOCTFOACG-WOJBJXKFSA-N 330.431 4.582 30 50 EJEA O=C(/C=C/c1ccccc1)c1cc(Cl)cc(Br)c1O 4252493 HVXYPRBDZPRCGP-VOTSOKGWSA-N 337.600 4.704 30 50 EJEA Cc1cccc([C@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)n1 150933693 OYSHWWATJCURNF-QGZVFWFLSA-N 331.341 4.622 30 50 EJEA CC(C)[C@H](c1ccc(F)cc1)N(C)CCCC1(C#N)CCOCC1 241720893 QTEFNPORNMJOEQ-LJQANCHMSA-N 332.463 4.555 30 50 EJEA Cc1ccc([C@@H](O)c2ccccn2)cc1N=C(O)C[C@@H](C)C(C)C 328591539 YZZMVEPKZCCJKW-FOIQADDNSA-N 326.440 4.742 30 50 EJEA COc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)cc1 19841845 LYYFCTAEJVPSIF-UHFFFAOYSA-N 335.794 4.531 30 50 EJEA CCOc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1 436487 YQEJKNJMNRXISJ-VAWYXSNFSA-N 346.224 4.656 30 50 EJEA N#C[C@H]1CCCN(C(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)C1 426442525 KREONHRJZDZKTF-CYBMUJFWSA-N 342.801 4.522 30 50 EJEA O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc2ccccc2c1 5572563 JJCPTCMZFYYAOA-UHFFFAOYSA-N 349.413 4.712 30 50 EJEA Cc1ccc(OCc2nc(C#N)c(N(C)C3CCCCC3)o2)c(C)c1 1775977065 VXNYEFRWRCPGTB-UHFFFAOYSA-N 339.439 4.511 30 50 EJEA C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccccc1 612746 RBDNJOADCWISOI-UHFFFAOYSA-N 325.412 4.563 30 50 EJEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 4980866 STSIEDVNACLJME-SFHVURJKSA-N 330.903 4.765 30 50 EJEA CN(C)c1ccc(/C=N/N=C(\Nc2ccccc2)c2ccccc2)cc1 6180639 BXKFDIORNNUMHY-HAVVHWLPSA-N 342.446 4.645 30 50 EJEA N#CCc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1 452275 NVYZACJGXPTBQL-UHFFFAOYSA-N 330.840 4.527 30 50 EJEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)C(C)(C)OC3(C)C)cc1 1421238 WENXVMNKOCDFRM-UHFFFAOYSA-N 340.448 4.681 30 50 EJEA CCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)cc1 479686461 GEWVCUQJQDAUHY-PMACEKPBSA-N 333.435 4.553 30 50 EJEA C=CCNc1ccccc1C(=O)N(C/C=C/c1ccccc1)C1CC1 55036180 IKEJJUVHDZGJDA-DHZHZOJOSA-N 332.447 4.603 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(C#N)cc1 5092332 GDJNWOFQCKBPMI-OAQYLSRUSA-N 343.430 4.780 30 50 EJEA CCCCOC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1 100010334 CULYZFOOJBHBNM-PNLAZTJQSA-N 337.419 4.802 30 50 EJEA in-vitro N#CCCSc1ccccc1NC(=O)c1cnc2ccsc2c1 253430411 ZIHDACMMDLUFRD-UHFFFAOYSA-N 339.445 4.554 30 50 EJEA C=CCNc1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1 4186957 DHGLKEMDVGBMRR-UHFFFAOYSA-N 335.432 4.660 30 50 EJEA C=C(C)CN(C)C(=O)C[C@H](c1cccc(Cl)c1)c1ccccc1O 12432307 KGQBJLHEZCYAST-GOSISDBHSA-N 343.854 4.602 30 50 EJEA C=CCn1c(=S)[nH]c2scc(-c3ccc(C)c(C)c3)c2c1=O 137356 LBVRQUGGGDMHQQ-UHFFFAOYSA-N 328.462 4.590 30 50 EJEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(F)c1 331910 LVKVKTCVRLHHBP-UHFFFAOYSA-N 345.373 4.696 30 50 EJEA O=C1C(=Cc2ccc(Sc3ccccc3)o2)C(=O)c2ccccc21 97340 MPEUCZZZRDCYBQ-UHFFFAOYSA-N 332.380 4.893 30 50 EJEA CC1=C(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)Sc2ccccc2N1 5567512 QAXWBDDNHZQBKO-DHZHZOJOSA-N 338.388 4.626 30 50 EJEA CC1(C)OB(c2ccc3ccc4cccc5ccc2c3c45)OC1(C)C 169748360 PHBXSUBZBOVYKO-UHFFFAOYSA-N 328.220 4.883 30 50 EJEA CC(C)C[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccccc1)C3=O 253403882 HNONUYPNKZFFGS-GZQZNAIASA-N 348.398 4.742 30 50 EJEA biogenic C=C1N(CCc2c(C)n(C)c3ccccc23)C(=O)OC12CCCCC2 32638 FRBVBWPSZACUSU-UHFFFAOYSA-N 338.451 4.698 30 50 EJEA C=C(C)[C@H]1CC=C(CN2CCN(c3cccc(Cl)c3)CC2)CC1 4980528 VDEJSFDVGJNPGF-SFHVURJKSA-N 330.903 4.765 30 50 EJEA CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 33861415 RPWFJAMTCNSJKK-UHFFFAOYSA-N 338.444 4.881 30 50 EJEA endogenous,in-man CC(=O)c1cc(C#N)c(SCc2c(F)cccc2Cl)nc1C 33031 IBDXAOUSFPJEAS-UHFFFAOYSA-N 334.803 4.549 30 50 EJEA C=C(Cl)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 858859 GLZDXVKIIFLBPX-UHFFFAOYSA-N 326.779 4.900 30 50 EJEA C=CC/N=c1\sc2c(n1-c1ccc(C)cc1)-c1ccccc1CC2 5051549 LNERMLLZURZELE-DQRAZIAOSA-N 332.472 4.700 30 50 EJEA N#CC1(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2)CCCC1 96132699 JWARHUUEGGYTCD-UHFFFAOYSA-N 346.474 4.521 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 239432947 WYOKDIKHIXWWOC-LFPDIOOPSA-N 328.496 4.826 30 50 EJEA biogenic Cc1ccc(NC(=O)c2cccc(C#Cc3ccccc3)c2)cc1C 2902666 PDXGRUHBDLEKIW-UHFFFAOYSA-N 325.411 4.956 30 50 EJEA Cc1ccc(NC(=O)ON=C(c2ccccc2)c2ccccc2)cc1 2902749 DNOAMKUWBZJBKP-UHFFFAOYSA-N 330.387 4.996 30 50 EJEA O=C1CCCC2=C1[C@@H](c1ccccc1)c1c(ccc3ncccc13)N2 4758804 HSVZGZCFJZRECJ-FQEVSTJZSA-N 326.399 4.799 30 50 EJEA O=C(O)c1ccccc1N/N=C(\N=N\c1ccccc1)c1ccccc1 143309534 KAZMGTSMNMFPDD-ODHVPASWSA-N 344.374 4.942 30 50 EJEA C=CCSc1nc(NC2CC2)c2sc3nc(C)cc(C)c3c2n1 5793295 MKLAYHLLIGWPQM-UHFFFAOYSA-N 342.493 4.709 30 50 EJEA C/C(=N\Nc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1 5382186 BFZPRLHEHPRYAF-XDHOZWIPSA-N 338.392 4.554 30 50 EJEA CCCOc1ccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)cc1 4818924 QFVWRXMKNJTLSF-CCEZHUSRSA-N 325.408 4.683 30 50 EJEA CCCCCCCCCCCCNS(=O)(=O)c1ccccc1 100700885 JDFQESJSEKBBIL-UHFFFAOYSA-N 325.518 4.886 30 50 EJEA N#Cc1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)cc1 136688 BDMNZPSEUPJBJP-HZHRSRAPSA-N 325.371 4.561 30 50 EJEA Cc1cc(C)c(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1 179076 ZIRZHLIONIJTPB-UHFFFAOYSA-N 325.795 4.553 30 50 EJEA C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@H]2C=O 257346567 SHBDEYQGGFCLQI-PZAQWVNCSA-N 344.495 4.507 30 50 EJEA Cc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1C 2820206 ZSSDAWAGUGZBLD-UHFFFAOYSA-N 325.411 4.956 30 50 EJEA O=C1C=C(Nc2ccccc2Br)C[C@H](c2ccccc2)C1 5279818 LVOKDOZCATUOJX-AWEZNQCLSA-N 342.236 4.892 30 50 EJEA C/C(=N\N=c1\[nH]c(-c2ccc3c(c2)CCC3)cs1)c1ccc(C)cc1 43761242 JBRSVYPSGPEECH-HZHRSRAPSA-N 347.487 4.865 30 50 EJEA O=C(/C=C/c1ccc(-c2ccncc2)cc1F)c1c[nH]c2ncccc12 130988356 OUHQJTXDGOWOFB-AATRIKPKSA-N 343.361 4.660 30 50 EJEA C=CC[C@@](C=C)(/C(=N/c1ccccc1)SC)n1nnc2ccccc21 5662210 KHMJUQLHVRJYFA-LCPUNJGISA-N 348.475 4.982 30 50 EJEA CN1C(=O)/C(=C/c2cccs2)S/C1=N/c1ccc(Cl)cc1 100988620 XWSMWRNEYXAJEO-OQGNJANVSA-N 334.853 4.635 30 50 EJEA N#Cc1ccccc1-c1ccc(CN2CCCC[C@@H]2c2cccnc2)o1 215795836 BMGNAMFSYOCANY-OAQYLSRUSA-N 343.430 4.940 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 239432948 WYOKDIKHIXWWOC-SOJYOXCPSA-N 328.496 4.826 30 50 EJEA biogenic C/C(CC(C)C)=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1 12382035 MFXLZKIOQXMLDL-NDENLUEZSA-N 341.436 4.750 30 50 EJEA N#Cc1ccc(-c2nnc(CN(c3ccccc3)C3CCCC3)o2)cc1 173362493 JYQIJRUZAQWDIB-UHFFFAOYSA-N 344.418 4.557 30 50 EJEA COc1ccc(/C=C2/Sc3ccccc3C2=O)cc1Br 60418 IDNNDNUFRWFUMO-OQLLNIDSSA-N 347.233 4.787 30 50 EJEA CCSC1=C(SCC)C(=O)C(SCC)=C(SCC)C1=O 1743309 OZMJRZYHHPGHFM-UHFFFAOYSA-N 348.580 4.574 30 50 EJEA O=C(C1=C(Nc2ccc(Br)cc2)CCCC1)C(F)(F)F 4712006 YHTQTEORPHKTIZ-UHFFFAOYSA-N 348.162 4.821 30 50 EJEA CC(=O)/C(=N/c1ccccc1Cl)NNc1cccc(Cl)c1C 4985028 GNMHBTSGDSKDCN-UHFFFAOYSA-N 336.222 4.538 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@]1(C)CCC(=O)C=C1C[C@H]3C 257359284 ZJTSNYHPKIGSEQ-FGTLNERTSA-N 328.496 4.970 30 50 EJEA C=CCc1cccc(C(C)C)c1NC(=O)N[C@H]1CCO[C@H](C2CC2)C1 191481617 VVPBSAZPLBORDX-HKUYNNGSSA-N 342.483 4.618 30 50 EJEA O=C(/C=C/c1cccc(NC(=O)c2cccs2)c1)c1ccccc1 4713488 LUIJVPLOQGIFHB-VAWYXSNFSA-N 333.412 4.897 30 50 EJEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(Cl)cc2)c1 5714761 MAHPMFDJPFLVSD-QGMBQPNBSA-N 326.686 4.600 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1C 225508610 GOXFOZHETZOCLE-IRLDBZIGSA-N 348.442 4.623 30 50 EJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC/C(=N/O)[C@@]4(C)CC[C@H]32)C1 253499682 MAIMKJVHBJVMBS-WMLVWILJSA-N 347.499 4.791 30 50 EJEA biogenic C[C@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C=O)CC[C@H]12)OCCO3 257346566 SHBDEYQGGFCLQI-LPYKTLRWSA-N 344.495 4.507 30 50 EJEA CC(C)[C@H](C(=O)Nc1cnc2c(F)cccc2c1)c1ccc(C#N)cc1 1875328724 JXRHNQUQVNCSLE-IBGZPJMESA-N 347.393 4.624 30 50 EJEA C=C(C)Cn1c(SCCCC)nc2sc3c(c2c1=O)CCCC3 2181961 GRWBFWGKRYSTAY-UHFFFAOYSA-N 348.537 4.805 30 50 EJEA C/C(=N/Nc1ccc(C(=O)O)cc1)c1cc(Cl)sc1Cl 3909038 GSPCIPGBEPCDEO-APSNUPSMSA-N 329.208 4.589 30 50 EJEA CNc1cc([N+](=O)[O-])ccc1N/C=C\C(=O)c1ccc2ccccc2c1 6136068 QCUXBVWCBUKQHD-KHPPLWFESA-N 347.374 4.598 30 50 EJEA O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Cl)cc1Cl 15636041 ATYUCRXASRQLTI-RIYZIHGNSA-N 349.242 4.885 30 50 EJEA CC1(C)CC(=O)C(=CNc2ccccc2Oc2ccccc2)C(=O)C1 260243 GNJVHEGJXQNPHF-UHFFFAOYSA-N 335.403 4.733 30 50 EJEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1cccc(Br)c1 2993742 FNYVZZITGJXFLM-JLHYYAGUSA-N 330.225 4.956 30 50 EJEA C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 11844076 SCFYAHSTHQKXNT-UHFFFAOYSA-N 328.456 4.673 30 50 EJEA C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O 38342865 SWPKMTGYQGHLJS-RNVIBTMRSA-N 338.403 4.682 30 50 EJEA biogenic,in-vitro N#Cc1cccc(NC(=O)N(C2CC2)[C@H]2CCCc3ccccc32)c1 170621518 XNPGPIJDVLWXEO-FQEVSTJZSA-N 331.419 4.632 30 50 EJEA Cc1ccc([C@H](O)c2ccccn2)cc1N=C(O)C[C@H](C)C(C)C 328591542 YZZMVEPKZCCJKW-YWZLYKJASA-N 326.440 4.742 30 50 EJEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Br)cc2)cc1 16183015 POGTYROFKBBKPT-VAWYXSNFSA-N 346.224 4.656 30 50 EJEA CC1(C)OB(c2cc3cccc4ccc5cccc2c5c43)OC1(C)C 201620189 REWLNMNYLWTBFD-UHFFFAOYSA-N 328.220 4.883 30 50 EJEA Cc1cc2c(cc1C)N[C@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 1065096 ABWYEMQVFYCFOO-OAQYLSRUSA-N 347.462 4.920 30 50 EJEA CC1(C)OB(c2ccc3c4c(cccc24)-c2ccccc2-3)OC1(C)C 169975077 GECBKKNKRQJNCX-UHFFFAOYSA-N 328.220 4.786 30 50 EJEA in-vitro COc1ccc(N/C=C\C(=O)c2ccc3ccccc3c2)cc1OC 4706676 RGCPBWYVNWXCKP-QXMHVHEDSA-N 333.387 4.666 30 50 EJEA N#C[C@@H]1CCC[C@@H](Nc2ccc(NC(=O)N3CCCCCC3)cc2)C1 185744302 JNYNDRYXMJXKTR-VQIMIIECSA-N 340.471 4.589 30 50 EJEA CCOC1=CC(=C2C=CC(=O)C=C2)C=C(OCC)c2c(C)oc(C)c21 334156961 KIZDKAWAHXKSCQ-UHFFFAOYSA-N 338.403 4.657 30 50 EJEA Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1 7761 ILAYIAGXTHKHNT-UHFFFAOYSA-N 329.407 4.761 30 50 EJEA aggregator,investigational O=C1c2ccccc2N[C@@H](c2ccc(-c3cccc(Cl)c3)o2)N1O 374661 SJAKAIYFDMPRAR-QGZVFWFLSA-N 340.766 4.556 30 50 EJEA aggregator C=C(Cl)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1 1164543 KVVLDHVUDVTLBH-UHFFFAOYSA-N 342.778 4.600 30 50 EJEA CNc1nc(SCc2ccc(C)cc2)nc(-c2ccccc2)c1C#N 4060176 HQGAJCGVOXUONM-UHFFFAOYSA-N 346.459 4.658 30 50 EJEA COc1ccc(/C=C2/CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1 59748 ZYMUNTZVOUBQAI-KPNKYRRCSA-N 334.415 4.924 30 50 EJEA biogenic CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257358532 UZROOFLUFHWOJQ-GGGZUALOSA-N 332.459 4.672 30 50 EJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccccc1C 225508636 GOXFOZHETZOCLE-IFMALSPDSA-N 348.442 4.623 30 50 EJEA CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 2169917 MJMJERJFCHYXEM-UHFFFAOYSA-N 339.888 4.742 30 50 EJEA aggregator,in-vitro C=CCOc1cccc(C(=O)N[C@H](c2ccccc2)C2CCCC2)c1 2876122 HGSFXMUCPMNWST-OAQYLSRUSA-N 335.447 4.913 30 50 EJEA N#Cc1ncc(C(F)(F)F)cc1SCc1ccc(Cl)cc1 3047566 VFNPRQLWVYZFBK-UHFFFAOYSA-N 328.746 4.918 30 50 EJEA CCCCC[C@@H](O)/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1 3874780 YBHMPNRDOVPQIN-ABDJAZHISA-N 336.472 4.569 30 50 EJEA in-vitro C/C(=N\N1CCN(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 5034155 MYPFLRVBQBEEGH-KGENOOAVSA-N 348.277 4.540 30 50 EJEA COc1cccc(/C=N/c2ccc(Br)cc2Cl)c1O 3091504 SPKVCLZSFVKIDP-CAOOACKPSA-N 340.604 4.567 30 50 EJEA N#C[C@@H]1CCC[C@@H](Nc2cccc(CSC3CCOCC3)c2)C1 252484689 GERIGUURLPMMHN-NVXWUHKLSA-N 330.497 4.593 30 50 EJEA Cc1nsc(C)c1C(=O)Nc1sc2c(c1C#N)[C@@H](C)[C@@H](C)CC2 331814654 YDCXDUAFRYTKCU-IUCAKERBSA-N 345.493 4.631 30 50 EJEA C=C(Cl)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12 317394 JJMJMQZJTSMMQT-UHFFFAOYSA-N 326.779 4.900 30 50 EJEA Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc2ccccc2s1 4491425 IVSQYOFNPGONTE-REZTVBANSA-N 338.219 4.755 30 50 EJEA O=C1c2ccccc2N[C@H](c2ccc(-c3cccc(Cl)c3)o2)N1O 374659 SJAKAIYFDMPRAR-KRWDZBQOSA-N 340.766 4.556 30 50 EJEA aggregator CCCc1cc(NCc2ccccc2)n2c(nc3ccccc32)c1C#N 409566 CGLKTMFNCIVCET-UHFFFAOYSA-N 340.430 4.924 30 50 EJEA CCCCCCCC(=O)N[C@@H](NC(C)(C)C)C(Cl)(Cl)Cl 97976980 QMFBDNMCVBKPLS-LBPRGKRZSA-N 345.742 4.548 30 50 EJEA CON=C1C[C@H](C)Cc2nnc(-c3ccc(-c4ccccc4)cc3)cc21 245239955 ICICCNLECZQTRT-OAHLLOKOSA-N 343.430 4.743 30 50 EJEA FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 95681723 ROVMKEZVKFJNBD-UHFFFAOYSA-N 338.038 4.652 30 50 EJEA in-vitro C[C@H]1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2C#N)C1 13326344 BGTPKRYYEQTWSB-VIFPVBQESA-N 348.830 4.789 30 50 EJEA CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO 725433052 UQZGIPIXMWOKEC-ZBTAVZRMSA-N 342.520 4.530 30 50 EJEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1NCCc1ccccc1 1775976192 PHZQJYITXQUXGP-MSOLQXFVSA-N 347.393 4.611 30 50 EJEA C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)O)c1O 13382983 CZXWOKHVLNYAHI-LSDHHAIUSA-N 330.424 4.765 30 50 EJEA biogenic N#Cc1c(NC(=O)CCc2ccc(F)cc2)sc2c1CCCCC2 20607764 ZVELORXPYZQKPM-UHFFFAOYSA-N 342.439 4.599 30 50 EJEA CCCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO 64858891 HTJSZHKGNMXZJN-KEENPFPQSA-N 327.553 4.704 30 50 EJEA in-vitro CCOc1ccc(C(=O)/C=C/c2cccc(Br)c2)cc1 5073292 RNBTZCMKABTPIL-IZZDOVSWSA-N 331.209 4.744 30 50 EJEA O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)n1c(nc3ccccc31)N2 222681 JPPVLLNZJXLHGA-IBGZPJMESA-N 349.821 4.712 30 50 EJEA CCCc1cc(N2CCCCCC2)n2c(nc3ccccc32)c1C#N 390100 KCNPCNMUGAIOSR-UHFFFAOYSA-N 332.451 4.692 30 50 EJEA C=C(C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@@H](O)c1ccc(C)cc1 4088199 WNLJAJJUYGFZIA-JOCLIGHLSA-N 330.468 4.589 30 50 EJEA N#CC1(c2ccccc2)CCN(Cc2cc(C3CCCCC3)no2)CC1 1506420517 HEIBWIFNGCBIKU-UHFFFAOYSA-N 349.478 4.780 30 50 EJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1cccnc1 140390 OSVIRSVXLXUPGO-FQEVSTJZSA-N 341.414 4.503 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 257359286 ZJTSNYHPKIGSEQ-YDTNQSOFSA-N 328.496 4.970 30 50 EJEA COc1ccccc1/C=C1\CCC/C(=C\c2ccccc2OC)C1=O 4692957 LFFCQFHMMDURLU-JSAVKQRWSA-N 334.415 4.924 30 50 EJEA O=C1C(c2ccccc2)=C(Nc2ccc3c(c2)OCO3)c2ccccc21 2543395 NHAYMIDBMWXLHV-UHFFFAOYSA-N 341.366 4.592 30 50 EJEA C=C(C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)[C@H](O)c1ccc(C)cc1 4088201 WNLJAJJUYGFZIA-LDTOTXGLSA-N 330.468 4.589 30 50 EJEA O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 5068898 LNRWVRSKPSBSSA-FQEVSTJZSA-N 326.399 4.799 30 50 EJEA CCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 101134090 IDSKGQXKEMHBCK-MSOLQXFVSA-N 339.520 4.915 30 50 EJEA CC(C)[C@@H](C(=O)Nc1cnc2c(F)cccc2c1)c1ccc(C#N)cc1 1875328725 JXRHNQUQVNCSLE-LJQANCHMSA-N 347.393 4.624 30 50 EJEA Cc1ccc(NC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)cc1 441389 XPBSDDXZBNXAFV-UHFFFAOYSA-N 339.822 4.660 30 50 EJEA CC1(C)Cc2ccccc2/C(=N/c2nc(-c3ccccc3)cs2)N1 1307136 FSIBYYOWPARQKB-UHFFFAOYSA-N 333.460 4.813 30 50 EJEA C/N=C(/S)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Cl)cc1 13468854 VFFOKZZMLPKPMY-QGZVFWFLSA-N 343.883 4.715 30 50 EJEA CC1=CC(C)(C)N2C(=O)/C(=C\C(=O)c3cccs3)c3cccc1c32 1848442454 RCTMQRDFXQINMP-GDNBJRDFSA-N 335.428 4.557 30 50 EJEA CC(C)(CCc1ccccc1)/N=C(/O)CSc1ccccc1O 328591047 OCHZUACWTPLCHS-UHFFFAOYSA-N 329.465 4.852 30 50 EJEA CCc1ccc(NC(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)cc1 479686465 GEWVCUQJQDAUHY-VQTJNVASSA-N 333.435 4.553 30 50 EJEA Cc1cc([C@@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)no1 216124034 FXCTXJIOBNLEIK-FQEVSTJZSA-N 347.418 4.842 30 50 EJEA Cc1cc(C)c(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1C 5063548 IERAPMTWYUAHRD-UHFFFAOYSA-N 338.476 4.779 30 50 EJEA Cc1ccc(CC(O)=Nc2nn(C3CCCCC3)cc2C)cc1O 329759468 OXTLTWYWFICGQB-UHFFFAOYSA-N 327.428 4.541 30 50 EJEA O=C1/C(=C\c2cncs2)Cc2c(OCc3ccccc3)cccc21 1875263079 MTXPMBUXDCTYNN-DHDCSXOGSA-N 333.412 4.545 30 50 EJEA C[C@@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C=O)CC[C@H]12)OCCO3 257346565 SHBDEYQGGFCLQI-LDIYZUBKSA-N 344.495 4.507 30 50 EJEA Cc1cc(C)c(C(=O)/C(=C/c2ccccc2F)c2ccccc2)c(=O)[nH]1 4953414 XRYYNFUMSUAUTB-QGOAFFKASA-N 347.389 4.554 30 50 EJEA C=CCC1(O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 13517332 LLVHGGXMXPNCGC-MCEIDBOGSA-N 335.491 4.994 30 50 EJEA CC[C@H](Oc1ccccc1)/C(O)=N/c1cc(Cl)c(OC)cc1OC 472074 YWPUUAPDERPGDH-HNNXBMFYSA-N 349.814 4.803 30 50 EJEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1 447422 IGIUFNRRFSPTOS-UHFFFAOYSA-N 327.383 4.557 30 50 EJEA aggregator CSc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C#N 3104718 WUFNGZLRNWEDMN-UHFFFAOYSA-N 336.338 4.551 30 50 EJEA Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(Cl)c1 1387623 HLTYMHSLJJABNT-UHFFFAOYSA-N 325.824 4.763 30 50 EJEA COc1ccc(C(=O)/C=C(\C)Nc2cccc(C(F)(F)F)c2)cc1 5090774 AUBFOXTXSGQEBV-ZRDIBKRKSA-N 335.325 4.913 30 50 EJEA CC(C)[C@H]1CCCCN1C(=O)Nc1cccc(C#Cc2ccccn2)c1 170600058 XYXCUHCPGLKTRH-OAQYLSRUSA-N 347.462 4.524 30 50 EJEA N#CCc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 37226 FFCQDMDQTXQJTK-UHFFFAOYSA-N 326.399 4.523 30 50 EJEA N#Cc1ccccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2141299 HPDBDGPJEFLCJT-UHFFFAOYSA-N 339.704 4.874 30 50 EJEA C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)[C@@]3(CO)CC(=C)C[C@H]3[C@]21C 38275310 UEDSBLWZEYKZTI-APNJQVRGSA-N 330.512 4.929 30 50 EJEA C=CCn1c(O)c2c(-c3ccc(C)c(C)c3)csc2nc1=S 239309696 HTRRSCCHVVHJJV-UHFFFAOYSA-N 328.462 5.003 30 50 EJEA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(S)c2C#N)cc1 63848 UPMIIGUVRVOKOS-UHFFFAOYSA-N 332.428 4.893 30 50 EJEA N#CCC[C@@](C#N)(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl 3133346 LMSIWMHGLSBNSJ-MRXNPFEDSA-N 349.743 4.867 30 50 EJEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 95671231 LENGESQCMOBFEV-UHFFFAOYSA-N 336.503 4.624 30 50 EJEA O=C1/C(=C\c2ccc(Cl)cc2Cl)C[C@@H](C(=O)O)c2ccccc21 328593107 AZJMWGAVVCOYJB-OCOPJHETSA-N 347.197 4.832 30 50 EJEA O=C1/C(=N\O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1 25763644 KTYRRPGIAHUNMG-INZAYJCZSA-N 339.394 4.794 30 50 EJEA CCCCCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 100542201 UWHPEAYGJKXTLI-UHFFFAOYSA-N 335.451 4.864 30 50 EJEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(Cl)cc3)CC2)CC1 4980868 STSIEDVNACLJME-GOSISDBHSA-N 330.903 4.765 30 50 EJEA CCCCc1ccc(N/C(S)=N\Cc2ccc(OC)cc2)cc1 13497435 HBXJKSNXKQQQEV-UHFFFAOYSA-N 328.481 4.936 30 50 EJEA Cc1ccc(-c2nc(C#N)c(SCc3ccccc3C#N)o2)cc1 170623818 CFFXQBPPHISHDQ-UHFFFAOYSA-N 331.400 4.686 30 50 EJEA CN(C(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 4868807 CRULGHDNCSSEDZ-UHFFFAOYSA-N 344.439 4.986 30 50 EJEA C=C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 39423332 BXJGLPROAVAGKO-QFIPXVFZSA-N 330.427 4.542 30 50 EJEA CC(=O)c1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 135283 KIQRQMAMHARPSV-UHFFFAOYSA-N 340.386 4.614 30 50 EJEA C=CCSC1=N/C(=C\c2cccc(OC3CCCC3)c2)C(=O)S1 4845060 LMKMCJGHCKNERH-VBKFSLOCSA-N 345.489 4.898 30 50 EJEA Cc1cc2c(cc1C)N[C@@H](c1ccncc1)C1=C(CC(C)(C)CC1=O)N2 1065099 ABWYEMQVFYCFOO-NRFANRHFSA-N 347.462 4.920 30 50 EJEA CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)[N+](C)(C)C 106530212 QWCOHPHEFYGTLD-LEWJYISDSA-N 344.604 4.896 30 50 EJEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCc3ccccc3C2)c1 205661 WZXSWQQAYCJHGL-UHFFFAOYSA-N 334.463 4.723 30 50 EJEA O=[N+]([O-])c1cccc(/N=C/c2ccccc2OCc2ccccc2)c1 65591 XERNQURZCIOTMJ-KGENOOAVSA-N 332.359 4.924 30 50 EJEA N#Cc1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCC2 5063344 ZPUVLHOLTPUSNZ-UHFFFAOYSA-N 340.492 4.653 30 50 EJEA CCOc1ccc(/C=C/c2nc3c(s2)CCC[C@@H]3/C(O)=N/C)cc1 328589717 CXDVIJWIXBUIHZ-RZXPCSSPSA-N 342.464 4.718 30 50 EJEA COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 210469 GIDGOTRHCNXXKW-NRFANRHFSA-N 348.446 4.917 30 50 EJEA biogenic CCCCc1ccc(N/C(S)=N\Cc2ccccc2OC)cc1 13497627 SQCFJCNVJDMZSN-UHFFFAOYSA-N 328.481 4.936 30 50 EJEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3C)S2)cc1Cl 15016531 FXGPBYCWYZDSAD-SXGWCWSVSA-N 342.851 4.848 30 50 EJEA O=C1c2ccccc2C(=O)C1C(=Nc1ccc(F)cc1)c1ccccc1 245239957 IENDWHCBHFUQEK-UHFFFAOYSA-N 343.357 4.642 30 50 EJEA C#CCN(Cc1ccco1)Cc1nc(-c2ccccc2Cl)oc1C 15066271 CUAGPPJDDVLXTO-UHFFFAOYSA-N 340.810 4.532 30 50 EJEA CCCCn1ccnc1-c1cccc(NCc2cc(C#N)cs2)c1 152259569 YHZLBSJBJKFCBB-UHFFFAOYSA-N 336.464 4.895 30 50 EJEA N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1 5078067 NBUWXSXJDPIEQS-UHFFFAOYSA-N 346.411 4.611 30 50 EJEA CC(C)(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 20617342 DELDZCQTBKUTOE-CABCVRRESA-N 348.372 4.713 30 50 EJEA O=C1CCCC2=C1[C@H](c1ccccc1)c1c(ccc3ncccc13)N2 4758800 HSVZGZCFJZRECJ-HXUWFJFHSA-N 326.399 4.799 30 50 EJEA CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1 19608504 IPLDTQPOWOARIL-UHFFFAOYSA-N 325.481 4.875 30 50 EJEA CC(O)=Nc1c[nH]c(C)c1/C(O)=N/C1CC(c2cccc(Cl)c2)C1 328588656 UIGBLTGIMDHLLP-UHFFFAOYSA-N 345.830 4.835 30 50 EJEA CCCc1cc(N2C[C@H](C)C[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 409558 KXPXSOMNNSWCML-HZPDHXFCSA-N 346.478 4.794 30 50 EJEA Cc1cc(C(=O)O)ccc1N/C=C\C(=O)c1ccc(C(C)(C)C)cc1 1776111421 VZEBRKQQXQUJCW-QXMHVHEDSA-N 337.419 4.799 30 50 EJEA CN(C)c1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1 1710172 KZEORMYXLDOYGK-HZHRSRAPSA-N 325.415 4.605 30 50 EJEA C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 5494475 NPXZJXKJCUAUBN-KGENOOAVSA-N 348.277 4.540 30 50 EJEA CCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1 238809284 OOACYHPBBJELLX-UAPYVXQJSA-N 347.458 5.851 30 50 EJEA in-vitro COc1ccc2c(c1)CC/C(=C\c1ccc(Br)cc1)C2=O 4472578 KDXPBXKMTJKZLE-GXDHUFHOSA-N 343.220 4.670 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257359315 ZNWOYQVXPIEQRC-ONGWFTMNSA-N 330.512 4.763 30 50 EJEA Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccc(F)cc1 2544947 AVWFFYGGMYSTIK-UHFFFAOYSA-N 328.346 4.643 30 50 EJEA C=CCn1c2ccc(Br)cc2c2nc3ccccc3nc21 191755 ZQDIGWQCHURWGR-UHFFFAOYSA-N 338.208 4.686 30 50 EJEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2Cl)c(C#N)c1N 2883540 FIMUKSGOSIJUDK-UHFFFAOYSA-N 329.790 5.000 30 50 EJEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cccc(-c2ccc(O)cc2)c1 1506428148 NLABJZIWDOSCGV-OXQOHEQNSA-N 333.431 4.795 30 50 EJEA C=C1C[C@H]2[C@@H](CC[C@@]3(C)[C@H](OC(C)=O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 254458076 PNUPHAWFSSBOAI-VHCUVLFBSA-N 342.479 4.616 30 50 EJEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@@H]4C=C(O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346331 YJSXWOYIDNPTIW-UKJJSRPSSA-N 344.495 4.808 30 50 EJEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 6827705 ZJIJAJXFLBMLCK-UHFFFAOYSA-N 338.038 4.652 30 50 EJEA world C=CCc1ccc(OCCOc2ccccc2OC(C)C)c(OC)c1 2983966 CFUYRADLLHHLPO-UHFFFAOYSA-N 342.435 4.669 30 50 EJEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(F)cc2)S1 15016534 FOWQPOMJOBAWOT-DHDCSXOGSA-N 346.814 4.679 30 50 EJEA O=C(/C=C\c1ccccc1)c1cncc(C(=O)/C=C/c2ccccc2)c1 25692218 QYNXGJWHULMPBU-HEEUSZRZSA-N 339.394 4.874 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 256462715 UZROOFLUFHWOJQ-PAQWLQJESA-N 332.459 4.672 30 50 EJEA Cc1nc(-c2ccccc2)nc(N/N=C/c2cccc(Cl)c2)c1C 4947145 SIZAZBYFXOKHQX-CIAFOILYSA-N 336.826 4.860 30 50 EJEA O=C(/C=C(\Nc1ccccc1)C(=O)c1cccs1)c1cccs1 23633884 WSPIHFDVMNMLQI-OWBHPGMISA-N 339.441 4.871 30 50 EJEA CN(C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 71770196 FOHROIQXEIGZAS-JVTHYKSUSA-N 329.528 4.839 30 50 EJEA CCc1c(OC)ccc(/C=C2/Sc3ccccc3C2=O)c1OC 315367 RWXZZWYLKBUKRX-GZTJUZNOSA-N 326.417 4.596 30 50 EJEA COc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 1296472 MHTFXBSJIFVYSG-NRFANRHFSA-N 348.446 4.917 30 50 EJEA CCOCc1c(C)cc(C)c(/C=N/Nc2ccc([N+](=O)[O-])cc2)c1C 4419199 UBFDQMPBYKIRRK-RGVLZGJSSA-N 341.411 4.503 30 50 EJEA CC(C)(C)c1csc(N/N=C/c2ccc(Br)cc2)n1 5068228 GFDBVGJXIHHETK-LZYBPNLTSA-N 338.274 4.649 30 50 EJEA CC(C)c1ccc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc1 12382920 RAVKBAUXCHBRHE-JCMHNJIXSA-N 341.886 4.620 30 50 EJEA O=C(Cc1cccs1)Nc1cccc(/C=C/C(=O)c2ccccc2)c1 4030612 IGSYBHVZLIKJQK-VAWYXSNFSA-N 347.439 4.825 30 50 EJEA C/C(=N\OCc1nnc(-c2ccccc2)s1)c1cc2ccccc2o1 185072411 XXOUOWMZDBWCCY-LPYMAVHISA-N 349.415 4.892 30 50 EJEA O=C(/C(=C/c1ccc(O)cc1)c1nc2ccccc2[nH]1)c1ccccc1 3998285 SWSHNAWSMZANNC-JXAWBTAJSA-N 340.382 4.692 30 50 EJEA O=C1O[C@@H](C/C(=N/Nc2ccccc2)c2ccccc2)c2ccccc21 390834848 HZWYPNBWFSCAAH-YWDBVWQESA-N 342.398 4.805 30 50 EJEA N#Cc1c2c(c(NC3CCCCC3)n3c1nc1ccccc13)CCCC2 520957 NPHJGIXXWBYPGT-UHFFFAOYSA-N 344.462 4.983 30 50 EJEA C=C(C)CSc1nc(CC)nc2sc3c(c12)CC(C)(C)OC3 550053 PYEOGIQUKAUIRJ-UHFFFAOYSA-N 334.510 4.773 30 50 EJEA C=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1 1571397 ZKANZKIDVGLYTH-UHFFFAOYSA-N 330.560 4.772 30 50 EJEA CCOc1ccc(-c2nc(C#N)c(NCc3ccc(C)cc3)o2)cc1 467331 RXGMFVTWINBUBK-UHFFFAOYSA-N 333.391 4.533 30 50 EJEA C/C(=N\O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 4532104 QRBQTBMHAOMKGV-PZCCWUKDSA-N 331.500 4.776 30 50 EJEA C[C@H](/N=C(/S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 13497630 OMQVHWFEZXQLEN-UYIIGHAYSA-N 328.525 4.667 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(OC(F)(F)F)cc1)C2 100261705 CISBUHCITCYFGI-YVEFUNNKSA-N 339.357 4.906 30 50 EJEA C=CCn1c(-c2ccc(OC)cc2)cs/c1=N/c1ccc(C)cc1 109463820 ILOUPJVQWYHMHV-QZQOTICOSA-N 336.460 4.952 30 50 EJEA COc1ccc2ccccc2c1/C=N/Nc1ccc(C(F)(F)F)cn1 4181479 DPYIEHCDLNAACN-FOKLQQMPSA-N 345.324 4.708 30 50 EJEA CC[C@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 4655914 JVXPVMVIJAAOBZ-LBPRGKRZSA-N 340.806 4.980 30 50 EJEA COc1cnc(N=C(O)C2c3ccccc3Oc3ccccc32)s1 328589869 ITVTWAHMVSCGQS-UHFFFAOYSA-N 338.388 4.678 30 50 EJEA C=C(C)[C@H]1CC=C(CN2CCN(C/C=C/c3ccccc3)CC2)CC1 22586745 PLOVIPQADIIILX-CJHOVAGGSA-N 336.523 4.620 30 50 EJEA CC1=CC(C)(C)N2C(=O)/C(=C/C(=O)c3cccs3)c3cc(C)cc1c32 1740816483 HYZNJVBMSBOPKA-MHWRWJLKSA-N 349.455 4.865 30 50 EJEA CC(=O)c1sc(N/N=C(\C)c2ccc(Cl)c(Cl)c2)nc1C 4697120 YKCOEOKQTZCLOV-CNHKJKLMSA-N 342.251 4.797 30 50 EJEA CCOc1ccc(N/C(S)=N\C23CC4CC(CC(C4)C2)C3)cc1 4994033 DVHJONKWFPAZSA-UHFFFAOYSA-N 330.497 4.752 30 50 EJEA N#C[C@H](c1ccccc1)c1ccc(Sc2ccc(Cl)cc2)nn1 1400168 OJEQMJHSCVGYTR-MRXNPFEDSA-N 337.835 4.937 30 50 EJEA C=C(C)COc1cccc(C(=O)N[C@@H](CC(C)C)c2cccnc2)c1 55053664 CZWAZYHSENGSDW-FQEVSTJZSA-N 338.451 4.554 30 50 EJEA N#Cc1cnn2c1N[C@H](c1ccc3ccccc3c1)C[C@@H]2C(F)(F)F 2747945 KTMODFAARXPDQS-JKSUJKDBSA-N 342.324 4.568 30 50 EJEA O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1ccccc1Cl 13476312 JBTYOVJZMOBXIN-NTEUORMPSA-N 349.242 4.885 30 50 EJEA C=CCSc1nc2sc3c(c2c(=O)n1CC(=C)C)CCCCC3 2895494 UQLXPDNKPKTCTP-UHFFFAOYSA-N 346.521 4.581 30 50 EJEA Cc1cccc(Cl)c1N=C(O)N1CCC(c2nccs2)CC1 328594579 VRKACEHXICSSAL-UHFFFAOYSA-N 335.860 4.530 30 50 EJEA COc1ccc(C(=O)/C=C(\C)Nc2cccc(Br)c2)cc1 4819132 ZEAHLZVXQBWJAH-ZRDIBKRKSA-N 346.224 4.656 30 50 EJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC/C(=N/O)[C@@]4(C)CC[C@H]32)C1 253499677 MAIMKJVHBJVMBS-HPTGXAGOSA-N 347.499 4.791 30 50 EJEA biogenic O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2cccc(Cl)c2)c1 5713970 JUDOWYFUDYCLCE-QGMBQPNBSA-N 326.686 4.600 30 50 EJEA Cc1nc(CN[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)oc1C 328587207 HMGKDIBAMYUAFB-HNNXBMFYSA-N 331.419 4.681 30 50 EJEA CCCCCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1 44137000 ZSDURCFSQJERPJ-UHFFFAOYSA-N 329.346 4.788 30 50 EJEA COc1ccc(OC)c(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1 1776110934 XJSFBDSPNCPPJB-OUKQBFOZSA-N 339.435 4.810 30 50 EJEA CC(C)c1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 2700088 JBDLCESJJQMSJI-XDHOZWIPSA-N 328.485 4.994 30 50 EJEA CCOc1cc(C#N)cc(Br)c1OCc1ccccc1C 4807876 WVJDAMZUXAAICX-UHFFFAOYSA-N 346.224 4.607 30 50 EJEA O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1 206068226 IAJOMYABKVAZCN-AATRIKPKSA-N 328.293 4.545 30 50 EJEA CC(C)Nc1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N 1393431 NXOIEIFVSLYUNR-UHFFFAOYSA-N 349.825 4.551 30 50 EJEA N#Cc1nc(/C=C/c2ccccc2)oc1NCc1ccccc1Cl 4186469 DFXTVGDDIJIZGV-ZHACJKMWSA-N 335.794 4.982 30 50 EJEA CCCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 100004060 HSMVPDGQOIQYSR-KGENOOAVSA-N 345.752 4.560 30 50 EJEA in-vitro CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257359375 ZWROBJVXVCFTAR-LRHPIFBUSA-N 333.516 4.856 30 50 EJEA O=C1CC(c2ccccc2)CC(=O)C1=CNc1cccc2ccccc12 446865 YIVHZJRDQSYOFT-UHFFFAOYSA-N 341.410 4.851 30 50 EJEA Cc1ccc(CCSc2ccccc2)c[n+]1CC(=O)c1ccccc1 5101345 UGCWGZSEQXZXMR-UHFFFAOYSA-N 348.491 4.500 30 50 EJEA C=CC[C@]1(O)[C@@H](C)[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239338948 LLVHGGXMXPNCGC-XZAVUURCSA-N 335.491 4.994 30 50 EJEA CCC[C@H]1CCc2nc(N=C(O)c3ncoc3C3CC3)sc2C1 328783607 GNCLYWJSIZMLPL-JTQLQIEISA-N 331.441 4.550 30 50 EJEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccccc1F 382253 NQQNOOOGRAYKKW-UHFFFAOYSA-N 345.373 4.696 30 50 EJEA COc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 1296470 MHTFXBSJIFVYSG-OAQYLSRUSA-N 348.446 4.917 30 50 EJEA CCN(CC)C(=O)c1ccc(-c2nc3ccccc3c(C)c2C#N)cc1 1239888908 PLDRVBDDQHOJKK-UHFFFAOYSA-N 343.430 4.564 30 50 EJEA CCCc1cc(N2C[C@@H](C)C[C@@H](C)C2)n2c(nc3ccccc32)c1C#N 18082659 KXPXSOMNNSWCML-IYBDPMFKSA-N 346.478 4.794 30 50 EJEA O=C1/C(=C/Nc2cccc(Br)c2)Sc2ccccc21 100057779 RFWWNHAULHNCKI-ZROIWOOFSA-N 332.222 4.691 30 50 EJEA C=CCOc1ccccc1[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]21 229884685 WCIRIGFPEWGCHY-WHSLLNHNSA-N 347.414 4.776 30 50 EJEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 254846259 UWBICEKKOYXZRG-NDDOAYCYSA-N 342.479 4.594 30 50 EJEA CCCCc1nc(NC(C)=O)c(C#N)c(-c2ccccc2)c1CCC 2271902 TZFPKZITYNVVPU-UHFFFAOYSA-N 335.451 4.874 30 50 EJEA CCc1ccc(/C(C)=N/Nc2cc(-c3ccccc3)nc(C)n2)cc1 4595549 JVFQEGCSJSUPJC-BUVRLJJBSA-N 330.435 4.851 30 50 EJEA Cc1ccc2c(c1)N[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 5218501 ADXGKBPDKFJOLL-HXUWFJFHSA-N 333.435 4.612 30 50 EJEA CC(C)c1nc(C(=O)/C=C/c2cnc(-c3ccncc3)s2)cs1 812242511 RRVACJDEKWBCPS-ONEGZZNKSA-N 341.461 4.681 30 50 EJEA Cc1ccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)cc1 447739 LQZSGLUUMSRGEF-UHFFFAOYSA-N 341.410 4.865 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 256462721 UZROOFLUFHWOJQ-XNTISYABSA-N 332.459 4.672 30 50 EJEA O=C1CCCC2=C1[C@H](c1ccccc1Cl)n1c(nc3ccccc31)N2 222628 GNCLNZCPZKNDNX-IBGZPJMESA-N 349.821 4.712 30 50 EJEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1 6492570 QWYHAVMXWJFXFA-ZHACJKMWSA-N 334.188 4.787 30 50 EJEA Cc1cc(F)ccc1[C@@H]1CCCN1c1cc(C)c([N+](=O)[O-])c(C#N)c1 2325759439 XAORKPDSWFMPBL-SFHVURJKSA-N 339.370 4.564 30 50 EJEA COc1ccc(C(=NCc2ccccc2)c2ccc(OC)cc2)cc1 501249 IZZONQFQTGCWNC-UHFFFAOYSA-N 331.415 4.741 30 50 EJEA O=C1C(=Cc2cccc(Oc3ccccc3)c2)C(=O)c2ccccc21 2549895 NWVWFOXMCIXCAZ-UHFFFAOYSA-N 326.351 4.942 30 50 EJEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1C[C@H](C)[C@H]1C 887687930 XTALZIYTNOXKLK-LSDHHAIUSA-N 335.407 4.531 30 50 EJEA FC(F)(F)c1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 1254387 UAQXKCYELPNUHJ-KEBDBYFISA-N 348.353 4.509 30 50 EJEA O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(C(F)(F)F)c1 4838765 GKBPRLHJNVMRIT-GXDHUFHOSA-N 348.349 4.597 30 50 EJEA Cc1sc(NC(=O)c2cc(Cl)ccc2Cl)c(C#N)c1C 433652 XFMLHKWNOKETBI-UHFFFAOYSA-N 325.220 4.796 30 50 EJEA CCc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 1849625 QZCYIIDYNRFSGD-UHFFFAOYSA-N 326.403 4.974 30 50 EJEA O=C(/C=C/c1ccccc1)c1ccc(OC(=O)c2cccs2)cc1 4118214 TZIUNXZEHSPLNS-MDWZMJQESA-N 334.396 4.863 30 50 EJEA COc1cc(/C=N/O)cc(Cl)c1OCc1cccc2ccccc12 16195680 QRTXYVLSSIMLJQ-SRZZPIQSSA-N 341.794 4.889 30 50 EJEA CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)CC1 238809349 QKEBUASRTJNJJS-XUTJKUGGSA-N 331.503 7.079 30 50 EJEA COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c1 17746921 ACPAGQZUBQHUPR-ZRDIBKRKSA-N 331.799 4.556 30 50 EJEA C[C@H](C#N)CSc1ccccc1NC(=O)N1CC=CC12CCCC2 952881811 HFWWBJUPMNZMGQ-OAHLLOKOSA-N 341.480 4.655 30 50 EJEA C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 615016 IWCDTAYCRYDIHT-UHFFFAOYSA-N 342.851 4.707 30 50 EJEA Cc1ccc(Cl)cc1N=C(O)[C@H]1CCO[C@@H]1c1cnn(C(C)C)c1 328631872 RLZOFVHDHCKXNG-DOTOQJQBSA-N 347.846 4.792 30 50 EJEA COc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)cc1OC 5008764 ZMBAVLMXVYZISW-BQYQJAHWSA-N 337.202 4.907 30 50 EJEA Cc1cc2c(cc1C)N[C@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 6492260 QCQSHKHYILHMFE-OAQYLSRUSA-N 347.462 4.920 30 50 EJEA C=CCOC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2768579 DEJLMDUCQKSIRK-UHFFFAOYSA-N 327.163 4.508 30 50 EJEA O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc2c(c1)OCCO2 4309794 UOQCBZKMQVBVQM-AATRIKPKSA-N 335.186 4.661 30 50 EJEA COc1ccc(C(=O)/C=C/Nc2ccccc2C(C)C)cc1OC 302361 FMNYBDPTYCFPPE-VAWYXSNFSA-N 325.408 4.636 30 50 EJEA C=CCN(CC=C)C(=O)c1cc(-c2ccccc2)nc2ccccc12 110850 HSOYYNFGMNZNDL-UHFFFAOYSA-N 328.415 4.716 30 50 EJEA N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(-c3ccccc3F)nc12 1402100 XPGXGXOETIQLDL-UHFFFAOYSA-N 348.768 4.727 30 50 EJEA C=CCc1cccc(C(C)C)c1NC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 191481605 VVPBSAZPLBORDX-MJGOQNOKSA-N 342.483 4.618 30 50 EJEA Cc1ccc(C(F)(F)F)cc1NC(=O)N(C)Cc1cccc(C#N)c1 174929436 POUXNMVYYUDHDM-UHFFFAOYSA-N 347.340 4.549 30 50 EJEA Cc1ccc(Sc2oc(-c3ccc(Cl)cc3)nc2C#N)cc1 238924076 QTZFABYVWNJFMO-UHFFFAOYSA-N 326.808 5.326 30 50 EJEA Cc1c(/C(O)=N/[C@H](C)c2nc(C(C)(C)C)cs2)sc2nccn12 328650085 AXKKBOPLWRUVDP-SECBINFHSA-N 348.497 4.524 30 50 EJEA CC1=CC(C)(C)N2C(=O)/C(=C/C(=O)c3ccccc3)c3cc(C)cc1c32 1740816815 VYTVSDPKDDXLKE-XDHOZWIPSA-N 343.426 4.803 30 50 EJEA N#Cc1cccc(Cn2ccc(-c3cccc(-c4cccnc4)c3)n2)c1 19813049 SPJUGQNCOLDQOD-UHFFFAOYSA-N 336.398 4.532 30 50 EJEA C=C(Cl)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2553246 HVQXASDMNZVHBK-UHFFFAOYSA-N 340.806 4.824 30 50 EJEA C=CCc1ccc(OCCCOc2cccc(C)c2C)c(OC)c1 2985840 ZCBDWPBARGBHEQ-UHFFFAOYSA-N 326.436 4.888 30 50 EJEA CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1OC(F)F 6487504 MTSROBVDZIZPSH-UXBLZVDNSA-N 332.346 4.891 30 50 EJEA C[C@@H](NCc1nc2cc(C(F)(F)F)ccc2o1)c1ccc(C#N)cc1 242302316 YRKKKKPOVVHOQV-LLVKDONJSA-N 345.324 4.569 30 50 EJEA C=CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1C 2443517 NYWUBEPCBDMHCV-UHFFFAOYSA-N 346.459 4.604 30 50 EJEA CCOC(=O)c1c(/N=C/c2ccc(OC)cc2)sc2c1CCCC2 3147248 IIHORXXREQSTSV-UDWIEESQSA-N 343.448 4.563 30 50 EJEA COc1ccc(/C=N/c2sccc2C(=O)NC2CCCCC2)cc1 6490612 SXKOEYPTWPNKKB-DEDYPNTBSA-N 342.464 4.570 30 50 EJEA O/C(=N/CCc1nc(C2CCCCC2)cs1)c1cc(C2CC2)on1 329482427 PWUVNXZXZPYEQH-UHFFFAOYSA-N 345.468 4.604 30 50 EJEA C=CCNc1nc(SCc2ccc(Cl)cc2)nc2c1CCCC2 5480612 YLFSAROKYYIZSG-UHFFFAOYSA-N 345.899 4.899 30 50 EJEA FC(F)(F)c1cccc(OC(F)(F)C(F)(F)Br)c1 725331758 PTRJMHVKLNYXGS-UHFFFAOYSA-N 341.020 4.665 30 50 EJEA N#Cc1ccc(C(F)(F)F)cc1N[C@H]1CCc2ccc(F)c(F)c21 2325828449 HROQKCJGQQEOPB-ZDUSSCGKSA-N 338.279 4.955 30 50 EJEA O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2 1440921 RNOYAVJBRJOTFY-FQEVSTJZSA-N 342.398 4.505 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 4119051 FVRSBTGWPRLARO-ZRDIBKRKSA-N 349.342 4.760 30 50 EJEA C=C(C)[C@@H]1CC=C(CN2CCN(c3cccc(Cl)c3)CC2)CC1 4980530 VDEJSFDVGJNPGF-GOSISDBHSA-N 330.903 4.765 30 50 EJEA CCOc1ccccc1/C=C/C(=O)c1cccc(Br)c1 5073036 YIAIJISSDIZHLT-ZHACJKMWSA-N 331.209 4.744 30 50 EJEA Cc1cc(Br)c(C(C)C)c(Br)c1OCC#N 5792815 CRFUQRNPLOOPEE-UHFFFAOYSA-N 347.050 4.546 30 50 EJEA CCN(CC)c1ccc(/N=C/c2ccc3ccccc3[n+]2CC)cc1 3123690 QBNHMOJPNQMWMQ-UHFFFAOYSA-N 332.471 4.744 30 50 EJEA O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccco1 4819757 YMVZXXNGKZKIAR-QPJJXVBHSA-N 343.722 4.997 30 50 EJEA Fc1ccccc1C/N=C(/S)Nc1cccc(C(F)(F)F)c1 8683483 FBXAHPUMLDZSIE-UHFFFAOYSA-N 328.334 4.742 30 50 EJEA CCO/N=C(\CC)C1=C(O)C[C@@H](c2c(C)cc(C)cc2C)CC1=O 13539414 DQFPEYARZIQXRM-JJTVEENBSA-N 329.440 4.673 30 50 EJEA in-vitro COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C 14819151 WBDNTJSRHDSPSR-KPKJPENVSA-N 338.403 4.511 30 50 EJEA biogenic,in-vitro CC(=O)C1=C(C)C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257345619 CRCLPPBJMHAOFC-WKJIWXIGSA-N 330.512 4.905 30 50 EJEA O=C(Cc1cccs1)Nc1cccc(C(=O)/C=C/c2ccccc2)c1 4990014 BRMGLOMOQRJFFD-VAWYXSNFSA-N 347.439 4.825 30 50 EJEA Brc1ccc(C#Cc2ccc(Br)cc2)cc1 2556286 FJQGIJIHOXZMMJ-UHFFFAOYSA-N 336.026 4.611 30 50 EJEA C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)\c1ccco1 4977352 NKIAYMJSGXFKKS-JCMHNJIXSA-N 340.386 4.850 30 50 EJEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1ccc(-c2ccccc2)cc1 9329947 XWLWFGPRTNIOLL-DEDYPNTBSA-N 346.415 4.750 30 50 EJEA CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O 199107019 YYBOLPLTQDKXPM-UHFFFAOYSA-N 348.427 4.729 30 50 EJEA investigational N#Cc1cnn2c1N[C@H](c1ccc3ccccc3c1)C[C@H]2C(F)(F)F 2747943 KTMODFAARXPDQS-HOTGVXAUSA-N 342.324 4.568 30 50 EJEA C=CCOc1nc(-c2ccc(Br)cc2)nc2ccccc12 2934175 AHFHPEGZTSYMQY-UHFFFAOYSA-N 341.208 4.624 30 50 EJEA Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccnc3)cc2)c1 4797674 NCBNDSKEBCKKKW-KPKJPENVSA-N 342.398 4.538 30 50 EJEA aggregator Cc1ccc(C/N=C(/S)Nc2ccc(OC(F)F)cc2C)cc1 8682697 YQYMVBJJSSKANT-UHFFFAOYSA-N 336.407 4.803 30 50 EJEA Cc1cccc(O[C@@H]2CCCC[C@@H]2/N=C(/O)[C@@H]2CCC(=O)[C@@H](C)C2)c1 328964098 RNWVWHMBTGSZGG-WBQJQJEBSA-N 343.467 4.647 30 50 EJEA N#Cc1ccccc1NC(=O)CC1c2ccccc2Oc2ccccc21 51049 CJGDBCUPDVJWOB-UHFFFAOYSA-N 340.382 4.825 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(C(F)(F)F)c1 5948753 SMVZHISYSBSXRO-ZVBGSRNCSA-N 348.284 4.541 30 50 EJEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)c1 5981731 XXPUHZCGJTUYQV-DJKKODMXSA-N 346.818 4.591 30 50 EJEA C=CCNc1nc(SCc2ccccc2Cl)nc2c1CCCC2 5480613 XERHIRVFEKBBJP-UHFFFAOYSA-N 345.899 4.899 30 50 EJEA CCC[C@@H]1CCc2nc(N=C(O)c3ncoc3C3CC3)sc2C1 328783608 GNCLYWJSIZMLPL-SNVBAGLBSA-N 331.441 4.550 30 50 EJEA Cc1ccc(CCNc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 4625965 PADKDKWLERRPPX-UHFFFAOYSA-N 340.430 4.631 30 50 EJEA CC#CC[C@H](C)C/C=C\[C@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O 306147011 RKYUSKYNAZGMHK-WQJKHQBHSA-N 344.495 4.571 30 50 EJEA CCCCCCCCCCCCS(=O)(=O)c1ccc(N)cc1 2173188 QQSLVXAXJVWWQF-UHFFFAOYSA-N 325.518 4.963 30 50 EJEA C[C@@H]1CCc2c(sc(NC(=O)c3c(F)cccc3Cl)c2C#N)C1 13326342 BGTPKRYYEQTWSB-SECBINFHSA-N 348.830 4.789 30 50 EJEA CC(Nc1cc(Cl)cc(Cl)c1)=C1C(=O)c2ccccc2C1=O 2582188 VHWZFVODYJXXMX-UHFFFAOYSA-N 332.186 4.759 30 50 EJEA C=CCOc1ccc(/C=C/C(=O)c2ccc(OCC)cc2)cc1OC 5068436 HXEFJZVIXSMEFZ-WUXMJOGZSA-N 338.403 4.555 30 50 EJEA C(=N/N1CCN(c2ccccc2)CC1)\c1ccc(-c2ccccc2)cc1 2702913 MKUKMYUEAOFMIZ-LYBHJNIJSA-N 341.458 4.510 30 50 EJEA N#Cc1c2c(c(N3CCCCCC3)n3c1nc1ccccc13)CCCC2 4135824 KYSPWIHJJPEGAL-UHFFFAOYSA-N 344.462 4.618 30 50 EJEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(F)cc1 4997279 RZKYUVJGAUFHJN-PKNBQFBNSA-N 337.306 4.890 30 50 EJEA CCCCCCCCCCCCn1nnc(Cc2ccccn2)n1 101174652 QVGPYGUJOMYLDR-UHFFFAOYSA-N 329.492 4.580 30 50 EJEA CCCC/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 4738300 BKTMDJRUUHNALO-SDXDJHTJSA-N 342.355 4.509 30 50 EJEA N#Cc1c(NC(=O)CSc2ccccc2)sc2c1CCCCC2 4749800 ZMWCPHHTIUBXAM-UHFFFAOYSA-N 342.489 4.619 30 50 EJEA COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1OC 4836751 YRGMGQVRSFYKGW-GQCTYLIASA-N 326.436 4.503 30 50 EJEA CC(C)(C)c1cc(/C=N/Nc2ccccn2)cc(C(C)(C)C)c1O 4982578 JXDFKFCQTBJZSI-LPYMAVHISA-N 325.456 4.828 30 50 EJEA Cc1ccc2c(c1)N[C@H](c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2 1212206 PEGCXMNGVWFZOM-OAQYLSRUSA-N 348.446 4.923 30 50 EJEA CSC1=N/C(=C\c2cccc(OCc3ccccc3)c2)C(=O)S1 4885433 IXWDOMAJQBOBEL-WJDWOHSUSA-N 341.457 4.599 30 50 EJEA C=CCn1c([C@@H](C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S 16769963 NWGWAKSYMREPCB-MRVPVSSYSA-N 330.240 4.573 30 50 EJEA N#Cc1nc(-c2ccccc2)oc1NCc1cccc2ccccc12 390822174 OWDSWQLJOWBJPT-UHFFFAOYSA-N 325.371 4.979 30 50 EJEA CCCc1cc(N2CCC(C)CC2)n2c(nc3ccccc32)c1C#N 409555 XXPPHVCUZKUGIW-UHFFFAOYSA-N 332.451 4.548 30 50 EJEA CCOc1ccc(NC(=O)c2ccc(C#Cc3ccccc3)cc2)cc1 2820265 WWWICEDJIGTPQH-UHFFFAOYSA-N 341.410 4.737 30 50 EJEA COc1ccc(NC2=C(C(=O)c3ccccc3)C(=O)CC(C)(C)C2)cc1 100142093 OEQHRLWAIWQKNN-UHFFFAOYSA-N 349.430 4.633 30 50 EJEA N#Cc1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCC2 2765965 FLIFVSWFIJQTLD-UHFFFAOYSA-N 333.416 4.906 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1 4712886 DTHOQWRCORRYTE-YBFXNURJSA-N 341.754 4.954 30 50 EJEA C=CCOc1cc(Cl)c(CN[C@@H]2CCCC[C@H]2C)cc1OCC 2886036 FKFUXXZCMLHBJY-RHSMWYFYSA-N 337.891 4.972 30 50 EJEA C[C@H](O)C#Cc1cc(Cl)cc2nc(-c3ccccc3Cl)oc12 8238614 AAKYWUJQMAQBKX-JTQLQIEISA-N 332.186 4.534 30 50 EJEA N#CCN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 19201937 LZRFKAQXWCOORL-OAQYLSRUSA-N 333.479 4.906 30 50 EJEA biogenic Cc1ccnc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 4710104 WMARSVOEYFFWRR-UHFFFAOYSA-N 345.427 4.665 30 50 EJEA CCOc1ccc2nc(SCc3ccccc3C#N)sc2c1 613474 BHPWNKCHZIKBFQ-UHFFFAOYSA-N 326.446 4.859 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257345620 CRCLPPBJMHAOFC-WZPGBXLZSA-N 330.512 4.905 30 50 EJEA Cc1cc(C#N)c(-c2ccc(C(=O)N3CCCCCCC3)cc2)nc1C 534578697 LQBMFHRIMQBCQJ-UHFFFAOYSA-N 347.462 4.643 30 50 EJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)c(Cl)c1 2325028 VMYHYNNUCUUBRZ-GIJQJNRQSA-N 349.246 4.797 30 50 EJEA CSC1=N/C(=C\c2ccc(-c3ccccc3Cl)o2)C(=O)S1 4755163 UQJSEPBLYSJBPA-WQLSENKSSA-N 335.837 4.933 30 50 EJEA O=[N+]([O-])c1ccc(NN=C2CCCCCCCCC2)c([N+](=O)[O-])c1 45069495 JUQBCNUIWBDQJW-UHFFFAOYSA-N 334.376 4.795 30 50 EJEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO)N(C)C 43706449 YRXOQXUDKDCXME-QWKHPXNBSA-N 327.553 4.527 30 50 EJEA in-vivo Fc1cccc(C(F)(F)F)c1OC(C(F)(F)F)C(F)(F)F 169725628 DOKPLRDJEFENOG-UHFFFAOYSA-N 330.121 4.717 30 50 EJEA C[C@H](NCc1nc2cc(C(F)(F)F)ccc2o1)c1ccc(C#N)cc1 242302317 YRKKKKPOVVHOQV-NSHDSACASA-N 345.324 4.569 30 50 EJEA CCC(=O)O[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)C1 1857524919 SEFNHDCTTLMQJR-HWQAQQKDSA-N 342.479 4.616 30 50 EJEA CCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1OCC 194123 UZXLYACFNOHFDY-LDADJPATSA-N 326.417 4.814 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257359313 ZNWOYQVXPIEQRC-AZSZXJIDSA-N 330.512 4.763 30 50 EJEA COc1cccc(/C=C/c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)c1 4867803 DUJAPEPXKWFEBN-AYJWMTRPSA-N 345.402 4.898 30 50 EJEA CC(/C=N/n1c(C2CCCCC2)n[nH]c1=S)=C\c1ccccc1 6780331 DYJLDAJLALHJNM-QQWZAAIYSA-N 326.469 4.926 30 50 EJEA Cc1n[nH]c2c1[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 8782192 DEMAAQLFLVAYPH-INIZCTEOSA-N 341.842 4.572 30 50 EJEA CN(c1oc([C@@H]2C[C@H]2c2ccc(F)cc2)nc1C#N)C1CCCCC1 1775977561 ZSCRKLNZGDVQKA-DLBZAZTESA-N 339.414 4.725 30 50 EJEA COc1ccc([C@H](CCO)/N=C(/O)[C@@H]2CCC[C@@H]3CCCC[C@@H]32)cc1 329115288 SRSWLEKBEZSQLO-QLIIJSOBSA-N 345.483 4.682 30 50 EJEA Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc2c(c1)OCO2 5697355 JFIJCJBOZUOJBF-VQHVLOKHSA-N 349.411 4.743 30 50 EJEA C/C(=N\N=c1\[nH]c(-c2ccc3c(c2)CCC3)cs1)c1ccccc1 43761240 YGYBRGILSNUASB-HYARGMPZSA-N 333.460 4.557 30 50 EJEA Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F 6827642 ONUFSRWQCKNVSL-UHFFFAOYSA-N 334.112 4.745 30 50 EJEA in-vitro CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 77313111 SVUQHVRAGMNPLW-LJQANCHMSA-N 344.536 4.754 30 50 EJEA in-vitro S=C(N/N=C/c1cccc2ccccc12)Nc1cccc(Cl)c1 97503 MNXLAXFHOLZSDT-UDWIEESQSA-N 339.851 4.814 30 50 EJEA C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCC 4566957 WBMKFVJDRNVOND-UHFFFAOYSA-O 325.561 4.676 30 50 EJEA N#Cc1c([C@@H](C#N)c2ccccc2)cccc1[C@H](C#N)c1ccccc1 13398530 DMNVMXPIBQUCCD-SZPZYZBQSA-N 333.394 4.869 30 50 EJEA C=C(C)COc1cccc(C(=O)N[C@H](CC(C)C)c2cccnc2)c1 55053667 CZWAZYHSENGSDW-HXUWFJFHSA-N 338.451 4.554 30 50 EJEA O=C(/C=C/c1ccc2ccc(C(F)(F)F)nc2c1)c1ccncc1 936069003 YYAXCQJKDUIZPX-GORDUTHDSA-N 328.293 4.545 30 50 EJEA Cc1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1C 304400 QGLPNZUFXQPINM-MDZDMXLPSA-N 330.225 4.874 30 50 EJEA Sc1nnc(C2CCCCC2)n1/N=C/C(Cl)=C/c1ccccc1 6227982 URVLMQHGANREAC-CTGWRUSHSA-N 346.887 4.728 30 50 EJEA CCCCCCCC[n+]1c(C)n(CC)c2ccc(C(=O)OCC)cc21 2895885 GCCVZBDVTUZQRQ-UHFFFAOYSA-N 345.507 4.794 30 50 EJEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(Cl)cc1 6191602 DTMKOKQEUVXMFK-GIJQJNRQSA-N 349.246 4.797 30 50 EJEA N#Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 86014435 SMYGNDZAWDSFSD-UHFFFAOYSA-N 340.382 4.919 30 50 EJEA C[C@H](NCc1ncc(C2CC2)o1)c1ccc(-c2cccc(C#N)c2)cc1 328587211 HOWKEOQIDNXFKZ-HNNXBMFYSA-N 343.430 4.941 30 50 EJEA S=C(Nc1cccc(Cl)c1)N1CCS/C1=N\c1ccccc1 4105146 WJUWSYZBOGEZQJ-MNDPQUGUSA-N 347.896 4.773 30 50 EJEA Cc1ccc([C@H](CCCC#N)NC[C@@H]2CCCO[C@H]2C(C)C)cc1 252536148 HRKIAYRJMPVMFS-ACRUOGEOSA-N 328.500 4.771 30 50 EJEA CCC/C(=N\NC(=S)NC1CCCCC1)c1ccc(Cl)s1 17071792 JVTNKBVJJJTOMO-LDADJPATSA-N 343.949 4.703 30 50 EJEA CCOc1ccc2c(c1)C(=O)/C(=C/NCc1ccc(Cl)cc1)S2 100233007 OOENDEXJIZTUIO-BOPFTXTBSA-N 345.851 4.658 30 50 EJEA CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1 1776110922 GHCLZDBLNYRKAZ-BUHFOSPRSA-N 336.435 4.751 30 50 EJEA COc1ccc(Br)cc1/C=C/C(=O)c1ccc(C)cc1 5073218 CIPQRAQJVAKSBZ-VQHVLOKHSA-N 331.209 4.662 30 50 EJEA C/C(=N\OCc1cccnc1)c1csc(-c2csc(C)n2)c1 2325749961 WRTDFQKNEGTCSO-YBFXNURJSA-N 329.450 4.516 30 50 EJEA COc1ccc(CC/N=C(/S)Nc2cccc3ccccc23)cc1 8684785 UVWSIAZAKADSLH-UHFFFAOYSA-N 336.460 4.789 30 50 EJEA CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O 64857746 QJIXVOQAEZMUIH-SFHVURJKSA-N 339.520 4.899 30 50 EJEA biogenic,in-vitro C=CCn1c(SCc2ccccc2)nc2sc(C)c(C)c2c1=O 444759 VGQIWUSCQTYHDI-UHFFFAOYSA-N 342.489 4.553 30 50 EJEA C=CCSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 2837888 ZOMFHQNYMCKADY-UHFFFAOYSA-N 327.840 4.866 30 50 EJEA CCN(C(=O)c1cccc(SCC#N)c1)c1ccccc1Cl 408513100 WTEVRNSBJUMMGP-UHFFFAOYSA-N 330.840 4.622 30 50 EJEA CCc1cccc(NC(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)c1 437584924 UWMLDTNHPLVKSK-WOJBJXKFSA-N 333.435 4.553 30 50 EJEA C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccccc1 4475424 SVAHCNHLHQQXBC-XDHOZWIPSA-N 338.392 4.554 30 50 EJEA CC[C@H](COC)n1cnc(-c2ccccc2)c1-c1ccccc1C#N 65499303 NBVZDLLNKQXQPE-GOSISDBHSA-N 331.419 4.686 30 50 EJEA Cc1c(N[C@H](C)C(C)C)cccc1/C(O)=N/[C@H](C)[C@H]1CCCOC1 330782533 PPUAFSYUKXCILW-ZACQAIPSSA-N 332.488 4.571 30 50 EJEA N#Cc1c(NC(=O)c2cc3c(s2)CCCC3)sc2c1CCCC2 3393210 KBAIMRGUHGKBAH-UHFFFAOYSA-N 342.489 4.691 30 50 EJEA CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@]12C 4216893 PGAUJQOPTMSERF-QWQRBHLCSA-N 344.495 4.696 30 50 EJEA biogenic,in-man CCCCCCCCCC(=O)Nc1ccc(NC(C)=O)c(OC)c1 100814229 NVNXFCNHQYPJAH-UHFFFAOYSA-N 334.460 4.733 30 50 EJEA Cc1ccccc1-c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 1396385 BPVLCYZQHISIHY-UHFFFAOYSA-N 344.805 4.897 30 50 EJEA C=CCNc1nc(Cl)nc(N(c2ccccc2)c2ccccc2)n1 2464448 UFRABXPWGAAAQK-UHFFFAOYSA-N 337.814 4.593 30 50 EJEA biogenic CCOc1ccc(CC/N=C\c2ccc(Cl)cc2)cc1OCC 2536981 HQKBCOCMCFPBNL-STZFKDTASA-N 331.843 4.799 30 50 EJEA C[C@@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 135288211 CGHGFJUXKTXRFT-DNVCBOLYSA-N 340.492 4.511 30 50 EJEA C=CCN(Cc1ccc(C)s1)C(=O)Nc1ccccc1SC 952961003 YXRILWHGGUDTSF-UHFFFAOYSA-N 332.494 4.999 30 50 EJEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1NCCc1ccccc1 1775976196 PHZQJYITXQUXGP-QZTJIDSGSA-N 347.393 4.611 30 50 EJEA C(=N\c1nc2ccccc2[nH]1)\c1nc(-c2ccco2)c(-c2ccco2)[nH]1 4552190 FWGJLXLNPFWZNS-JAIQZWGSSA-N 343.346 4.557 30 50 EJEA C(=N/N=C(/Cc1nc2ccccc2[nH]1)c1ccccc1)\c1cccs1 5387555 OZWXDKOPPAJZDI-TVDLNIMFSA-N 344.443 4.690 30 50 EJEA Cc1nc(SCC(=O)c2ccc(Cl)cc2)c(C#N)c(C)c1C 187789 UZTCHWJQTCYPPK-UHFFFAOYSA-N 330.840 4.507 30 50 EJEA N#Cc1ccccc1Cn1cc(C(=O)c2cccs2)c2ccccc21 619923 UWGRSYSEKCDLNK-UHFFFAOYSA-N 342.423 4.854 30 50 EJEA C=CCc1ccc(OCCCCOc2ccccc2F)c(OC)c1 2985138 UYYQTEACMJAFPS-UHFFFAOYSA-N 330.399 4.801 30 50 EJEA C=CCc1ccc(OCCCCOc2ccc(F)cc2)c(OC)c1 2986843 IATVBZYNPBPOQE-UHFFFAOYSA-N 330.399 4.801 30 50 EJEA COc1ccc(-c2ccc(C3(C#N)CCCC3)cc2)c(OC)c1OC 426478975 OKTRUIBWGJCQPB-UHFFFAOYSA-N 337.419 4.715 30 50 EJEA C=C(Br)Cn1c(COc2ccccc2)nc2ccccc21 189713 KLPDMRMYTTZATD-UHFFFAOYSA-N 343.224 4.524 30 50 EJEA CC(=O)Oc1ccc(C(=O)C=C(c2ccccc2)c2ccccc2)cc1 4776725 ZCNSOGMSTCPZQB-UHFFFAOYSA-N 342.394 4.927 30 50 EJEA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1c[nH]c2ccccc12 5379544 GFMANAJASCSHKO-ZVBGSRNCSA-N 348.284 4.541 30 50 EJEA CC(C)(C)C(=O)Nc1ccncc1/C=C/C(=O)c1ccc(Cl)cc1 170594223 NQSQGVKEARUHKL-RMKNXTFCSA-N 342.826 4.616 30 50 EJEA COc1ccc(/C=C/C(=O)C2CC2)cc1COc1ccc(Cl)cc1 442974 SEBKSADVQRIZIG-WTDSWWLTSA-N 342.822 4.920 30 50 EJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC/C(=N/O)[C@@]4(C)CC[C@H]32)C1 252694553 MAIMKJVHBJVMBS-YYKITLIMSA-N 347.499 4.791 30 50 EJEA biogenic Cc1ccc([C@H](CCCC#N)NC[C@H]2CCCO[C@@H]2C(C)C)cc1 225425398 HRKIAYRJMPVMFS-QHAWAJNXSA-N 328.500 4.771 30 50 EJEA N#Cc1ccc(Cn2cc(C(=O)c3ccccc3)c3ccccc32)cc1 573689 ZSQQYYGJCFHBED-UHFFFAOYSA-N 336.394 4.792 30 50 EJEA O=C(/C=C/Nc1ccc(Br)cc1Cl)c1ccco1 608687 ZLZGLHCHFWCSKR-AATRIKPKSA-N 326.577 4.504 30 50 EJEA CCn1c2ccccc2c2cc(/C=N/c3cccc(C(N)=O)c3)ccc21 46006 HGEZHKIWYZAHKD-ZVHZXABRSA-N 341.414 4.664 30 50 EJEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(C(C)C)cc1 2360797 AOZYETCXNUBMJK-UDWIEESQSA-N 336.464 4.922 30 50 EJEA Cc1ccc(-c2csc(N/N=C/c3ccc(N(C)C)cc3)n2)cc1 4980205 UCUIKXYYEKJPII-UDWIEESQSA-N 336.464 4.631 30 50 EJEA C=CCc1ccc(OCCOc2cccc3ccc(C)nc23)c(OC)c1 17440358 DBWWVOLPLPQTLM-UHFFFAOYSA-N 349.430 4.738 30 50 EJEA N#Cc1ccccc1-c1ccc(CN2CCC[C@H]2c2ccccn2)o1 72171437 ONCRFRPEZNYAOU-FQEVSTJZSA-N 329.403 4.550 30 50 EJEA CCOC(=O)C(CC)(CC)C(=O)/C=C/c1ccc(Cl)cc1Cl 2972889 ZJLHWWNVURQEKK-CSKARUKUSA-N 343.250 4.945 30 50 EJEA CC(/C=N/n1c(-c2ccc(Cl)cc2)n[nH]c1=S)=C\c1ccco1 5665513 KZFXDCIAPZVLPN-SLCIPMMZSA-N 344.827 4.791 30 50 EJEA COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 18180380 CHHFWTGIFLCCID-OAQYLSRUSA-N 348.446 4.917 30 50 EJEA CC(=O)C1=CC[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257357677 PIPYBRMLUCOTFE-HOJKFQMUSA-N 328.496 4.826 30 50 EJEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848443623 JYYRDDFNMDZIIP-YLYJJUNFSA-N 328.496 4.970 30 50 EJEA CC(/C=N\N1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1 32617882 FQQMJEYRHKNNJV-IDWPBITRSA-N 339.870 4.551 30 50 EJEA COc1ccc(/C=C/C(=O)c2oc3ccc(F)cc3c2C)cc1OC 4320770 NLTQXVMDMGNDIZ-QPJJXVBHSA-N 340.350 4.794 30 50 EJEA biogenic O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(ccc3ncccc13)N2 1440922 RNOYAVJBRJOTFY-HXUWFJFHSA-N 342.398 4.505 30 50 EJEA CC(C)N(C)c1ccc(/C=C/c2cc(Cl)nc(Cl)c2C#N)cn1 328593131 FBWLLQPKNFIKFG-GQCTYLIASA-N 347.249 4.670 30 50 EJEA Cc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C#N)cc1C 13328084 KUVSJKMUEYXCSI-UHFFFAOYSA-N 347.443 4.859 30 50 EJEA N#CCCSc1ccccc1NC(=O)[C@@H]1CCCc2sccc21 124008498 RSJLWRCJJSGRLF-CQSZACIVSA-N 342.489 4.812 30 50 EJEA Cc1ccc(NC(=O)c2ccc(C#CC3(O)CCCCC3)cc2)cc1C 444784 MOEGDLZPKOPHCP-UHFFFAOYSA-N 347.458 4.602 30 50 EJEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C 4115359 TUZMITSVVBBBNT-UHFFFAOYSA-N 343.434 4.504 30 50 EJEA CCOc1ccc(Nc2oc(-c3ccc(OCC)cc3)nc2C#N)cc1 468007 BLEFGFLSIDNQJB-UHFFFAOYSA-N 349.390 4.754 30 50 EJEA C=CCc1ccc(OCCCOc2ccc(C)cc2OC)c(OC)c1 2983953 CLYPHAISSQKVLO-UHFFFAOYSA-N 342.435 4.589 30 50 EJEA CCCCCCC[C@@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 239433140 XGOHLQCHAGLKHP-AKFKNWHVSA-N 349.518 6.008 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257358533 UZROOFLUFHWOJQ-LOVDNMFISA-N 332.459 4.672 30 50 EJEA C/C(O)=N\c1ccc(-c2cc(/N=C(\C)O)n(-c3ccccc3)n2)cc1 270760 ZHEXWBVSNDOUBK-UHFFFAOYSA-N 334.379 4.755 30 50 EJEA Cc1ccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)s1 4953270 KRDQBMUHGKSUIW-UOJKDHGMSA-N 348.880 4.944 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C\c2ccccc2)C[C@H]1c1ccccc1 39941810 WWPKUGQERABLTG-KOGIZRCVSA-N 346.426 4.562 30 50 EJEA C=CCn1c2ccccc2c2nnc(SCc3ccccc3C)nc21 94072 PEEGNPDKKGRQTK-UHFFFAOYSA-N 346.459 4.766 30 50 EJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@@H]3c1ccccn1 141008 YVPMSDNAKOVTPI-JOCHJYFZSA-N 341.414 4.503 30 50 EJEA CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N(C)C 103640448 BYBHBTCYJMUUDZ-VQTJNVASSA-N 329.569 4.751 30 50 EJEA N#Cc1cc2c(nc1SCc1ccccc1C(F)(F)F)CCC2 614433 CWBLSNXRSGLFHO-UHFFFAOYSA-N 334.366 4.753 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)cc1 4158531 VWAPUNMSNZRPJD-ZRDIBKRKSA-N 349.342 4.760 30 50 EJEA C#CCCC1(CCC(=O)N2CCCCC[C@H]2c2cccc(C)c2)N=N1 952882553 VHLPLFUABCZQLS-IBGZPJMESA-N 337.467 4.794 30 50 EJEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(-c2ccccc2)cc1 4582830 PQKKNZVPDKSGIX-WUXMJOGZSA-N 328.367 4.978 30 50 EJEA C/C(=C\C(=O)c1ccccc1)Nc1ccc(Br)c(C)c1 8576320 PCTMDXBRQQFXOJ-ACCUITESSA-N 330.225 4.956 30 50 EJEA CCN1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 20470060 NISBFRROYAVHJK-JFMUQQRKSA-N 331.459 4.675 30 50 EJEA CC[C@@H]1OCCC[C@H]1C(O)=Nc1nnc(-c2ccc(C)cc2C)s1 330253921 OYIFMXQKMHPPBE-CABCVRRESA-N 345.468 4.615 30 50 EJEA O=C(/C=C/c1ccc(OC(=O)c2ccc(F)cc2)cc1)c1ccccc1 4114050 UZKYPIWPGGIALQ-OVCLIPMQSA-N 346.357 4.941 30 50 EJEA C=CCNc1nc(SCc2ccc(C)cc2)nc2c1CCCC2 5541241 YOBROQSGCLSMGR-UHFFFAOYSA-N 325.481 4.554 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1772491895 WYOKDIKHIXWWOC-BHNQRHOYSA-N 328.496 4.826 30 50 EJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2 182867 NUQXBDNWMNKSSV-YEJXKQKISA-N 346.386 4.852 30 50 EJEA CC(O)=Nc1cccc(C(=O)N2CCC[C@@H]2/C=C/c2ccccc2)c1C 328587945 LFXMDVHSQQUFCV-JKIKYLSZSA-N 348.446 4.921 30 50 EJEA O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1ccco1 4279017 DOIRIOGXWGDPAN-VOTSOKGWSA-N 342.347 4.596 30 50 EJEA C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4416476 XVPJEGGIGJLDQK-HOFZUOGSSA-N 328.496 4.970 30 50 EJEA in-vitro C=CCc1cccc(C(C)C)c1NC(=O)NCC1CCC(C#N)CC1 408515719 PDUVJWNJGYEKIE-UHFFFAOYSA-N 339.483 4.990 30 50 EJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc2ccccc12 1261489 DQCVZIVQRVKNNW-DEDYPNTBSA-N 330.416 4.643 30 50 EJEA CC(C)(C)c1n[nH]cc1/C=N/N=C1c2ccccc2-c2ccccc21 170621598 WYAGNJQQQNTYKA-WSDLNYQXSA-N 328.419 4.559 30 50 EJEA CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 256438910 JYYRDDFNMDZIIP-SPSRVBLJSA-N 328.496 4.970 30 50 EJEA O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1c(O)ccc2ccccc12 252483815 FIYVUWNSHDPMPP-BOPFTXTBSA-N 349.773 4.543 30 50 EJEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1Cl 2050024804 YCIPLTFOPPIYFZ-UHFFFAOYSA-N 337.810 4.853 30 50 EJEA CC(C)c1nc(C(=O)Nc2cc(C(C)(C)C)sc2C#N)cs1 179548724 KUODTUCBBZCPCM-UHFFFAOYSA-N 333.482 4.749 30 50 EJEA N#CC1CCN(C2CCN(c3cccc(-c4ccccc4)c3)CC2)CC1 20992404 HZFGXGCEQUJAFI-UHFFFAOYSA-N 345.490 4.558 30 50 EJEA C=C(C)C1(Br)[C@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12 101049674 IDSMPKFHDMXGJE-BQBZGAKWSA-N 335.138 4.927 30 50 EJEA COc1ccccc1N/C(C)=C/C(=O)c1ccc(Br)cc1 6492576 WHQQEZXCIVYTAA-VAWYXSNFSA-N 346.224 4.656 30 50 EJEA C=CCCC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12477775 YIOQQXDIGGWUSF-NRFANRHFSA-N 347.458 4.741 30 50 EJEA Cc1cccc(-c2nnc(S[C@@H](C)c3ccc(C#N)cc3)n2C)c1 118173077 FALWBDAVQUOKMR-AWEZNQCLSA-N 334.448 4.516 30 50 EJEA CCCCCCCCCCOC(=O)C[N+](C)(C)Cc1ccccc1 100733675 ISDWSPPXLDAGOD-UHFFFAOYSA-N 334.524 4.947 30 50 EJEA O=C(C[n+]1ccc2ccccc2c1)c1ccc2c(c1)Cc1ccccc1-2 1954783 CCWKJCMCBQLEIK-UHFFFAOYSA-N 336.414 4.581 30 50 EJEA C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 257345623 DFRQHISHXQPKMU-JVTHYKSUSA-N 328.496 4.826 30 50 EJEA C[C@@H](NCc1ncc(C2CC2)o1)c1ccc(-c2cccc(C#N)c2)cc1 328587212 HOWKEOQIDNXFKZ-OAHLLOKOSA-N 343.430 4.941 30 50 EJEA N/C(Cc1cccc2ccccc12)=N\OC(=O)CCC1CCCCC1 4845405 PEUKSRFBHBWFHT-UHFFFAOYSA-N 338.451 4.558 30 50 EJEA O=C1C=C(Nc2ccccc2Br)C[C@@H](c2ccccc2)C1 5279705 LVOKDOZCATUOJX-CQSZACIVSA-N 342.236 4.892 30 50 EJEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1 18284901 YYJXHDLLOKULQF-CQSZACIVSA-N 327.811 4.791 30 50 EJEA COc1cc(-c2cccc(F)c2C(F)(F)F)cnc1C(F)(F)F 2325817811 ZPFANHLVCSZBSM-UHFFFAOYSA-N 339.210 4.934 30 50 EJEA CC(=O)Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1 1799250 FEUHDYZFHDFFPJ-UHFFFAOYSA-N 335.244 4.528 30 50 EJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1Cl 2218938 DASZTWDYUPRZPX-GIJQJNRQSA-N 349.246 4.797 30 50 EJEA C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CCC)c(C(=O)O)c1O 13382981 CZXWOKHVLNYAHI-HUUCEWRRSA-N 330.424 4.765 30 50 EJEA biogenic C[C@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 135288231 CGHGFJUXKTXRFT-HNAYVOBHSA-N 340.492 4.511 30 50 EJEA N#C[C@@H]1CCC[C@H](Nc2cccc(CSC3CCOCC3)c2)C1 252484691 GERIGUURLPMMHN-WBVHZDCISA-N 330.497 4.593 30 50 EJEA N#Cc1ccc(NC(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)cc1 188738 PSTZKQQLLLPSDI-OAQYLSRUSA-N 338.410 4.503 30 50 EJEA C=C(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 4520477 SPSJGXNKAMEISX-UHFFFAOYSA-N 327.236 4.555 30 50 EJEA C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@H]2C#N 252693829 FUZCPLHZMKOTCW-UFOPBENGSA-N 341.495 4.832 30 50 EJEA biogenic N#Cc1ccc(C(F)(F)F)cc1N[C@@H]1CCc2ccc(F)c(F)c21 2325828448 HROQKCJGQQEOPB-CYBMUJFWSA-N 338.279 4.955 30 50 EJEA O=C(/C=C\c1ccccc1)c1cccc(C(=O)/C=C\c2ccccc2)n1 37246174 HQWFMKUWIIDOFJ-RYOQUFEFSA-N 339.394 4.874 30 50 EJEA Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC#N)n2)o1 38142885 JTFCSNCDIGQZMX-UHFFFAOYSA-N 337.326 4.546 30 50 EJEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2ccc(Cl)cc21 299738262 OUSCBMWCDOCWLD-ACAGNQJTSA-N 341.577 4.969 30 50 EJEA C=C(C)COc1cc(OCC(=C)C)c2c(CCC)cc(=O)oc2c1 2865683 VNCPAELVWIQHBF-UHFFFAOYSA-N 328.408 4.655 30 50 EJEA O=C(/C=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccc(F)cc1 4118303 YUGXOGCFBSPRNI-LFYBBSHMSA-N 336.318 4.534 30 50 EJEA N#Cc1ccccc1NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1 285752 PGPLDYHRFMGCLJ-FQEVSTJZSA-N 338.410 4.503 30 50 EJEA CC(=O)Nc1ccc(C=Nc2ccc3c(c2)Cc2ccccc2-3)cc1 254814905 ZQBMECFEYIYYFZ-UHFFFAOYSA-N 326.399 4.967 30 50 EJEA N#Cc1nc([C@@H]2C[C@@H]2c2ccc(F)cc2)oc1NCc1ccccc1 1775976840 VFMZVYLPRMGJTK-IAGOWNOFSA-N 333.366 4.569 30 50 EJEA O=C1/C(=C\Nc2ccccc2)Nc2ccc(Br)c(Cl)c21 100392282 VFMSGHUAOPDXMR-XYOKQWHBSA-N 349.615 4.664 30 50 EJEA Cc1nsc(C)c1C(=O)Nc1sc2c(c1C#N)[C@@H](C)[C@H](C)CC2 331814639 YDCXDUAFRYTKCU-BDAKNGLRSA-N 345.493 4.631 30 50 EJEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1NCc1ccccc1 1775976839 VFMZVYLPRMGJTK-DLBZAZTESA-N 333.366 4.569 30 50 EJEA N#Cc1cccc(NC(=O)C2CC(c3ccc(C(F)(F)F)cc3)C2)c1 1875263672 GUFRZUCEUAAHQK-UHFFFAOYSA-N 344.336 4.709 30 50 EJEA C#CCN(Cc1nc(-c2cccc(F)c2F)oc1C)C1CCCCC1 20515698 VEFVZPMYNSFONC-UHFFFAOYSA-N 344.405 4.696 30 50 EJEA C#CCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1OCC 2838379 ZDWJHBGLXFXQNE-UHFFFAOYSA-N 329.827 4.671 30 50 EJEA O=C(C[n+]1cccc2ccccc21)c1ccc2c(c1)Cc1ccccc1-2 2854217 YYUPGSPNXFBOJX-UHFFFAOYSA-N 336.414 4.581 30 50 EJEA C/C(=N\O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346560 QRBQTBMHAOMKGV-PUYURFJASA-N 331.500 4.776 30 50 EJEA N#C[C@H](c1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 239412440 SRQRABGFISPHTD-XZOQPEGZSA-N 337.426 5.103 30 50 EJEA N#Cc1cccc(NC(=O)N(C2CC2)[C@@H]2CCCc3ccccc32)c1 170621519 XNPGPIJDVLWXEO-HXUWFJFHSA-N 331.419 4.632 30 50 EJEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@@H]4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C 257346329 YJSXWOYIDNPTIW-AWHJNORDSA-N 344.495 4.808 30 50 EJEA COc1ccc2c(c1)C(=O)/C(=C/c1cccc(Br)c1)CC2 480572 JXIBKZSQXWEKBR-NTEUORMPSA-N 343.220 4.670 30 50 EJEA CCCCCCCCCCCCc1ccc(S(N)(=O)=O)cc1 106870999 ORPXKVFCUSJGIS-UHFFFAOYSA-N 325.518 4.797 30 50 EJEA CC(=O)CSc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 319886 PPAYDSUIRIRZDI-UHFFFAOYSA-N 344.439 4.968 30 50 EJEA CC(C)(C/N=C(\O)[C@H]1C[C@H]2CC[C@H]1C2)C/N=C(\O)[C@H]1C[C@H]2CC[C@H]1C2 103766786 WKNNUJATTAYOCU-QQCJEOGWSA-N 346.515 4.798 30 50 EJEA COc1cc(/C=C/c2ccncc2C#N)ccc1OCc1ccccc1 225552366 OAZZGLIHGSMLBE-VQHVLOKHSA-N 342.398 4.711 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497336 WYOKDIKHIXWWOC-ITGARAMISA-N 328.496 4.826 30 50 EJEA biogenic CCc1ccc(NC(=O)N2CCC[C@@H]2[C@H](C#N)c2ccccc2)cc1 479686468 GEWVCUQJQDAUHY-WOJBJXKFSA-N 333.435 4.553 30 50 EJEA CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O 64857786 UPSONEVYPXSPEI-KRWDZBQOSA-N 325.493 4.509 30 50 EJEA in-vitro CC(C)=C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1CC=CCC1 4957537 GZDJDKRZVMFERC-OOESYIKTSA-N 344.371 4.593 30 50 EJEA Fc1ccc(CC/N=C(/S)Nc2ccc(F)c(Cl)c2)cc1 13519340 ZDTKCTUGJHVDLJ-UHFFFAOYSA-N 326.799 4.559 30 50 EJEA Cc1c(N=C(O)c2coc(C3CCCC3)n2)cnn1C1CCCC1 328777765 SWIPWNCXZXXDAP-UHFFFAOYSA-N 328.416 4.589 30 50 EJEA O=[N+]([O-])c1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1 4947838 PMJOORVCADGAOD-RCCKNPSSSA-N 331.375 4.636 30 50 EJEA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC/C(=N/O)[C@@]4(C)CC[C@H]32)C1 253499680 MAIMKJVHBJVMBS-IFJMAACASA-N 347.499 4.791 30 50 EJEA biogenic Cc1ccc(F)c(N/C=C/C(=O)c2ccc(Br)cc2)c1 269227 OGDOOBPUTGMUET-CMDGGOBGSA-N 334.188 4.705 30 50 EJEA Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N/N=C\c1cccs1 5009644 PUWBYRYCTCLZNB-YQLNASGTSA-N 342.239 4.769 30 50 EJEA O=C(/C=C/c1cncs1)c1cc2cc(Br)ccc2o1 129964362 RSMZCLFFFVZQCJ-NSCUHMNNSA-N 334.194 4.548 30 50 EJEA O=C1CCCC2=C1[C@H](c1ccc(O)cc1)Nc1ccc3ncccc3c12 89214 FNKTUJOPVMRUQM-QFIPXVFZSA-N 342.398 4.614 30 50 EJEA CC[C@@H](Oc1ccccc1)/C(O)=N/c1cc(Cl)c(OC)cc1OC 472075 YWPUUAPDERPGDH-OAHLLOKOSA-N 349.814 4.803 30 50 EJEA C#CCN(Cc1nc(-c2ccc(F)cc2)oc1C)C1CCCCC1 19835949 YPAAUPDOJZDKFS-UHFFFAOYSA-N 326.415 4.557 30 50 EJEA CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257359376 ZWROBJVXVCFTAR-XXHSLLPRSA-N 333.516 4.856 30 50 EJEA CCCCCCCC1CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC1 670417817 KYWPXYYXKDTKTM-ABHNRTSZSA-N 339.520 4.769 30 50 EJEA Cc1ccc(Sc2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)cc1 1857800970 VRDXJFNOQDXIGZ-UHFFFAOYSA-N 337.360 4.581 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345621 CRCLPPBJMHAOFC-YUINZIOUSA-N 330.512 4.905 30 50 EJEA C=CCCc1ccccc1NC(=O)NC1CCC2(CC1)CC2(F)F 667028693 BJDYUEPZOREWLY-UHFFFAOYSA-N 334.410 4.895 30 50 EJEA C#CCCC1(CCC(=O)Nc2ccccc2N(C)c2ccccc2)N=N1 2325894837 SJAKUQKYDAKBJK-UHFFFAOYSA-N 346.434 4.749 30 50 EJEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccs1 4159634 KCPFFDMEWYWMDL-VQHVLOKHSA-N 325.345 4.812 30 50 EJEA C/C(C=Nn1c(S)nnc1C1CCCCC1)=C\c1ccccc1 252429335 DYJLDAJLALHJNM-OQCPVZIJSA-N 326.469 4.552 30 50 EJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccccc1 45597 ZUADKMCHGFIQCA-UHFFFAOYSA-N 326.403 4.974 30 50 EJEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccco1)Nc1ccccc1N2 182863 NUQXBDNWMNKSSV-LRTDBIEQSA-N 346.386 4.852 30 50 EJEA CCCc1c(NCCCC(C)(C)C#N)cnn1-c1cccc(F)c1 170603578 JQQPRRFFNYZIFN-UHFFFAOYSA-N 328.435 4.706 30 50 EJEA CN(C)c1ccc(/N=C/c2ccc3c4ccccc4ccc3[n+]2C)cc1 2156516 WNXVMUSLXZLDPD-UHFFFAOYSA-N 340.450 4.634 30 50 EJEA O=C(Cc1ccccc1)OC1=C(c2ccccc2)C(=O)c2ccccc21 262390 KRJOKFMAPIKTBR-UHFFFAOYSA-N 340.378 4.537 30 50 EJEA COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 210467 GIDGOTRHCNXXKW-OAQYLSRUSA-N 348.446 4.917 30 50 EJEA biogenic CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccccc1 4898548 WWPKUGQERABLTG-JNRLGGJLSA-N 346.426 4.562 30 50 EJEA C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccn1 43761259 BURSBQLPMYQBJO-RGVLZGJSSA-N 328.828 4.695 30 50 EJEA C=C1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H](OC(C)=O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 254458083 PNUPHAWFSSBOAI-YWMWFZBESA-N 342.479 4.616 30 50 EJEA CCCCCn1c(N=Cc2nc3ccccc3n2C)nc2ccccc21 252678921 HQQWOKZDOOXGOK-UHFFFAOYSA-N 345.450 4.864 30 50 EJEA Brc1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 4754971 KECGDNDIPWAYCW-LZYBPNLTSA-N 348.225 4.612 30 50 EJEA C[C@H](CCC#N)Sc1nnc(-c2ccncc2)n1C1CCCCC1 253416166 GJJBFQKROMFSFC-CQSZACIVSA-N 341.484 4.630 30 50 EJEA COc1ccc(C2=C(Nc3ccccc3)c3ccccc3C2=O)cc1 100672513 KPWJINFASVEJHI-UHFFFAOYSA-N 327.383 4.872 30 50 EJEA CC(C)[C@@H](C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1 1875328906 REFLESVJFLIKBY-LJQANCHMSA-N 347.393 4.624 30 50 EJEA C=C(Cl)COc1cc2oc(=O)cc(CCCC)c2cc1Cl 2882766 XDUGIXUYRFLIIS-UHFFFAOYSA-N 327.207 4.920 30 50 EJEA C=C(C)Cn1c(CCn2c3ccccc3c3ccccc32)n[nH]c1=S 5831127 QEDDHWCZOMHEJN-UHFFFAOYSA-N 348.475 4.867 30 50 EJEA C=C1C[C@@H]2[C@H]3CC[C@H](OC(C)=O)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 254458081 PNUPHAWFSSBOAI-XJQPKEKPSA-N 342.479 4.616 30 50 EJEA CCN(CC)c1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 1393450 MCHQKVORVVRFOP-UHFFFAOYSA-N 328.419 4.528 30 50 EJEA C=CCc1cccc(CNc2nc3ccccc3n2CCCC)c1O 13661564 ZXUHWYXRMLMBNV-UHFFFAOYSA-N 335.451 4.883 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(Br)cc1)C2 100867511 XMPATJFZKSQGBO-YVEFUNNKSA-N 334.257 4.770 30 50 EJEA C=CCn1c(NCc2ccc(Br)cc2)nc2ccccc21 617467 VXNMPCWNOCSOBO-UHFFFAOYSA-N 342.240 4.597 30 50 EJEA CC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1 238809363 QSXYPHAWOSQCHP-SAABIXHNSA-N 333.431 5.461 30 50 EJEA COc1ccc(C(=O)/C=C/c2cccc(Cl)c2Cl)c(OC)c1 3997948 CYCYUGQCAYBWDH-RMKNXTFCSA-N 337.202 4.907 30 50 EJEA CC(=O)/C=C/c1ccccc1Oc1ccc(Br)cc1F 169210 NULGMYYXDTUAJE-VOTSOKGWSA-N 335.172 4.983 30 50 EJEA N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1CCCCCC2 2825000 YIPMLVDEOJVYIE-UHFFFAOYSA-N 335.838 4.992 30 50 EJEA COc1cc(OC)c(/N=C/C=C/c2ccc(N(C)C)cc2)cc1Cl 43761153 CQQYHVSPMLCBSL-FXIKFWFJSA-N 344.842 4.839 30 50 EJEA CCOC(=O)[C@H]1C(=O)C=C(/C=C\c2ccccc2)C[C@@H]1c1ccccc1 33391900 WWPKUGQERABLTG-UMOFNEFHSA-N 346.426 4.562 30 50 EJEA CCC(CC)n1ncc(C(=O)Nc2ccc(Cl)cc2CC#N)c1C 408522624 KRFFKIXSLNJCOW-UHFFFAOYSA-N 344.846 4.524 30 50 EJEA COc1ccc(C(=O)/C=C/Nc2ccc(Br)c(C)c2)cc1 449499 ZFOMGJMAIRILSY-MDZDMXLPSA-N 346.224 4.575 30 50 EJEA C=CCn1c([C@H](C)Oc2ccc(Cl)cc2Cl)n[nH]c1=S 16769965 NWGWAKSYMREPCB-QMMMGPOBSA-N 330.240 4.573 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1O 18244269 FWSZIEMHBVKSDD-HXUWFJFHSA-N 334.419 4.614 30 50 EJEA CCCCCCCCONC(=O)Nc1ccc(Br)cc1 97950832 MGIYELIOZJJDDZ-UHFFFAOYSA-N 343.265 4.863 30 50 EJEA N#Cc1c(NC(=O)c2c(F)cccc2F)sc2c1CCCCCC2 371636 IYUUEUMPIYKCRK-UHFFFAOYSA-N 346.402 4.809 30 50 EJEA CCc1cc(C#N)c(NC(=O)c2scnc2C2CCCC2)s1 184160421 UIHXCUVICYCMHF-UHFFFAOYSA-N 331.466 4.549 30 50 EJEA CCOc1ccc(Nc2oc(/C=C/c3ccccc3)nc2C#N)cc1 5027919 CVINMBLXTDLOAA-MDWZMJQESA-N 331.375 4.859 30 50 EJEA CN1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 12416635 UZMNXCUMVFUXQA-DCVUGOMRSA-N 341.454 4.781 30 50 EJEA CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257359374 ZWROBJVXVCFTAR-KYDMIEGSSA-N 333.516 4.856 30 50 EJEA CCCOc1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1 2865643 KLYPHULWLPRPCC-UHFFFAOYSA-N 347.418 4.657 30 50 EJEA N#Cc1cccc(Oc2cccc(-c3cnc4ccccc4n3)c2)c1C#N 453228 LJWKRFACEQDQQA-UHFFFAOYSA-N 348.365 4.832 30 50 EJEA C=C(C)CN(C)Cc1ccc(C(=O)Nc2ccccc2Cl)cc1 65462799 PWSCZBBRMVRGNK-UHFFFAOYSA-N 328.843 4.600 30 50 EJEA Cc1cccc(-c2nnc(S[C@H](C)c3ccc(C#N)cc3)n2C)c1 118173080 FALWBDAVQUOKMR-CQSZACIVSA-N 334.448 4.516 30 50 EJEA O=C1C=C(Nc2ccc(Br)cc2)C[C@@H](c2ccccc2)C1 434849 IGUVOJSWETYWPH-CQSZACIVSA-N 342.236 4.892 30 50 EJEA CCCCCCCC1CCC(C(=O)N[C@H](CC(C)C)C(=O)O)CC1 670417818 KYWPXYYXKDTKTM-DAWZGUTISA-N 339.520 4.769 30 50 EJEA COc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)cc1OC 311345 PKYBRJZWVUWFCJ-OEAKJJBVSA-N 342.398 4.556 30 50 EJEA CSC1=Nc2ccccc2/C1=N/Nc1cccc(C(F)(F)F)c1 13397374 YBMXQJKCAXEBIG-HMAPJEAMSA-N 335.354 4.928 30 50 EJEA C[C@H]1C/C(=C/c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1 253415762 WOCLVPJDTLLCMY-OCDRBRIFSA-N 338.410 4.896 30 50 EJEA N#Cc1cc(Sc2ccccn2)c(Sc2ccccn2)cc1C#N 162579 UUGSCYUTQYOBLN-UHFFFAOYSA-N 346.440 4.522 30 50 EJEA C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccncc1 5612528 ZLPHYQNITPRJNB-JAIQZWGSSA-N 328.828 4.695 30 50 EJEA Fc1ccc(C/N=C(/S)Nc2cccc(C(F)(F)F)c2)cc1 8687521 XMHLYSNHXYZSLU-UHFFFAOYSA-N 328.334 4.742 30 50 EJEA N#Cc1ccccc1-c1ccc(C(=O)N2CCC3(CCCC3)C2)cc1 426517751 BBDPHPTYTCGHIL-UHFFFAOYSA-N 330.431 4.632 30 50 EJEA Cc1ccc(Nc2nn(CCC#N)c(=S)n2-c2ccc(C)cc2)cc1 2027110 QWKXVBGYVYWXHX-UHFFFAOYSA-N 349.463 4.677 30 50 EJEA CC(C)(C)c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 4542510 ZQLMPMHVTTUBSB-UHFFFAOYSA-N 330.451 4.822 30 50 EJEA C=CC[C@]1(O)[C@H](C)[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239338947 LLVHGGXMXPNCGC-UDMCKFQASA-N 335.491 4.994 30 50 EJEA C=CCn1c([C@H](C)Oc2cc(Cl)ccc2Cl)n[nH]c1=S 19737334 HCUPGODPZSFEIH-QMMMGPOBSA-N 330.240 4.573 30 50 EJEA COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1C#N 1404347 MCHQNFDVMMHWQN-UHFFFAOYSA-N 337.322 4.515 30 50 EJEA C[C@@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)c4ccccc4C3=O)cc21 3471320 HRRBVDOQOKQBQJ-CQSZACIVSA-N 345.442 4.871 30 50 EJEA CCOc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1O 5006628 ZXHALRKJDTWTDF-CJLVFECKSA-N 332.403 4.963 30 50 EJEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccccc2Cl)c1C 4595687 SZQGFJBQOIKPJT-CIAFOILYSA-N 336.826 4.860 30 50 EJEA C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\Nc1ccccc1 12343313 NFDALGFEOASEIH-WSDLNYQXSA-N 335.329 4.522 30 50 EJEA C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257345626 DFRQHISHXQPKMU-ZCPXKWAGSA-N 328.496 4.826 30 50 EJEA C[C@@H]1C/C(=C/c2ccc(C#N)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1 253415761 WOCLVPJDTLLCMY-IYMQEILTSA-N 338.410 4.896 30 50 EJEA Cc1csc(C2(/N=C(/O)c3csc(C(C)(C)C)n3)CCC2)n1 329298878 LQMVGZYDKXDPHX-UHFFFAOYSA-N 335.498 4.590 30 50 EJEA C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1 55042658 KUGCXENANDGBQT-UHFFFAOYSA-N 331.872 4.535 30 50 EJEA CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 107454 LQCFCHBEGMRWQL-NRFANRHFSA-N 334.419 4.671 30 50 EJEA O=C(/C=C/c1ccccc1)c1cccc(C(=O)/C=C/c2ccccc2)n1 25692260 HQWFMKUWIIDOFJ-YXLFCKQPSA-N 339.394 4.874 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 1772491899 WYOKDIKHIXWWOC-GLRKZIRRSA-N 328.496 4.826 30 50 EJEA O=C1c2ccccc2N[C@H](c2ccc(-c3ccccc3Cl)o2)N1O 373607 HXANJCRVWXWNML-KRWDZBQOSA-N 340.766 4.556 30 50 EJEA N#Cc1ccc(-c2ccncc2)nc1SCc1ccccc1Cl 614367 AZNBPGRPHFHZQN-UHFFFAOYSA-N 337.835 4.961 30 50 EJEA O=C(C/C=N/OCc1ccc(Cl)cc1Cl)c1ccc(F)cc1 5252669 UPWABMACKSSMEA-DNTJNYDQSA-N 340.181 4.908 30 50 EJEA CCc1cccc(NC(=O)N2CCC[C@@H]2[C@@H](C#N)c2ccccc2)c1 437584923 UWMLDTNHPLVKSK-VQTJNVASSA-N 333.435 4.553 30 50 EJEA Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc2ccccc2nc1Cl 100103562 JXVTZKZNYGCNKR-VXLYETTFSA-N 325.755 4.855 30 50 EJEA O=C(/C=C/NCc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1 4565783 NIDKVAGDOLCQAR-CCEZHUSRSA-N 331.390 4.979 30 50 EJEA Cc1sc(NC(=O)CCc2ccc(C(C)C)cc2)c(C#N)c1C 20607715 YOLIPDHEVADVHH-UHFFFAOYSA-N 326.465 4.931 30 50 EJEA COc1ccc(C=Nc2ccc(NC3=NCC(C)(C)S3)cc2)cc1 252430716 GVIFGHURBHCNMK-UHFFFAOYSA-N 339.464 4.739 30 50 EJEA O=C1C(=CN(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 2561931 TUIIGWUWFSQAEG-UHFFFAOYSA-N 325.367 4.788 30 50 EJEA N#Cc1c(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)sc2c1CCCCCC2 101511707 HZTVMUPFFFOFAU-YDHLFZDLSA-N 328.481 4.653 30 50 EJEA Cc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C#N)sc3n2)cc1 614382 UONGXGWEGOAFRX-UHFFFAOYSA-N 333.338 4.744 30 50 EJEA C#CCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Cl)c1 216847614 KMNIMXWLQCTTRZ-UHFFFAOYSA-N 349.213 4.671 30 50 EJEA CCc1ccc([C@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)cc1 433037 YPORZJJBOCXJSY-MRXNPFEDSA-N 346.430 4.507 30 50 EJEA O=C(ON=C1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 2893310 NZKCAHSFXNCKLS-UHFFFAOYSA-N 333.774 4.930 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 256462710 UZROOFLUFHWOJQ-MMKZJUERSA-N 332.459 4.672 30 50 EJEA N#Cc1cc(CN2CC3(CCCC3)[C@@H]2c2ccccc2)c(F)cc1F 1875405844 PTJOKABRCNVZLB-FQEVSTJZSA-N 338.401 4.954 30 50 EJEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1 1382439 IRDCYHWGZWHFDM-UHFFFAOYSA-N 330.412 4.962 30 50 EJEA O=[N+]([O-])c1ccc(Cl)c(/C=N/c2cccc(Br)c2)c1 2164892 BQGDDFPGRDUXFF-LZYBPNLTSA-N 339.576 4.761 30 50 EJEA CCCCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1 2358091 PRCAEBAMTZMASP-LJQANCHMSA-N 343.467 4.675 30 50 EJEA O=C(/C=C/c1ccc(OC2CSC2)cc1)c1ccc(Cl)cc1 4851638 YKEBZPOIBZBTTI-XCVCLJGOSA-N 330.836 4.730 30 50 EJEA COc1ccc2c(c1)C(=O)/C(=C/c1ccccc1Br)CC2 480558 IRWODYDMECMAEM-GXDHUFHOSA-N 343.220 4.670 30 50 EJEA Cc1sc(NC(=O)Cc2cccs2)c(C#N)c1-c1ccccc1 1054240 LIBWCCMQSHZRIS-UHFFFAOYSA-N 338.457 4.838 30 50 EJEA COc1ccc(/N=C2\N=C(O)/C(=C\C=C\c3ccccc3)S2)cc1 9087573 NNOMJHNGSTYWMG-BDKUJZOCSA-N 336.416 4.983 30 50 EJEA CCCOc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 5738376 BXMXPYVWPKHONE-CPNJWEJPSA-N 344.484 4.659 30 50 EJEA COc1ccc(C=C2[C@H]3c4ccccc4[C@H]2[C@@]24O[C@@]32[C@H]2CC[C@H]4C2)cc1 257357701 PMPIRCUGWUADOY-SXTXCUFLSA-N 342.438 4.911 30 50 EJEA CN(C)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257356076 FOHROIQXEIGZAS-ZCPXKWAGSA-N 329.528 4.839 30 50 EJEA CC(O)=Nc1cccc(C(=O)N2CCC[C@H]2/C=C/c2ccccc2)c1C 328587948 LFXMDVHSQQUFCV-KQDNUWKFSA-N 348.446 4.921 30 50 EJEA Cc1cc(O[C@@H](C)C(O)=Nc2snc(C)c2C#N)ccc1C(C)C 328598511 MJTBDSLESZGYHQ-ZDUSSCGKSA-N 343.452 4.811 30 50 EJEA CC[C@H]1CC[C@H](C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1 238809296 OYZITXKNUGHHKV-UKIBZPOASA-N 333.431 5.347 30 50 EJEA in-vitro CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1848443622 JYYRDDFNMDZIIP-JQNMSPTPSA-N 328.496 4.970 30 50 EJEA C=CCn1c(SCc2cccc(F)c2)nnc1-c1ccccc1C 13330411 LEFRQBNSZCULSU-UHFFFAOYSA-N 339.439 4.871 30 50 EJEA N#Cc1sccc1-c1cccc(-c2ccn(Cc3cscn3)n2)c1 19799978 MPJPMHLYUFWYGB-UHFFFAOYSA-N 348.456 4.655 30 50 EJEA CCOc1ccc(/C=C/c2nc3c(s2)CCC[C@H]3/C(O)=N/C)cc1 328589718 CXDVIJWIXBUIHZ-SAAWKEMMSA-N 342.464 4.718 30 50 EJEA CC1=C(C(=O)/C=C/c2ccccc2[N+](=O)[O-])Sc2ccccc2N1 5567518 QQPVANXFZKNBAP-ZHACJKMWSA-N 338.388 4.626 30 50 EJEA CCOc1nc(-c2cccc(OC)c2)cc(-c2ccccc2)c1C#N 401065 APWXRSSYCMTHDK-UHFFFAOYSA-N 330.387 4.695 30 50 EJEA C=CCOc1ccccc1CN[C@H](C)c1cnn(-c2ccccc2)c1C 12708931 ZIJVEEFPDSXWIJ-QGZVFWFLSA-N 347.462 4.596 30 50 EJEA COc1cccc(/C=N/N=C2c3ccccc3-c3ccccc32)c1OC 255719 YTIGININNOJGNC-OEAKJJBVSA-N 342.398 4.556 30 50 EJEA C=CCc1cc(C=O)cc(OCC)c1OCc1ccccc1Cl 454411 VUTYXVLVKAVTEG-UHFFFAOYSA-N 330.811 4.859 30 50 EJEA Oc1ccccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F 2828632 UUISDYXPTYZQKD-UHFFFAOYSA-N 326.167 4.760 30 50 EJEA O=C1C=C(c2ccc(Cl)cc2)O/C1=C\C(=O)c1ccc(Cl)cc1 290232 LAHISJXGABGIKG-NVMNQCDNSA-N 345.181 4.700 30 50 EJEA C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc([N+](=O)[O-])cc1 4458994 OMEDJSNQXNWYLT-XDHOZWIPSA-N 338.392 4.554 30 50 EJEA COC(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C#N 2772696 BYLSIRJNLAQYHA-UHFFFAOYSA-N 327.192 4.772 30 50 EJEA C/C(O)=N/C/C(O)=N/Cc1ccc(-c2ccc(Cl)cc2)cc1F 328589030 YKXMBPVOXFAPIZ-UHFFFAOYSA-N 334.778 4.579 30 50 EJEA CC1(C)CC(=O)C=C(Nc2ccc(Br)c(Cl)c2)C1 449438 UMUQQXHCOSHPKS-UHFFFAOYSA-N 328.637 4.787 30 50 EJEA CCOc1ccc2ccccc2c1/C=C1\N=C(SC)SC1=O 458381 WJFIHHWZMUXXPQ-UVTDQMKNSA-N 329.446 4.572 30 50 EJEA O=C1C(Cl)=CC(=NSc2nc3ccccc3s2)C=C1Cl 2878908 UZZACIRINBUFOJ-UHFFFAOYSA-N 341.244 4.573 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccccc1 4898550 WWPKUGQERABLTG-IEEUGTCFSA-N 346.426 4.562 30 50 EJEA Cc1c(CCC(C)C)c(N2CCCC2)n2c(nc3ccccc32)c1C#N 85765 IBTXLFHYEDAFQA-UHFFFAOYSA-N 346.478 4.856 30 50 EJEA CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC3)cc1 72406679 CMAIBAODXIEAOV-QFIPXVFZSA-N 347.462 4.729 30 50 EJEA Cc1ccc(-c2nc(C#N)c(NC[C@@H]3C[C@H]3c3ccccc3)o2)cc1 1775975838 GQVGNVNXUQAJJL-ROUUACIJSA-N 329.403 4.737 30 50 EJEA C=CCN(CC=C)CCOc1ccc2ccccc2c1Br 20272690 MKEXBAVHECYDJG-UHFFFAOYSA-N 346.268 4.655 30 50 EJEA C=CCOc1c(Cl)cc(CN(C)[C@@H](C)c2ccon2)cc1Cl 55196813 YZVOFUASWZQCDC-NSHDSACASA-N 341.238 4.739 30 50 EJEA Cc1noc(C)c1CCC(O)=Nc1cc(Cl)c(Cl)cc1O 328592193 KZAUIQFJPFOITE-UHFFFAOYSA-N 329.183 4.525 30 50 EJEA CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 2748033 SEIGAFFUOCLZPJ-HUUCEWRRSA-N 334.345 4.538 30 50 EJEA C=CCc1ccccc1OCCSc1nc2ccc(N)cc2s1 5073375 JZKIAWAJYRKGHZ-UHFFFAOYSA-N 342.489 4.778 30 50 EJEA CN(c1oc([C@H]2C[C@H]2c2ccc(F)cc2)nc1C#N)C1CCCCC1 1775977584 ZSCRKLNZGDVQKA-IRXDYDNUSA-N 339.414 4.725 30 50 EJEA CCc1nc(SCc2cccnc2)c(C#N)c(C(F)(F)F)c1C 4624066 GASIUMWVPKQMSK-UHFFFAOYSA-N 337.370 4.530 30 50 EJEA CSc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 106678 MVPOFTSBDHOBMW-HXUWFJFHSA-N 336.460 4.994 30 50 EJEA O/C(=N\Cc1nc(-c2ccccc2)cs1)NC1(c2ccccc2)CC1 608804 JRBLARJGXZMKIU-UHFFFAOYSA-N 349.459 4.503 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(O)c1 1257988 QSEQNCIGXZQSGC-FQEVSTJZSA-N 334.419 4.614 30 50 EJEA C=CCc1ccccc1O[C@@]1(c2ccccc2)OC(=O)c2ccccc21 4131923 IVOAPOQXYQRGDG-QHCPKHFHSA-N 342.394 4.866 30 50 EJEA CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(Cl)cc1 13961048 MPKOJCUKGHXDMG-GIJQJNRQSA-N 344.818 4.644 30 50 EJEA CC(C)(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 20617343 DELDZCQTBKUTOE-LSDHHAIUSA-N 348.372 4.713 30 50 EJEA C=CCC1(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2C)CCC1 189107928 NOWMJBLRJDPGHA-UHFFFAOYSA-N 348.446 4.932 30 50 EJEA O=C1CCCC2=C1[C@@H](c1cccnc1)Nc1ccc3ccccc3c12 49964 TYGYPMLJUCPRRL-JOCHJYFZSA-N 326.399 4.908 30 50 EJEA CCCCOc1ccc(/C=N\N=C(/S)Nc2ccccc2)cc1 19793111 XQPUFCCVILNDLO-RGEXLXHISA-N 327.453 4.597 30 50 EJEA CSC1=N/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)S1 4755471 LRUXOUBDRGDOLY-WJDWOHSUSA-N 341.457 4.599 30 50 EJEA C=CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(CC)cc1 11718998 GKPVVIWUUBFHJP-HSZRJFAPSA-N 344.458 4.781 30 50 EJEA CCc1c(C)sc(NC(=O)c2ccc(OCC(C)C)cc2)c1C#N 442801 JDSMQAFMLMEBHZ-UHFFFAOYSA-N 342.464 4.778 30 50 EJEA O=C1SC(SCc2ccccc2Cl)=N/C1=C\c1ccco1 4660200 WQZVBSJYPYUDEP-JYRVWZFOSA-N 335.837 4.837 30 50 EJEA Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/c1ccncc1C#N 225552314 HDQXSCPCRMKAGC-BQYQJAHWSA-N 348.837 4.639 30 50 EJEA CCSC1=N/C(=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)S1 4755209 PUBWGRDAPQKIDR-LCYFTJDESA-N 333.409 4.809 30 50 EJEA C=CCn1c(NCc2ccc(N(CC)CC)cc2)nc2ccccc21 205957 KXVIXHRFXCBVHC-UHFFFAOYSA-N 334.467 4.681 30 50 EJEA C/C(N[C@H](C)[C@@H]1[C@H]2CC[C@H]3C[C@@H](C2)C[C@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 252693822 FTBDZFXCBOAPHD-SJKHULKDSA-N 327.512 4.556 30 50 EJEA biogenic Oc1ccc(Cl)cc1/C=N/N=C1c2ccccc2-c2ccccc21 235716 GSDHGVOQOPPMQU-WSDLNYQXSA-N 332.790 4.898 30 50 EJEA CCn1c2ccccc2c2cc(/C=N/c3ccc(C(N)=O)cc3)ccc21 2937838 OWEDGTRZGYMBTQ-ZVHZXABRSA-N 341.414 4.664 30 50 EJEA N#Cc1nc([C@H]2C[C@@H]2c2ccc(F)cc2)oc1NCc1ccccc1 1775977008 VFMZVYLPRMGJTK-SJORKVTESA-N 333.366 4.569 30 50 EJEA Cc1ccc2c3c(ccc2n1)NC1=C(C(=O)CCC1)[C@H]3c1ccccn1 141016 YVPMSDNAKOVTPI-QFIPXVFZSA-N 341.414 4.503 30 50 EJEA C=CCOc1c(Cl)cc(CNc2ccc(N(C)C)cc2)cc1OC 4649739 VYCYWJUKSYFPKJ-UHFFFAOYSA-N 346.858 4.592 30 50 EJEA C/C(=N\Nc1ccc(C#N)cc1)c1ccc(N2CCCCCC2)cc1 222152060 BQMSMPWLARJAOI-HAVVHWLPSA-N 332.451 4.775 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C 5158961 XDKYBPGIBVMHHB-KPKJPENVSA-N 338.403 4.511 30 50 EJEA biogenic,in-vitro N#Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(CC4CCC4)cc3)C2)cc1 2325828776 QTKADSPIVCKOSQ-HZCBDIJESA-N 344.458 4.577 30 50 EJEA N#Cc1cnc(Nc2ccc(Cl)cc2)c(C#N)c1Nc1ccccc1 977864 MADUPOSQLVHUCZ-UHFFFAOYSA-N 345.793 4.966 30 50 EJEA CC(=O)C1=CC[C@@H]2[C@H]3CC(C)=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357675 PIPYBRMLUCOTFE-BLKMGBSRSA-N 328.496 4.826 30 50 EJEA CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2/C(=N/Nc1ccccc1)C(F)(F)F 253487083 DMGQWPFEZYBJLJ-UFLJFAPMSA-N 338.373 4.658 30 50 EJEA C=CCc1ccc(OCCCCN2C[C@@H](C)C[C@H](C)C2)c(OC)c1 4914131 ZRNCPTILWBFYFU-ROUUACIJSA-N 331.500 4.561 30 50 EJEA CCc1cccc2c(C#N)cn(Cc3ccc(Br)cc3)c12 613269 NJIRTUMAFJSLAX-UHFFFAOYSA-N 339.236 4.886 30 50 EJEA C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccnc1 43761254 HHOXTTJMLUCQLP-RGVLZGJSSA-N 328.828 4.695 30 50 EJEA Cc1ccc(NCc2ccc(F)c(C#N)c2)cc1NC(=O)C(C)(C)C 124473872 RQEWAHYUUOCTFS-UHFFFAOYSA-N 339.414 4.603 30 50 EJEA CC(/C=N/N1CCN(c2ccc(Cl)cc2)CC1)=C\c1ccccc1 13115395 FQQMJEYRHKNNJV-TWNGPSNKSA-N 339.870 4.551 30 50 EJEA Cn1/c(=N/N=C2c3ccccc3-c3ccccc32)sc2ccccc21 13195101 PTVHAAXTWRFVGL-LNVKXUELSA-N 341.439 4.574 30 50 EJEA Cc1cccc(O[C@@H]2CCCC[C@@H]2/N=C(/O)[C@@H]2CCC(=O)[C@H](C)C2)c1 328964103 RNWVWHMBTGSZGG-ZTRFORPCSA-N 343.467 4.647 30 50 EJEA C=CCc1ccc(OCCCCN2C[C@H](C)C[C@@H](C)C2)c(OC)c1 4914135 ZRNCPTILWBFYFU-QZTJIDSGSA-N 331.500 4.561 30 50 EJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(O)cc1 45594 HMHPPHZICTXJOS-UHFFFAOYSA-N 342.402 4.679 30 50 EJEA Cc1ccc(/C=N/OC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1 2532681 FIDOIKMBFFPOCY-UFFVCSGVSA-N 336.313 4.905 30 50 EJEA N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCCC2 19797670 RVUCWKOWLSAUJI-UHFFFAOYSA-N 332.234 4.778 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CC[C@H](c3ccc(F)cc3)C1)C2 102324228 DJXLOXBHRXJHTJ-XGHQBKJUSA-N 327.443 4.524 30 50 EJEA Cc1cc2c(cc1C)N[C@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 4036912 NCIKIXIOZWWGIC-OAQYLSRUSA-N 347.462 4.920 30 50 EJEA O/C(Cc1ccsc1)=N/Cc1nc(-c2ccccc2F)cs1 328588021 MCWFDLWMPXAKSK-UHFFFAOYSA-N 332.425 4.710 30 50 EJEA O=C1C=C(Nc2ccc(Br)cc2)C[C@H](c2ccccc2)C1 434848 IGUVOJSWETYWPH-AWEZNQCLSA-N 342.236 4.892 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 90649894 UZROOFLUFHWOJQ-PTAHHKKXSA-N 332.459 4.672 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ncc(Cl)cc1Cl)C2 100261600 NBHNPIBOELDRAF-MGPLVRAMSA-N 325.239 4.709 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254347132 FRCNDHZJYALSFS-RQEUSYDHSA-N 328.496 4.539 30 50 EJEA CC(C)c1ccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)cc1 1740220 RAVKBAUXCHBRHE-PXLXIMEGSA-N 341.886 4.620 30 50 EJEA CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 85626531 UFMHYBVQZSPWSS-VQTJNVASSA-N 329.569 4.928 30 50 EJEA in-vitro CC(=O)Nc1sc(C)c(-c2ccc(Cl)cc2Cl)c1C#N 13327991 QEZZJKGLHRDYDI-UHFFFAOYSA-N 325.220 4.860 30 50 EJEA O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)-c1ccccc1C2 4949689 VSWUXPZUDIOPRQ-VQHVLOKHSA-N 331.327 4.655 30 50 EJEA C=CCn1c(S)nnc1-c1csc(C)c1-c1ccc(C)cc1 17067127 MXKJVJHYAGCBER-UHFFFAOYSA-N 327.478 4.765 30 50 EJEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 254846258 UWBICEKKOYXZRG-CJBPLUAASA-N 342.479 4.594 30 50 EJEA CCCc1cc(NCc2ccco2)n2c(nc3ccccc32)c1C#N 409562 NODPIXURQJQXAZ-UHFFFAOYSA-N 330.391 4.517 30 50 EJEA OCC#Cc1csc(-c2c(-c3ccccc3)ncn2C2CC=CC2)c1 65387284 IQBLIJNTXLWXCS-UHFFFAOYSA-N 346.455 4.514 30 50 EJEA CO/N=C/c1ccc(SCc2ccccc2Cl)c([N+](=O)[O-])c1 3028620 PKQZVMOZJQUXFV-RQZCQDPDSA-N 336.800 4.521 30 50 EJEA CCC(CC)n1ncc(C(=O)Nc2ccc(CC#N)cc2Cl)c1C 408519793 ADVOWGWLKYZYRA-UHFFFAOYSA-N 344.846 4.524 30 50 EJEA Cc1cccc2c1[C@H](C)/C(=C\c1cnc(-c3cccnc3)s1)C2=O 2325717372 FYLYPGMFSDFIHE-LFMVTYOGSA-N 332.428 4.897 30 50 EJEA Cc1ccc(-c2c(C)sc(NC(=O)c3cccnc3)c2C#N)cc1C 13328082 UBUZVZFQYGFCEN-UHFFFAOYSA-N 347.443 4.859 30 50 EJEA C=CCC1(C(=O)N2CCC(c3nc4cccc(C)c4o3)CC2)CCC1 190745317 IDDHYMICVZMUDK-UHFFFAOYSA-N 338.451 4.589 30 50 EJEA CC(C)(C#N)c1ccccc1COc1ccc(-c2nncs2)cc1 439185082 CMMONOHMGGYFMX-UHFFFAOYSA-N 335.432 4.585 30 50 EJEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)cc1 5968886 HTRBKRCUQHNRDR-DJKKODMXSA-N 346.818 4.591 30 50 EJEA Cc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 5682456 SQTDGQOHRFSBJZ-MDWZMJQESA-N 332.355 4.703 30 50 EJEA C=C1C[C@@H]2CC[C@H](C1)N2C(=O)Nc1cccc(Oc2ccncc2)c1 666063421 UDWYYGUDBZBKGB-CALCHBBNSA-N 335.407 4.589 30 50 EJEA Cc1ccc(SCCc2cc[n+](CC(=O)c3ccccc3)cc2)cc1 2913541 HACBPJGQESTUMV-UHFFFAOYSA-N 348.491 4.500 30 50 EJEA O=C1CCCC2=C1[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 5068902 LNRWVRSKPSBSSA-HXUWFJFHSA-N 326.399 4.799 30 50 EJEA CCCCCCCCNC(=O)c1cccnc1Nc1ccccc1 1762041 CZOLXLXMMORWTE-UHFFFAOYSA-N 325.456 4.916 30 50 EJEA COc1cccc(/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c1OC 4582694 DHIUJAWYTITWSU-CLFYSBASSA-N 337.202 4.907 30 50 EJEA CC(C)c1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1 15016032 MQWXEMBNOSTOSC-BOPFTXTBSA-N 340.423 4.841 30 50 EJEA C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccncc1 1423814 BMTLKCFSIGOQAA-UHFFFAOYSA-N 339.402 4.535 30 50 EJEA O=C1/C(=N\O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccccc1 2518985 KTYRRPGIAHUNMG-KKPVDXMRSA-N 339.394 4.794 30 50 EJEA COc1cc(OC)c(N=Cc2c(O)ccc3ccccc23)cc1Cl 254403341 GNCOPYUPLGOZEE-UHFFFAOYSA-N 341.794 4.967 30 50 EJEA O=C(/C=C/Nc1cccc(Br)c1)c1ccc(Cl)cc1 15774365 PPHGPKCQJPFHKJ-CMDGGOBGSA-N 336.616 4.911 30 50 EJEA O=C(/C=C\c1ccccc1)c1cncc(C(=O)/C=C\c2ccccc2)c1 33416838 QYNXGJWHULMPBU-XSYHWHKQSA-N 339.394 4.874 30 50 EJEA C[C@@H](/N=C(/O)Cc1cccnc1)c1ccc(-c2cccc(C#N)c2)cc1 328587234 KUOGYETWFKYMJK-MRXNPFEDSA-N 341.414 4.880 30 50 EJEA CC(C)[C@@H](c1ccc(F)cc1)N(C)CCCC1(C#N)CCOCC1 241720892 QTEFNPORNMJOEQ-IBGZPJMESA-N 332.463 4.555 30 50 EJEA CCCCCCCCCc1cc(C(N)=O)nc(SCCCC)n1 100698539 CJLJFGJJLRVOCV-UHFFFAOYSA-N 337.533 4.761 30 50 EJEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)=O)cc2)c1 454732 KVPRBCIDOLBJJL-UHFFFAOYSA-N 336.435 4.979 30 50 EJEA CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 2748032 SEIGAFFUOCLZPJ-GJZGRUSLSA-N 334.345 4.538 30 50 EJEA Cc1ccc2c(c1)N[C@@H](c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 5218519 ADXGKBPDKFJOLL-FQEVSTJZSA-N 333.435 4.612 30 50 EJEA CC1(C)OB(c2ccc(Oc3ccc(Cl)cc3F)cc2)OC1(C)C 206232562 DAKZJAWSROTEHE-UHFFFAOYSA-N 348.610 4.571 30 50 EJEA Cc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccnc3)cc2)cc1 4797673 XLHNHOAQEXCUNV-AWNIVKPZSA-N 342.398 4.538 30 50 EJEA CC(C)[Si](C(C)C)(C(C)C)n1ccc(B2OC(C)(C)C(C)(C)O2)c1 169743541 GWFIZBYDIHGZRJ-UHFFFAOYSA-N 349.400 4.811 30 50 EJEA in-vitro C=C(C)CSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2 5246870 ZKMCGBODKAQJJC-UHFFFAOYSA-N 326.465 4.663 30 50 EJEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 8437621 YRXOQXUDKDCXME-YIVRLKKSSA-N 327.553 4.527 30 50 EJEA endogenous,in-man COc1ccccc1[C@H](C#N)N(C(=O)c1ccccc1)c1ccccc1 71770845 OMKHQWIATHKKCX-FQEVSTJZSA-N 342.398 4.607 30 50 EJEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cccc(-c2ccncc2)c1 125554082 MGBZFRUFYUMMDH-RMKNXTFCSA-N 330.343 4.553 30 50 EJEA C=CCn1c(-c2ccc(OC)cc2)csc1=Nc1ccc(C)cc1 252669714 ILOUPJVQWYHMHV-UHFFFAOYSA-N 336.460 4.952 30 50 EJEA O=C(O/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1Cl 2097689 DRHRFNKHNJUZDY-AWQFTUOYSA-N 327.689 4.550 30 50 EJEA N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCc1cccnc1 8419398 XXVVULDVCDNDCI-UHFFFAOYSA-N 335.354 4.537 30 50 EJEA C=CCCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 12477768 YIOQQXDIGGWUSF-OAQYLSRUSA-N 347.458 4.741 30 50 EJEA Clc1ccc(N2CCN(/N=C/c3cccc4ccccc34)CC2)cc1 1740063 UUVMUEFUTNKDEB-XQNSMLJCSA-N 349.865 4.649 30 50 EJEA CCCCCCCCC[C@@H](O)CCCCCCCC(=O)OCCO 101683466 VPXCRGSFNXYSBO-LJQANCHMSA-N 344.536 4.754 30 50 EJEA O=C1CCC2=C1[C@H](c1ccc(O)cc1)c1c(ccc3ccccc13)N2 5067928 QCCMXOOWEQFQLM-HXUWFJFHSA-N 327.383 4.720 30 50 EJEA C=CCc1ccc(OCCCOc2ccc(C)c(C)c2)c(OC)c1 2985930 UCSRZJUQEJZBAV-UHFFFAOYSA-N 326.436 4.888 30 50 EJEA O=C1CCC2=C1[C@@H](c1ccc(O)cc1)c1c(ccc3ccccc13)N2 5067922 QCCMXOOWEQFQLM-FQEVSTJZSA-N 327.383 4.720 30 50 EJEA N#Cc1ccc(Oc2nnc(Cc3ccccc3)c3ccccc23)cc1 1384851 IVJBISCDKUDSHD-UHFFFAOYSA-N 337.382 4.885 30 50 EJEA CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@@H]4C=C(O)CC[C@]4(C)[C@@H]3CC[C@]12C 257346330 YJSXWOYIDNPTIW-IRYZXUJRSA-N 344.495 4.808 30 50 EJEA O=[N+]([O-])c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1 4401928 ZMPSVRONWFYITH-RCCKNPSSSA-N 331.375 4.636 30 50 EJEA CCOc1ccc(N=Cc2cc(Cl)c(OCC)c(OC)c2)cc1 250634124 OOQWGUVWAYDLPO-UHFFFAOYSA-N 333.815 4.897 30 50 EJEA C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@H](OC)[C@@H]1C3 1772820466 OGFJKOZDMWYQDJ-KLSAVCNVSA-N 330.468 4.585 30 50 EJEA Cc1ccc(C2CC(=O)C(=CNc3ccc(C)c(C)c3)C(=O)C2)cc1 177926 XRRNILZHHLKJPZ-UHFFFAOYSA-N 333.431 4.623 30 50 EJEA COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-] 4997258 HYJYGZKGXYSJHG-RCCKNPSSSA-N 347.374 4.776 30 50 EJEA CCCCCCCCC[C@H](O)CCCCCCCC(=O)OCCO 101683463 VPXCRGSFNXYSBO-IBGZPJMESA-N 344.536 4.754 30 50 EJEA CCOc1ccc2ccccc2c1/C=C1\N=C(SCC)SC1=O 2073586 UEDXOYSHTUGJHG-PTNGSMBKSA-N 343.473 4.962 30 50 EJEA N#Cc1cnn2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc12 20616556 PTBGADOQFLAPJN-UHFFFAOYSA-N 339.132 4.512 30 50 EJEA Cc1ccc([C@H](CCCC#N)NC[C@@H]2CCCO[C@@H]2C(C)C)cc1 225425316 HRKIAYRJMPVMFS-PCCBWWKXSA-N 328.500 4.771 30 50 EJEA CCOc1cccc([C@@H]2C[C@H]2Nc2nc3ccccc3c(C)c2C#N)c1 1875336733 FPXABIPIWFOKNK-GHTZIAJQSA-N 343.430 4.782 30 50 EJEA C/C(=C\C(=O)c1ccc(C)o1)Nc1ccc(Br)c(C)c1 5041382 KWGHFPMDYXPCNN-PKNBQFBNSA-N 334.213 4.858 30 50 EJEA C=CC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@H]1C 239338946 LLVHGGXMXPNCGC-NQDIBGKZSA-N 335.491 4.994 30 50 EJEA C[C@@H](CCC#N)Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 253416142 XOFHXHMRTYQOKQ-LBPRGKRZSA-N 337.452 4.546 30 50 EJEA Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(C#N)cc3)n2)c1 191256 ZWWMWLOGEMIHSL-UHFFFAOYSA-N 333.416 4.551 30 50 EJEA CCc1ccc([C@@H]2CC(O)=C3C(=O)CC(C)(C)C=C3C2(C#N)C#N)cc1 433038 YPORZJJBOCXJSY-INIZCTEOSA-N 346.430 4.507 30 50 EJEA Cc1nc(-c2cccc(Cl)c2Cl)sc1C(=O)/C=C/N(C)C 43798964 UMTYDYDZWSVIJE-BQYQJAHWSA-N 341.263 4.683 30 50 EJEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccc1 45595 HYNLGAFCVPBZGG-UHFFFAOYSA-N 340.430 4.842 30 50 EJEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2 182859 NUQXBDNWMNKSSV-ASSNKEHSSA-N 346.386 4.852 30 50 EJEA O=C(NCc1ccc(Cl)cc1)c1ccc(C#Cc2ccccc2)cc1 2816149 SWPBOYWILWZPNP-UHFFFAOYSA-N 345.829 4.670 30 50 EJEA Cc1cc2c(cc1C)N[C@@H](c1cccnc1)C1=C(CC(C)(C)CC1=O)N2 4036903 NCIKIXIOZWWGIC-NRFANRHFSA-N 347.462 4.920 30 50 EJEA N#Cc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(F)c1 4857626 MONVINVIWYOWCE-UHFFFAOYSA-N 346.361 4.529 30 50 EJEA Cc1ccc(C(=O)/C=C/Nc2ccc(F)cc2Br)cc1 458765 HLYUSEBOGNPSQY-CMDGGOBGSA-N 334.188 4.705 30 50 EJEA COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 16692959 AALRMFYQWJBGLW-VXLYETTFSA-N 343.839 4.918 30 50 EJEA C=CC[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 257345624 DFRQHISHXQPKMU-OGDHSWOFSA-N 328.496 4.826 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257359314 ZNWOYQVXPIEQRC-OIZKZSSLSA-N 330.512 4.763 30 50 EJEA Cc1nn(Cc2ccccc2)c(C)c1/C=C1\Sc2ccccc2C1=O 16212413 SFRJTSDEALTQMV-NDENLUEZSA-N 346.455 4.878 30 50 EJEA CCCCCCCCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1 97950861 CAQMWPQNCXPVRA-UHFFFAOYSA-N 336.432 4.962 30 50 EJEA N#Cc1cnn2c1N[C@@H](c1ccc3ccccc3c1)C[C@@H]2C(F)(F)F 2747944 KTMODFAARXPDQS-HZPDHXFCSA-N 342.324 4.568 30 50 EJEA N#Cc1cccnc1Oc1ccc(Cl)c(CN2CCCC2)c1Cl 67756742 FTZOGKRFUHXKBG-UHFFFAOYSA-N 348.233 4.648 30 50 EJEA N#Cc1c(N)nc2oc3ccccc3c3cc(-c4ccccc4)nc1c23 5731519 JGSZSIAPBJSHNB-UHFFFAOYSA-N 336.354 4.650 30 50 EJEA C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(Cl)cc1 454221 IEUQVOJFMFUAJA-UHFFFAOYSA-N 330.811 4.859 30 50 EJEA Cc1ccc(/N=C(\O)Oc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 4799781 GFVKDQAKVNSIJI-UHFFFAOYSA-N 341.150 4.835 30 50 EJEA Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C\c1ccc(N(C)C)cc1 131453 GLGYDQXINMDWDW-BRLDMJBGSA-N 344.462 4.702 30 50 EJEA C=CCc1ccc(OCCCCn2cnc3ccccc32)c(OC)c1 5049126 ZGTQPUHZMOTSKE-UHFFFAOYSA-N 336.435 4.633 30 50 EJEA N#CCOc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 1915109 TZNHWAJKHQVWAW-UHFFFAOYSA-N 343.338 4.641 30 50 EJEA CC(C)(/C=N/OCc1ccc([N+](=O)[O-])cc1)Sc1ccccc1 3134246 PKSHAZPEPZTDMI-QGOAFFKASA-N 330.409 4.668 30 50 EJEA CSc1nc(Nc2ccc(C)cc2)c(C#N)c(-c2ccccc2)n1 8614956 IOGSSEPIFAEGHQ-UHFFFAOYSA-N 332.432 4.789 30 50 EJEA N#Cc1nc([C@@H]2C[C@H]2c2ccc(F)cc2)oc1NCCc1ccccc1 1775976198 PHZQJYITXQUXGP-ZWKOTPCHSA-N 347.393 4.611 30 50 EJEA O=C1c2ccccc2N[C@@H](c2ccc(-c3ccccc3Cl)o2)N1O 373610 HXANJCRVWXWNML-QGZVFWFLSA-N 340.766 4.556 30 50 EJEA C=CCSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)S1 4845315 PLLKFOYZAGAVMG-WDZFZDKYSA-N 330.261 4.883 30 50 EJEA COc1cc(/N=C/c2c(O)ccc3ccccc23)c(OC)cc1Cl 86040465 NHURGBBCGMDYHQ-SRZZPIQSSA-N 341.794 4.967 30 50 EJEA C=CCn1c(S)nnc1-c1cc(-c2ccccc2)nc2ccccc12 5899389 GAAMMPVKKCDGCD-UHFFFAOYSA-N 344.443 4.635 30 50 EJEA C=CC[C@@]1(C#N)C(S)=NC(C)=C(C(C)=O)[C@H]1c1ccc(Cl)cc1 4020040 RAACWZDSRFHLJL-AEFFLSMTSA-N 344.867 4.715 30 50 EJEA CN(C)c1cc(/N=C2\CCCN2Cc2ccccc2)c2ccccc2n1 4955412 OCUTXXVGUXRQKL-DARPEHSRSA-N 344.462 4.627 30 50 EJEA Cc1ccc(N(CCC#N)C(=O)c2cc(-c3ccccc3)no2)cc1C 112286568 UMMNXUNAJHADDK-UHFFFAOYSA-N 345.402 4.519 30 50 EJEA CC(C)=C1Oc2c(ccc3c2[C@H](C2CCCCC2)CC(=O)O3)C1=O 217597023 HVIGIMNFKLQKOO-AWEZNQCLSA-N 326.392 4.529 30 50 EJEA biogenic Cc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12 5681137 GDTNNSXRMGINAU-UHFFFAOYSA-N 338.430 4.986 30 50 EJEA C=CCn1c(N[C@@H](C)c2cc(Cl)ccc2O)nc2ccccc21 617401 AJUQPKSBJYBNTO-LBPRGKRZSA-N 327.815 4.754 30 50 EJEA CC(C)[C@@H]1CCCCN1C(=O)Nc1cccc(C#Cc2ccccn2)c1 170600057 XYXCUHCPGLKTRH-NRFANRHFSA-N 347.462 4.524 30 50 EJEA CC(=O)C1=CC[C@@H]2[C@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357676 PIPYBRMLUCOTFE-GKRVOVRLSA-N 328.496 4.826 30 50 EJEA COc1ccc2c(c1)C(=O)/C(=C/c1ccc(Br)cc1)CC2 439602 XJPZKENTSBNCKW-GXDHUFHOSA-N 343.220 4.670 30 50 EJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1Cl 2304353 HXISZTRXLVJJKN-GIJQJNRQSA-N 349.246 4.797 30 50 EJEA CC/C(CCc1ccc(Br)cc1)=N\OCc1cccnc1 2325749960 WNCWCDWRVQDMIC-LVZFUZTISA-N 347.256 4.760 30 50 EJEA COc1ccc(/C=N/Nc2sncc2-c2ccc(Cl)cc2)cc1 22591369 BFCXVVKPHRXHOA-VXLYETTFSA-N 343.839 4.918 30 50 EJEA CCCCCCCCOc1cc(N)c([N+](=O)[O-])cc1Br 100007536 XPZPTCBPSUTRHV-UHFFFAOYSA-N 345.237 4.679 30 50 EJEA in-vitro O=C(O)c1ccc(NC2=C(c3ccccc3)C(=O)c3ccccc32)cc1 2543657 PDHCVKKCVRJMKY-UHFFFAOYSA-N 341.366 4.562 30 50 EJEA N#Cc1nc(-c2ccccc2)oc1N(Cc1ccco1)Cc1ccco1 170623735 NCYGORXPNZERDP-UHFFFAOYSA-N 345.358 4.606 30 50 EJEA COc1ccc([C@@H](C#N)c2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 153412 HBKKACMTMUNMJH-NRFANRHFSA-N 345.373 4.721 30 50 EJEA COc1ccc(N/C(C)=C/C(=O)c2ccc(Br)cc2)cc1 6492571 CBGNQLGZLNOBEZ-VAWYXSNFSA-N 346.224 4.656 30 50 EJEA FC(F)Oc1ccc(N/C(S)=N\Cc2ccccc2)cc1Cl 13468999 CLBLKMZGYXJFIP-UHFFFAOYSA-N 342.798 4.839 30 50 EJEA Cc1ccc(Sc2oc(-c3cccc4ccccc34)nc2C#N)cc1 238950423 XZEJIYPXDKRKOI-UHFFFAOYSA-N 342.423 5.826 30 50 EJEA C[C@@]12CCC3(CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C=O)CC[C@H]12)OCCO3 257346568 SHBDEYQGGFCLQI-WSBLSWJJSA-N 344.495 4.507 30 50 EJEA OC(=Nc1ccc2c(c1)OC1(CCCC1)O2)c1cccnc1C1CC1 329341245 RZIGCPWXNBQZPZ-UHFFFAOYSA-N 336.391 4.637 30 50 EJEA COc1cccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1O 4794914 ODVBZPGFVOPVLI-DNTJNYDQSA-N 329.705 4.824 30 50 EJEA N#Cc1ccccc1-c1c(-c2ccccc2)ncn1[C@@H]1CCSC1 65386445 COCLBZVNDFVDDS-QGZVFWFLSA-N 331.444 4.767 30 50 EJEA CCc1cccc(NC(=O)N2CCC[C@H]2[C@@H](C#N)c2ccccc2)c1 437584921 UWMLDTNHPLVKSK-PMACEKPBSA-N 333.435 4.553 30 50 EJEA Cc1cccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)c1 344326 FWEKJCQEKAGYDH-UHFFFAOYSA-N 338.414 4.900 30 50 EJEA CCO/N=C(\CC)C1=C(O)C[C@H](c2c(C)cc(C)cc2C)CC1=O 100043559 DQFPEYARZIQXRM-SSPLZPMDSA-N 329.440 4.673 30 50 EJEA in-vitro O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc3ncccc3c12 89212 FNKTUJOPVMRUQM-JOCHJYFZSA-N 342.398 4.614 30 50 EJEA N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2 244029 WQGDQGAFSDMBLA-UHFFFAOYSA-N 332.428 4.904 30 50 EJEA in-vitro O=C1CC2(CCCCC2)CC(=O)C1=CNc1cccc2c(O)cccc12 170063719 YSXCVZQIZAEPBG-UHFFFAOYSA-N 349.430 4.724 30 50 EJEA C=C(C)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 2544559 FJFPDJZLJSOELU-UHFFFAOYSA-N 342.855 4.651 30 50 EJEA COc1ccc(N[C@@H](C#N)c2ccccc2OCc2ccccc2)cc1 530707 ZJAGOXOQBYLFBQ-NRFANRHFSA-N 344.414 4.951 30 50 EJEA N#Cc1ccc(Oc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 316568 SCEZHJHFMUMVQA-UHFFFAOYSA-N 346.342 4.838 30 50 EJEA C=CCOc1ccc(CNCc2ccccc2Cl)cc1OCC 2860780 PSTZDFKKZLDUFO-UHFFFAOYSA-N 331.843 4.593 30 50 EJEA COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3)C2=O)c1 4611876 QZHAPKOWNOKGFV-KLCVKJMQSA-N 334.415 4.924 30 50 EJEA CCCCCCCCCCCCCC[N+](C)(C)CCOCCO 100684628 XKOHZCALNKCRTI-UHFFFAOYSA-N 330.577 4.773 30 50 EJEA C=CCn1c(SCc2cccc(F)c2)nnc1-c1cccs1 523759 FZMVMKOYSUSHRA-UHFFFAOYSA-N 331.441 4.624 30 50 EJEA C/C(=N\NC(=S)Nc1ccccc1)c1ccc(Cl)c(Cl)c1 4955582 ACGFNHMOWGLWRG-VXLYETTFSA-N 338.263 4.704 30 50 EJEA CCCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1OCC 5072997 KIKVBDCXGCPZGI-VZUCSPMQSA-N 328.383 4.909 30 50 EJEA C/N=C(/S)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1 13468856 VFFOKZZMLPKPMY-KRWDZBQOSA-N 343.883 4.715 30 50 EJEA Oc1ccc2ccccc2c1C=NN=Cc1c(O)ccc2ccccc12 254523623 SYRBOMODLUADBZ-UHFFFAOYSA-N 340.382 4.857 30 50 EJEA C[C@H](CO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 256518048 ZNWOYQVXPIEQRC-DOHUHWCYSA-N 330.512 4.763 30 50 EJEA COc1ccc(/C=C2\CCC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1 22342435 OLCJJPNQNVFAOX-MXWIWYRXSA-N 347.458 4.981 30 50 EJEA COc1cccc(/C=C/c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)c1 4867801 DUJAPEPXKWFEBN-RUMSDORHSA-N 345.402 4.898 30 50 EJEA Cc1ccc(Cn2c(/N=C/c3ccccc3O)nc3ccccc32)cc1 255331 PYMORHQBGLNIKU-OEAKJJBVSA-N 341.414 4.849 30 50 EJEA N#Cc1c(-c2cccnc2)cc(-c2ccc(Cl)cc2Cl)nc1N 33524523 OIJKHMJIEDOFNW-UHFFFAOYSA-N 341.201 4.571 30 50 EJEA CC(C)(C)c1cc(/C=N/[C@@H](CO)C(C)(C)C)c(O)c(C(C)(C)C)c1 5017902 QBLAJFNGSINFEB-QQZPLFJDSA-N 333.516 4.813 30 50 EJEA Cc1ccc(O)c([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 90267 QEHZDRWLINJKEE-NRFANRHFSA-N 348.446 4.923 30 50 EJEA CCOC(=O)[C@H]1C(=O)C=C(/C=C\c2ccccc2)C[C@H]1c1ccccc1 39941809 WWPKUGQERABLTG-GJPQORRPSA-N 346.426 4.562 30 50 EJEA C=C(C)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1 71773453 UTYRFBWBJRYRSO-UHFFFAOYSA-N 327.427 4.671 30 50 EJEA N#Cc1cccc2c1CC[C@H]2N[C@H]1CC2(CCC2)Oc2ccccc21 1875299053 WZPRPEOCTFOACG-UXHICEINSA-N 330.431 4.582 30 50 EJEA COC(=O)/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C 22061782 VTSFDGSDUILKPM-ZTXQEUQPSA-N 328.452 4.870 30 50 EJEA in-vitro CCSC1=N/C(=C\c2ccc(OC)c3ccccc23)C(=O)S1 4845314 DEMFYTANDOLYGC-UVTDQMKNSA-N 329.446 4.572 30 50 EJEA Clc1ccc2c(c1)N(CC/N=C1\CCCN1)c1ccccc1S2 96027776 QUOKHQQQBLSOKL-UHFFFAOYSA-N 343.883 4.725 30 50 EJEA C=CCc1cccc(C(C)C)c1NC(=O)N1CCOCC2(CCC2)C1 240465799 GAIAUSAIMOVWRQ-UHFFFAOYSA-N 342.483 4.573 30 50 EJEA Cc1ccc([C@@H](O)c2ccccn2)cc1N=C(O)C[C@H](C)C(C)C 328591540 YZZMVEPKZCCJKW-MGPUTAFESA-N 326.440 4.742 30 50 EJEA N#C[C@H](CC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1 1397653 FCYNMFFUNQQEJR-ZDUSSCGKSA-N 348.627 4.983 30 50 EJEA COc1ccc(-c2cc(-c3cccc(Cl)c3)c(C#N)c(N)n2)cc1 20389373 HVIBREHQEGYIGG-UHFFFAOYSA-N 335.794 4.531 30 50 EJEA Cc1ccc(-c2c(C)sc(NC(=O)c3cccnc3)c2C#N)cc1 13327723 RNSDBVVXBAKDCA-UHFFFAOYSA-N 333.416 4.551 30 50 EJEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccccc1F 6492574 JGGWGBKGUJPSHM-ZHACJKMWSA-N 334.188 4.787 30 50 EJEA Cc1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1 135287 CORYUDHTPTWHFX-UHFFFAOYSA-N 338.414 4.900 30 50 EJEA C=C1CCc2ccccc2N1C1CCN(c2ccc(OC)cc2)CC1 399767 IAIVJFMCQHJTGQ-UHFFFAOYSA-N 334.463 4.631 30 50 EJEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccco1)Nc1ccccc1N2 4663511 NUQXBDNWMNKSSV-ZSEKCTLFSA-N 346.386 4.852 30 50 EJEA C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccccc1 4863162 MEBSBNKWSNUCMP-PXLXIMEGSA-N 328.419 4.627 30 50 EJEA CCCCCCCC(=O)CCCC(=O)Nc1ccc(C(C)=O)cc1 100288285 KLOOWJFBESMKDI-UHFFFAOYSA-N 331.456 4.928 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-])C2 100770168 FVARSWRSCSCKGL-IFXJQAMLSA-N 328.412 4.533 30 50 EJEA N#Cc1c([C@H](C#N)c2ccccc2)cccc1[C@H](C#N)c1ccccc1 1397751 DMNVMXPIBQUCCD-FGZHOGPDSA-N 333.394 4.869 30 50 EJEA N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccc(Cl)cc1 2550244 FVTJAQOLXHOODH-UHFFFAOYSA-N 327.746 4.618 30 50 EJEA C=C(C)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 465087 KQGMXQDFYCCHHU-UHFFFAOYSA-N 338.359 4.549 30 50 EJEA biogenic C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95719243 FYQFWFHDPNXORA-UHFFFAOYSA-N 346.086 4.911 30 50 EJEA in-vitro C[C@@H](N[C@@H](CCC#N)c1ccccc1)c1ccc(Br)o1 193039250 JOJHIISJKFCYPU-OCCSQVGLSA-N 333.229 4.738 30 50 EJEA C=CCc1ccc(OC(=O)Nc2cc(Cl)ccc2OC)c(OC)c1 399640 GRIOJZIWVOXNKF-UHFFFAOYSA-N 347.798 4.697 30 50 EJEA CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1O 19809364 UEAHDUBSCAKXQU-DHDCSXOGSA-N 332.808 4.774 30 50 EJEA CC(=O)[C@@H]1[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 256438890 JYYRDDFNMDZIIP-JTFLOQLGSA-N 328.496 4.970 30 50 EJEA O=C1CCCC2=C1C(c1cccc3ccccc13)C1=C(CCCC1=O)N2 439707 SMQARLDWCNGEOG-UHFFFAOYSA-N 343.426 4.541 30 50 EJEA C=CCc1cc(C(=O)Nc2c(Cl)cccc2Cl)ccc1OC 14399201 UOLSBSPYKMXXJE-UHFFFAOYSA-N 336.218 4.983 30 50 EJEA Cc1ccc(C)c(CSc2nc(O)c(C#N)c(C3CCCC3)n2)c1 84668762 QLLWRTHDHRGHQZ-UHFFFAOYSA-N 339.464 4.621 30 50 EJEA in-vitro CCc1ccc([C@@H]2CCCCCN2CCCC2(C#N)CCOCC2)o1 225627178 YPWTXVICAOWJPW-IBGZPJMESA-N 344.499 4.860 30 50 EJEA CO/N=C/c1ccc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 3028628 GUECCVXLVWEVRO-RQZCQDPDSA-N 336.800 4.521 30 50 EJEA N#Cc1ccc(Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1 621643 GWXHYBARMWGLIO-UHFFFAOYSA-N 342.423 4.854 30 50 EJEA C=CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(CC)cc1 11719005 GKPVVIWUUBFHJP-QHCPKHFHSA-N 344.458 4.781 30 50 EJEA CC(O)=Nc1cc(-c2nc(-c3ccc(F)cc3F)cs2)ccn1 328593526 DXPHGDSOGSKBKW-UHFFFAOYSA-N 331.347 4.758 30 50 EJEA CCCCCCCN(C)C(=O)CCC(=O)N(C)CCCCCCC 100314079 CBEVANLIGJVSHZ-UHFFFAOYSA-N 340.552 4.624 30 50 EJEA C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H](OC)OC1=O 200058134 BQAWJLFWEBGZIH-WKUFMWBISA-N 330.468 4.797 30 50 EJEA biogenic Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)c1 6860640 GBBRDAYSUNIHIG-FYJGNVAPSA-N 344.443 4.952 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358534 UZROOFLUFHWOJQ-OQINTAEXSA-N 332.459 4.672 30 50 EJEA CCCCCCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 5502300 YKAYFNVROVMEIT-RCCKNPSSSA-N 325.408 4.880 30 50 EJEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 2299997 TULKAGVGEUTIOV-FMIVXFBMSA-N 330.771 4.755 30 50 EJEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccccc1 4898552 WWPKUGQERABLTG-QHEGHOSLSA-N 346.426 4.562 30 50 EJEA N#C[C@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 153416 NSLYLZYECDXPAV-FQEVSTJZSA-N 333.337 4.851 30 50 EJEA N#CC1(c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)CCCC1 616714 IMOZJGYDOWZLGM-UHFFFAOYSA-N 338.838 4.857 30 50 EJEA O=C1CCCC(=O)C1=CNc1ccc(Oc2ccc(Cl)cc2)cc1 310339 MBMLPFJVXHPGQZ-UHFFFAOYSA-N 341.794 4.750 30 50 EJEA O=C1C(O)=C(C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 402489 JGRAYGISABXFIP-UHFFFAOYSA-N 340.378 4.710 30 50 EJEA O=C1/C(=C/c2cccc(Br)c2)CSc2sccc21 1403630 QKPWTEZXHITEDD-UXBLZVDNSA-N 337.263 4.883 30 50 EJEA CSC1=N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)S1 4907465 WXKNWHFOAVRJAQ-WQLSENKSSA-N 335.837 4.933 30 50 EJEA COc1ccc(/C=N/N=C2c3ccccc3-c3ccccc32)c(OC)c1 450330 AOCFTNCFFXNXRU-OEAKJJBVSA-N 342.398 4.556 30 50 EJEA O=C(Nc1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)F 2313166 VERASNSGCMSQDX-UHFFFAOYSA-N 339.210 4.611 30 50 EJEA Cc1cccc2c1[C@@H](C)/C(=C\c1cnc(-c3cccnc3)s1)C2=O 2325717373 FYLYPGMFSDFIHE-YRUBURHZSA-N 332.428 4.897 30 50 EJEA O=C(/C=C/Nc1ccc(Br)c(Cl)c1)c1ccccc1 449491 KNZZLZXRENYPLB-CMDGGOBGSA-N 336.616 4.911 30 50 EJEA C=CCOc1nc(-c2ccc(C)cc2)cc(-c2ccc(OC)cc2)n1 2495025 ACVIKPMCXOBIBM-UHFFFAOYSA-N 332.403 4.692 30 50 EJEA C=CCSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1 2701363 BIAUVZMDWRQRRK-UHFFFAOYSA-N 327.840 4.866 30 50 EJEA N#Cc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 5061397 LXCKGVIFQVSXJX-KEBDBYFISA-N 338.823 4.781 30 50 EJEA N#Cc1c([C@@H](C#N)c2ccccc2)cccc1[C@@H](C#N)c1ccccc1 1397750 DMNVMXPIBQUCCD-VXKWHMMOSA-N 333.394 4.869 30 50 EJEA O=C(O)c1ccc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1 12436586 TUTOSSAWRZMQLM-WOJGMQOQSA-N 348.379 4.974 30 50 EJEA C#CCCC1(CCC(=O)N2CCCCC[C@@H]2c2cccc(C)c2)N=N1 952882557 VHLPLFUABCZQLS-LJQANCHMSA-N 337.467 4.794 30 50 EJEA COc1cccc(C#CCSc2nccn2-c2ccc(C)cc2C)c1 1875341169 JGXODUIXNDLEDU-UHFFFAOYSA-N 348.471 4.642 30 50 EJEA O=C1CCCC2=C1[C@@H](c1ccccc1Cl)n1c(nc3ccccc31)N2 222632 GNCLNZCPZKNDNX-LJQANCHMSA-N 349.821 4.712 30 50 EJEA O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)n1c(nc3ccccc31)N2 222683 JPPVLLNZJXLHGA-LJQANCHMSA-N 349.821 4.712 30 50 EJEA CC1(C)OB(c2ccc(-c3ccc4ccccc4c3)cc2)OC1(C)C 169905127 ZSLFLUWKJNMNEH-UHFFFAOYSA-N 330.236 4.806 30 50 EJEA C[C@H](/N=C(/O)Cc1cccnc1)c1ccc(-c2cccc(C#N)c2)cc1 328587233 KUOGYETWFKYMJK-INIZCTEOSA-N 341.414 4.880 30 50 EJEA c1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1 4597019 GPJXKSUKJQPNSS-LKUDQCMESA-N 326.403 4.622 30 50 EJEA O=C(Cc1ccccc1)Oc1ccc(/C=C/C(=O)c2ccccc2)cc1 5278894 PEYFTQHWVHBMKD-DTQAZKPQSA-N 342.394 4.731 30 50 EJEA COc1ccc(N/C(C)=C/C(=O)c2ccc(Cl)cc2)c(OC)c1 4697237 ZIAUYCKZSSLION-ZRDIBKRKSA-N 331.799 4.556 30 50 EJEA Cc1cccc(NC(=S)N/N=C/c2cccc(Cl)c2Cl)c1 2571724 DBKYHODXFYXXPK-GIJQJNRQSA-N 338.263 4.622 30 50 EJEA N#Cc1ncc(C(F)(F)F)cc1Oc1ccc(Cl)c2cccnc12 3047620 HPCUQWXWSSRLHS-UHFFFAOYSA-N 349.699 4.966 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857513950 WYOKDIKHIXWWOC-OUAXMAOMSA-N 328.496 4.826 30 50 EJEA biogenic C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)c1cccc(C(C)=O)c1 19146404 FBRJEZGWGFGFGM-PMACEKPBSA-N 325.452 4.795 30 50 EJEA Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)N1C[C@@H](C)[C@@H]1C 887687927 XTALZIYTNOXKLK-CABCVRRESA-N 335.407 4.531 30 50 EJEA CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 2748031 SEIGAFFUOCLZPJ-CABCVRRESA-N 334.345 4.538 30 50 EJEA C=CCc1ccc(OCCCOc2ccc(Cl)cc2)c(OC)c1 2987075 BRRBLPKCHCNIJY-UHFFFAOYSA-N 332.827 4.925 30 50 EJEA Oc1ccc2cccc(/C=N\N=C\c3c(O)ccc4ccccc34)c2c1 4760448 BHDQMRQBJXZNAO-NQGGHMMCSA-N 340.382 4.857 30 50 EJEA Cc1ccc(COc2ccc(/C=N/OCc3cccnc3)cc2)cc1 2325749948 MZCHQBLJOXGPGS-OEAKJJBVSA-N 332.403 4.520 30 50 EJEA CSC1=N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)S1 4755233 RXOKEHNSNBUMSM-WQLSENKSSA-N 335.837 4.933 30 50 EJEA C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(OC)cc1 18164437 RGNJULITIRNBBJ-UHFFFAOYSA-N 331.419 4.933 30 50 EJEA CCc1c(C)sc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1C#N 433950 XWPQDGJIVGEFNV-SNVBAGLBSA-N 348.855 4.550 30 50 EJEA CSc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1245891 ONTBMGJFNYXNLF-WOJGMQOQSA-N 340.477 4.520 30 50 EJEA O=C(C[n+]1csc2ccccc21)c1ccc(-c2ccccc2)cc1 1594050 TWXFHNASOOYLIZ-UHFFFAOYSA-N 330.432 4.739 30 50 EJEA COc1cc2ccccc2cc1C(=O)Nc1sc(C)c(C)c1C#N 4843130 OJZOUHCHRRNAMF-UHFFFAOYSA-N 336.416 4.651 30 50 EJEA N#CCC[C@H](Nc1ncnc2sc3c(c12)CCC3)c1ccccc1 164328168 ZJFQCNKCTQORAA-HNNXBMFYSA-N 334.448 4.637 30 50 EJEA CCCc1ccc([C@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1 13751413 YQXZCCOOLIHALL-AWEZNQCLSA-N 330.472 4.915 30 50 EJEA N#C[C@H]1CCC[C@H](Nc2cccc(CSC3CCOCC3)c2)C1 252484690 GERIGUURLPMMHN-RDJZCZTQSA-N 330.497 4.593 30 50 EJEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)c(Cl)c1)O2 299738280 QOWNMFAUKDEOHJ-AUWJEWJLSA-N 335.186 4.932 30 50 EJEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(F)cc1 447516 ODWCREBGXCETFM-UHFFFAOYSA-N 345.373 4.696 30 50 EJEA C=CCOc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 5068685 BQZJDYCDVRPEMA-LFYBBSHMSA-N 343.220 4.910 30 50 EJEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CC[C@@H](c3ccccc3F)C1)C2 216195183 PDQWZLXJSYNYJC-VWKPWSFCSA-N 327.443 4.524 30 50 EJEA CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)cc1 107457 LQCFCHBEGMRWQL-OAQYLSRUSA-N 334.419 4.671 30 50 EJEA CC[C@H](C)c1ccc(OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 2857324 MXHUVYTYDPWYJB-LBPRGKRZSA-N 342.464 4.768 30 50 EJEA COc1ccc(/C=C/c2cc(C#N)ccn2)cc1OCc1ccccc1 328594230 BJVCDTCXYJSMBC-VQHVLOKHSA-N 342.398 4.711 30 50 EJEA CCC(C)(C)[C@@H]1CCc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C1 35347542 ZXMPPZQWSDETMJ-OAHLLOKOSA-N 349.478 4.752 30 50 EJEA O=C(/C=C/Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl 475525 CUINQYQJOFMNPS-AATRIKPKSA-N 336.174 4.531 30 50 EJEA CCc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(CC)cc3)C2=O)cc1 20432554 KCUOUANEPKQSJT-HOFJZWJUSA-N 345.486 4.793 30 50 EJEA C[C@H](C/N=C\c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3622743 BIWHCRMFAZGNGA-VZMLSGIISA-N 329.443 4.678 30 50 EJEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1c(Cl)cccc1Cl 2280363 DQUBJMKHLZVONH-GIJQJNRQSA-N 349.246 4.797 30 50 EJEA CC(C)c1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1 5690140 MALMYLVUDXYISK-RGVLZGJSSA-N 340.427 4.752 30 50 EJEA C/C(=C\c1cccc(Cl)c1Cl)C(=O)c1c(C)cc(C)[nH]c1=O 3998359 HNCIRQITIAECON-CSKARUKUSA-N 336.218 4.585 30 50 EJEA C=CCOc1c(Cl)cc(CN(C)[C@@H](C)c2cccnc2)cc1OC 55074022 YZEPOMHMGJWRNJ-AWEZNQCLSA-N 346.858 4.501 30 50 EJEA N#Cc1cc(CN2CC3(CCCC3)[C@H]2c2ccccc2)c(F)cc1F 1875405845 PTJOKABRCNVZLB-HXUWFJFHSA-N 338.401 4.954 30 50 EJEA O=C1C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)c2ccccc21 105434 DODMWLFQCYAYIN-UHFFFAOYSA-N 333.774 4.593 30 50 EJEA CC(C)(C)c1ccc(OCC/N=C(/S)Nc2ccccc2)cc1 13518615 UVCIDWYNCGVIJI-UHFFFAOYSA-N 328.481 4.761 30 50 EJEA CSC1=N/C(=C\c2ccccc2OCc2ccccc2)C(=O)S1 5102582 BZWYUBGELQJEJO-PTNGSMBKSA-N 341.457 4.599 30 50 EJEA CSc1ccc(C#N)cc1NC(=O)c1cccc(Cl)c1Cl 1383047 YTENHBSMLXPATB-UHFFFAOYSA-N 337.231 4.839 30 50 EJEA CCCCCCCCc1c(C)cc(C)cc1OC[C@H](O)CNC(C)C 100659177 ZVMAGOAYHSNCQK-HXUWFJFHSA-N 349.559 4.944 30 50 EJEA O=C1C(O)=C(c2ccc(-c3ccccc3)cc2)C(=O)c2ccccc21 290945 IHFLHZSBCRNHGG-UHFFFAOYSA-N 326.351 4.702 30 50 EJEA O=[N+]([O-])c1ccc(/C(=N/O)N(C2CCCCC2)C2CCCCC2)cc1 4991738 FLOLJUDEJGJPFB-VXPUYCOJSA-N 345.443 4.698 30 50 EJEA CCCC[C@@H](CC)COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169807789 ZFBGPHMLWLSONG-MRXNPFEDSA-N 332.293 4.581 30 50 EJEA in-vitro Cc1c(N=C(O)C2CCC(/N=C(/O)C3CC3)CC2)cccc1N(C)C 330014002 MPUDPDFOSFKWFZ-UHFFFAOYSA-N 343.471 4.574 30 50 EJEA C[C@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 13589385 KFHYZKCRXNRKRC-INIZCTEOSA-N 330.431 4.998 30 50 EJEA CCCc1ccc([C@@H](C)/N=C(/S)NCc2ccc(F)cc2)cc1 13751411 YQXZCCOOLIHALL-CQSZACIVSA-N 330.472 4.915 30 50 EJEA Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 353736 FUKSSBNALXGOLQ-UHFFFAOYSA-N 328.371 4.911 30 50 EJEA N#Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(F)c1 4869328 FTVOVJPHZHHIKH-UHFFFAOYSA-N 328.346 4.521 30 50 EJEA CN(C)c1ccc(N=C2C=CC(=Nc3ccc(N(C)C)cc3)C=C2)cc1 4624149 UMHUKMDUAKPMRT-UHFFFAOYSA-N 344.462 4.790 30 50 EJEA CCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OC(C)C 5906332 QOZZFZVWRQWOSB-UDWIEESQSA-N 332.831 4.972 30 50 EJEA C=CCSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)S1 4845245 UXVAYUCJWAWCTD-XFFZJAGNSA-N 330.261 4.883 30 50 EJEA CCC/C(=N\OCC)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O 18088362 CSPPKDPQLUUTND-CRRCBQERSA-N 327.490 4.502 30 50 EJEA in-vitro C[C@H](NC1CCC(C(=O)O)CC1)c1ccc(-c2cccc(C#N)c2)cc1 263422354 PGGWVVHPTSNDCJ-ULUNDTCASA-N 348.446 4.519 30 50 EJEA CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 4741838 DGEYNHYVNRJHLY-OAQYLSRUSA-N 343.430 4.621 30 50 EJEA C/C(=N\O)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccccc1 5092785 BJVVVJKLCSRCEH-CIAFOILYSA-N 333.343 4.713 30 50 EJEA N#Cc1ccccc1-c1ccc(CN2CCCC[C@H]2c2cccnc2)o1 215795886 BMGNAMFSYOCANY-NRFANRHFSA-N 343.430 4.940 30 50 EJEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1c(-c2ccccc2)ccnc1C 1616094759 DVPMJXNBRVXPKI-LPHOPBHVSA-N 332.447 4.792 30 50 EJEA O=C1CCCC2=C1[C@H](c1cccnc1)Nc1ccc3ccccc3c12 49965 TYGYPMLJUCPRRL-QFIPXVFZSA-N 326.399 4.908 30 50 EJEA C=CCSC1=N/C(=C\c2ccccc2OC2CCCC2)C(=O)S1 4845249 MTYGNCQZOQIMRN-QINSGFPZSA-N 345.489 4.898 30 50 EJEA N#Cc1cccc(-c2c(-c3ccccc3)ncn2Cc2cccnc2)c1 65397624 RRVYEVZCYCJYHK-UHFFFAOYSA-N 336.398 4.532 30 50 EJEA N#CCc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12 167340 GRDVSMNUJZGQQC-UHFFFAOYSA-N 335.716 4.764 30 50 EJEA Cc1cccc([C@@H]2CCCN2c2ccc(C#N)c(C(F)(F)F)c2)n1 150933628 OYSHWWATJCURNF-KRWDZBQOSA-N 331.341 4.622 30 50 EJEA CC(C)[C@H](C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1 1875328905 REFLESVJFLIKBY-IBGZPJMESA-N 347.393 4.624 30 50 EJEA CC1CCN(c2cc(C(C)C)c(C#N)c3nc4ccccc4n23)CC1 91866 XYAQAHDYWKMHNG-UHFFFAOYSA-N 332.451 4.719 30 50 EJEA CCO[C@@H]1C[C@H](/N=C(/O)[C@H]2CCC(=O)c3ccccc32)C1(CC)CC 328829329 UDATYJRTUAHQSF-YTQUADARSA-N 343.467 4.687 30 50 EJEA O=C1O[C@H](C/C(=N/Nc2ccccc2)c2ccccc2)c2ccccc21 390834847 HZWYPNBWFSCAAH-SSXUBFHHSA-N 342.398 4.805 30 50 EJEA CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)c(Cl)c1 1383046 UZKPBAWYLXVDLC-UHFFFAOYSA-N 337.231 4.839 30 50 EJEA C[C@@H](/N=C(/S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2 13497628 OMQVHWFEZXQLEN-RRCMXIFQSA-N 328.525 4.667 30 50 EJEA CCOc1ccccc1NC1=CC(=O)C[C@H](c2ccc(OC)cc2)C1 4179614 UOGTUBWMGWCDSO-MRXNPFEDSA-N 337.419 4.536 30 50 EJEA Cc1c(N[C@H](C)C(C)C)cccc1/C(O)=N/[C@H](C)[C@@H]1CCCOC1 330782532 PPUAFSYUKXCILW-BRWVUGGUSA-N 332.488 4.571 30 50 EJEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(Cl)cc1 2565309 RIYBVQRZEBHLND-UHFFFAOYSA-N 332.810 4.817 30 50 EJEA COc1ccc2cc(CNc3cc(C#N)c4ccccc4n3)ccc2c1 170633256 OKUDNZOZYJSMSB-UHFFFAOYSA-N 339.398 4.880 30 50 EJEA CC[C@H]1OCCC[C@H]1C(O)=Nc1nnc(-c2ccc(C)cc2C)s1 330253923 OYIFMXQKMHPPBE-HUUCEWRRSA-N 345.468 4.615 30 50 EJEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1 4333511 RRTDGOBHVBCFST-UHFFFAOYSA-N 332.451 4.610 30 50 EJEA CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 72400435 SVUQHVRAGMNPLW-IBGZPJMESA-N 344.536 4.754 30 50 EJEA N#CCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCCCC1 1752690 LKDGIFJXNSBNJG-UHFFFAOYSA-N 339.361 4.786 30 50 EJEA Cc1ccc(O)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 90271 QEHZDRWLINJKEE-OAQYLSRUSA-N 348.446 4.923 30 50 EJEA O=S(=O)(NN=C1CCCCCCCCCCC1)c1ccccc1 4695822 GRFHZWULSDBXPQ-UHFFFAOYSA-N 336.501 4.626 30 50 EJEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)c(C)c2)cc1 449347 WOWZLDNCAACWQC-MDZDMXLPSA-N 330.225 4.874 30 50 EJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc(-c2ccccc2)cc1 4913048 ZBEZPWRZJAIHQB-GOSISDBHSA-N 345.442 4.600 30 50 EJEA Cc1nc(Nc2nc3ccccc3s2)nc(-c2ccccc2)c1C#N 18119743 KMDOWHJWPJREHU-UHFFFAOYSA-N 343.415 4.677 30 50 EJEA N#Cc1ccccc1NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1 285754 PGPLDYHRFMGCLJ-HXUWFJFHSA-N 338.410 4.503 30 50 EJEA O=C(/C=C/Nc1ccc(Br)cc1Cl)c1ccccc1 303741 HYNIWWUIOZKCKS-CMDGGOBGSA-N 336.616 4.911 30 50 EJEA CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257359377 ZWROBJVXVCFTAR-YRWKUUEZSA-N 333.516 4.856 30 50 EJEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc(-c2ccccc2)cc1 4913044 ZBEZPWRZJAIHQB-SFHVURJKSA-N 345.442 4.600 30 50 EJEA C=CCOc1ccccc1CN[C@@H](C)c1cnn(-c2ccccc2)c1C 12708935 ZIJVEEFPDSXWIJ-KRWDZBQOSA-N 347.462 4.596 30 50 EJEA CCc1c(C)sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1C#N 433951 XWPQDGJIVGEFNV-JTQLQIEISA-N 348.855 4.550 30 50 EJEA C#CCn1c([C@H](C)c2ccc3cc(OC)ccc3c2)nc2ccccc21 561757 YDOBOTVUJWSKKL-MRXNPFEDSA-N 340.426 4.983 30 50 EJEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(O)c1 1257985 QSEQNCIGXZQSGC-HXUWFJFHSA-N 334.419 4.614 30 50 EJEA O=C(O)c1ccc(N/N=C/c2c(Cl)ccc(Cl)c2Cl)cc1 4039323 GXBQQIAKOZIWRT-CNHKJKLMSA-N 343.597 4.791 30 50 EJEA CC#CC[C@H](C)C/C=C/[C@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O 306147008 RKYUSKYNAZGMHK-OJAIZCLCSA-N 344.495 4.571 30 50 EJEA Cc1cccc(-n2c(C)cc(C=C3C(=O)c4ccccc4C3=O)c2C)c1 448685 NRSRRFJWMFFOEC-UHFFFAOYSA-N 341.410 4.865 30 50 EJEA C#CCN(N=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1 299817168 JDLMHEOHMFFSDW-UHFFFAOYSA-N 329.856 4.833 30 50 EJEA in-vitro N#Cc1ccccc1-c1ccc(CN2CCC[C@@H]2c2ccccn2)o1 72171436 ONCRFRPEZNYAOU-HXUWFJFHSA-N 329.403 4.550 30 50 EJEA Cc1ccc(-c2ccc(C(=O)N(C)C3(C#N)CCC3)c(F)c2)cc1C 170623020 YRAISNLBGALPAH-UHFFFAOYSA-N 336.410 4.628 30 50 EJEA Cc1nsc(C)c1C(=O)Nc1sc2c(c1C#N)[C@H](C)[C@@H](C)CC2 331814652 YDCXDUAFRYTKCU-DTWKUNHWSA-N 345.493 4.631 30 50 EJEA COc1ccccc1Oc1ccc(N/C=C/C(=O)c2ccco2)cc1 608544 JCPLZANOSXUCBQ-OUKQBFOZSA-N 335.359 4.889 30 50 EJEA CCCCCCCCCCNC(=O)[C@H](OC(C)=O)c1ccccc1 97950619 XDWZGIKJCUZYCW-LJQANCHMSA-N 333.472 4.548 30 50 EJEA O=C(/C=C/Nc1cccc(Cl)c1)c1ccc(Br)cc1 220361 GPZGFUUSEMQRAV-CMDGGOBGSA-N 336.616 4.911 30 50 EJEA CC[C@@H](C)c1ccc(OCC(=O)Nc2sc(C)c(C)c2C#N)cc1 611249 MXHUVYTYDPWYJB-GFCCVEGCSA-N 342.464 4.768 30 50 EJEA N#C[C@H]1CCC[C@@H](Nc2cccc(CSC3CCOCC3)c2)C1 252484688 GERIGUURLPMMHN-DOTOQJQBSA-N 330.497 4.593 30 50 EJEA CC(=O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 257359283 ZJTSNYHPKIGSEQ-AKYOXDBPSA-N 328.496 4.970 30 50 EJEA CCOc1ccccc1N/C=C/C(=O)c1ccc(Br)cc1 8572926 NFAMZWHHGOOOSG-VAWYXSNFSA-N 346.224 4.656 30 50 EJEA CCCc1cc(N2C[C@@H](C)C[C@H](C)C2)n2c(nc3ccccc32)c1C#N 409557 KXPXSOMNNSWCML-HOTGVXAUSA-N 346.478 4.794 30 50 EJEA CC(C)=NONc1cccc2c(NC(=O)ON=C(C)C)cccc12 4774909 LRHHWFWAUCUENR-UHFFFAOYSA-N 328.372 4.523 30 50 EJEA Cc1cc([C@H]2CCCCN2Cc2ccc(-c3ccccc3C#N)o2)no1 216124075 FXCTXJIOBNLEIK-HXUWFJFHSA-N 347.418 4.842 30 50 EJEA C/C(=N\NC(=S)Nc1ccc(C)cc1)c1ccc2ccccc2c1 288705 BNOMZDNVDHPBRJ-PXLXIMEGSA-N 333.460 4.859 30 50 EJEA CN1C/C(=C/C=C/c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 33913220 UZMNXCUMVFUXQA-YDFQZSIMSA-N 341.454 4.781 30 50 EJEA C[C@@H](CCC#N)Sc1nnc(-c2ccncc2)n1C1CCCCC1 253416165 GJJBFQKROMFSFC-AWEZNQCLSA-N 341.484 4.630 30 50 EJEA CC(C)c1cccc(C(C)C)c1N=C(O)Cn1cnc(C2CC2)n1 328593619 OJZPUQQPADUCGV-UHFFFAOYSA-N 326.444 4.691 30 50 EJEA Cc1nc2ccccn2c1C(=O)/C=C/c1c(Cl)cccc1Cl 4003142 BXGXSQQTGMPLIK-CMDGGOBGSA-N 331.202 4.846 30 50 EJEA Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1 523444 RMRHNGGKWOPAEI-UHFFFAOYSA-N 335.407 4.755 30 50 EJEA N#Cc1c(Cl)nc(SCc2ccccc2)nc1-c1ccccc1 1383183 AEXBGUMFZCKXCD-UHFFFAOYSA-N 337.835 4.961 30 50 EJEA CCOc1ccc([C@@H](C)/N=C(/S)NCc2ccc(Cl)cc2)cc1 13496739 JLIOYJUFXPJOPJ-CYBMUJFWSA-N 348.899 4.875 30 50 EJEA C/C(N[C@H](C)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C 252693821 FTBDZFXCBOAPHD-RFRRCCGPSA-N 327.512 4.556 30 50 EJEA biogenic Cc1cc(C)c(C#N)c(SCc2ccc(Br)cc2)n1 67631 AULAUTWMVZMYJL-UHFFFAOYSA-N 333.254 4.625 30 50 EJEA CCCCc1ccc(C(=O)CSc2nc(C)cc(C)c2C#N)cc1 2952862 MHMXBZWVUXKFKQ-UHFFFAOYSA-N 338.476 4.888 30 50 EJEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1NCc1ccccc1 1775977006 VFMZVYLPRMGJTK-IRXDYDNUSA-N 333.366 4.569 30 50 EJEA N#Cc1cc(-c2ccccc2)nnc1Oc1cccc(C(F)(F)F)c1 1390987 SOMRVESARDMHGT-UHFFFAOYSA-N 341.292 4.826 30 50 EJEA CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 490791 PDMMFKSKQVNJMI-BLQWBTBKSA-N 344.495 4.840 30 50 EJEA biogenic,world C/C(=N\Nc1cc(Cl)nc(C)n1)c1ccc(Cl)c(Cl)c1 4503453 REKARQWIKGGHFJ-FBCYGCLPSA-N 329.618 4.581 30 50 EJEA O=C(Cc1ccccc1)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 4691518 MJCTYCOEXTXFBP-DTQAZKPQSA-N 341.410 4.764 30 50 EJEA N#Cc1cc2c(nc1SCc1ccc(Cl)cc1)C1CCN2CC1 4708052 YDIQOOKRSFTDRO-UHFFFAOYSA-N 341.867 4.596 30 50 EJEA O=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccc1 6343979 JGWUANPEPDUDHO-JLHYYAGUSA-N 334.396 4.863 30 50 EJEA Fc1c(F)c(F)c2c(F)c(Br)c(F)c(F)c2c1F 63148530 PMTDLHCXDWASRN-UHFFFAOYSA-N 333.000 4.576 30 50 EJEA in-vitro CCCCCC(=O)Nc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 2285652 HRKKYPSCGOXTHX-UHFFFAOYSA-N 347.414 4.668 30 50 EJEA C(=N/N=C(\Cc1ccccc1)c1nc2ccccc2[nH]1)\c1cccs1 5018679 MHCLYQQSNVEUBZ-FIXAYNGVSA-N 344.443 4.690 30 50 EJEA Cc1ccc([C@H](CCCC#N)NC[C@H]2CCCO[C@H]2C(C)C)cc1 252536149 HRKIAYRJMPVMFS-HKBOAZHASA-N 328.500 4.771 30 50 EJEA C[C@@H](O)C#Cc1cc(Cl)cc2nc(-c3ccccc3Cl)oc12 2518789 AAKYWUJQMAQBKX-SNVBAGLBSA-N 332.186 4.534 30 50 EJEA COc1ccc(/C=C/C(=O)/C=C(/c2ccccc2)C(F)(F)F)cc1 436811 BVFLTHZMFKDRPZ-DQBOXZGESA-N 332.321 4.923 30 50 EJEA CCCn1c[n+](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 3251973 ZUEIHLHQLYUWOF-UHFFFAOYSA-N 335.471 4.519 30 50 EJEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCCC[C@@H]4CC)[C@H]3C[C@@H]12 217395257 BYMRGAVEJANVRN-DJIXWYQQSA-N 345.527 4.565 30 50 EJEA biogenic CC(=O)[C@@]12O[C@]1(C)C[C@@H]1[C@@H]3CC[C@@H]4C=C(O)CC[C@]4(C)[C@H]3CC[C@@]12C 257346332 YJSXWOYIDNPTIW-WZARNJBPSA-N 344.495 4.808 30 50 EJEA N#Cc1nc([C@H]2C[C@H]2c2ccc(F)cc2)oc1NCCc1ccccc1 1775976197 PHZQJYITXQUXGP-ROUUACIJSA-N 347.393 4.611 30 50 EJEA CCC(=O)C1=C(O)CC[C@@H](c2cccc(Oc3ccccc3)c2)C1=O 13138868 GTCODNSYWCGIKU-KRWDZBQOSA-N 336.387 4.717 30 50 EJEA CC(=O)C1=C(C)C[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497335 WYOKDIKHIXWWOC-ATUYINLCSA-N 328.496 4.826 30 50 EJEA biogenic C=CCN(Cc1ccccc1F)C(=O)C(C)(C)c1cccc(Cl)c1 303762197 LALVLZIAWBWBEK-UHFFFAOYSA-N 345.845 4.972 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)cc1 4989860 VNYGGQMKMWKIRG-XSFVSMFZSA-N 333.347 4.833 30 50 EJEA CN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1 5138567 JUTWSMKHSDVLSS-UHFFFAOYSA-N 344.482 4.756 30 50 EJEA CC1(C)OB(c2ccc(-c3cccc4ccccc34)cc2)OC1(C)C 198084471 SUXXCEUPVUCFGP-UHFFFAOYSA-N 330.236 4.806 30 50 EJEA CC(C)N(C(=O)c1ccccc1-c1cc(C#N)n(C(F)F)c1)C(C)C 426662108 LXGHKWIPPBBPRF-UHFFFAOYSA-N 345.393 4.681 30 50 EJEA CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)c1ccccc1C#N 77458640 OLRBIOWGMMDAMV-UHFFFAOYSA-N 342.398 4.623 30 50 EJEA CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 1978411 YRKSSYNPYUTKRZ-UHFFFAOYSA-N 333.387 4.660 30 50 EJEA biogenic,in-vitro C[C@H]1CC(C)(C)N(C)c2ccc(C=C3C(=O)c4ccccc4C3=O)cc21 3471316 HRRBVDOQOKQBQJ-AWEZNQCLSA-N 345.442 4.871 30 50 EJEA CC(=C/c1ccccc1)/C=N/NC(=S)Nc1cccc(Cl)c1 2543755 JZKFYADBWBICLS-TZLNKHHCSA-N 329.856 4.716 30 50 EJEA C=CCCCCCOC(=O)C12CC(C(=O)OCCCCCC=C)(C1)C2 43198579 SKSPWIGRYJARDY-UHFFFAOYSA-N 348.483 4.736 30 50 EJEA C#Cc1cc(NCc2cc(F)ccc2N(C)C[C@H](C)CC)cnc1C 1875341956 QEQSKWROTZPGAA-OAHLLOKOSA-N 339.458 4.605 30 50 EJEA FC(F)(F)c1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S 1247527 ZXCRDFBUXNDEIX-KEBDBYFISA-N 348.353 4.509 30 50 EJEA Cc1ccc(Nc2ncc(C#N)c(Nc3ccccc3)c2C#N)cc1 287045 HDAUVGARIUTHJF-UHFFFAOYSA-N 325.375 4.621 30 50 EJEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)cc1 4977100 PSGVOCBEPUSBFJ-YBFXNURJSA-N 341.754 4.954 30 50 EJEA O=C(/C=C\Nc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 4706665 VSMXHRFCSQQKRT-FPLPWBNLSA-N 337.162 4.710 30 50 EJEA CN1C(=O)/C(=C/c2ccccc2)S/C1=N/c1ccc(Cl)cc1 100987810 GOBXGXKHBANQPA-WGGXDPCSSA-N 328.824 4.574 30 50 EJEA COc1ccc(N/C(S)=N\c2cccc3ccccc23)cc1OC 13935011 GZFWWWWXGSGYFQ-UHFFFAOYSA-N 338.432 4.886 30 50 EJEA Cc1nsc(C)c1C(O)=Nc1nc([C@H]2C[C@H]3CC[C@H]2C3)cs1 329038501 ZOBWREASZSWCHI-SRVKXCTJSA-N 333.482 4.756 30 50 EJEA CCOC(=O)/C(=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)=O 3136863 OJZBBHWBJOSQFI-XNTDXEJSSA-N 346.467 4.523 30 50 EJEA CCOc1ccc([C@H](C)/N=C(/S)NCc2ccc(Cl)cc2)cc1 13496740 JLIOYJUFXPJOPJ-ZDUSSCGKSA-N 348.899 4.875 30 50 EJEA O=C1SC(SCc2ccccc2)=N/C1=C\C=C\c1ccco1 15016577 BSSQKKGYWVEKBS-VVGDYKIKSA-N 327.430 4.740 30 50 EJEA CCCNC(=O)c1ccsc1/N=C/c1ccccc1OCC(C)C 6399709 MSSRSMWCVBJJQN-CIAFOILYSA-N 344.480 4.673 30 50 EJEA C[C@H](/N=C(/S)NCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 13497291 UQGWXTAWOZSDBV-UGFPPAMCSA-N 346.515 4.806 30 50 EJEA C=CCOc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)c1 2873251 JGHWUEHQCPRKGT-INIZCTEOSA-N 335.447 4.621 30 50 EJEA C[C@H](C/N=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1 100091769 BIWHCRMFAZGNGA-CBTVAOKPSA-N 329.443 4.678 30 50 EJEA CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1Cl 1383042 WFTCKUMGYLMESQ-UHFFFAOYSA-N 337.231 4.839 30 50 EJEA CC(C)(C)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 2534685 HTEMGFMUAQKQCC-UHFFFAOYSA-N 339.822 4.926 30 50 EJEA N#C[C@H]1CCC[C@@H](Nc2ccc(NC(=O)N3CCCCCC3)cc2)C1 185744262 JNYNDRYXMJXKTR-QFBILLFUSA-N 340.471 4.589 30 50 EJEA N#Cc1c(NCc2ccccc2)ccnc1SCc1ccccc1 19595261 YOIHAVFIXRUTFV-UHFFFAOYSA-N 331.444 4.858 30 50 EJEA C[C@@H](C/N=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1 100091765 BIWHCRMFAZGNGA-YJZSVRAESA-N 329.443 4.678 30 50 EJEA N#Cc1c2c(c(Nc3ccccc3)n3c1nc1ccccc13)CCCC2 83461 MAWNMDSAHSUPFA-UHFFFAOYSA-N 338.414 4.982 30 50 EJEA CCCCCCCCc1c(C)cc(C)cc1OC[C@@H](O)CNC(C)C 100659179 ZVMAGOAYHSNCQK-FQEVSTJZSA-N 349.559 4.944 30 50 EJEA C=CCc1cccc(C(C)C)c1NC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 191481646 VVPBSAZPLBORDX-PKOBYXMFSA-N 342.483 4.618 30 50 EJEA C#Cc1cc(NCc2cc(F)ccc2N(C)C[C@@H](C)CC)cnc1C 1875341955 QEQSKWROTZPGAA-HNNXBMFYSA-N 339.458 4.605 30 50 EJEA COc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1OC 4799404 DXGWVIIWQWGZFY-XQNSMLJCSA-N 346.430 4.745 30 50 EJEA C=CCSc1cc(C)nc2c(-c3ccc(Cl)cc3)c(C)nn12 2201919 PFIKRYDSFQQFCV-UHFFFAOYSA-N 329.856 4.945 30 50 EJEA N#Cc1nc(-c2ccc(F)cc2)oc1NCc1ccccc1Cl 468083 DYDSXHSGBNUNFI-UHFFFAOYSA-N 327.746 4.618 30 50 EJEA N#Cc1c(OCc2ccccc2)nsc1SCc1ccccc1 1429315 MRMMSTUDTBRHQP-UHFFFAOYSA-N 338.457 4.886 30 50 EJEA Cc1ccc(C/N=C(/S)Nc2cc(C)ccc2OC(F)F)cc1 13519527 LEQRLBXGBHUWSQ-UHFFFAOYSA-N 336.407 4.803 30 50 EJEA COc1ccc(-c2c(C)c(-c3ccc(Cl)cc3)nc(N)c2C#N)cc1 20389446 DESZOXQUCDTGAE-UHFFFAOYSA-N 349.821 4.840 30 50 EJEA O=C1/C(=C\c2ccc(Cl)cc2Cl)C[C@H](C(=O)O)c2ccccc21 328593108 AZJMWGAVVCOYJB-QARUFBMTSA-N 347.197 4.832 30 50 EJEA COc1ccc(C(=O)/C=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 5006633 DVXQULDNLOPVAL-PKNBQFBNSA-N 349.342 4.760 30 50 EJEA Cc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C#N)cc1 13327725 BWLNNGKGIRMQRF-UHFFFAOYSA-N 333.416 4.551 30 50 EJEA C=CCN(CC=C)CCCOc1ccc(Br)cc1Cl 2839666 PXRCALSAQGFTNU-UHFFFAOYSA-N 344.680 4.545 30 50 EJEA C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N/c1ccccc1 100715777 VDWMFAALTYCWIK-VHEBQXMUSA-N 337.404 4.543 30 50 EJEA C/C(=N\O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257346559 QRBQTBMHAOMKGV-KDSFANJXSA-N 331.500 4.776 30 50 EJEA N#CC1(c2nnc(COc3ccccc3-c3ccccc3)o2)CCCC1 952874705 BDAKGASPQSCTBJ-UHFFFAOYSA-N 345.402 4.651 30 50 EJEA C#CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 95682135 UEYXJPFQJDFMGD-UHFFFAOYSA-N 344.070 4.564 30 50 EJEA CN(c1oc([C@@H]2C[C@@H]2c2ccc(F)cc2)nc1C#N)C1CCCCC1 1775977582 ZSCRKLNZGDVQKA-IAGOWNOFSA-N 339.414 4.725 30 50 EJEA COc1ccc(Br)cc1/C=C1\CCc2ccccc2C1=O 214607 GDAFFAZVTDFCJZ-JLHYYAGUSA-N 343.220 4.670 30 50 EJEA Cc1cccc(C(=O)OC2=C(c3ccccc3)C(=O)c3ccccc32)c1 225817 WPYDRMOJAUJYND-UHFFFAOYSA-N 340.378 4.917 30 50 EJEA CC(C)(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1 20617340 DELDZCQTBKUTOE-GJZGRUSLSA-N 348.372 4.713 30 50 EJEA C[C@H]1CN(Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 225432637 CGHGFJUXKTXRFT-KXBFYZLASA-N 340.492 4.511 30 50 EJEA CC(C)(C)c1ccc(Oc2coc3cc(OCC#N)ccc3c2=O)cc1 1915101 BTXBEHKAPHJRLX-UHFFFAOYSA-N 349.386 4.785 30 50 EJEA Oc1c(Cl)cc(Cl)cc1/C=N/Nc1cccc2cccnc12 4991267 RJTGUNMALLHXFL-AWQFTUOYSA-N 332.190 4.693 30 50 EJEA C=CCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5068298 IMKKDIWBOYEYGI-DHZHZOJOSA-N 343.220 4.910 30 50 EJEA COc1ccc(/C=C2\CCC/C(=C\c3ccc(OC)cc3)C2=O)cc1 4567256 ZYMUNTZVOUBQAI-JSAVKQRWSA-N 334.415 4.924 30 50 EJEA biogenic C(=NNc1ncnc2ccccc12)c1c2ccccc2cc2ccccc12 238950598 YVWSJOKPMLZWBC-UHFFFAOYSA-N 348.409 5.382 30 50 EJEA N#Cc1sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c2c1N 291704 AYQQGYIYYGFQGA-UHFFFAOYSA-N 325.824 4.948 30 50 EJEA aggregator N#Cc1c(-c2cccnc2)cc(-c2ccc(Cl)c(Cl)c2)nc1N 33642755 JODWIXHGWFYDBN-UHFFFAOYSA-N 341.201 4.571 30 50 EJEA C=C[C@@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1 39423333 BXJGLPROAVAGKO-JOCHJYFZSA-N 330.427 4.542 30 50 EJEA C[C@@H](N[C@H](CCC#N)c1ccccc1)c1ccc(Br)o1 193039273 JOJHIISJKFCYPU-TZMCWYRMSA-N 333.229 4.738 30 50 EJEA N#C[C@@H](c1ccc(F)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 153415 NSLYLZYECDXPAV-HXUWFJFHSA-N 333.337 4.851 30 50 EJEA C=C(C)COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 453855 KTGYUQPAEDXUPM-UHFFFAOYSA-N 334.415 4.956 30 50 EJEA CSC1=N/C(=C\c2cccc(Oc3ccccc3)c2)C(=O)S1 4755430 ZGOIMIFBTQYOTO-PTNGSMBKSA-N 327.430 4.812 30 50 EJEA CC(C)c1csc([C@@H](C#N)C(=O)c2coc(C3CCCCC3)n2)n1 170600106 DGUAYFAGTFBDFM-ZDUSSCGKSA-N 343.452 4.792 30 50 EJEA Cc1scc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)c1C 180741529 JXPGVSNWMPICHB-LLVKDONJSA-N 345.374 4.600 30 50 EJEA COc1ccc(-c2ccc(C#N)c(SCc3ccccc3)n2)cc1 377247 RCQXAWNJEHBTFP-UHFFFAOYSA-N 332.428 4.921 30 50 EJEA Clc1cccc(Cl)c1/C=N/N=c1/[nH]c(-c2ccccc2)cs1 4985233 WHRYHHCBPAPNTR-DJKKODMXSA-N 348.258 4.985 30 50 EJEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2c(Cl)cc(Cl)cc21 299738316 UJWMMEFVCNXENZ-PQMHYQBVSA-N 341.577 4.969 30 50 EJEA N#CCCN(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 2167200 VCBMPEURCZUIBA-UHFFFAOYSA-N 347.340 4.653 30 50 EJEA C=CCc1ccc(OCCCOc2cccc(Cl)c2)c(OC)c1 2991282 YNDIGKHFMWJAEL-UHFFFAOYSA-N 332.827 4.925 30 50 EJEA C=CCOc1cc(Cl)c(CN[C@H]2CCCC[C@H]2C)cc1OCC 4820617 FKFUXXZCMLHBJY-PBHICJAKSA-N 337.891 4.972 30 50 EJEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccccc1C 225508698 GOXFOZHETZOCLE-RBBKRZOGSA-N 348.442 4.623 30 50 EJEA C[C@]12CC[C@@H]3[C@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@H]2C#N 252693828 FUZCPLHZMKOTCW-PZAQWVNCSA-N 341.495 4.832 30 50 EJEA biogenic CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc4ccccc4n32)cc1 4741839 DGEYNHYVNRJHLY-NRFANRHFSA-N 343.430 4.621 30 50 EJEA Cc1nc(-c2ccc(Cl)cc2Cl)sc1C(=O)/C=C/N(C)C 43798951 WLVAVNMPRNNXSJ-VOTSOKGWSA-N 341.263 4.683 30 50 EJEA C#CCCC(=O)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12 1875258000 RHSURASXPDXMJW-UHFFFAOYSA-N 334.350 4.518 30 50 EJEA CC1(C)CC(=O)C=C(Nc2ccc(OCC(F)(F)C(F)F)cc2)C1 230382 SONJVEWBAAHKRQ-UHFFFAOYSA-N 345.336 4.651 30 50 EJEA C/C(=C\C(=O)c1ccc(C)cc1)Nc1ccc(Br)cc1 2993306 KFSNCIPWXBRLIS-ACCUITESSA-N 330.225 4.956 30 50 EJEA N#Cc1ccc(N2CCC(C(F)(F)F)(C(F)(F)F)C2)cc1Cl 117327382 ILVPGJIEWLAGTD-UHFFFAOYSA-N 342.670 4.533 30 50 EJEA CCCCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1 100720163 GDHBBUPFTLXYKR-UHFFFAOYSA-N 335.488 4.503 30 50 EJEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2c(Cl)ccc(Cl)c21 299738135 ATGIGWPFFATNER-SDQBBNPISA-N 341.577 4.969 30 50 EJEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2F)cc1 315271 DOXKATOIQKNPDJ-CMDGGOBGSA-N 334.188 4.705 30 50 EJEA CC(C)n1c([C@H](C)/N=C(/O)[C@@H](C)c2ccccn2)nc2ccccc21 328590129 IUATYRKWDIGWRI-GJZGRUSLSA-N 336.439 4.833 30 50 EJEA Cc1ccc(-c2cc(Nc3oc(-c4ccccc4)nc3C#N)n[nH]2)cc1 1775974997 ATGIMQRPYHOMBT-UHFFFAOYSA-N 341.374 4.655 30 50 EJEA